#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/36/7023655.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_7023655
loop_
_publ_author_name
'Baranov, Evgeny V.'
'Fukin, Georgy K.'
'Balashova, Tatyana V.'
'Pushkarev, Anatoly P.'
'Grishin, Ivan D.'
'Bochkarev, Mikhail N.'
_publ_section_title
;
 8-Quinolinolate complexes of yttrium and ytterbium: molecular arrangement
 and fragmentation under laser impact.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15699
_journal_page_last               15705
_journal_paper_doi               10.1039/c3dt51706c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C86 H66.5 N9 O11.5 Yb3'
_chemical_formula_weight         1929.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.7790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4688(9)
_cell_length_b                   24.5129(13)
_cell_length_c                   18.2696(10)
_cell_measurement_reflns_used    950
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     7371.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            67420
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    3.846
_exptl_absorpt_correction_T_max  0.8933
_exptl_absorpt_correction_T_min  0.3303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3790
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.229
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1315
_refine_ls_number_reflns         16015
_refine_ls_number_restraints     344
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0464P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                11623
_reflns_number_total             16015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51706c.txt
_cod_data_source_block           ybqm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C86 H66.50 N9 O11.50 Yb3'
_cod_database_code               7023655
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.013474(10) -0.123694(6) -0.236533(8) 0.02982(4) Uani 1 1 d . . .
Yb2 Yb -0.178582(9) -0.180953(6) -0.238842(7) 0.02792(4) Uani 1 1 d . . .
Yb3 Yb 0.215337(10) -0.161780(7) -0.242268(8) 0.03238(4) Uani 1 1 d . B .
O1A O -0.10685(15) -0.11159(9) -0.17806(12) 0.0346(6) Uani 1 1 d . A .
N1A N -0.25627(19) -0.09584(11) -0.23713(15) 0.0382(8) Uani 1 1 d . A .
C1A C -0.3292(2) -0.08707(17) -0.2667(2) 0.0483(11) Uani 1 1 d . . .
H1AA H -0.3485 -0.1122 -0.3028 0.058 Uiso 1 1 calc R A .
C2A C -0.3797(3) -0.04435(15) -0.2493(2) 0.0543(12) Uani 1 1 d . A .
H2AA H -0.4314 -0.0401 -0.2732 0.065 Uiso 1 1 calc R . .
C3A C -0.3535(3) -0.00908(16) -0.1978(2) 0.0536(12) Uani 1 1 d . . .
H3AA H -0.3877 0.0202 -0.1844 0.064 Uiso 1 1 calc R A .
C4A C -0.2767(3) -0.01448(15) -0.1633(2) 0.0504(12) Uani 1 1 d . A .
C5A C -0.2280(2) -0.05916(14) -0.18590(19) 0.0377(10) Uani 1 1 d . . .
C6A C -0.1497(2) -0.06848(13) -0.15491(18) 0.0376(10) Uani 1 1 d . A .
C7A C -0.1207(3) -0.03414(15) -0.1005(2) 0.0459(11) Uani 1 1 d . . .
H7AA H -0.0687 -0.0403 -0.0780 0.055 Uiso 1 1 calc R A .
C8A C -0.1687(3) 0.01040(16) -0.0783(2) 0.0581(13) Uani 1 1 d . A .
H8AA H -0.1478 0.0342 -0.0412 0.070 Uiso 1 1 calc R . .
C9A C -0.2441(3) 0.02017(17) -0.1084(2) 0.0617(14) Uani 1 1 d . . .
H9AA H -0.2747 0.0505 -0.0923 0.074 Uiso 1 1 calc R A .
O1B O -0.08194(14) -0.15402(9) -0.31842(11) 0.0306(6) Uani 1 1 d . A .
N1B N -0.22405(17) -0.18888(11) -0.37179(14) 0.0289(7) Uani 1 1 d . A .
C1B C -0.2956(2) -0.20565(15) -0.39884(19) 0.0369(10) Uani 1 1 d . . .
H1BA H -0.3351 -0.2174 -0.3656 0.044 Uiso 1 1 calc R A .
C2B C -0.3156(2) -0.20683(16) -0.4739(2) 0.0430(11) Uani 1 1 d . A .
H2BA H -0.3681 -0.2182 -0.4904 0.052 Uiso 1 1 calc R . .
C3B C -0.2593(2) -0.19160(15) -0.52297(19) 0.0398(10) Uani 1 1 d . . .
H3BA H -0.2719 -0.1933 -0.5740 0.048 Uiso 1 1 calc R A .
C4B C -0.1823(2) -0.17327(13) -0.49773(17) 0.0309(9) Uani 1 1 d . A .
C5B C -0.1674(2) -0.17199(12) -0.42087(17) 0.0266(8) Uani 1 1 d . . .
C6B C -0.0927(2) -0.15351(12) -0.39079(16) 0.0253(8) Uani 1 1 d . A .
C7B C -0.0337(2) -0.13575(13) -0.43772(17) 0.0295(8) Uani 1 1 d . . .
H7BA H 0.0168 -0.1226 -0.4184 0.035 Uiso 1 1 calc R A .
C8B C -0.0486(2) -0.13727(14) -0.51402(17) 0.0333(9) Uani 1 1 d . A .
H8BA H -0.0076 -0.1252 -0.5457 0.040 Uiso 1 1 calc R . .
C9B C -0.1203(2) -0.15560(14) -0.54344(17) 0.0346(9) Uani 1 1 d . . .
H9BA H -0.1286 -0.1565 -0.5951 0.041 Uiso 1 1 calc R A .
O1C O -0.05228(14) -0.20691(8) -0.19315(11) 0.0282(6) Uani 1 1 d . A .
N1C N -0.16493(17) -0.28061(11) -0.23152(14) 0.0290(7) Uani 1 1 d U A .
C1C C -0.2229(2) -0.31622(15) -0.25004(18) 0.0366(10) Uani 1 1 d . . .
H1CA H -0.2712 -0.3032 -0.2737 0.044 Uiso 1 1 calc R A .
C2C C -0.2155(2) -0.37273(14) -0.23588(19) 0.0386(10) Uani 1 1 d . A .
H2CA H -0.2580 -0.3972 -0.2497 0.046 Uiso 1 1 calc R . .
C3C C -0.1456(2) -0.39152(15) -0.20187(18) 0.0376(10) Uani 1 1 d . . .
H3CA H -0.1397 -0.4293 -0.1914 0.045 Uiso 1 1 calc R A .
C4C C -0.0822(2) -0.35478(13) -0.18227(17) 0.0313(9) Uani 1 1 d . A .
C5C C -0.0959(2) -0.29850(13) -0.19797(16) 0.0278(8) Uani 1 1 d U . .
C6C C -0.0351(2) -0.25865(13) -0.17801(16) 0.0277(8) Uani 1 1 d . A .
C7C C 0.0351(2) -0.27624(13) -0.14413(17) 0.0302(9) Uani 1 1 d . . .
H7CA H 0.0758 -0.2505 -0.1303 0.036 Uiso 1 1 calc R A .
C8C C 0.0481(2) -0.33250(14) -0.12921(19) 0.0369(10) Uani 1 1 d . A .
H8CA H 0.0978 -0.3437 -0.1062 0.044 Uiso 1 1 calc R . .
C9C C -0.0096(2) -0.37099(14) -0.14732(18) 0.0359(10) Uani 1 1 d . . .
H9CA H -0.0001 -0.4084 -0.1362 0.043 Uiso 1 1 calc R A .
