#------------------------------------------------------------------------------
#$Date: 2020-06-05 14:10:37 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/80/1558049.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_1558049
loop_
_publ_author_name
'Gálico, Diogo A'
'Ovens, Jeffrey S.'
'Murugesu, Muralee'
_publ_section_title
;
 NIR-to-NIR emission on a water-soluble {Er₆} and
 {Er₃Yb₃} nanosized molecular wheel.
;
_journal_issue                   21
_journal_name_full               Nanoscale
_journal_page_first              11435
_journal_page_last               11439
_journal_paper_doi               10.1039/d0nr02236e
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety
'C36 H72 N11 O33 Yb6, 2 C H4 O, N O3, 2 C H2 Cl2, H2 O'
_chemical_formula_sum            'C40 H86 Cl4 N12 O39 Yb6'
_chemical_formula_weight         2539.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_update_record
;
2019-10-08 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                97.196(2)
_cell_angle_beta                 102.5490(10)
_cell_angle_gamma                98.363(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1098(3)
_cell_length_b                   12.8247(3)
_cell_length_c                   24.7696(6)
_cell_measurement_reflns_used    9774
_cell_measurement_temperature    201(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.27
_cell_volume                     3665.67(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
; 
 SHELXT 2014/5 (Sheldrick, 2014)
;
_diffrn_ambient_temperature      201(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            76587
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_min         1.627
_exptl_absorpt_coefficient_mu    7.820
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.301
_exptl_crystal_description       block
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.278
_refine_diff_density_min         -1.960
_refine_diff_density_rms         0.185
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     924
_refine_ls_number_reflns         16899
_refine_ls_number_restraints     433
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0115P)²+40.1846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0749
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14475
_reflns_number_total             16899
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nr02236e2.cif
_cod_data_source_block           S0131_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1558048--1558049.cif.'
_cod_database_code               1558049
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_shelxl_version_number     2018/3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.66062(2) 0.18455(2) 0.68397(2) 0.01713(6) Uani 1 1 d . . . . .
Yb2 Yb 0.38915(2) 0.23943(2) 0.60276(2) 0.01804(6) Uani 1 1 d . . . . .
Yb3 Yb 0.37111(2) 0.48999(2) 0.68078(2) 0.01878(6) Uani 1 1 d . . . . .
Yb4 Yb 0.44745(2) 0.67032(2) 0.81187(2) 0.01901(6) Uani 1 1 d . . . . .
Yb5 Yb 0.70121(2) 0.58209(2) 0.88764(2) 0.01717(6) Uani 1 1 d . . . . .
Yb6 Yb 0.76716(2) 0.32630(2) 0.82864(2) 0.01632(6) Uani 1 1 d . . . . .
O1 O 0.8155(4) 0.0759(4) 0.7048(2) 0.0350(12) Uani 1 1 d . . . . .
O2 O 0.6474(4) 0.0124(4) 0.7140(2) 0.0369(13) Uani 1 1 d . . . . .
O3 O 0.7893(6) -0.0702(5) 0.7385(3) 0.0571(18) Uani 1 1 d . . . . .
O4 O 0.8068(4) 0.3006(3) 0.74472(17) 0.0192(9) Uani 1 1 d . . . . .
O5 O 0.6599(4) 0.0783(4) 0.5971(2) 0.0319(12) Uani 1 1 d . . . . .
O6 O 0.5776(4) 0.3023(4) 0.63954(19) 0.0228(10) Uani 1 1 d . . . . .
O7 O 0.4545(4) 0.2546(4) 0.5163(2) 0.0312(11) Uani 1 1 d . . . . .
O8 O 0.3982(4) 0.0942(4) 0.5276(2) 0.0301(11) Uani 1 1 d . . . . .
O9 O 0.4644(6) 0.1218(5) 0.4550(2) 0.0496(17) Uani 1 1 d . . . . .
O10 O 0.4717(4) 0.1216(3) 0.65013(18) 0.0202(9) Uani 1 1 d . . . . .
O11 O 0.2115(4) 0.2134(4) 0.5344(2) 0.0316(12) Uani 1 1 d . . . . .
O12 O 0.3135(4) 0.3130(4) 0.66966(18) 0.0245(10) Uani 1 1 d . . . . .
O13 O 1.0539(6) 0.1293(7) 0.8261(4) 0.076(2) Uani 1 1 d . . . . .
H13 H 1.016628 0.118464 0.792457 0.114 Uiso 1 1 calc R U . . .
O16 O 0.3895(4) 0.4142(3) 0.59759(18) 0.0205(9) Uani 1 1 d . . . . .
O17 O 0.1835(4) 0.5104(5) 0.6409(2) 0.0386(13) Uani 1 1 d . . . . .
O18 O 0.4804(4) 0.6429(4) 0.72813(18) 0.0259(11) Uani 1 1 d . . . . .
O19 O 0.3024(5) 0.7793(4) 0.7882(3) 0.0400(13) Uani 1 1 d . . . . .
O20 O 0.4758(5) 0.8572(4) 0.7948(2) 0.0373(13) Uani 1 1 d . . . . .
O21 O 0.3365(6) 0.9454(5) 0.7792(4) 0.080(3) Uani 1 1 d . . . . .
O22 O 0.3129(4) 0.5348(4) 0.75715(18) 0.0229(10) Uani 1 1 d . . . . .
O23 O 0.5135(4) 0.5469(4) 0.8583(2) 0.0233(10) Uani 1 1 d . . . . .
O24 O 0.4732(5) 0.7824(4) 0.9014(2) 0.0401(14) Uani 1 1 d . . . . .
O25 O 0.7004(5) 0.7321(4) 0.9633(2) 0.0390(13) Uani 1 1 d . . . . .
O26 O 0.6585(5) 0.5731(4) 0.9803(2) 0.0348(12) Uani 1 1 d . . . . .
O27 O 0.6508(6) 0.7070(5) 1.0409(2) 0.0533(17) Uani 1 1 d . . . . .
O28 O 0.6358(4) 0.7148(4) 0.84602(19) 0.0239(10) Uani 1 1 d . . . . .
O29 O 0.8856(4) 0.6015(4) 0.9507(2) 0.0334(12) Uani 1 1 d . . . . .
O30 O 0.7435(4) 0.4940(3) 0.81186(17) 0.0192(9) Uani 1 1 d . . . . .
O31 O 0.9185(4) 0.3489(5) 0.9267(2) 0.0379(13) Uani 1 1 d . . . . .
O32 O 0.9680(4) 0.4110(4) 0.85737(19) 0.0315(12) Uani 1 1 d . . . . .
O33 O 1.0876(4) 0.4408(5) 0.9393(2) 0.0450(15) Uani 1 1 d . . . . .
O34 O 0.6960(4) 0.4092(3) 0.89469(17) 0.0207(9) Uani 1 1 d . . . . .
O35 O 0.8522(5) 0.1723(4) 0.8349(2) 0.0342(12) Uani 1 1 d . . . . .
O36 O 0.6118(4) 0.2383(4) 0.76469(18) 0.0229(10) Uani 1 1 d . . . . .
O37 O -0.0551(6) 0.4328(7) 0.5359(3) 0.067(2) Uani 1 1 d . . . . .
O38 O -0.0408(7) 0.2896(7) 0.4839(3) 0.079(2) Uani 1 1 d . . . . .
O39 O 0.0984(5) 0.3642(6) 0.5531(3) 0.064(2) Uani 1 1 d . . . . .
O43 O 0.53425(2) 0.43796(2) 0.72870(2) 0.0421(13) Uani 1 1 d D U . . .
H432 H 0.50994(2) 0.37223(2) 0.74102(2) 0.063 Uiso 1 1 d D U . . .
H431 H 0.59758(2) 0.48912(2) 0.75221(2) 0.063 Uiso 1 1 d D U . . .
N1 N 0.7533(5) 0.0034(5) 0.7199(3) 0.0302(13) Uani 1 1 d . . . . .
N2 N 0.7963(4) 0.2720(4) 0.6305(2) 0.0202(11) Uani 1 1 d . . . . .
N3 N 0.4392(5) 0.1563(5) 0.4987(2) 0.0278(13) Uani 1 1 d . . . . .
N4 N 0.2366(5) 0.1006(4) 0.6211(2) 0.0269(10) Uani 1 1 d D . . . .
N6 N 0.3761(5) 0.6294(5) 0.6164(2) 0.0262(13) Uani 1 1 d . . . . .
N7 N 0.3720(7) 0.8628(5) 0.7876(3) 0.0405(16) Uani 1 1 d . . . . .
N8 N 0.3027(5) 0.6039(5) 0.8638(2) 0.0262(13) Uani 1 1 d . . . . .
N9 N 0.6693(5) 0.6714(5) 0.9963(2) 0.0285(13) Uani 1 1 d . . . . .
N10 N 0.8563(5) 0.7000(4) 0.8583(2) 0.0261(9) Uani 1 1 d D . . . .
N11 N 0.9933(5) 0.4008(5) 0.9087(2) 0.0283(13) Uani 1 1 d . . . . .
N12 N 0.6616(5) 0.1928(4) 0.8726(2) 0.0262(9) Uani 1 1 d D . . . .
N13 N 0.0000(6) 0.3623(7) 0.5227(3) 0.0465(18) Uani 1 1 d . . . . .
C1 C 0.8922(6) 0.3476(6) 0.6710(3) 0.0257(15) Uani 1 1 d . . . . .
H1A H 0.873501 0.420400 0.673627 0.031 Uiso 1 1 calc R U . . .
H1AB H 0.963219 0.349178 0.657238 0.031 Uiso 1 1 calc R U . . .
C2 C 0.9124(5) 0.3150(6) 0.7280(3) 0.0230(14) Uani 1 1 d . . . . .
H2A H 0.943265 0.247654 0.726929 0.028 Uiso 1 1 calc R U . . .
H2AB H 0.969330 0.370913 0.755406 0.028 Uiso 1 1 calc R U . . .
C3 C 0.8417(6) 0.1871(6) 0.6011(3) 0.0273(15) Uani 1 1 d . . . . .
H3A H 0.893729 0.156023 0.628792 0.033 Uiso 1 1 calc R U . . .
H3AB H 0.886614 0.217795 0.576099 0.033 Uiso 1 1 calc R U . . .
C4 C 0.7445(7) 0.1001(6) 0.5668(3) 0.0338(17) Uani 1 1 d . . . . .
H4A H 0.709556 0.123114 0.531284 0.041 Uiso 1 1 calc R U . . .
H4AB H 0.775072 0.034381 0.557500 0.041 Uiso 1 1 calc R U . . .
C5 C 0.7280(6) 0.3310(6) 0.5916(3) 0.0255(14) Uani 1 1 d . . . . .
H5A H 0.684753 0.281282 0.557169 0.031 Uiso 1 1 calc R U . . .
H5AB H 0.780306 0.387052 0.580678 0.031 Uiso 1 1 calc R U . . .
C6 C 0.6453(6) 0.3816(5) 0.6193(3) 0.0245(14) Uani 1 1 d . . . . .