O1D O -0.2964(5) -0.2024(4) -0.2236(3) 0.027(2) Uani 0.202(2) 1 d PDU A 1
N1D N -0.1990(2) -0.1962(5) -0.1071(3) 0.0303(8) Uani 0.202(2) 1 d PDU A 1
C1D C -0.1518(4) -0.1931(6) -0.0494(2) 0.029(3) Uani 0.202(2) 1 d PDU A 1
H1DA H -0.0968 -0.1829 -0.0555 0.034 Uiso 0.202(2) 1 calc PR A 1
C2D C -0.1774(9) -0.2038(7) 0.0216(4) 0.049(5) Uani 0.202(2) 1 d PDU A 1
H2DA H -0.1409 -0.2006 0.0627 0.058 Uiso 0.202(2) 1 calc PR A 1
C3D C -0.2547(12) -0.2187(8) 0.0296(10) 0.041(4) Uani 0.202(2) 1 d PU A 1
H3DA H -0.2727 -0.2258 0.0776 0.050 Uiso 0.202(2) 1 calc PR A 1
C4D C -0.3087(6) -0.2243(5) -0.0276(3) 0.023(3) Uani 0.202(2) 1 d PDU A 1
C5D C -0.2789(3) -0.2110(6) -0.0988(4) 0.033(3) Uani 0.202(2) 1 d PDU A 1
C6D C -0.3274(7) -0.2167(6) -0.1606(4) 0.0286(9) Uani 0.202(2) 1 d PDU A 1
C7D C -0.4049(6) -0.2368(8) -0.1532(4) 0.063(5) Uani 0.202(2) 1 d PDU A 1
H7DA H -0.4374 -0.2429 -0.1964 0.076 Uiso 0.202(2) 1 calc PR A 1
C8D C -0.4384(9) -0.2489(8) -0.0856(5) 0.046(5) Uani 0.202(2) 1 d PDU A 1
H8DA H -0.4927 -0.2616 -0.0826 0.056 Uiso 0.202(2) 1 calc PR A 1
C9D C -0.3933(11) -0.2422(8) -0.0279(10) 0.036(4) Uani 0.202(2) 1 d PU A 1
H9DA H -0.4165 -0.2495 0.0180 0.043 Uiso 0.202(2) 1 calc PR A 1
O1D' O -0.30816(18) -0.21156(12) -0.24277(13) 0.0292(8) Uani 0.798(2) 1 d PD A
2
N1D' N -0.2287(2) -0.19076(14) -0.11499(15) 0.0303(8) Uani 0.798(2) 1 d PDU A 2
C1D' C -0.1904(3) -0.18000(19) -0.05357(18) 0.0411(13) Uani 0.798(2) 1 d PDU A
2
H1DB H -0.1367 -0.1659 -0.0552 0.049 Uiso 0.798(2) 1 calc PR A 2
C2D' C -0.2247(3) -0.1882(2) 0.0161(3) 0.0505(15) Uani 0.798(2) 1 d PU A 2
H2DB H -0.1958 -0.1788 0.0600 0.061 Uiso 0.798(2) 1 calc PR A 2
C3D' C -0.3010(3) -0.2102(2) 0.0173(3) 0.0475(15) Uani 0.798(2) 1 d P A 2
H3DB H -0.3252 -0.2160 0.0632 0.057 Uiso 0.798(2) 1 calc PR A 2
C4D' C -0.3446(3) -0.22442(19) -0.0472(2) 0.0351(11) Uani 0.798(2) 1 d PU A 2
C5D' C -0.3054(3) -0.21302(17) -0.1135(2) 0.0290(11) Uani 0.798(2) 1 d P A 2
C6D' C -0.3458(2) -0.22420(17) -0.18238(18) 0.0286(9) Uani 0.798(2) 1 d PDU A 2
C7D' C -0.4218(3) -0.2483(2) -0.1814(3) 0.0420(12) Uani 0.798(2) 1 d PU A 2
H7DB H -0.4494 -0.2568 -0.2263 0.050 Uiso 0.798(2) 1 calc PR A 2
C8D' C -0.4584(3) -0.2602(2) -0.1154(3) 0.0435(13) Uani 0.798(2) 1 d PU A 2
H8DB H -0.5100 -0.2775 -0.1166 0.052 Uiso 0.798(2) 1 calc PR A 2
C9D' C -0.4228(3) -0.2480(2) -0.0499(3) 0.0394(14) Uani 0.798(2) 1 d P A 2
H9DB H -0.4502 -0.2553 -0.0059 0.047 Uiso 0.798(2) 1 calc PR A 2
O1E O 0.11607(15) -0.15032(10) -0.15822(11) 0.0357(6) Uani 1 1 d . B .
N1E N 0.26773(19) -0.17191(11) -0.11241(15) 0.0333(8) Uani 1 1 d . B .
C1E C 0.3427(2) -0.18341(15) -0.09029(19) 0.0390(10) Uani 1 1 d . . .
H1EA H 0.3821 -0.1901 -0.1261 0.047 Uiso 1 1 calc R B .
C2E C 0.3669(2) -0.18623(16) -0.0158(2) 0.0430(11) Uani 1 1 d . B .
H2EA H 0.4215 -0.1948 -0.0019 0.052 Uiso 1 1 calc R . .
C3E C 0.3113(3) -0.17657(16) 0.0359(2) 0.0435(11) Uani 1 1 d . . .
H3EA H 0.3271 -0.1781 0.0863 0.052 Uiso 1 1 calc R B .
C4E C 0.2305(2) -0.16428(14) 0.01543(18) 0.0335(9) Uani 1 1 d . B .
C5E C 0.2111(2) -0.16259(13) -0.06051(17) 0.0277(8) Uani 1 1 d . . .
C6E C 0.1302(2) -0.15140(13) -0.08611(17) 0.0289(8) Uani 1 1 d . B .
C7E C 0.0715(2) -0.14371(14) -0.03595(17) 0.0323(9) Uani 1 1 d . . .
H7EA H 0.0169 -0.1373 -0.0520 0.039 Uiso 1 1 calc R B .
C8E C 0.0916(2) -0.14534(15) 0.03978(18) 0.0384(10) Uani 1 1 d . B .
H8EA H 0.0500 -0.1396 0.0739 0.046 Uiso 1 1 calc R . .
C9E C 0.1682(2) -0.15475(14) 0.06495(18) 0.0392(10) Uani 1 1 d . . .
H9EA H 0.1801 -0.1550 0.1162 0.047 Uiso 1 1 calc R B .
O1F O 0.12981(15) -0.09645(9) -0.29342(12) 0.0363(7) Uani 1 1 d . B .
N1F N 0.2766(2) -0.07132(14) -0.23493(19) 0.0524(10) Uani 1 1 d U B .
C1F C 0.3464(3) -0.05828(19) -0.2038(3) 0.0667(15) Uani 1 1 d U . .
H1FA H 0.3687 -0.0815 -0.1668 0.080 Uiso 1 1 calc R B .
C2F C 0.3906(3) -0.0106(2) -0.2232(3) 0.0733(16) Uani 1 1 d U B .
H2FA H 0.4405 -0.0014 -0.1986 0.088 Uiso 1 1 calc R . .
C3F C 0.3591(3) 0.0214(2) -0.2778(3) 0.0735(15) Uani 1 1 d U . .
H3FA H 0.3893 0.0522 -0.2930 0.088 Uiso 1 1 calc R B .
C4F C 0.2823(3) 0.01041(17) -0.3135(3) 0.0585(13) Uani 1 1 d . B .
C5F C 0.2424(3) -0.03723(16) -0.2876(2) 0.0498(11) Uani 1 1 d . . .
C6F C 0.1646(2) -0.05143(14) -0.3177(2) 0.0417(10) Uani 1 1 d . B .
C7F C 0.1296(3) -0.01939(14) -0.3729(2) 0.0479(11) Uani 1 1 d . . .
H7FA H 0.0777 -0.0284 -0.3936 0.058 Uiso 1 1 calc R B .
C8F C 0.1721(3) 0.02682(17) -0.3982(2) 0.0636(14) Uani 1 1 d U B .
H8FA H 0.1483 0.0484 -0.4364 0.076 Uiso 1 1 calc R . .
C9F C 0.2449(3) 0.04083(18) -0.3696(3) 0.0694(14) Uani 1 1 d U . .
H9FA H 0.2716 0.0721 -0.3878 0.083 Uiso 1 1 calc R B .
O1G O 0.09424(14) -0.19625(9) -0.28831(11) 0.0278(6) Uani 1 1 d . B .
N1G N 0.21983(18) -0.26013(12) -0.25190(15) 0.0352(8) Uani 1 1 d . B .
C1G C 0.2833(2) -0.29150(16) -0.23463(18) 0.0424(11) Uani 1 1 d . . .
H1GA H 0.3279 -0.2755 -0.2084 0.051 Uiso 1 1 calc R B .
C2G C 0.2881(3) -0.34655(17) -0.2527(2) 0.0497(11) Uani 1 1 d . B .
H2GA H 0.3349 -0.3673 -0.2390 0.060 Uiso 1 1 calc R . .
C3G C 0.2256(3) -0.36970(16) -0.28986(19) 0.0466(11) Uani 1 1 d . . .
H3GA H 0.2290 -0.4069 -0.3041 0.056 Uiso 1 1 calc R B .
C4G C 0.1546(2) -0.33937(14) -0.30812(17) 0.0356(9) Uani 1 1 d . B .
C5G C 0.1555(2) -0.28338(14) -0.28810(16) 0.0310(9) Uani 1 1 d . . .
C6G C 0.0877(2) -0.24873(14) -0.30697(16) 0.0284(8) Uani 1 1 d . B .
C7G C 0.0222(2) -0.27178(14) -0.34358(17) 0.0319(9) Uani 1 1 d . . .
H7GA H -0.0233 -0.2496 -0.3566 0.038 Uiso 1 1 calc R B .
C8G C 0.0209(3) -0.32770(14) -0.36230(18) 0.0382(10) Uani 1 1 d . B .
H8GA H -0.0257 -0.3425 -0.3869 0.046 Uiso 1 1 calc R . .
C9G C 0.0856(3) -0.36090(15) -0.34562(18) 0.0420(11) Uani 1 1 d . . .
H9GA H 0.0841 -0.3983 -0.3592 0.050 Uiso 1 1 calc R B .
O1H O 0.3453(3) -0.1715(2) -0.25026(18) 0.0333(13) Uani 0.545(2) 1 d PDU B 1
N1H N 0.2462(3) -0.1646(2) -0.3746(2) 0.0308(15) Uani 0.545(2) 1 d PDU B 1
C1H C 0.1989(3) -0.1547(3) -0.4307(2) 0.0250(15) Uani 0.545(2) 1 d PDU B 1
H1HA H 0.1419 -0.1537 -0.4241 0.030 Uiso 0.545(2) 1 calc PR B 1
C2H C 0.2275(2) -0.1455(3) -0.4997(4) 0.0359(16) Uani 0.545(2) 1 d PDU B 1
H2HA H 0.1916 -0.1408 -0.5409 0.043 Uiso 0.545(2) 1 calc PR B 1
C3H C 0.3090(2) -0.1435(3) -0.5062(4) 0.046(2) Uani 0.545(2) 1 d PD B 1
H3HA H 0.3294 -0.1376 -0.5536 0.055 Uiso 0.545(2) 1 calc PR B 1
C4H C 0.3650(4) -0.1495(3) -0.4482(3) 0.0351(17) Uani 0.545(2) 1 d P B 1
C5H C 0.3319(4) -0.1579(3) -0.3783(3) 0.0294(16) Uani 0.545(2) 1 d P B 1
C6H C 0.3811(3) -0.1624(3) -0.3128(2) 0.0319(17) Uani 0.545(2) 1 d PD B 1
C7H C 0.4651(4) -0.1597(3) -0.3206(4) 0.0382(17) Uani 0.545(2) 1 d PU B 1
H7HA H 0.5006 -0.1635 -0.2789 0.046 Uiso 0.545(2) 1 calc PR B 1
C8H C 0.4974(4) -0.1514(3) -0.3907(4) 0.045(2) Uani 0.545(2) 1 d P B 1
H8HA H 0.5546 -0.1483 -0.3946 0.055 Uiso 0.545(2) 1 calc PR B 1
C9H C 0.4497(4) -0.1475(3) -0.4528(4) 0.049(2) Uani 0.545(2) 1 d P B 1
H9HA H 0.4738 -0.1436 -0.4990 0.059 Uiso 0.545(2) 1 calc PR B 1
O1H' O 0.3477(4) -0.1873(3) -0.2558(2) 0.049(2) Uani 0.455(2) 1 d PD B 2
N1H' N 0.2578(2) -0.1583(3) -0.3687(2) 0.0299(17) Uani 0.455(2) 1 d PDU B 2
C1H' C 0.2134(5) -0.1499(5) -0.4270(3) 0.056(3) Uani 0.455(2) 1 d PDU B 2
H1HB H 0.1602 -0.1363 -0.4200 0.067 Uiso 0.455(2) 1 calc PR B 2
C2H' C 0.2362(3) -0.1590(4) -0.5028(6) 0.056(3) Uani 0.455(2) 1 d PDU B 2
H2HB H 0.1991 -0.1511 -0.5422 0.067 Uiso 0.455(2) 1 calc PR B 2
C3H' C 0.3109(3) -0.1788(4) -0.5156(4) 0.054(3) Uani 0.455(2) 1 d PD B 2
H3HB H 0.3296 -0.1816 -0.5641 0.065 Uiso 0.455(2) 1 calc PR B 2
C4H' C 0.3598(6) -0.1949(4) -0.4559(5) 0.051(3) Uani 0.455(2) 1 d P B 2
C5H' C 0.3270(3) -0.1871(3) -0.3853(5) 0.045(3) Uani 0.455(2) 1 d PD B 2
C6H' C 0.3761(4) -0.1982(4) -0.3210(3) 0.049(3) Uani 0.455(2) 1 d PD B 2
C7H' C 0.4508(6) -0.2249(5) -0.3287(5) 0.071(4) Uani 0.455(2) 1 d P B 2
H7HB H 0.4827 -0.2353 -0.2867 0.085 Uiso 0.455(2) 1 calc PR B 2
C8H' C 0.4777(7) -0.2361(5) -0.3992(6) 0.073(3) Uani 0.455(2) 1 d PU B 2
H8HB H 0.5273 -0.2554 -0.4037 0.088 Uiso 0.455(2) 1 calc PR B 2
C9H' C 0.4372(6) -0.2208(5) -0.4611(5) 0.069(3) Uani 0.455(2) 1 d P B 2
H9HB H 0.4597 -0.2273 -0.5076 0.083 Uiso 0.455(2) 1 calc PR B 2
O1I O -0.0342(3) -0.05301(13) -0.3022(2) 0.0435(15) Uani 0.542(2) 1 d PD C 1
N1I N 0.0569(3) -0.0304(2) -0.1820(3) 0.0303(14) Uani 0.542(2) 1 d P C 1
C1I C 0.1076(4) -0.0193(3) -0.1268(3) 0.0387(18) Uani 0.542(2) 1 d P C 1
H1IA H 0.1353 -0.0485 -0.1027 0.046 Uiso 0.542(2) 1 calc PR C 1
C2I C 0.1219(5) 0.0346(3) -0.1025(4) 0.043(2) Uani 0.542(2) 1 d P C 1