H6A H 0.688586 0.438193 0.650860 0.029 Uiso 1 1 calc R U . . .
H6AB H 0.594878 0.414829 0.592036 0.029 Uiso 1 1 calc R U . . .
C8 C 0.4078(5) 0.0181(5) 0.6452(3) 0.0254(13) Uani 1 1 d D . . . .
H8A H 0.448542 -0.021072 0.672927 0.030 Uiso 0.820(8) 1 calc R U P A 1
H8B H 0.399270 -0.021967 0.607240 0.030 Uiso 0.820(8) 1 calc R U P A 1
H8C H 0.411764 0.000941 0.683351 0.030 Uiso 0.180(8) 1 calc R U P A 2
H8D H 0.445327 -0.033418 0.625691 0.030 Uiso 0.180(8) 1 calc R U P A 2
C10 C 0.2372(6) 0.2500(5) 0.6937(3) 0.0275(14) Uani 1 1 d D . . . .
H10A H 0.187221 0.294704 0.708718 0.033 Uiso 0.820(8) 1 calc R U P A 1
H10B H 0.281660 0.221106 0.725079 0.033 Uiso 0.820(8) 1 calc R U P A 1
H10C H 0.158543 0.264044 0.680017 0.033 Uiso 0.180(8) 1 calc R U P A 2
H10D H 0.259400 0.271971 0.734878 0.033 Uiso 0.180(8) 1 calc R U P A 2
C12 C 0.1297(7) 0.1168(6) 0.5262(3) 0.0345(15) Uani 1 1 d D . . . .
H12A H 0.115791 0.080496 0.486972 0.041 Uiso 0.820(8) 1 calc R U P A 1
H12B H 0.055888 0.134532 0.532134 0.041 Uiso 0.820(8) 1 calc R U P A 1
H12C H 0.155720 0.056652 0.506286 0.041 Uiso 0.180(8) 1 calc R U P A 2
H12D H 0.053732 0.124953 0.504031 0.041 Uiso 0.180(8) 1 calc R U P A 2
C13 C 0.4327(7) 0.5869(6) 0.5727(3) 0.0280(15) Uani 1 1 d . . . . .
H13A H 0.516631 0.596934 0.588627 0.034 Uiso 1 1 calc R U . . .
H13B H 0.419611 0.627194 0.540989 0.034 Uiso 1 1 calc R U . . .
C14 C 0.3857(6) 0.4702(5) 0.5518(3) 0.0262(15) Uani 1 1 d . . . . .
H14A H 0.305324 0.461209 0.529754 0.031 Uiso 1 1 calc R U . . .
H14B H 0.431722 0.440839 0.527088 0.031 Uiso 1 1 calc R U . . .
C15 C 0.2579(8) 0.6436(7) 0.5916(3) 0.042(2) Uani 1 1 d . . . . .
H15A H 0.227877 0.595972 0.554985 0.051 Uiso 1 1 calc R U . . .
H15B H 0.258472 0.718285 0.585039 0.051 Uiso 1 1 calc R U . . .
C16 C 0.1807(8) 0.6180(8) 0.6304(4) 0.048(2) Uani 1 1 d . . . . .
H16A H 0.207522 0.668583 0.666106 0.058 Uiso 1 1 calc R U . . .
H16B H 0.101059 0.625130 0.612958 0.058 Uiso 1 1 calc R U . . .
C17 C 0.4458(7) 0.7310(6) 0.6498(3) 0.0338(17) Uani 1 1 d . . . . .
H17A H 0.395333 0.774444 0.665388 0.041 Uiso 1 1 calc R U . . .
H17B H 0.483182 0.772407 0.625409 0.041 Uiso 1 1 calc R U . . .
C18 C 0.5359(6) 0.7077(6) 0.6968(3) 0.0285(15) Uani 1 1 d . . . . .
H18A H 0.591226 0.670456 0.681365 0.034 Uiso 1 1 calc R U . . .
H18B H 0.578734 0.775144 0.720923 0.034 Uiso 1 1 calc R U . . .
C19 C 0.1940(6) 0.5677(6) 0.8211(3) 0.0303(16) Uani 1 1 d . . . . .
H19A H 0.164797 0.630200 0.807543 0.036 Uiso 1 1 calc R U . . .
H19B H 0.135948 0.529946 0.837970 0.036 Uiso 1 1 calc R U . . .
C20 C 0.2116(6) 0.4938(6) 0.7726(3) 0.0268(15) Uani 1 1 d . . . . .
H20A H 0.217130 0.422513 0.783321 0.032 Uiso 1 1 calc R U . . .
H20B H 0.144731 0.485334 0.740279 0.032 Uiso 1 1 calc R U . . .
C21 C 0.3418(7) 0.5143(6) 0.8919(3) 0.0300(16) Uani 1 1 d . . . . .
H21A H 0.274191 0.458445 0.889138 0.036 Uiso 1 1 calc R U . . .
H21B H 0.376158 0.541600 0.932204 0.036 Uiso 1 1 calc R U . . .
C22 C 0.4292(6) 0.4647(6) 0.8665(3) 0.0268(15) Uani 1 1 d . . . . .
H22A H 0.466602 0.419418 0.891799 0.032 Uiso 1 1 calc R U . . .
H22B H 0.390029 0.419089 0.830159 0.032 Uiso 1 1 calc R U . . .
C23 C 0.2898(7) 0.6908(7) 0.9056(3) 0.0360(18) Uani 1 1 d . . . . .
H23A H 0.245653 0.660392 0.931001 0.043 Uiso 1 1 calc R U . . .
H23B H 0.246040 0.740372 0.886271 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4037(7) 0.7508(7) 0.9392(3) 0.0394(19) Uani 1 1 d . . . . .
H24A H 0.393197 0.814841 0.963039 0.047 Uiso 1 1 calc R U . . .
H24B H 0.442322 0.705211 0.963880 0.047 Uiso 1 1 calc R U . . .
C26 C 0.9791(7) 0.6805(6) 0.9485(3) 0.0346(14) Uani 1 1 d D . . . .
H26A H 1.052978 0.659279 0.964879 0.041 Uiso 0.707(7) 1 calc R U P B 1
H26B H 0.975264 0.749796 0.969974 0.041 Uiso 0.707(7) 1 calc R U P B 1
H26C H 1.041024 0.644234 0.939259 0.041 Uiso 0.293(7) 1 calc R U P B 2
H26D H 1.009631 0.724221 0.986134 0.041 Uiso 0.293(7) 1 calc R U P B 2
C28 C 0.8141(6) 0.5483(5) 0.7814(3) 0.0258(12) Uani 1 1 d D . . . .
H28A H 0.777966 0.528707 0.740784 0.031 Uiso 0.707(7) 1 calc R U P B 1
H28B H 0.889726 0.525098 0.788396 0.031 Uiso 0.707(7) 1 calc R U P B 1
H28C H 0.765813 0.580692 0.752809 0.031 Uiso 0.293(7) 1 calc R U P B 2
H28D H 0.850938 0.496385 0.761693 0.031 Uiso 0.293(7) 1 calc R U P B 2
C30 C 0.7079(6) 0.8121(5) 0.8469(3) 0.0287(13) Uani 1 1 d D . . . .
H30A H 0.684458 0.870618 0.869321 0.034 Uiso 0.707(7) 1 calc R U P B 1
H30B H 0.699116 0.827713 0.808169 0.034 Uiso 0.707(7) 1 calc R U P B 1
H30C H 0.730014 0.854512 0.885027 0.034 Uiso 0.293(7) 1 calc R U P B 2
H30D H 0.667838 0.854503 0.820705 0.034 Uiso 0.293(7) 1 calc R U P B 2
C32 C 0.6733(6) 0.3559(5) 0.9388(3) 0.0225(12) Uani 1 1 d D . . . .
H32A H 0.628683 0.396158 0.960415 0.027 Uiso 0.563(7) 1 calc R U P C 1
H32B H 0.746270 0.350191 0.964621 0.027 Uiso 0.563(7) 1 calc R U P C 1
H32C H 0.594273 0.361354 0.942276 0.027 Uiso 0.437(7) 1 calc R U P C 2
H32D H 0.726925 0.393295 0.974333 0.027 Uiso 0.437(7) 1 calc R U P C 2
C34 C 0.8203(7) 0.0965(6) 0.8684(3) 0.0344(14) Uani 1 1 d D . . . .
H34A H 0.890805 0.080835 0.892306 0.041 Uiso 0.563(7) 1 calc R U P C 1
H34B H 0.779010 0.029288 0.843553 0.041 Uiso 0.563(7) 1 calc R U P C 1
H34C H 0.862399 0.120428 0.908049 0.041 Uiso 0.437(7) 1 calc R U P C 2
H34D H 0.838789 0.026420 0.855330 0.041 Uiso 0.437(7) 1 calc R U P C 2
C36 C 0.5224(6) 0.1778(6) 0.7824(3) 0.0271(12) Uani 1 1 d D . . . .
H36A H 0.471607 0.127017 0.750107 0.033 Uiso 0.563(7) 1 calc R U P C 1
H36B H 0.475545 0.225906 0.797527 0.033 Uiso 0.563(7) 1 calc R U P C 1
H36C H 0.518576 0.100874 0.769233 0.033 Uiso 0.437(7) 1 calc R U P C 2
H36D H 0.447997 0.197053 0.765062 0.033 Uiso 0.437(7) 1 calc R U P C 2
C50 C 0.1747(14) 0.2757(8) 0.4090(7) 0.122(6) Uani 1 1 d D U . . .
H50A H 0.096784 0.268397 0.416083 0.146 Uiso 0.597(7) 1 calc R U P D 1
H50B H 0.230186 0.306559 0.445111 0.146 Uiso 0.597(7) 1 calc R U P D 1
H50C H 0.150360 0.305120 0.442568 0.146 Uiso 0.403(7) 1 calc R U P D 2
H50D H 0.258232 0.275121 0.419986 0.146 Uiso 0.403(7) 1 calc R U P D 2
C51 C 0.2154(12) 1.0481(15) 0.9435(7) 0.132(6) Uani 1 1 d D U . . .
H51A H 0.250732 1.116313 0.968866 0.158 Uiso 0.542(7) 1 calc R U P E 1
H51B H 0.151422 1.061515 0.914310 0.158 Uiso 0.542(7) 1 calc R U P E 1
H51C H 0.217713 1.125384 0.942951 0.158 Uiso 0.458(7) 1 calc R U P E 2
H51D H 0.193096 1.011353 0.904131 0.158 Uiso 0.458(7) 1 calc R U P E 2
C52 C 1.1499(10) 0.2068(10) 0.8332(6) 0.077(4) Uani 1 1 d . . . . .
H52A H 1.159100 0.256754 0.867860 0.116 Uiso 1 1 calc R U . . .
H52B H 1.140772 0.245664 0.801295 0.116 Uiso 1 1 calc R U . . .
H52C H 1.218053 0.173157 0.835414 0.116 Uiso 1 1 calc R U . . .
C53 C 1.0522(17) -0.1210(16) 0.7410(8) 0.144(7) Uani 1 1 d D U . . .
H53A H 0.969000 -0.123851 0.734903 0.172 Uiso 0.45(3) 1 calc R U P F 1
H53B H 1.069572 -0.192969 0.742722 0.172 Uiso 0.45(3) 1 calc R U P F 1
H53C H 1.078591 -0.093295 0.709985 0.172 Uiso 0.45(3) 1 calc R U P F 1
H53D H 1.044985 -0.140081 0.777320 0.172 Uiso 0.55(3) 1 calc R U P F 2
H53E H 1.126263 -0.133994 0.734356 0.172 Uiso 0.55(3) 1 calc R U P F 2
H53F H 0.989684 -0.164675 0.711224 0.172 Uiso 0.55(3) 1 calc R U P F 2
Cl1 Cl 0.1836(10) 0.3599(10) 0.3660(5) 0.1129(17) Uani 0.597(7) 1 d D U P D 1
Cl2 Cl 0.1988(8) 0.1552(6) 0.3892(3) 0.1129(17) Uani 0.597(7) 1 d D U P D 1
Cl3 Cl 0.3147(11) 1.0001(9) 0.9133(6) 0.174(2) Uani 0.542(7) 1 d D U P E 1
Cl4 Cl 0.1660(13) 0.9591(9) 0.9794(6) 0.174(2) Uani 0.542(7) 1 d D U P E 1
O14 O 1.1055(18) -0.0572(19) 0.7889(9) 0.141(11) Uani 0.55(3) 1 d D U P F 1
H14 H 1.135901 -0.093494 0.812032 0.211 Uiso 0.55(3) 1 calc R U P F 1
C7 C 0.2904(7) 0.0272(7) 0.6553(4) 0.0287(9) Uani 0.820(8) 1 d D . P A 1
H7A H 0.240779 -0.044197 0.645750 0.034 Uiso 0.820(8) 1 calc R U P A 1
H7AB H 0.298246 0.053869 0.695493 0.034 Uiso 0.820(8) 1 calc R U P A 1
C9 C 0.1639(7) 0.1587(7) 0.6498(4) 0.0287(9) Uani 0.820(8) 1 d D . P A 1
H9A H 0.118925 0.109157 0.667968 0.034 Uiso 0.820(8) 1 calc R U P A 1
H9AB H 0.109132 0.187218 0.622081 0.034 Uiso 0.820(8) 1 calc R U P A 1
C11 C 0.1705(7) 0.0416(7) 0.5656(3) 0.0287(9) Uani 0.820(8) 1 d D . P A 1
H11A H 0.103139 -0.007180 0.570341 0.034 Uiso 0.820(8) 1 calc R U P A 1
H11B H 0.219335 -0.002359 0.549103 0.034 Uiso 0.820(8) 1 calc R U P A 1
C25 C 0.9704(8) 0.6900(8) 0.8884(4) 0.0279(9) Uani 0.707(7) 1 d D . P B 1
H25A H 1.025859 0.753304 0.886216 0.034 Uiso 0.707(7) 1 calc R U P B 1
H25B H 0.992646 0.626232 0.869620 0.034 Uiso 0.707(7) 1 calc R U P B 1
C27 C 0.8317(9) 0.6665(7) 0.7976(4) 0.0279(9) Uani 0.707(7) 1 d D . P B 1
H27A H 0.896425 0.699949 0.783396 0.034 Uiso 0.707(7) 1 calc R U P B 1
H27B H 0.761819 0.692422 0.779616 0.034 Uiso 0.707(7) 1 calc R U P B 1
C29 C 0.8315(8) 0.8079(7) 0.8713(4) 0.0279(9) Uani 0.707(7) 1 d D . P B 1
H29A H 0.881242 0.858951 0.856048 0.034 Uiso 0.707(7) 1 calc R U P B 1
H29B H 0.849321 0.829769 0.912461 0.034 Uiso 0.707(7) 1 calc R U P B 1
C31 C 0.6044(11) 0.2447(8) 0.9128(5) 0.0282(9) Uani 0.563(7) 1 d D . P C 1
H31A H 0.598730 0.200913 0.942621 0.034 Uiso 0.563(7) 1 calc R U P C 1
H31B H 0.525592 0.250528 0.893261 0.034 Uiso 0.563(7) 1 calc R U P C 1
C33 C 0.7457(10) 0.1333(9) 0.9049(5) 0.0282(9) Uani 0.563(7) 1 d D . P C 1
H33A H 0.793669 0.180819 0.939105 0.034 Uiso 0.563(7) 1 calc R U P C 1
H33B H 0.703531 0.071101 0.916391 0.034 Uiso 0.563(7) 1 calc R U P C 1
C35 C 0.5755(10) 0.1162(9) 0.8278(4) 0.0282(9) Uani 0.563(7) 1 d D . P C 1
H35A H 0.514756 0.080466 0.843733 0.034 Uiso 0.563(7) 1 calc R U P C 1
H35B H 0.613101 0.060819 0.811355 0.034 Uiso 0.563(7) 1 calc R U P C 1
O15 O 1.046(3) -0.0184(16) 0.7411(14) 0.152(15) Uani 0.45(3) 1 d D U P F 2
H15 H 1.108990 0.019244 0.759344 0.228 Uiso 0.45(3) 1 calc R U P F 2
Cl1A Cl 0.1457(15) 0.3556(14) 0.3563(7) 0.1129(17) Uani 0.403(7) 1 d D U P D 2
Cl2A Cl 0.0980(12) 0.1437(8) 0.3824(5) 0.1129(17) Uani 0.403(7) 1 d D U P D 2
Cl3A Cl 0.3629(12) 1.0271(11) 0.9757(7) 0.174(2) Uani 0.458(7) 1 d D U P E 2
Cl4A Cl 0.1044(14) 1.0011(12) 0.9784(7) 0.174(2) Uani 0.458(7) 1 d D U P E 2
C7A C 0.2835(16) 0.0013(17) 0.6146(15) 0.0287(9) Uani 0.180(8) 1 d D . P A 2
H7AA H 0.275795 -0.023969 0.574332 0.034 Uiso 0.180(8) 1 calc R U P A 2
H7AC H 0.238697 -0.054471 0.629418 0.034 Uiso 0.180(8) 1 calc R U P A 2
C9A C 0.236(3) 0.1327(14) 0.6803(8) 0.0287(9) Uani 0.180(8) 1 d D . P A 2
H9AA H 0.304224 0.114210 0.704746 0.034 Uiso 0.180(8) 1 calc R U P A 2
H9AC H 0.166530 0.092701 0.688230 0.034 Uiso 0.180(8) 1 calc R U P A 2
C11A C 0.1230(16) 0.098(3) 0.5841(8) 0.0287(9) Uani 0.180(8) 1 d D . P A 2
H11C H 0.085662 0.153274 0.600874 0.034 Uiso 0.180(8) 1 calc R U P A 2
H11D H 0.074395 0.027583 0.581578 0.034 Uiso 0.180(8) 1 calc R U P A 2
C25A C 0.9500(18) 0.7528(14) 0.9071(7) 0.0279(9) Uani 0.293(7) 1 d D . P B 2
H25C H 0.926699 0.816056 0.925714 0.034 Uiso 0.293(7) 1 calc R U P B 2
H25D H 1.019276 0.777927 0.893951 0.034 Uiso 0.293(7) 1 calc R U P B 2
C27A C 0.9048(14) 0.6335(15) 0.8192(8) 0.0279(9) Uani 0.293(7) 1 d D . P B 2
H27C H 0.964953 0.600246 0.840918 0.034 Uiso 0.293(7) 1 calc R U P B 2
H27D H 0.941295 0.679563 0.796327 0.034 Uiso 0.293(7) 1 calc R U P B 2
C29A C 0.8127(15) 0.7846(15) 0.8292(9) 0.0279(9) Uani 0.293(7) 1 d D . P B 2
H29C H 0.793184 0.760238 0.788213 0.034 Uiso 0.293(7) 1 calc R U P B 2
H29D H 0.873350 0.849144 0.837974 0.034 Uiso 0.293(7) 1 calc R U P B 2
C31A C 0.6842(15) 0.2405(9) 0.9318(5) 0.0282(9) Uani 0.437(7) 1 d D . P C 2
H31C H 0.762755 0.233694 0.951241 0.034 Uiso 0.437(7) 1 calc R U P C 2
H31D H 0.629237 0.200867 0.949621 0.034 Uiso 0.437(7) 1 calc R U P C 2
C33A C 0.6914(11) 0.0874(10) 0.8627(7) 0.0282(9) Uani 0.437(7) 1 d D . P C 2
H33C H 0.649593 0.050706 0.824636 0.034 Uiso 0.437(7) 1 calc R U P C 2
H33D H 0.667911 0.044203 0.890116 0.034 Uiso 0.437(7) 1 calc R U P C 2
C35A C 0.5402(11) 0.1965(13) 0.8443(5) 0.0282(9) Uani 0.437(7) 1 d D . P C 2
H35C H 0.487426 0.141355 0.855476 0.034 Uiso 0.437(7) 1 calc R U P C 2
H35D H 0.521949 0.267140 0.856489 0.034 Uiso 0.437(7) 1 calc R U P C 2
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'
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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O6 Yb1 O10 69.91(16) . . ?
O6 Yb1 O36 93.70(17) . . ?
O10 Yb1 O36 85.04(15) . . ?
O6 Yb1 O4 97.88(16) . . ?
O10 Yb1 O4 150.55(16) . . ?
O36 Yb1 O4 68.67(15) . . ?
O6 Yb1 O5 91.42(18) . . ?
O10 Yb1 O5 78.88(17) . . ?
O36 Yb1 O5 160.29(16) . . ?
O4 Yb1 O5 129.37(16) . . ?
O6 Yb1 O2 149.73(17) . . ?
O10 Yb1 O2 79.82(17) . . ?
O36 Yb1 O2 84.30(18) . . ?
O4 Yb1 O2 109.29(18) . . ?
O5 Yb1 O2 81.72(19) . . ?
O6 Yb1 O1 152.64(17) . . ?
O10 Yb1 O1 126.48(17) . . ?
O36 Yb1 O1 108.44(18) . . ?
O4 Yb1 O1 76.40(17) . . ?
O5 Yb1 O1 73.21(18) . . ?
O2 Yb1 O1 51.92(17) . . ?
O6 Yb1 N2 71.23(17) . . ?
O10 Yb1 N2 125.98(16) . . ?
O36 Yb1 N2 133.49(16) . . ?
O4 Yb1 N2 70.27(16) . . ?
O5 Yb1 N2 66.08(17) . . ?
O2 Yb1 N2 130.06(18) . . ?
O1 Yb1 N2 81.76(18) . . ?
O6 Yb1 N1 168.28(17) . . ?
O10 Yb1 N1 104.18(17) . . ?
O36 Yb1 N1 95.88(17) . . ?
O4 Yb1 N1 91.90(17) . . ?