H2IA H 0.1582 0.0407 -0.0618 0.051 Uiso 0.542(2) 1 calc PR C 1
C3I C 0.0849(4) 0.0781(3) -0.1360(3) 0.0376(18) Uani 0.542(2) 1 d P C 1
H3IA H 0.0950 0.1142 -0.1192 0.045 Uiso 0.542(2) 1 calc PR C 1
C4I C 0.0309(5) 0.0681(3) -0.1967(4) 0.0434(19) Uani 0.542(2) 1 d PU C 1
C5I C 0.0210(4) 0.0122(3) -0.2178(3) 0.0307(17) Uani 0.542(2) 1 d PU C 1
C6I C -0.0292(4) -0.00113(16) -0.2817(3) 0.0316(16) Uani 0.542(2) 1 d PDU C 1
C7I C -0.0668(5) 0.0411(3) -0.3213(4) 0.049(2) Uani 0.542(2) 1 d P C 1
H7IA H -0.0987 0.0334 -0.3643 0.059 Uiso 0.542(2) 1 calc PR C 1
C8I C -0.0572(4) 0.0953(3) -0.2968(4) 0.0422(19) Uani 0.542(2) 1 d P C 1
H8IA H -0.0850 0.1237 -0.3226 0.051 Uiso 0.542(2) 1 calc PR C 1
C9I C -0.0111(5) 0.1079(3) -0.2395(4) 0.043(2) Uani 0.542(2) 1 d PU C 1
H9IA H -0.0056 0.1452 -0.2262 0.052 Uiso 0.542(2) 1 calc PR C 1
O1J O 0.0470(4) -0.05537(14) -0.1625(3) 0.0394(16) Uani 0.458(2) 1 d PDU C 2
N1J N -0.0446(4) -0.0348(3) -0.2845(4) 0.0281(17) Uani 0.458(2) 1 d PU C 2
C1J C -0.0947(5) -0.0231(3) -0.3387(4) 0.039(2) Uani 0.458(2) 1 d P C 2
H1JA H -0.1190 -0.0528 -0.3648 0.047 Uiso 0.458(2) 1 calc PR C 2
C2J C -0.1160(5) 0.0309(3) -0.3622(5) 0.044(2) Uani 0.458(2) 1 d PU C 2
H2JA H -0.1524 0.0372 -0.4027 0.053 Uiso 0.458(2) 1 calc PR C 2
C3J C -0.0818(6) 0.0727(4) -0.3239(5) 0.047(2) Uani 0.458(2) 1 d PU C 2
H3JA H -0.0937 0.1089 -0.3393 0.057 Uiso 0.458(2) 1 calc PR C 2
C4J C -0.0297(6) 0.0652(4) -0.2630(5) 0.047(2) Uani 0.458(2) 1 d PU C 2
C5J C -0.0109(5) 0.0095(3) -0.2424(5) 0.031(2) Uani 0.458(2) 1 d PU C 2
C6J C 0.0367(4) -0.00317(14) -0.1796(4) 0.045(2) Uani 0.458(2) 1 d PDU C 2
C7J C 0.0706(5) 0.0401(3) -0.1421(5) 0.058(3) Uani 0.458(2) 1 d PD C 2
H7JA H 0.1067 0.0331 -0.1015 0.069 Uiso 0.458(2) 1 calc PR C 2
C8J C 0.0542(4) 0.0925(4) -0.1610(3) 0.052(3) Uani 0.458(2) 1 d PDU C 2
H8JA H 0.0772 0.1204 -0.1309 0.063 Uiso 0.458(2) 1 calc PR C 2
C9J C 0.0081(5) 0.1078(4) -0.2190(4) 0.039(2) Uani 0.458(2) 1 d PDU C 2
H9JA H 0.0005 0.1452 -0.2308 0.047 Uiso 0.458(2) 1 calc PR C 2
O1S O -0.0112(3) 0.44823(14) -0.4298(2) 0.0925(13) Uani 1 1 d . . .
C1S C -0.0578(4) 0.39886(15) -0.4242(3) 0.094(2) Uani 1 1 d D . .
H1SA H -0.0439 0.3807 -0.3776 0.141 Uiso 1 1 calc R . .
H1SB H -0.0452 0.3745 -0.4649 0.141 Uiso 1 1 calc R . .
H1SC H -0.1158 0.4077 -0.4262 0.141 Uiso 1 1 calc R . .
C2S C -0.0240(4) 0.47395(17) -0.5011(3) 0.093(2) Uani 1 1 d D . .
H2SA H -0.0824 0.4817 -0.5104 0.112 Uiso 1 1 calc R . .
H2SB H -0.0049 0.4498 -0.5404 0.112 Uiso 1 1 calc R . .
O2S O -0.4125(2) 0.0050(2) -0.4359(2) 0.0720(18) Uani 0.50 1 d PDU D 1
C3S C -0.3362(2) -0.0202(4) -0.4487(4) 0.106(3) Uani 0.50 1 d PDU D 1
H3SA H -0.3199 -0.0426 -0.4063 0.159 Uiso 0.50 1 calc PR D 1
H3SB H -0.2951 0.0080 -0.4563 0.159 Uiso 0.50 1 calc PR D 1
H3SC H -0.3411 -0.0434 -0.4923 0.159 Uiso 0.50 1 calc PR D 1
C4S C -0.4552(3) -0.0055(4) -0.5036(3) 0.070(2) Uani 0.50 1 d PDU . 1
H4SA H -0.4471 -0.0440 -0.5180 0.084 Uiso 0.50 1 calc PR . 1
H4SB H -0.4334 0.0180 -0.5424 0.084 Uiso 0.50 1 calc PR . 1
O2S' O -0.2872(3) 0.0026(3) -0.3965(3) 0.155(3) Uani 0.50 1 d PDU E 2
O3S' O -0.4608(3) -0.0380(3) -0.4088(3) 0.143(3) Uani 0.50 1 d PDU E 2
C3S' C -0.2254(5) -0.0373(3) -0.4067(8) 0.125(3) Uani 0.50 1 d PDU E 2
H3SD H -0.1881 -0.0378 -0.3638 0.187 Uiso 0.50 1 calc PR E 2
H3SE H -0.1951 -0.0283 -0.4504 0.187 Uiso 0.50 1 calc PR E 2
H3SF H -0.2504 -0.0734 -0.4129 0.187 Uiso 0.50 1 calc PR E 2
C4S' C -0.3439(3) 0.0068(3) -0.4568(4) 0.092(3) Uani 0.50 1 d PDU E 2
H4SC H -0.3122 0.0092 -0.5019 0.110 Uiso 0.50 1 calc PR E 2
H4SD H -0.3726 0.0421 -0.4520 0.110 Uiso 0.50 1 calc PR E 2
C5S' C -0.4076(4) -0.0368(3) -0.4691(4) 0.135(3) Uani 0.50 1 d PDU E 2
H5SA H -0.4392 -0.0292 -0.5150 0.162 Uiso 0.50 1 calc PR E 2
H5SB H -0.3810 -0.0728 -0.4741 0.162 Uiso 0.50 1 calc PR E 2
C6S' C -0.5222(5) -0.0791(4) -0.4069(11) 0.195(4) Uani 0.50 1 d PDU E 2
H6SA H -0.5523 -0.0755 -0.3617 0.293 Uiso 0.50 1 calc PR E 2
H6SB H -0.4968 -0.1152 -0.4084 0.293 Uiso 0.50 1 calc PR E 2
H6SC H -0.5596 -0.0748 -0.4493 0.293 Uiso 0.50 1 calc PR E 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'
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_3
O1J Yb1 O1I 79.53(16) .
O1J Yb1 O1B 143.97(15) .
O1I Yb1 O1B 71.02(12) .
O1J Yb1 O1E 70.49(14) .
O1I Yb1 O1E 143.23(14) .
O1B Yb1 O1E 143.98(9) .
O1J Yb1 O1A 79.68(16) .
O1I Yb1 O1A 81.73(15) .
O1B Yb1 O1A 76.03(8) .
O1E Yb1 O1A 112.25(8) .
O1J Yb1 O1F 82.02(16) .
O1I Yb1 O1F 79.42(15) .
O1B Yb1 O1F 111.53(8) .
O1E Yb1 O1F 75.84(8) .
O1A Yb1 O1F 155.75(8) .
O1J Yb1 O1G 131.50(16) .
O1I Yb1 O1G 123.06(13) .
O1B Yb1 O1G 83.07(8) .
O1E Yb1 O1G 68.29(8) .
O1A Yb1 O1G 139.94(8) .
O1F Yb1 O1G 64.16(8) .
O1J Yb1 O1C 122.44(14) .
O1I Yb1 O1C 131.83(14) .
O1B Yb1 O1C 68.63(7) .
O1E Yb1 O1C 83.39(8) .
O1A Yb1 O1C 64.00(7) .
O1F Yb1 O1C 140.15(8) .
O1G Yb1 O1C 76.68(7) .
O1J Yb1 N1J 69.1(2) .
O1I Yb1 N1J 12.17(18) .
O1B Yb1 N1J 78.86(17) .
O1E Yb1 N1J 136.98(17) .
O1A Yb1 N1J 74.18(16) .
O1F Yb1 N1J 84.53(16) .
O1G Yb1 N1J 134.63(15) .
O1C Yb1 N1J 131.58(17) .
O1J Yb1 N1I 15.06(15) .
O1I Yb1 N1I 66.99(15) .
O1B Yb1 N1I 136.32(13) .
O1E Yb1 N1I 79.69(13) .
O1A Yb1 N1I 86.49(13) .
O1F Yb1 N1I 72.18(13) .
O1G Yb1 N1I 130.48(13) .
O1C Yb1 N1I 136.94(12) .
N1J Yb1 N1I 57.80(19) .
O1J Yb1 C6J 20.46(15) .
O1I Yb1 C6J 59.17(15) .
O1B Yb1 C6J 126.96(13) .
O1E Yb1 C6J 88.92(13) .
O1A Yb1 C6J 79.83(15) .
O1F Yb1 C6J 77.47(15) .
O1G Yb1 C6J 138.78(15) .
O1C Yb1 C6J 136.34(14) .
N1J Yb1 C6J 49.16(19) .
N1I Yb1 C6J 9.80(17) .
O1J Yb1 C6I 59.59(16) .
O1I Yb1 C6I 19.95(13) .
O1B Yb1 C6I 89.75(12) .
O1E Yb1 C6I 125.90(13) .
O1A Yb1 C6I 79.18(13) .
O1F Yb1 C6I 77.89(13) .
O1G Yb1 C6I 135.07(12) .
O1C Yb1 C6I 140.47(13) .
N1J Yb1 C6I 11.20(19) .
N1I Yb1 C6I 47.32(15) .
C6J Yb1 C6I 39.24(15) .
O1D Yb2 O1D' 10.6(2) .
O1D Yb2 O1B 147.76(17) .
O1D' Yb2 O1B 138.64(8) .
O1D Yb2 O1C 137.0(2) .
O1D' Yb2 O1C 139.43(9) .
O1B Yb2 O1C 70.85(8) .
O1D Yb2 O1A 126.4(2) .
O1D' Yb2 O1A 136.11(9) .
O1B Yb2 O1A 74.92(8) .
O1C Yb2 O1A 65.86(8) .
O1D Yb2 N1D' 59.89(18) .
O1D' Yb2 N1D' 69.61(10) .
O1B Yb2 N1D' 151.49(9) .
O1C Yb2 N1D' 87.95(9) .
O1A Yb2 N1D' 79.13(10) .
O1D Yb2 N1A 73.6(3) .
O1D' Yb2 N1A 77.88(10) .
O1B Yb2 N1A 97.84(9) .
O1C Yb2 N1A 134.12(9) .
O1A Yb2 N1A 68.27(9) .
N1D' Yb2 N1A 83.13(10) .
O1D Yb2 N1C 79.8(3) .
O1D' Yb2 N1C 75.90(10) .
O1B Yb2 N1C 104.92(8) .
O1C Yb2 N1C 68.04(8) .
O1A Yb2 N1C 130.92(8) .
N1D' Yb2 N1C 83.38(10) .
N1A Yb2 N1C 153.36(10) .
O1D Yb2 N1D 70.70(19) .
O1D' Yb2 N1D 79.87(12) .
O1B Yb2 N1D 141.44(12) .
O1C Yb2 N1D 75.75(13) .
O1A Yb2 N1D 74.2(2) .
N1D' Yb2 N1D 12.20(14) .
N1A Yb2 N1D 91.7(3) .
N1C Yb2 N1D 79.1(3) .
O1D Yb2 N1B 81.73(17) .
O1D' Yb2 N1B 72.11(9) .
O1B Yb2 N1B 66.56(8) .
O1C Yb2 N1B 124.31(8) .
O1A Yb2 N1B 130.12(8) .
N1D' Yb2 N1B 141.62(10) .
N1A Yb2 N1B 86.47(9) .
N1C Yb2 N1B 89.98(8) .
N1D Yb2 N1B 151.68(15) .
O1D Yb2 C6D 20.9(2) .
O1D' Yb2 C6D 30.2(2) .
O1B Yb2 C6D 168.7(2) .
O1C Yb2 C6D 119.2(2) .
O1A Yb2 C6D 113.2(2) .
N1D' Yb2 C6D 39.4(2) .
N1A Yb2 C6D 78.9(3) .
N1C Yb2 C6D 76.1(3) .
N1D Yb2 C6D 49.8(2) .
N1B Yb2 C6D 102.3(2) .
O1D Yb2 C6D' 12.6(2) .
O1D' Yb2 C6D' 20.95(8) .
O1B Yb2 C6D' 159.59(8) .
O1C Yb2 C6D' 125.14(9) .
O1A Yb2 C6D' 121.59(9) .
N1D' Yb2 C6D' 48.78(10) .
N1A Yb2 C6D' 79.65(10) .
N1C Yb2 C6D' 74.18(10) .
N1D Yb2 C6D' 58.93(12) .
N1B Yb2 C6D' 93.03(9) .
C6D Yb2 C6D' 9.4(2) .
O1H Yb3 O1H' 9.8(2) .
O1H Yb3 O1E 141.79(10) .
O1H' Yb3 O1E 143.75(12) .
O1H Yb3 O1G 141.53(13) .
O1H' Yb3 O1G 132.68(17) .
O1E Yb3 O1G 70.26(8) .
O1H Yb3 O1F 129.88(13) .
O1H' Yb3 O1F 135.76(17) .
O1E Yb3 O1F 75.39(8) .
O1G Yb3 O1F 66.18(8) .
O1H Yb3 N1G 81.51(14) .
O1H' Yb3 N1G 71.8(2) .
O1E Yb3 N1G 101.23(9) .
O1G Yb3 N1G 68.62(9) .
O1F Yb3 N1G 132.92(9) .
O1H Yb3 N1H' 68.02(12) .
O1H' Yb3 N1H' 66.70(14) .
O1E Yb3 N1H' 149.55(11) .
O1G Yb3 N1H' 86.41(12) .
O1F Yb3 N1H' 77.41(13) .
N1G Yb3 N1H' 87.43(16) .
O1H Yb3 N1F 72.28(15) .