O5 Yb1 N1 77.33(18) . . ?
O2 Yb1 N1 26.21(17) . . ?
O1 Yb1 N1 25.78(17) . . ?
N2 Yb1 N1 106.41(18) . . ?
O6 Yb1 C2 99.71(17) . . ?
O10 Yb1 C2 169.13(17) . . ?
O36 Yb1 C2 92.61(16) . . ?
O4 Yb1 C2 24.11(16) . . ?
O5 Yb1 C2 105.27(17) . . ?
O2 Yb1 C2 110.55(18) . . ?
O1 Yb1 C2 64.32(18) . . ?
N2 Yb1 C2 49.98(17) . . ?
N1 Yb1 C2 86.60(18) . . ?
O6 Yb1 C6 23.00(16) . . ?
O10 Yb1 C6 91.47(16) . . ?
O36 Yb1 C6 104.03(18) . . ?
O4 Yb1 C6 82.68(17) . . ?
O5 Yb1 C6 87.83(18) . . ?
O2 Yb1 C6 167.49(19) . . ?
O1 Yb1 C6 131.06(17) . . ?
N2 Yb1 C6 49.46(17) . . ?
N1 Yb1 C6 155.68(18) . . ?
C2 Yb1 C6 78.78(18) . . ?
O6 Yb1 Yb6 103.17(12) . . ?
O10 Yb1 Yb6 119.77(11) . . ?
O36 Yb1 Yb6 34.78(11) . . ?
O4 Yb1 Yb6 34.86(11) . . ?
O5 Yb1 Yb6 159.27(13) . . ?
O2 Yb1 Yb6 92.33(14) . . ?
O1 Yb1 Yb6 87.46(13) . . ?
N2 Yb1 Yb6 104.49(12) . . ?
N1 Yb1 Yb6 88.55(12) . . ?
C2 Yb1 Yb6 58.21(12) . . ?
C6 Yb1 Yb6 99.83(13) . . ?
O12 Yb2 O10 97.88(17) . . ?
O12 Yb2 O6 100.77(17) . . ?
O10 Yb2 O6 69.24(16) . . ?
O12 Yb2 O16 70.09(16) . . ?
O10 Yb2 O16 145.60(15) . . ?
O6 Yb2 O16 81.21(16) . . ?
O12 Yb2 O11 92.05(17) . . ?
O10 Yb2 O11 129.69(17) . . ?
O6 Yb2 O11 155.65(17) . . ?
O16 Yb2 O11 83.89(17) . . ?
O12 Yb2 O7 148.21(17) . . ?
O10 Yb2 O7 111.71(17) . . ?
O6 Yb2 O7 80.10(17) . . ?
O16 Yb2 O7 78.77(16) . . ?
O11 Yb2 O7 78.17(17) . . ?
O12 Yb2 O8 153.94(16) . . ?
O10 Yb2 O8 76.23(16) . . ?
O6 Yb2 O8 100.69(17) . . ?
O16 Yb2 O8 128.01(15) . . ?
O11 Yb2 O8 73.82(18) . . ?
O7 Yb2 O8 51.25(16) . . ?
O12 Yb2 N4 70.87(17) . . ?
O10 Yb2 N4 69.93(17) . . ?
O6 Yb2 N4 136.56(17) . . ?
O16 Yb2 N4 129.80(17) . . ?
O11 Yb2 N4 67.26(18) . . ?
O7 Yb2 N4 129.40(17) . . ?
O8 Yb2 N4 83.37(17) . . ?
O12 Yb2 N3 166.21(17) . . ?
O10 Yb2 N3 93.94(17) . . ?
O6 Yb2 N3 90.02(16) . . ?
O16 Yb2 N3 103.55(16) . . ?
O11 Yb2 N3 74.86(17) . . ?
O7 Yb2 N3 25.57(16) . . ?
O8 Yb2 N3 25.69(16) . . ?
N4 Yb2 N3 106.96(17) . . ?
O12 Yb2 C8 97.78(17) . . ?
O10 Yb2 C8 23.09(15) . . ?
O6 Yb2 C8 92.01(16) . . ?
O16 Yb2 C8 164.49(17) . . ?
O11 Yb2 C8 106.78(18) . . ?
O7 Yb2 C8 113.98(17) . . ?
O8 Yb2 C8 66.84(17) . . ?
N4 Yb2 C8 49.52(17) . . ?
N3 Yb2 C8 90.31(18) . . ?
O12 Yb2 C10 22.20(17) . . ?
O10 Yb2 C10 85.53(18) . . ?
O6 Yb2 C10 113.38(17) . . ?
O16 Yb2 C10 90.60(17) . . ?
O11 Yb2 C10 85.84(18) . . ?
O7 Yb2 C10 161.59(19) . . ?
O8 Yb2 C10 132.36(16) . . ?
N4 Yb2 C10 48.99(17) . . ?
N3 Yb2 C10 154.45(16) . . ?
C8 Yb2 C10 79.24(18) . . ?
O12 Yb2 C7A 92.7(6) . . ?
O10 Yb2 C7A 50.2(3) . . ?
O6 Yb2 C7A 119.2(3) . . ?
O16 Yb2 C7A 156.2(4) . . ?
O11 Yb2 C7A 80.3(4) . . ?
O7 Yb2 C7A 114.9(7) . . ?
O8 Yb2 C7A 63.8(7) . . ?
N4 Yb2 C7A 26.5(4) . . ?
N3 Yb2 C7A 89.4(7) . . ?
C8 Yb2 C7A 27.2(3) . . ?
C10 Yb2 C7A 70.6(6) . . ?
O22 Yb3 O18 71.06(16) . . ?
O22 Yb3 O16 165.58(16) . . ?
O18 Yb3 O16 123.09(16) . . ?
O22 Yb3 O12 98.24(17) . . ?
O18 Yb3 O12 151.92(17) . . ?
O16 Yb3 O12 70.45(16) . . ?
O22 Yb3 O43 93.63(12) . . ?
O18 Yb3 O43 76.21(13) . . ?
O16 Yb3 O43 92.85(11) . . ?
O12 Yb3 O43 78.76(12) . . ?
O22 Yb3 O17 80.03(18) . . ?
O18 Yb3 O17 112.4(2) . . ?
O16 Yb3 O17 90.84(18) . . ?
O12 Yb3 O17 90.21(19) . . ?
O43 Yb3 O17 166.42(14) . . ?
O22 Yb3 N6 115.81(18) . . ?
O18 Yb3 N6 70.15(17) . . ?
O16 Yb3 N6 70.65(17) . . ?
O12 Yb3 N6 135.89(17) . . ?
O43 Yb3 N6 123.11(14) . . ?
O17 Yb3 N6 70.41(19) . . ?
O22 Yb3 C18 93.22(17) . . ?
O18 Yb3 C18 23.91(16) . . ?
O16 Yb3 C18 100.35(17) . . ?
O12 Yb3 C18 158.98(19) . . ?
O43 Yb3 C18 83.00(14) . . ?
O17 Yb3 C18 109.2(2) . . ?
N6 Yb3 C18 49.98(18) . . ?
O22 Yb3 C16 81.5(2) . . ?
O18 Yb3 C16 89.5(2) . . ?
O16 Yb3 C16 95.01(19) . . ?
O12 Yb3 C16 115.1(2) . . ?
O43 Yb3 C16 165.75(19) . . ?
O17 Yb3 C16 25.3(2) . . ?
N6 Yb3 C16 49.6(2) . . ?
C18 Yb3 C16 83.9(2) . . ?
O22 Yb3 Yb4 36.99(11) . . ?
O18 Yb3 Yb4 35.18(11) . . ?
O16 Yb3 Yb4 157.44(12) . . ?
O12 Yb3 Yb4 125.68(11) . . ?
O43 Yb3 Yb4 77.059(8) . . ?
O17 Yb3 Yb4 103.70(14) . . ?
N6 Yb3 Yb4 97.77(13) . . ?
C18 Yb3 Yb4 58.79(12) . . ?
C16 Yb3 Yb4 91.33(16) . . ?
O22 Yb3 Yb2 133.96(12) . . ?
O18 Yb3 Yb2 141.52(13) . . ?
O16 Yb3 Yb2 37.10(11) . . ?
O12 Yb3 Yb2 36.44(11) . . ?
O43 Yb3 Yb2 73.792(9) . . ?
O17 Yb3 Yb2 101.94(14) . . ?
N6 Yb3 Yb2 107.72(13) . . ?
C18 Yb3 Yb2 127.39(14) . . ?
C16 Yb3 Yb2 119.07(17) . . ?
Yb4 Yb3 Yb2 148.603(11) . . ?
O22 Yb3 H432 87.50(12) . . ?
O18 Yb3 H432 91.65(13) . . ?
O16 Yb3 H432 94.41(11) . . ?
O12 Yb3 H432 61.39(12) . . ?
O43 Yb3 H432 19.508(3) . . ?
O17 Yb3 H432 147.05(14) . . ?
N6 Yb3 H432 141.58(13) . . ?
C18 Yb3 H432 101.83(14) . . ?
C16 Yb3 H432 167.91(17) . . ?
Yb4 Yb3 H432 82.789(8) . . ?
Yb2 Yb3 H432 65.865(7) . . ?
O18 Yb4 O23 107.73(18) . . ?
O18 Yb4 O28 87.91(17) . . ?
O23 Yb4 O28 69.42(16) . . ?
O18 Yb4 O22 70.44(16) . . ?
O23 Yb4 O22 86.11(17) . . ?
O28 Yb4 O22 140.79(17) . . ?
O18 Yb4 O24 150.81(18) . . ?
O23 Yb4 O24 87.88(18) . . ?
O28 Yb4 O24 74.42(19) . . ?
O22 Yb4 O24 136.69(18) . . ?
O18 Yb4 O19 96.0(2) . . ?
O23 Yb4 O19 149.99(18) . . ?
O28 Yb4 O19 131.00(18) . . ?
O22 Yb4 O19 84.78(18) . . ?
O24 Yb4 O19 79.5(2) . . ?
O18 Yb4 O20 81.06(18) . . ?
O23 Yb4 O20 148.10(18) . . ?
O28 Yb4 O20 80.61(18) . . ?
O22 Yb4 O20 125.21(18) . . ?
O24 Yb4 O20 73.37(19) . . ?
O19 Yb4 O20 52.21(18) . . ?
O18 Yb4 N8 139.49(18) . . ?
O23 Yb4 N8 71.98(18) . . ?
O28 Yb4 N8 126.31(18) . . ?
O22 Yb4 N8 69.12(17) . . ?
O24 Yb4 N8 68.24(19) . . ?
O19 Yb4 N8 78.05(19) . . ?
O20 Yb4 N8 121.34(19) . . ?
O18 Yb4 N7 89.27(19) . . ?
O23 Yb4 N7 161.70(19) . . ?
O28 Yb4 N7 105.5(2) . . ?
O22 Yb4 N7 106.48(19) . . ?
O24 Yb4 N7 73.8(2) . . ?
O19 Yb4 N7 26.33(19) . . ?