O1H' Yb3 N1F 82.0(2) .
O1E Yb3 N1F 98.86(10) .
O1G Yb3 N1F 134.95(10) .
O1F Yb3 N1F 68.77(10) .
N1G Yb3 N1F 153.78(11) .
N1H' Yb3 N1F 83.69(16) .
O1H Yb3 N1H 72.46(13) .
O1H' Yb3 N1H 70.32(14) .
O1E Yb3 N1H 145.63(11) .
O1G Yb3 N1H 80.53(12) .
O1F Yb3 N1H 76.51(12) .
N1G Yb3 N1H 83.90(14) .
N1H' Yb3 N1H 6.08(18) .
N1F Yb3 N1H 88.98(15) .
O1H Yb3 N1E 75.00(11) .
O1H' Yb3 N1E 76.97(13) .
O1E Yb3 N1E 67.10(9) .
O1G Yb3 N1E 125.27(8) .
O1F Yb3 N1E 129.62(9) .
N1G Yb3 N1E 87.69(9) .
N1H' Yb3 N1E 143.02(11) .
N1F Yb3 N1E 84.75(10) .
N1H Yb3 N1E 147.24(12) .
O1H Yb3 C6H 21.85(12) .
O1H' Yb3 C6H 23.99(18) .
O1E Yb3 C6H 161.36(11) .
O1G Yb3 C6H 128.28(11) .
O1F Yb3 C6H 112.00(12) .
N1G Yb3 C6H 86.23(13) .
N1H' Yb3 C6H 46.62(13) .
N1F Yb3 C6H 69.79(14) .
N1H Yb3 C6H 51.49(13) .
N1E Yb3 C6H 96.47(11) .
O1H Yb3 C6F 108.44(14) .
O1H' Yb3 C6F 115.47(19) .
O1E Yb3 C6F 90.15(9) .
O1G Yb3 C6F 86.55(9) .
O1F Yb3 C6F 22.20(9) .
N1G Yb3 C6F 146.70(9) .
N1H' Yb3 C6F 68.54(15) .
N1F Yb3 C6F 49.02(11) .
N1H Yb3 C6F 69.94(14) .
N1E Yb3 C6F 125.39(9) .
C6H Yb3 C6F 92.80(13) .
C6A O1A Yb1 135.6(2) .
C6A O1A Yb2 117.3(2) .
Yb1 O1A Yb2 96.65(8) .
C1A N1A C5A 117.3(3) .
C1A N1A Yb2 127.1(3) .
C5A N1A Yb2 113.7(2) .
N1A C1A C2A 125.3(4) .
C3A C2A C1A 117.9(4) .
C2A C3A C4A 121.4(4) .
C3A C4A C9A 125.6(4) .
C3A C4A C5A 116.8(4) .
C9A C4A C5A 117.6(4) .
N1A C5A C6A 117.1(3) .
N1A C5A C4A 121.3(4) .
C6A C5A C4A 121.6(3) .
O1A C6A C7A 122.2(4) .
O1A C6A C5A 118.9(3) .
C7A C6A C5A 118.9(3) .
O1A C6A Yb2 40.60(16) .
C7A C6A Yb2 157.0(3) .
C5A C6A Yb2 80.0(2) .
C6A C7A C8A 119.6(4) .
C9A C8A C7A 122.0(4) .
C8A C9A C4A 120.3(4) .
C6B O1B Yb1 136.4(2) .
C6B O1B Yb2 124.2(2) .
Yb1 O1B Yb2 99.06(8) .
C1B N1B C5B 117.5(3) .
C1B N1B Yb2 127.9(2) .
C5B N1B Yb2 114.6(2) .
N1B C1B C2B 123.3(3) .
C3B C2B C1B 119.7(4) .
C2B C3B C4B 119.7(3) .
C9B C4B C3B 124.5(3) .
C9B C4B C5B 118.3(3) .
C3B C4B C5B 117.2(3) .
N1B C5B C6B 116.4(3) .
N1B C5B C4B 122.6(3) .
C6B C5B C4B 121.1(3) .
O1B C6B C7B 123.0(3) .
O1B C6B C5B 118.3(3) .
C7B C6B C5B 118.8(3) .
C6B C7B C8B 120.0(3) .
C9B C8B C7B 121.6(3) .
C8B C9B C4B 120.3(3) .
C6C O1C Yb2 121.5(2) .
C6C O1C Yb1 140.3(2) .
Yb2 O1C Yb1 93.20(7) .
C1C N1C C5C 119.4(3) .
C1C N1C Yb2 125.1(2) .
C5C N1C Yb2 115.0(2) .
N1C C1C C2C 122.7(3) .
C3C C2C C1C 118.6(3) .
C2C C3C C4C 120.2(3) .
C9C C4C C3C 123.3(3) .
C9C C4C C5C 119.7(3) .
C3C C4C C5C 117.0(3) .
N1C C5C C4C 122.1(3) .
N1C C5C C6C 117.7(3) .
C4C C5C C6C 120.2(3) .
O1C C6C C7C 124.6(3) .
O1C C6C C5C 117.1(3) .
C7C C6C C5C 118.3(3) .
O1C C6C Yb2 37.82(15) .
C7C C6C Yb2 161.8(2) .
C5C C6C Yb2 79.41(19) .
C6C C7C C8C 121.0(3) .
C9C C8C C7C 121.5(3) .
C8C C9C C4C 119.4(3) .
C6D O1D Yb2 125.6(7) .
C1D N1D C5D 118.5(6) .
C1D N1D Yb2 133.6(4) .
C5D N1D Yb2 107.8(4) .
N1D C1D C2D 123.7(8) .
C3D C2D C1D 117.9(12) .
C2D C3D C4D 123.1(15) .
C3D C4D C5D 116.0(11) .
C3D C4D C9D 129.4(12) .
C5D C4D C9D 114.6(9) .
C6D C5D N1D 118.0(6) .
C6D C5D C4D 121.0(7) .
N1D C5D C4D 120.8(7) .
C6D C5D Yb2 70.3(4) .
N1D C5D Yb2 47.7(3) .
C4D C5D Yb2 168.4(5) .
O1D C6D C5D 117.5(9) .
O1D C6D C7D 124.3(9) .
C5D C6D C7D 118.2(6) .
O1D C6D Yb2 33.5(5) .
C5D C6D Yb2 84.3(5) .
C7D C6D Yb2 157.2(6) .
C6D C7D C8D 123.6(10) .
C9D C8D C7D 117.7(14) .
C8D C9D C4D 124.8(15) .
C6D' O1D' Yb2 121.3(2) .
C1D' N1D' C5D' 119.0(3) .
C1D' N1D' Yb2 127.7(3) .
C5D' N1D' Yb2 113.2(2) .
N1D' C1D' C2D' 123.3(4) .
C3D' C2D' C1D' 117.5(4) .
C2D' C3D' C4D' 122.0(4) .
C3D' C4D' C9D' 125.0(4) .
C3D' C4D' C5D' 115.6(4) .
C9D' C4D' C5D' 119.4(4) .
N1D' C5D' C4D' 122.5(4) .
N1D' C5D' C6D' 117.4(3) .
C4D' C5D' C6D' 120.1(4) .
O1D' C6D' C7D' 124.0(4) .
O1D' C6D' C5D' 118.2(3) .
C7D' C6D' C5D' 117.8(3) .
O1D' C6D' Yb2 37.80(17) .
C7D' C6D' Yb2 161.2(3) .
C5D' C6D' Yb2 80.6(2) .
C6D' C7D' C8D' 121.0(4) .
C9D' C8D' C7D' 122.2(5) .
C8D' C9D' C4D' 119.5(5) .
C6E O1E Yb1 137.0(2) .