O20 Yb4 N7 25.91(19) . . ?
N8 Yb4 N7 99.7(2) . . ?
O18 Yb4 C22 113.03(19) . . ?
O23 Yb4 C22 24.25(17) . . ?
O28 Yb4 C22 93.48(17) . . ?
O22 Yb4 C22 67.59(18) . . ?
O24 Yb4 C22 91.5(2) . . ?
O19 Yb4 C22 128.22(18) . . ?
O20 Yb4 C22 164.7(2) . . ?
N8 Yb4 C22 51.78(18) . . ?
N7 Yb4 C22 151.4(2) . . ?
O18 Yb4 Yb3 35.86(11) . . ?
O23 Yb4 Yb3 91.97(12) . . ?
O28 Yb4 Yb3 112.71(12) . . ?
O22 Yb4 Yb3 35.68(11) . . ?
O24 Yb4 Yb3 172.30(14) . . ?
O19 Yb4 Yb3 97.04(14) . . ?
O20 Yb4 Yb3 110.00(13) . . ?
N8 Yb4 Yb3 104.40(13) . . ?
N7 Yb4 Yb3 106.02(14) . . ?
C22 Yb4 Yb3 85.32(14) . . ?
O18 Yb4 Yb5 97.45(13) . . ?
O23 Yb4 Yb5 33.93(11) . . ?
O28 Yb4 Yb5 35.62(12) . . ?
O22 Yb4 Yb5 113.45(12) . . ?
O24 Yb4 Yb5 81.71(15) . . ?
O19 Yb4 Yb5 160.20(14) . . ?
O20 Yb4 Yb5 115.95(13) . . ?
N8 Yb4 Yb5 100.59(14) . . ?
N7 Yb4 Yb5 139.47(15) . . ?
C22 Yb4 Yb5 58.16(12) . . ?
Yb3 Yb4 Yb5 102.370(9) . . ?
O23 Yb5 O34 88.07(17) . . ?
O23 Yb5 O28 69.15(16) . . ?
O34 Yb5 O28 152.08(16) . . ?
O23 Yb5 O30 97.95(17) . . ?
O34 Yb5 O30 69.70(15) . . ?
O28 Yb5 O30 96.81(16) . . ?
O23 Yb5 O29 158.08(17) . . ?
O34 Yb5 O29 82.84(17) . . ?
O28 Yb5 O29 124.05(17) . . ?
O30 Yb5 O29 97.52(17) . . ?
O23 Yb5 O26 83.01(18) . . ?
O34 Yb5 O26 77.36(16) . . ?
O28 Yb5 O26 113.98(17) . . ?
O30 Yb5 O26 146.97(16) . . ?
O29 Yb5 O26 75.56(18) . . ?
O23 Yb5 O25 93.83(19) . . ?
O34 Yb5 O25 127.40(16) . . ?
O28 Yb5 O25 72.05(17) . . ?
O30 Yb5 O25 159.71(17) . . ?
O29 Yb5 O25 76.32(19) . . ?
O26 Yb5 O25 50.93(16) . . ?
O23 Yb5 N10 132.90(17) . . ?
O34 Yb5 N10 125.61(17) . . ?
O28 Yb5 N10 67.37(17) . . ?
O30 Yb5 N10 70.43(16) . . ?
O29 Yb5 N10 67.43(17) . . ?
O26 Yb5 N10 131.39(17) . . ?
O25 Yb5 N10 89.46(18) . . ?
O23 Yb5 N9 87.46(17) . . ?
O34 Yb5 N9 102.23(16) . . ?
O28 Yb5 N9 92.98(17) . . ?
O30 Yb5 N9 169.99(16) . . ?
O29 Yb5 N9 75.13(18) . . ?
O26 Yb5 N9 25.15(16) . . ?
O25 Yb5 N9 25.80(16) . . ?
N10 Yb5 N9 111.84(17) . . ?
O23 Yb5 C29 117.5(2) . . ?
O34 Yb5 C29 151.3(2) . . ?
O28 Yb5 C29 48.5(2) . . ?
O30 Yb5 C29 92.7(2) . . ?
O29 Yb5 C29 77.0(2) . . ?
O26 Yb5 C29 116.2(2) . . ?
O25 Yb5 C29 67.1(2) . . ?
N10 Yb5 C29 26.49(19) . . ?
N9 Yb5 C29 92.2(2) . . ?
O23 Yb5 C27 114.2(2) . . ?
O34 Yb5 C27 115.62(19) . . ?
O28 Yb5 C27 63.6(2) . . ?
O30 Yb5 C27 48.74(18) . . ?
O29 Yb5 C27 87.7(2) . . ?
O26 Yb5 C27 157.7(2) . . ?
O25 Yb5 C27 111.2(2) . . ?
N10 Yb5 C27 26.31(18) . . ?
N9 Yb5 C27 136.0(2) . . ?
C29 Yb5 C27 44.1(2) . . ?
O23 Yb5 Yb4 34.33(12) . . ?
O34 Yb5 Yb4 119.99(12) . . ?
O28 Yb5 Yb4 34.96(11) . . ?
O30 Yb5 Yb4 96.69(11) . . ?
O29 Yb5 Yb4 156.30(13) . . ?
O26 Yb5 Yb4 101.82(13) . . ?
O25 Yb5 Yb4 83.84(14) . . ?
N10 Yb5 Yb4 99.97(13) . . ?
N9 Yb5 Yb4 92.52(12) . . ?
C29 Yb5 Yb4 83.44(16) . . ?
C27 Yb5 Yb4 87.53(19) . . ?
O36 Yb6 O4 69.88(15) . . ?
O36 Yb6 O34 104.04(16) . . ?
O4 Yb6 O34 154.51(16) . . ?
O36 Yb6 O30 96.64(17) . . ?
O4 Yb6 O30 86.51(16) . . ?
O34 Yb6 O30 69.31(15) . . ?
O36 Yb6 O35 93.03(18) . . ?
O4 Yb6 O35 79.62(17) . . ?
O34 Yb6 O35 125.84(17) . . ?
O30 Yb6 O35 159.23(17) . . ?
O36 Yb6 O32 152.35(16) . . ?
O4 Yb6 O32 82.49(16) . . ?
O34 Yb6 O32 101.34(17) . . ?
O30 Yb6 O32 82.18(17) . . ?
O35 Yb6 O32 80.76(19) . . ?
O36 Yb6 N12 71.57(17) . . ?
O4 Yb6 N12 127.14(16) . . ?
O34 Yb6 N12 69.89(17) . . ?
O30 Yb6 N12 132.86(17) . . ?
O35 Yb6 N12 67.75(18) . . ?
O32 Yb6 N12 128.52(17) . . ?
O36 Yb6 O31 151.69(17) . . ?
O4 Yb6 O31 125.57(16) . . ?
O34 Yb6 O31 71.59(17) . . ?
O30 Yb6 O31 107.17(17) . . ?
O35 Yb6 O31 69.84(19) . . ?
O32 Yb6 O31 49.60(16) . . ?
N12 Yb6 O31 80.94(17) . . ?
O36 Yb6 N11 167.70(17) . . ?
O4 Yb6 N11 104.93(16) . . ?
O34 Yb6 N11 85.36(17) . . ?
O30 Yb6 N11 94.10(16) . . ?
O35 Yb6 N11 74.90(18) . . ?
O32 Yb6 N11 24.84(16) . . ?
N12 Yb6 N11 105.12(17) . . ?
O31 Yb6 N11 24.80(16) . . ?
O36 Yb6 C35A 50.1(2) . . ?
O4 Yb6 C35A 118.2(3) . . ?
O34 Yb6 C35A 66.5(3) . . ?
O30 Yb6 C35A 111.1(3) . . ?
O35 Yb6 C35A 89.1(3) . . ?
O32 Yb6 C35A 155.1(2) . . ?
N12 Yb6 C35A 28.1(3) . . ?
O31 Yb6 C35A 105.5(2) . . ?
N11 Yb6 C35A 130.3(2) . . ?
O36 Yb6 C36 22.99(16) . . ?
O4 Yb6 C36 91.49(16) . . ?
O34 Yb6 C36 87.93(17) . . ?
O30 Yb6 C36 106.44(17) . . ?
O35 Yb6 C36 89.42(19) . . ?
O32 Yb6 C36 169.25(19) . . ?
N12 Yb6 C36 49.66(17) . . ?
O31 Yb6 C36 130.59(17) . . ?
N11 Yb6 C36 154.52(17) . . ?
C35A Yb6 C36 27.3(2) . . ?
O36 Yb6 C32 102.33(17) . . ?
O4 Yb6 C32 171.83(17) . . ?
O34 Yb6 C32 22.80(16) . . ?
O30 Yb6 C32 92.11(15) . . ?
O35 Yb6 C32 103.74(18) . . ?
O32 Yb6 C32 105.31(17) . . ?
N12 Yb6 C32 49.60(16) . . ?
O31 Yb6 C32 62.50(17) . . ?
N11 Yb6 C32 83.19(17) . . ?
C35A Yb6 C32 55.0(3) . . ?
C36 Yb6 C32 81.17(17) . . ?
N1 O1 Yb1 94.3(4) . . ?
N1 O2 Yb1 97.7(4) . . ?
C2 O4 Yb6 131.8(4) . . ?
C2 O4 Yb1 115.3(4) . . ?
Yb6 O4 Yb1 109.64(17) . . ?
C4 O5 Yb1 123.2(4) . . ?
C6 O6 Yb1 119.6(4) . . ?
C6 O6 Yb2 124.7(4) . . ?
Yb1 O6 Yb2 110.95(18) . . ?
N3 O7 Yb2 96.6(4) . . ?
N3 O8 Yb2 94.8(4) . . ?
C8 O10 Yb2 118.4(4) . . ?
C8 O10 Yb1 130.5(4) . . ?
Yb2 O10 Yb1 109.84(17) . . ?
C12 O11 Yb2 120.4(4) . . ?
C10 O12 Yb2 121.2(4) . . ?
C10 O12 Yb3 131.6(4) . . ?
Yb2 O12 Yb3 107.03(19) . . ?
C52 O13 H13 109.5 . . ?
C14 O16 Yb3 122.1(4) . . ?
C14 O16 Yb2 131.1(4) . . ?
Yb3 O16 Yb2 106.26(17) . . ?
C16 O17 Yb3 110.8(5) . . ?
C18 O18 Yb4 133.7(4) . . ?
C18 O18 Yb3 116.1(4) . . ?
Yb4 O18 Yb3 108.95(18) . . ?
N7 O19 Yb4 95.8(4) . . ?
N7 O20 Yb4 93.8(4) . . ?
C20 O22 Yb3 130.0(4) . . ?
C20 O22 Yb4 122.6(4) . . ?
Yb3 O22 Yb4 107.34(18) . . ?
C22 O23 Yb5 132.1(4) . . ?
C22 O23 Yb4 116.1(4) . . ?
Yb5 O23 Yb4 111.74(19) . . ?
C24 O24 Yb4 119.3(4) . . ?
N9 O25 Yb5 95.0(4) . . ?
N9 O26 Yb5 97.8(4) . . ?
C30 O28 Yb4 128.2(4) . . ?
C30 O28 Yb5 122.2(4) . . ?
Yb4 O28 Yb5 109.42(18) . . ?
C26 O29 Yb5 121.4(4) . . ?
C28 O30 Yb5 120.8(4) . . ?
C28 O30 Yb6 119.4(4) . . ?
Yb5 O30 Yb6 108.32(17) . . ?
N11 O31 Yb6 91.1(4) . . ?
N11 O32 Yb6 101.7(4) . . ?
C32 O34 Yb6 119.5(4) . . ?
C32 O34 Yb5 128.5(4) . . ?
Yb6 O34 Yb5 111.07(18) . . ?
C34 O35 Yb6 121.2(4) . . ?
C36 O36 Yb6 119.2(4) . . ?
C36 O36 Yb1 122.1(4) . . ?
Yb6 O36 Yb1 109.85(18) . . ?
Yb3 O43 H432 107.139(7) . . ?
Yb3 O43 H431 121.531(7) . . ?
H432 O43 H431 119.670(3) . . ?
O3 N1 O1 122.8(7) . . ?
O3 N1 O2 121.4(6) . . ?
O1 N1 O2 115.8(6) . . ?
O3 N1 Yb1 175.1(5) . . ?
O1 N1 Yb1 59.9(3) . . ?
O2 N1 Yb1 56.1(3) . . ?
C3 N2 C5 112.8(5) . . ?
C3 N2 C1 110.1(5) . . ?
C5 N2 C1 110.1(5) . . ?
C3 N2 Yb1 107.9(4) . . ?
C5 N2 Yb1 106.7(4) . . ?
C1 N2 Yb1 109.1(4) . . ?
O9 N3 O7 121.4(6) . . ?
O9 N3 O8 121.2(6) . . ?
O7 N3 O8 117.4(6) . . ?
O9 N3 Yb2 177.9(5) . . ?
O7 N3 Yb2 57.9(3) . . ?
O8 N3 Yb2 59.5(3) . . ?
C11A N4 C7A 115.3(18) . . ?
C9 N4 C7 111.6(6) . . ?
C11A N4 C9A 110.9(18) . . ?
C7A N4 C9A 109.8(18) . . ?
C9 N4 C11 111.3(6) . . ?
C7 N4 C11 110.2(6) . . ?
C11A N4 Yb2 111.9(12) . . ?
C9 N4 Yb2 106.9(4) . . ?
C7A N4 Yb2 103.4(13) . . ?
C7 N4 Yb2 110.3(4) . . ?
C9A N4 Yb2 104.7(12) . . ?
C11 N4 Yb2 106.4(4) . . ?
C15 N6 C17 110.8(6) . . ?
C15 N6 C13 111.6(6) . . ?
C17 N6 C13 110.7(6) . . ?
C15 N6 Yb3 109.9(5) . . ?
C17 N6 Yb3 108.3(4) . . ?
C13 N6 Yb3 105.4(4) . . ?
O21 N7 O20 121.8(7) . . ?
O21 N7 O19 120.1(8) . . ?
O20 N7 O19 118.0(6) . . ?
O21 N7 Yb4 176.8(7) . . ?
O20 N7 Yb4 60.3(4) . . ?
O19 N7 Yb4 57.9(4) . . ?
C19 N8 C23 109.9(6) . . ?
C19 N8 C21 111.8(6) . . ?
C23 N8 C21 110.3(6) . . ?
C19 N8 Yb4 105.6(4) . . ?
C23 N8 Yb4 110.4(4) . . ?
C21 N8 Yb4 108.7(4) . . ?
O27 N9 O26 121.9(6) . . ?
O27 N9 O25 121.9(6) . . ?
O26 N9 O25 116.2(6) . . ?
O27 N9 Yb5 177.1(5) . . ?
O26 N9 Yb5 57.1(3) . . ?
O25 N9 Yb5 59.2(3) . . ?
C25 N10 C27 114.5(7) . . ?
C25 N10 C29 112.3(6) . . ?
C27 N10 C29 110.3(6) . . ?
C29A N10 C25A 107.3(12) . . ?
C29A N10 C27A 107.6(13) . . ?
C25A N10 C27A 108.8(13) . . ?
C25 N10 Yb5 111.7(5) . . ?
C27 N10 Yb5 103.8(5) . . ?
C29 N10 Yb5 103.5(5) . . ?
C29A N10 Yb5 112.7(8) . . ?
C25A N10 Yb5 111.4(9) . . ?
C27A N10 Yb5 109.0(8) . . ?
O33 N11 O31 121.1(6) . . ?
O33 N11 O32 121.5(6) . . ?
O31 N11 O32 117.4(5) . . ?
O33 N11 Yb6 173.5(5) . . ?
O31 N11 Yb6 64.1(3) . . ?
O32 N11 Yb6 53.4(3) . . ?
C33A N12 C31A 114.9(9) . . ?
C31 N12 C35 110.3(8) . . ?
C33A N12 C35A 113.2(9) . . ?
C31A N12 C35A 109.1(9) . . ?
C31 N12 C33 107.3(7) . . ?
C35 N12 C33 109.5(7) . . ?
C33A N12 Yb6 112.8(7) . . ?
C31A N12 Yb6 105.2(7) . . ?
C31 N12 Yb6 111.5(5) . . ?
C35 N12 Yb6 108.9(5) . . ?
C35A N12 Yb6 100.4(6) . . ?
C33 N12 Yb6 109.3(5) . . ?
O38 N13 O37 122.3(8) . . ?
O38 N13 O39 119.5(9) . . ?
O37 N13 O39 118.1(8) . . ?
N2 C1 C2 111.0(5) . . ?
N2 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N2 C1 H1AB 109.4 . . ?
C2 C1 H1AB 109.4 . . ?
H1A C1 H1AB 108.0 . . ?
O4 C2 C1 109.2(5) . . ?
O4 C2 Yb1 40.6(2) . . ?
C1 C2 Yb1 84.1(3) . . ?
O4 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
Yb1 C2 H2A 90.2 . . ?
O4 C2 H2AB 109.8 . . ?
C1 C2 H2AB 109.8 . . ?
Yb1 C2 H2AB 150.2 . . ?
H2A C2 H2AB 108.3 . . ?
N2 C3 C4 110.6(6) . . ?
N2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
N2 C3 H3AB 109.5 . . ?
C4 C3 H3AB 109.5 . . ?
H3A C3 H3AB 108.1 . . ?
O5 C4 C3 110.3(5) . . ?
O5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
O5 C4 H4AB 109.6 . . ?
C3 C4 H4AB 109.6 . . ?
H4A C4 H4AB 108.1 . . ?
N2 C5 C6 110.1(5) . . ?
N2 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
N2 C5 H5AB 109.6 . . ?
C6 C5 H5AB 109.6 . . ?
H5A C5 H5AB 108.1 . . ?
O6 C6 C5 109.4(5) . . ?
O6 C6 Yb1 37.4(3) . . ?
C5 C6 Yb1 81.5(4) . . ?
O6 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
Yb1 C6 H6A 97.8 . . ?
O6 C6 H6AB 109.8 . . ?
C5 C6 H6AB 109.8 . . ?
Yb1 C6 H6AB 145.1 . . ?
H6A C6 H6AB 108.2 . . ?
O10 C8 C7A 116.1(11) . . ?
O10 C8 C7 109.2(6) . . ?
O10 C8 Yb2 38.5(3) . . ?
C7A C8 Yb2 77.9(11) . . ?
C7 C8 Yb2 82.9(4) . . ?
O10 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
Yb2 C8 H8A 147.5 . . ?
O10 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
Yb2 C8 H8B 94.1 . . ?
H8A C8 H8B 108.3 . . ?
O10 C8 H8C 108.3 . . ?
C7A C8 H8C 108.3 . . ?
Yb2 C8 H8C 128.8 . . ?
O10 C8 H8D 108.3 . . ?
C7A C8 H8D 108.3 . . ?
Yb2 C8 H8D 118.9 . . ?
H8C C8 H8D 107.4 . . ?
O12 C10 C9A 113.5(12) . . ?
O12 C10 C9 110.0(6) . . ?
O12 C10 Yb2 36.6(3) . . ?
C9A C10 Yb2 77.8(11) . . ?
C9 C10 Yb2 79.1(4) . . ?
O12 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
Yb2 C10 H10A 141.2 . . ?
O12 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
Yb2 C10 H10B 103.5 . . ?
H10A C10 H10B 108.2 . . ?
O12 C10 H10C 108.9 . . ?
C9A C10 H10C 108.9 . . ?
Yb2 C10 H10C 115.6 . . ?
O12 C10 H10D 108.9 . . ?
C9A C10 H10D 108.9 . . ?
Yb2 C10 H10D 131.3 . . ?
H10C C10 H10D 107.7 . . ?
O11 C12 C11A 105.0(14) . . ?
O11 C12 C11 112.1(6) . . ?
O11 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
O11 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
O11 C12 H12C 110.7 . . ?
C11A C12 H12C 110.7 . . ?
O11 C12 H12D 110.7 . . ?
C11A C12 H12D 110.7 . . ?
H12C C12 H12D 108.8 . . ?
N6 C13 C14 110.7(6) . . ?
N6 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
N6 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
O16 C14 C13 110.0(5) . . ?
O16 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
O16 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
N6 C15 C16 110.2(6) . . ?
N6 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
N6 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
O17 C16 C15 109.0(6) . . ?
O17 C16 Yb3 43.9(3) . . ?
C15 C16 Yb3 83.9(4) . . ?
O17 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
Yb3 C16 H16A 86.4 . . ?
O17 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
Yb3 C16 H16B 153.8 . . ?
H16A C16 H16B 108.3 . . ?
N6 C17 C18 109.7(6) . . ?
N6 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
N6 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
O18 C18 C17 108.1(6) . . ?
O18 C18 Yb3 40.0(3) . . ?
C17 C18 Yb3 84.4(4) . . ?
O18 C18 H18A 110.1 . . ?
C17 C18 H18A 110.1 . . ?
Yb3 C18 H18A 89.7 . . ?
O18 C18 H18B 110.1 . . ?
C17 C18 H18B 110.1 . . ?
Yb3 C18 H18B 150.0 . . ?
H18A C18 H18B 108.4 . . ?
N8 C19 C20 110.4(5) . . ?
N8 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
N8 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
O22 C20 C19 110.6(6) . . ?
O22 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
O22 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
N8 C21 C22 112.8(5) . . ?
N8 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
N8 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
O23 C22 C21 109.6(6) . . ?
O23 C22 Yb4 39.7(3) . . ?
C21 C22 Yb4 83.5(4) . . ?
O23 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
Yb4 C22 H22A 148.9 . . ?
O23 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
Yb4 C22 H22B 92.4 . . ?
H22A C22 H22B 108.2 . . ?
N8 C23 C24 111.4(6) . . ?