C6E O1E Yb3 123.6(2) .
Yb1 O1E Yb3 98.33(8) .
C1E N1E C5E 118.4(3) .
C1E N1E Yb3 127.0(2) .
C5E N1E Yb3 114.6(2) .
N1E C1E C2E 122.8(3) .
C3E C2E C1E 119.2(4) .
C2E C3E C4E 120.4(3) .
C3E C4E C9E 124.6(3) .
C3E C4E C5E 116.9(3) .
C9E C4E C5E 118.6(3) .
N1E C5E C4E 122.4(3) .
N1E C5E C6E 117.0(3) .
C4E C5E C6E 120.6(3) .
O1E C6E C7E 123.8(3) .
O1E C6E C5E 117.5(3) .
C7E C6E C5E 118.7(3) .
C6E C7E C8E 120.3(3) .
C9E C8E C7E 121.8(3) .
C8E C9E C4E 120.1(3) .
C6F O1F Yb1 139.9(2) .
C6F O1F Yb3 116.6(2) .
Yb1 O1F Yb3 96.98(8) .
C1F N1F C5F 119.3(4) .
C1F N1F Yb3 127.1(3) .
C5F N1F Yb3 110.7(3) .
N1F C1F C2F 122.8(5) .
C3F C2F C1F 117.9(5) .
C2F C3F C4F 122.6(4) .
C9F C4F C5F 118.8(4) .
C9F C4F C3F 126.8(4) .
C5F C4F C3F 114.4(4) .
N1F C5F C6F 117.7(3) .
N1F C5F C4F 122.9(4) .
C6F C5F C4F 119.4(4) .
N1F C5F Yb3 45.50(19) .
C6F C5F Yb3 74.7(2) .
C4F C5F Yb3 159.3(3) .
O1F C6F C7F 122.7(4) .
O1F C6F C5F 117.9(3) .
C7F C6F C5F 119.4(3) .
O1F C6F Yb3 41.18(16) .
C7F C6F Yb3 154.8(3) .
C5F C6F Yb3 79.4(2) .
C6F C7F C8F 119.4(4) .
C9F C8F C7F 121.6(4) .
C8F C9F C4F 121.4(4) .
C6G O1G Yb3 120.7(2) .
C6G O1G Yb1 139.8(2) .
Yb3 O1G Yb1 93.88(8) .
C1G N1G C5G 118.0(3) .
C1G N1G Yb3 125.9(3) .
C5G N1G Yb3 115.4(2) .
N1G C1G C2G 123.8(4) .
C3G C2G C1G 118.7(4) .
C2G C3G C4G 120.8(4) .
C9G C4G C3G 124.4(3) .
C9G C4G C5G 119.2(3) .
C3G C4G C5G 116.4(3) .
N1G C5G C4G 122.2(3) .
N1G C5G C6G 117.3(3) .
C4G C5G C6G 120.5(3) .
O1G C6G C7G 125.3(3) .
O1G C6G C5G 116.9(3) .
C7G C6G C5G 117.8(3) .
O1G C6G Yb3 38.28(14) .
C7G C6G Yb3 162.3(2) .
C5G C6G Yb3 78.9(2) .
C6G C7G C8G 121.5(3) .
C9G C8G C7G 121.2(4) .
C8G C9G C4G 119.7(3) .
C6H O1H Yb3 120.6(4) .
C1H N1H C5H 121.0(5) .
C1H N1H Yb3 129.0(4) .
C5H N1H Yb3 106.0(3) .
N1H C1H C2H 122.8(5) .
C3H C2H C1H 117.1(6) .
C2H C3H C4H 124.5(6) .
C3H C4H C9H 126.1(6) .
C3H C4H C5H 115.9(6) .
C9H C4H C5H 118.0(6) .
C4H C5H N1H 118.0(5) .
C4H C5H C6H 122.7(6) .
N1H C5H C6H 119.2(5) .
C4H C5H Yb3 164.4(5) .
N1H C5H Yb3 48.6(2) .
C6H C5H Yb3 71.6(3) .
O1H C6H C7H 124.5(5) .
O1H C6H C5H 118.7(5) .
C7H C6H C5H 116.7(5) .
O1H C6H Yb3 37.5(3) .
C7H C6H Yb3 160.6(4) .
C5H C6H Yb3 82.0(3) .
C6H C7H C8H 119.9(6) .
C9H C8H C7H 122.6(7) .
C8H C9H C4H 119.9(6) .
C6H' O1H' Yb3 121.1(5) .
C1H' N1H' C5H' 110.6(6) .
C1H' N1H' Yb3 128.1(4) .
C5H' N1H' Yb3 117.0(4) .
N1H' C1H' C2H' 127.0(7) .
C3H' C2H' C1H' 118.8(8) .
C2H' C3H' C4H' 118.3(8) .
C3H' C4H' C5H' 116.4(7) .
C3H' C4H' C9H' 124.7(7) .
C5H' C4H' C9H' 118.9(8) .
N1H' C5H' C4H' 127.2(7) .
N1H' C5H' C6H' 111.5(6) .
C4H' C5H' C6H' 119.8(6) .
O1H' C6H' C7H' 121.3(7) .
O1H' C6H' C5H' 119.7(6) .
C7H' C6H' C5H' 118.8(6) .
O1H' C6H' Yb3 38.0(3) .
C7H' C6H' Yb3 156.9(6) .
C5H' C6H' Yb3 82.0(4) .
C8H' C7H' C6H' 119.0(9) .
C9H' C8H' C7H' 123.7(10) .
C8H' C9H' C4H' 119.1(9) .
C6I O1I Yb1 125.0(4) .
C1I N1I C5I 117.8(6) .
C1I N1I Yb1 129.6(4) .
C5I N1I Yb1 112.6(4) .
N1I C1I C2I 122.0(6) .
C3I C2I C1I 121.5(7) .
C2I C3I C4I 118.5(6) .
C9I C4I C3I 126.6(6) .
C9I C4I C5I 117.4(7) .
C3I C4I C5I 115.9(6) .
N1I C5I C4I 124.2(6) .
N1I C5I C6I 116.4(5) .
C4I C5I C6I 119.4(6) .
O1I C6I C7I 122.8(6) .
O1I C6I C5I 118.2(5) .
C7I C6I C5I 118.9(5) .
O1I C6I Yb1 35.1(3) .
C7I C6I Yb1 157.4(5) .
C5I C6I Yb1 83.6(3) .
C6I C7I C8I 119.4(7) .
C9I C8I C7I 122.2(7) .
C8I C9I C4I 122.6(7) .
C6J O1J Yb1 123.9(4) .
C1J N1J C5J 118.0(7) .
C1J N1J Yb1 132.6(5) .
C5J N1J Yb1 109.4(5) .
N1J C1J C2J 125.0(8) .
C3J C2J C1J 116.8(8) .
C2J C3J C4J 123.3(9) .
C3J C4J C5J 116.9(8) .
C3J C4J C9J 126.3(8) .
C5J C4J C9J 116.8(8) .
C6J C5J N1J 117.9(6) .
C6J C5J C4J 122.1(7) .
N1J C5J C4J 119.9(8) .
O1J C6J C7J 125.5(6) .
O1J C6J C5J 118.0(5) .
C7J C6J C5J 116.5(6) .
O1J C6J Yb1 35.6(3) .
C7J C6J Yb1 158.9(5) .
C5J C6J Yb1 83.0(4) .
C8J C7J C6J 122.0(7) .
C9J C8J C7J 124.9(8) .
C8J C9J C4J 117.5(8) .
C1S O1S C2S 111.4(4) .
O1S C2S C2S 106.4(5) 3_564
C3S O2S C4S 101.1(4) .