N8 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
N8 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
O24 C24 C23 108.8(6) . . ?
O24 C24 H24A 109.9 . . ?
C23 C24 H24A 109.9 . . ?
O24 C24 H24B 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
O29 C26 C25A 114.7(9) . . ?
O29 C26 C25 107.5(6) . . ?
O29 C26 H26A 110.2 . . ?
C25 C26 H26A 110.2 . . ?
O29 C26 H26B 110.2 . . ?
C25 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
O29 C26 H26C 108.6 . . ?
C25A C26 H26C 108.6 . . ?
O29 C26 H26D 108.6 . . ?
C25A C26 H26D 108.6 . . ?
H26C C26 H26D 107.6 . . ?
O30 C28 C27 112.0(6) . . ?
O30 C28 C27A 111.4(9) . . ?
O30 C28 H28A 109.2 . . ?
C27 C28 H28A 109.2 . . ?
O30 C28 H28B 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
O30 C28 H28C 109.3 . . ?
C27A C28 H28C 109.3 . . ?
O30 C28 H28D 109.3 . . ?
C27A C28 H28D 109.3 . . ?
H28C C28 H28D 108.0 . . ?
O28 C30 C29 111.5(6) . . ?
O28 C30 C29A 107.1(9) . . ?
O28 C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
O28 C30 H30B 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
O28 C30 H30C 110.3 . . ?
C29A C30 H30C 110.3 . . ?
O28 C30 H30D 110.3 . . ?
C29A C30 H30D 110.3 . . ?
H30C C30 H30D 108.6 . . ?
O34 C32 C31A 114.7(7) . . ?
O34 C32 C31 107.7(6) . . ?
O34 C32 Yb6 37.7(3) . . ?
C31A C32 Yb6 77.3(6) . . ?
C31 C32 Yb6 81.8(5) . . ?
O34 C32 H32A 110.2 . . ?
C31 C32 H32A 110.2 . . ?
Yb6 C32 H32A 146.8 . . ?
O34 C32 H32B 110.2 . . ?
C31 C32 H32B 110.2 . . ?
Yb6 C32 H32B 95.0 . . ?
H32A C32 H32B 108.5 . . ?
O34 C32 H32C 108.6 . . ?
C31A C32 H32C 108.6 . . ?
Yb6 C32 H32C 128.8 . . ?
O34 C32 H32D 108.6 . . ?
C31A C32 H32D 108.6 . . ?
Yb6 C32 H32D 118.7 . . ?
H32C C32 H32D 107.6 . . ?
O35 C34 C33 113.3(7) . . ?
O35 C34 C33A 107.2(8) . . ?
O35 C34 H34A 108.9 . . ?
C33 C34 H34A 108.9 . . ?
O35 C34 H34B 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
O35 C34 H34C 110.3 . . ?
C33A C34 H34C 110.3 . . ?
O35 C34 H34D 110.3 . . ?
C33A C34 H34D 110.3 . . ?
H34C C34 H34D 108.5 . . ?
O36 C36 C35A 112.0(8) . . ?
O36 C36 C35 109.1(7) . . ?
O36 C36 Yb6 37.8(3) . . ?
C35A C36 Yb6 74.6(6) . . ?
C35 C36 Yb6 80.4(5) . . ?
O36 C36 H36A 109.9 . . ?
C35 C36 H36A 109.9 . . ?
Yb6 C36 H36A 145.1 . . ?
O36 C36 H36B 109.9 . . ?
C35 C36 H36B 109.9 . . ?
Yb6 C36 H36B 98.5 . . ?
H36A C36 H36B 108.3 . . ?
O36 C36 H36C 109.2 . . ?
C35A C36 H36C 109.2 . . ?
Yb6 C36 H36C 118.7 . . ?
O36 C36 H36D 109.2 . . ?
C35A C36 H36D 109.2 . . ?
Yb6 C36 H36D 129.1 . . ?
H36C C36 H36D 107.9 . . ?
Cl1 C50 Cl2 116.7(12) . . ?
Cl1A C50 Cl2A 108.6(12) . . ?
Cl1 C50 H50A 108.1 . . ?
Cl2 C50 H50A 108.1 . . ?
Cl1 C50 H50B 108.1 . . ?
Cl2 C50 H50B 108.1 . . ?
H50A C50 H50B 107.3 . . ?
Cl1A C50 H50C 110.0 . . ?
Cl2A C50 H50C 110.0 . . ?
Cl1A C50 H50D 110.0 . . ?
Cl2A C50 H50D 110.0 . . ?
H50C C50 H50D 108.3 . . ?
Cl4 C51 Cl3 108.8(13) . . ?
Cl4A C51 Cl3A 115.5(12) . . ?
Cl4 C51 H51A 109.9 . . ?
Cl3 C51 H51A 109.9 . . ?
Cl4 C51 H51B 109.9 . . ?
Cl3 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
Cl4A C51 H51C 108.4 . . ?
Cl3A C51 H51C 108.4 . . ?
Cl4A C51 H51D 108.4 . . ?
Cl3A C51 H51D 108.4 . . ?
H51C C51 H51D 107.5 . . ?
O13 C52 H52A 109.5 . . ?
O13 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O13 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O14 C53 H53A 109.5 . . ?
O14 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O14 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O15 C53 H53D 109.5 . . ?
O15 C53 H53E 109.5 . . ?
H53D C53 H53E 109.5 . . ?
O15 C53 H53F 109.5 . . ?
H53D C53 H53F 109.5 . . ?
H53E C53 H53F 109.5 . . ?
C53 O14 H14 109.5 . . ?
N4 C7 C8 110.6(6) . . ?
N4 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N4 C7 H7AB 109.5 . . ?
C8 C7 H7AB 109.5 . . ?
H7A C7 H7AB 108.1 . . ?
N4 C9 C10 110.5(6) . . ?
N4 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
N4 C9 H9AB 109.6 . . ?
C10 C9 H9AB 109.6 . . ?
H9A C9 H9AB 108.1 . . ?
N4 C11 C12 111.5(6) . . ?
N4 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N4 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N10 C25 C26 113.6(7) . . ?
N10 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
N10 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
N10 C27 C28 112.5(7) . . ?
N10 C27 Yb5 49.9(4) . . ?
C28 C27 Yb5 77.5(4) . . ?
N10 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
Yb5 C27 H27A 157.4 . . ?
N10 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
Yb5 C27 H27B 89.4 . . ?
H27A C27 H27B 107.8 . . ?
N10 C29 C30 111.3(7) . . ?
N10 C29 Yb5 50.0(4) . . ?
C30 C29 Yb5 77.4(4) . . ?
N10 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
Yb5 C29 H29A 158.2 . . ?
N10 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
Yb5 C29 H29B 88.2 . . ?
H29A C29 H29B 108.0 . . ?
N12 C31 C32 109.7(8) . . ?
N12 C31 H31A 109.7 . . ?
C32 C31 H31A 109.7 . . ?
N12 C31 H31B 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C34 C33 N12 108.9(8) . . ?
C34 C33 H33A 109.9 . . ?
N12 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
N12 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
N12 C35 C36 108.7(7) . . ?
N12 C35 H35A 109.9 . . ?
C36 C35 H35A 109.9 . . ?
N12 C35 H35B 109.9 . . ?
C36 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C53 O15 H15 109.5 . . ?
N4 C7A C8 111.4(13) . . ?
N4 C7A Yb2 50.1(10) . . ?
C8 C7A Yb2 74.9(11) . . ?
N4 C7A H7AA 109.4 . . ?
C8 C7A H7AA 109.4 . . ?
Yb2 C7A H7AA 91.3 . . ?
N4 C7A H7AC 109.4 . . ?
C8 C7A H7AC 109.4 . . ?
Yb2 C7A H7AC 156.6 . . ?
H7AA C7A H7AC 108.0 . . ?
N4 C9A C10 111.4(13) . . ?
N4 C9A H9AA 109.3 . . ?
C10 C9A H9AA 109.3 . . ?
N4 C9A H9AC 109.3 . . ?
C10 C9A H9AC 109.3 . . ?
H9AA C9A H9AC 108.0 . . ?
N4 C11A C12 112.7(13) . . ?
N4 C11A H11C 109.1 . . ?
C12 C11A H11C 109.1 . . ?
N4 C11A H11D 109.1 . . ?
C12 C11A H11D 109.1 . . ?
H11C C11A H11D 107.8 . . ?
N10 C25A C26 112.4(11) . . ?
N10 C25A H25C 109.1 . . ?
C26 C25A H25C 109.1 . . ?
N10 C25A H25D 109.1 . . ?
C26 C25A H25D 109.1 . . ?
H25C C25A H25D 107.9 . . ?
N10 C27A C28 111.4(11) . . ?
N10 C27A H27C 109.4 . . ?
C28 C27A H27C 109.4 . . ?
N10 C27A H27D 109.4 . . ?
C28 C27A H27D 109.4 . . ?
H27C C27A H27D 108.0 . . ?
N10 C29A C30 110.9(11) . . ?
N10 C29A H29C 109.5 . . ?
C30 C29A H29C 109.5 . . ?
N10 C29A H29D 109.5 . . ?
C30 C29A H29D 109.5 . . ?
H29C C29A H29D 108.1 . . ?
N12 C31A C32 112.0(9) . . ?
N12 C31A Yb6 48.6(5) . . ?
C32 C31A Yb6 75.6(6) . . ?
N12 C31A H31C 109.2 . . ?
C32 C31A H31C 109.2 . . ?
Yb6 C31A H31C 93.2 . . ?
N12 C31A H31D 109.2 . . ?
C32 C31A H31D 109.2 . . ?
Yb6 C31A H31D 154.5 . . ?
H31C C31A H31D 107.9 . . ?
N12 C33A C34 110.4(9) . . ?
N12 C33A H33C 109.6 . . ?
C34 C33A H33C 109.6 . . ?
N12 C33A H33D 109.6 . . ?
C34 C33A H33D 109.6 . . ?
H33C C33A H33D 108.1 . . ?
C36 C35A N12 111.1(9) . . ?
C36 C35A Yb6 78.1(6) . . ?
N12 C35A Yb6 51.5(5) . . ?
C36 C35A H35C 109.4 . . ?
N12 C35A H35C 109.4 . . ?
Yb6 C35A H35C 160.5 . . ?
C36 C35A H35D 109.4 . . ?
N12 C35A H35D 109.4 . . ?
Yb6 C35A H35D 85.2 . . ?
H35C C35A H35D 108.0 . . ?
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 O6 2.210(5) . ?
Yb1 O10 2.247(4) . ?
Yb1 O36 2.260(4) . ?
Yb1 O4 2.264(4) . ?
Yb1 O5 2.395(5) . ?
Yb1 O2 2.411(5) . ?
Yb1 O1 2.499(5) . ?
Yb1 N2 2.548(5) . ?
Yb1 N1 2.880(6) . ?
Yb1 C2 3.146(6) . ?
Yb1 C6 3.163(7) . ?
Yb1 Yb6 3.6724(4) . ?
Yb2 O12 2.235(4) . ?
Yb2 O10 2.244(5) . ?
Yb2 O6 2.250(4) . ?
Yb2 O16 2.260(4) . ?
Yb2 O11 2.382(5) . ?
Yb2 O7 2.460(5) . ?
Yb2 O8 2.496(5) . ?
Yb2 N4 2.529(6) . ?
Yb2 N3 2.885(6) . ?
Yb2 C8 3.169(7) . ?
Yb2 C10 3.205(7) . ?
Yb2 C7A 3.21(3) . ?
Yb3 O22 2.198(4) . ?
Yb3 O18 2.228(4) . ?
Yb3 O16 2.236(4) . ?
Yb3 O12 2.239(5) . ?
Yb3 O43 2.3065(3) . ?
Yb3 O17 2.339(5) . ?
Yb3 N6 2.544(6) . ?
Yb3 C18 3.114(7) . ?
Yb3 C16 3.152(8) . ?
Yb3 Yb4 3.5971(4) . ?
Yb3 H432 2.7471(3) . ?
Yb4 O18 2.191(4) . ?
Yb4 O23 2.213(5) . ?
Yb4 O28 2.214(5) . ?
Yb4 O22 2.267(4) . ?
Yb4 O24 2.418(5) . ?
Yb4 O19 2.420(5) . ?
Yb4 O20 2.474(5) . ?
Yb4 N8 2.505(6) . ?
Yb4 N7 2.842(7) . ?
Yb4 C22 3.112(7) . ?
Yb4 Yb5 3.6446(4) . ?
Yb5 O23 2.190(4) . ?
Yb5 O34 2.239(4) . ?
Yb5 O28 2.251(5) . ?
Yb5 O30 2.262(4) . ?
Yb5 O29 2.391(5) . ?
Yb5 O26 2.472(5) . ?
Yb5 O25 2.515(5) . ?
Yb5 N10 2.527(6) . ?
Yb5 N9 2.918(6) . ?
Yb5 C29 3.207(9) . ?
Yb5 C27 3.208(10) . ?
Yb6 O36 2.227(4) . ?
Yb6 O4 2.229(4) . ?
Yb6 O34 2.235(4) . ?
Yb6 O30 2.288(4) . ?
Yb6 O35 2.363(5) . ?
Yb6 O32 2.426(5) . ?
Yb6 N12 2.488(6) . ?
Yb6 O31 2.661(5) . ?
Yb6 N11 2.957(6) . ?
Yb6 C35A 3.125(15) . ?
Yb6 C36 3.172(7) . ?
Yb6 C32 3.179(6) . ?
O1 N1 1.256(8) . ?
O2 N1 1.283(8) . ?
O3 N1 1.198(8) . ?
O4 C2 1.422(7) . ?
O5 C4 1.413(9) . ?
O6 C6 1.422(8) . ?
O7 N3 1.254(7) . ?
O8 N3 1.255(7) . ?
O9 N3 1.233(7) . ?
O10 C8 1.412(7) . ?
O11 C12 1.432(9) . ?
O12 C10 1.415(8) . ?
O13 C52 1.379(13) . ?
O13 H13 0.8400 . ?
O16 C14 1.412(8) . ?
O17 C16 1.439(11) . ?
O18 C18 1.405(8) . ?
O19 N7 1.267(9) . ?
O20 N7 1.245(9) . ?
O21 N7 1.224(9) . ?
O22 C20 1.413(8) . ?
O23 C22 1.423(8) . ?
O24 C24 1.446(9) . ?
O25 N9 1.275(8) . ?
O26 N9 1.251(7) . ?
O27 N9 1.221(8) . ?
O28 C30 1.410(8) . ?
O29 C26 1.421(9) . ?
O30 C28 1.423(7) . ?
O31 N11 1.241(8) . ?
O32 N11 1.269(7) . ?
O33 N11 1.225(7) . ?
O34 C32 1.415(7) . ?
O35 C34 1.419(9) . ?
O36 C36 1.420(8) . ?
O37 N13 1.251(10) . ?
O38 N13 1.213(10) . ?
O39 N13 1.259(9) . ?
O43 H432 0.96000(3) . ?
O43 H431 0.96000(3) . ?
N2 C3 1.473(8) . ?
N2 C5 1.485(9) . ?
N2 C1 1.488(8) . ?
N4 C11A 1.470(16) . ?
N4 C9 1.472(9) . ?
N4 C7A 1.473(16) . ?
N4 C7 1.473(9) . ?
N4 C9A 1.476(16) . ?
N4 C11 1.478(8) . ?
N6 C15 1.478(10) . ?
N6 C17 1.484(9) . ?
N6 C13 1.490(9) . ?
N8 C19 1.469(9) . ?
N8 C23 1.473(9) . ?
N8 C21 1.498(9) . ?
N10 C25 1.452(9) . ?
N10 C27 1.464(9) . ?
N10 C29 1.471(9) . ?
N10 C29A 1.475(14) . ?
N10 C25A 1.477(14) . ?
N10 C27A 1.482(14) . ?
N12 C33A 1.454(12) . ?
N12 C31A 1.467(12) . ?
N12 C31 1.477(11) . ?
N12 C35 1.486(10) . ?
N12 C35A 1.495(12) . ?
N12 C33 1.512(11) . ?
C1 C2 1.503(9) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.516(10) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 C6 1.508(9) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C8 C7A 1.501(16) . ?
C8 C7 1.514(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 H8C 0.9900 . ?
C8 H8D 0.9900 . ?
C10 C9A 1.496(16) . ?
C10 C9 1.516(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C12 C11A 1.503(16) . ?
C12 C11 1.516(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C13 C14 1.504(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.511(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.505(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.507(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.519(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.489(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 C25A 1.487(14) . ?
C26 C25 1.492(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C28 C27 1.490(10) . ?
C28 C27A 1.491(14) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C30 C29 1.498(10) . ?
C30 C29A 1.502(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C32 C31A 1.497(12) . ?
C32 C31 1.528(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C34 C33 1.492(11) . ?
C34 C33A 1.522(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C36 C35A 1.485(12) . ?
C36 C35 1.536(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C50 Cl1 1.618(14) . ?
C50 Cl2 1.649(13) . ?
C50 Cl1A 1.766(15) . ?
C50 Cl2A 1.778(14) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C51 Cl4 1.655(15) . ?
C51 Cl3 1.695(14) . ?
C51 Cl4A 1.820(15) . ?
C51 Cl3A 1.864(15) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 H51C 0.9900 . ?
C51 H51D 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 O14 1.329(18) . ?
C53 O15 1.329(18) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 H53D 0.9800 . ?
C53 H53E 0.9800 . ?
C53 H53F 0.9800 . ?
O14 H14 0.8400 . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O15 H15 0.8400 . ?
C7A H7AA 0.9900 . ?
C7A H7AC 0.9900 . ?
C9A H9AA 0.9900 . ?
C9A H9AC 0.9900 . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O13 H13 O15 0.84 2.16 2.63(3) 115.1 . yes
O43 H431 O30 0.9600(0) 2.029(4) 2.830(4) 139.69(12) . yes
C2 H2A O1 0.99 2.43 3.055(9) 120.9 . yes
C2 H2AB O32 0.99 2.52 3.172(8) 123.4 . yes
C3 H3A O1 0.99 2.55 3.143(9) 118.7 . yes
C4 H4AB Cl2 0.99 2.93 3.687(11) 133.8 2_656 yes
C5 H5AB O37 0.99 2.52 3.396(10) 147.8 1_655 yes
C6 H6A Cl1 0.99 2.94 3.575(13) 122.6 2_666 yes
C6 H6AB O16 0.99 2.52 3.126(8) 119.3 . yes
C8 H8A O2 0.99 2.35 3.045(9) 126.2 . yes
C8 H8B O8 0.99 2.62 3.170(9) 115.4 . yes
C12 H12D O38 0.99 2.60 3.353(11) 133.3 . yes
C14 H14B O7 0.99 2.43 3.082(8) 122.7 . yes
C18 H18B O20 0.99 2.63 3.181(9) 115.4 . yes
C19 H19A O19 0.99 2.51 3.121(9) 119.5 . yes
C19 H19B O32 0.99 2.53 3.500(9) 166.4 1_455 yes
C20 H20B O17 0.99 2.65 3.244(9) 118.4 . yes
C22 H22B O22 0.99 2.59 3.073(9) 110.4 . yes
C24 H24A Cl3A 0.99 2.79 3.677(16) 149.7 . yes
C26 H26D O31 0.99 2.49 3.161(9) 124.4 2_767 yes
C28 H28B O32 0.99 2.51 3.221(9) 128.8 . yes
C28 H28D O4 0.99 2.45 3.176(8) 129.6 . yes
C30 H30B O3 0.99 2.62 3.491(10) 147.1 1_565 yes
C30 H30D O20 0.99 2.28 2.997(9) 128.4 . yes
C32 H32A O26 0.99 2.22 2.890(8) 123.8 . yes
C32 H32B O31 0.99 2.47 3.062(9) 118.2 . yes
C36 H36A O10 0.99 2.47 3.167(8) 127.2 . yes
C36 H36C O2 0.99 2.58 3.287(9) 128.5 . yes
C50 H50A O38 0.99 2.63 3.526(19) 151.1 . yes
C51 H51A O25 0.99 2.32 3.29(2) 167.5 2_677 yes
C51 H51C O27 0.99 2.41 3.254(19) 142.2 2_677 yes
C51 H51B O13 0.99 2.57 3.50(2) 157.5 1_465 yes
C51 H51C O27 0.99 2.41 3.254(19) 142.2 2_677 yes
C53 H53A O3 0.98 2.39 3.33(2) 160.1 . yes
C53 H53E O21 0.98 2.55 3.32(2) 135.5 1_645 yes
C53 H53F Cl1A 0.98 2.85 3.77(3) 156.7 2_656 yes
C53 H53F Cl2A 0.98 2.40 3.15(2) 133.5 2_656 yes
O14 H14 Cl3 0.84 2.92 3.46(2) 123.3 1_645 yes
C7 H7AB O21 0.99 2.63 3.325(12) 127.0 1_545 yes
C11 H11B O8 0.99 2.53 3.114(10) 117.6 . yes
C27 H27B O28 0.99 2.49 2.989(11) 110.6 . yes
C33 H33A O31 0.99 2.54 3.124(13) 117.8 . yes
C35 H35A O21 0.99 2.63 3.257(13) 121.1 1_545 yes
C35 H35B O2 0.99 2.55 3.307(14) 133.1 . yes
C7A H7AA O8 0.99 2.52 3.08(4) 115.0 . yes
C9A H9AC O15 0.99 2.56 3.50(4) 157.9 1_455 yes
C25A H25C Cl4A 0.99 2.91 3.49(2) 118.1 1_655 yes
C27A H27C O32 0.99 2.52 3.26(2) 131.8 . yes
C31A H31C O31 0.99 2.45 3.008(18) 115.0 . yes
C35A H35D O34 0.99 2.50 3.031(16) 113.4 . yes