O2S C4S C4S 110.4(6) 3_454
C4S' O2S' C3S' 113.7(7) .
C6S' O3S' C5S' 118.9(9) .
O2S' C4S' C5S' 119.8(6) .
O3S' C5S' C4S' 109.8(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O1J 2.212(4) .
Yb1 O1I 2.236(4) .
Yb1 O1B 2.261(2) .
Yb1 O1E 2.276(2) .
Yb1 O1A 2.299(2) .
Yb1 O1F 2.307(2) .
Yb1 O1G 2.430(2) .
Yb1 O1C 2.453(2) .
Yb1 N1J 2.526(7) .
Yb1 N1I 2.587(5) .
Yb1 C6J 3.151(4) .
Yb1 C6I 3.188(4) .
Yb2 O1D 2.038(8) .
Yb2 O1D' 2.261(3) .
Yb2 O1B 2.286(2) .
Yb2 O1C 2.307(2) .
Yb2 O1A 2.332(2) .
Yb2 N1D' 2.444(3) .
Yb2 N1A 2.448(3) .
Yb2 N1C 2.457(3) .
Yb2 N1D 2.469(5) .
Yb2 N1B 2.527(3) .
Yb2 C6D 3.006(10) .
Yb2 C6D' 3.154(4) .
Yb3 O1H 2.163(4) .
Yb3 O1H' 2.289(6) .
Yb3 O1E 2.295(2) .
Yb3 O1G 2.301(2) .
Yb3 O1F 2.311(2) .
Yb3 N1G 2.419(3) .
Yb3 N1H' 2.436(4) .
Yb3 N1F 2.438(3) .
Yb3 N1H 2.487(4) .
Yb3 N1E 2.511(3) .
Yb3 C6H 3.055(5) .
Yb3 C6F 3.138(4) .
O1A C6A 1.346(4) .
N1A C1A 1.319(5) .
N1A C5A 1.369(5) .
C1A C2A 1.380(5) .
C2A C3A 1.339(6) .
C3A C4A 1.402(6) .
C4A C9A 1.408(6) .
C4A C5A 1.426(5) .
C5A C6A 1.410(5) .
C6A C7A 1.377(5) .
C7A C8A 1.415(6) .
C8A C9A 1.363(7) .
O1B C6B 1.329(3) .
N1B C1B 1.328(4) .
N1B C5B 1.377(4) .
C1B C2B 1.400(5) .
C2B C3B 1.361(5) .
C3B C4B 1.409(5) .
C4B C9B 1.408(5) .
C4B C5B 1.418(4) .
C5B C6B 1.407(5) .
C6B C7B 1.386(4) .
C7B C8B 1.408(4) .
C8B C9B 1.358(5) .
O1C C6C 1.327(4) .
N1C C1C 1.329(4) .
N1C C5C 1.348(4) .
C1C C2C 1.414(5) .
C2C C3C 1.370(5) .
C3C C4C 1.416(5) .
C4C C9C 1.397(5) .
C4C C5C 1.426(5) .
C5C C6C 1.437(5) .
C6C C7C 1.364(5) .
C7C C8C 1.421(5) .
C8C C9C 1.372(5) .
O1D C6D 1.321(5) .
N1D C1D 1.291(4) .
N1D C5D 1.379(4) .
C1D C2D 1.401(5) .
C2D C3D 1.34(2) .
C3D C4D 1.36(2) .
C4D C5D 1.440(5) .
C4D C9D 1.46(2) .
C5D C6D 1.370(13) .
C6D C7D 1.380(16) .
C7D C8D 1.400(5) .
C8D C9D 1.28(2) .
O1D' C6D' 1.319(3) .
N1D' C1D' 1.297(4) .
N1D' C5D' 1.378(5) .
C1D' C2D' 1.423(6) .
C2D' C3D' 1.367(8) .
C3D' C4D' 1.406(7) .
C4D' C9D' 1.411(7) .
C4D' C5D' 1.418(6) .
C5D' C6D' 1.431(6) .
C6D' C7D' 1.384(6) .
C7D' C8D' 1.396(7) .
C8D' C9D' 1.349(7) .
O1E C6E 1.331(4) .
N1E C1E 1.317(5) .
N1E C5E 1.370(4) .
C1E C2E 1.408(5) .
C2E C3E 1.357(5) .
C3E C4E 1.404(5) .
C4E C9E 1.408(5) .
C4E C5E 1.415(4) .
C5E C6E 1.425(5) .
C6E C7E 1.366(5) .
C7E C8E 1.413(5) .
C8E C9E 1.350(5) .
O1F C6F 1.326(4) .
N1F C1F 1.306(6) .
N1F C5F 1.381(5) .
C1F C2F 1.428(7) .
C2F C3F 1.359(7) .
C3F C4F 1.430(7) .
C4F C9F 1.396(7) .
C4F C5F 1.428(6) .
C5F C6F 1.422(6) .
C6F C7F 1.390(5) .
C7F C8F 1.416(6) .
C8F C9F 1.338(7) .
O1G C6G 1.334(4) .
N1G C1G 1.327(5) .
N1G C5G 1.357(4) .
C1G C2G 1.392(6) .
C2G C3G 1.341(6) .
C3G C4G 1.417(5) .
C4G C9G 1.410(5) .
C4G C5G 1.420(5) .
C5G C6G 1.437(5) .
C6G C7G 1.372(5) .
C7G C8G 1.413(5) .
C8G C9G 1.368(5) .
O1H C6H 1.321(4) .
N1H C1H 1.292(4) .
N1H C5H 1.424(8) .
C1H C2H 1.379(8) .
C2H C3H 1.352(4) .
C3H C4H 1.391(8) .
C4H C9H 1.399(9) .
C4H C5H 1.420(8) .
C5H C6H 1.428(8) .
C6H C7H 1.397(9) .
C7H C8H 1.417(9) .
C8H C9H 1.363(10) .
O1H' C6H' 1.321(4) .
N1H' C1H' 1.291(5) .
N1H' C5H' 1.381(4) .
C1H' C2H' 1.461(12) .
C2H' C3H' 1.350(5) .
C3H' C4H' 1.393(12) .
C4H' C5H' 1.428(11) .
C4H' C9H' 1.430(13) .
C5H' C6H' 1.430(10) .
C6H' C7H' 1.405(12) .
C7H' C8H' 1.403(14) .
C8H' C9H' 1.347(15) .
O1I C6I 1.328(4) .
N1I C1I 1.318(8) .
N1I C5I 1.356(8) .
C1I C2I 1.411(9) .
C2I C3I 1.364(10) .
C3I C4I 1.420(10) .
C4I C9I 1.417(10) .
C4I C5I 1.432(9) .
C5I C6I 1.447(9) .
C6I C7I 1.397(9) .
C7I C8I 1.410(10) .
C8I C9I 1.310(10) .
O1J C6J 1.327(4) .
N1J C1J 1.302(10) .
N1J C5J 1.431(11) .
C1J C2J 1.434(11) .
C2J C3J 1.352(13) .
C3J C4J 1.396(13) .
C4J C5J 1.447(12) .
C4J C9J 1.448(12) .
C5J C6J 1.404(10) .
C6J C7J 1.372(5) .
C7J C8J 1.354(11) .
C8J C9J 1.337(5) .
O1S C1S 1.438(5) .
O1S C2S 1.457(6) .
C2S C2S 1.502(9) 3_564
O2S C3S 1.425(4) .
O2S C4S 1.428(4) .
C4S C4S 1.510(10) 3_454
O2S' C4S' 1.426(4) .
O2S' C3S' 1.429(5) .
O3S' C6S' 1.429(5) .
O3S' C5S' 1.430(5) .
C4S' C5S' 1.511(5) .
