#------------------------------------------------------------------------------
#$Date: 2016-01-01 11:20:56 +0200 (Fri, 01 Jan 2016) $
#$Revision: 171869 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/77/7037794.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_7037794
loop_
_publ_author_name
'Calahorro, Antonio J.'
'Oyarzabal, Itziar'
'Fernández, Belén'
'Seco, José M'
'Tian, Tian'
'Fairen-Jimenez, David'
'Colacio, Enrique'
'Rodríguez-Diéguez, Antonio'
_publ_section_title
;
 Rare earth anthracenedicarboxylate metal-organic frameworks: slow
 relaxation of magnetization of Nd(3+), Gd(3+), Dy(3+), Er(3+) and Yb(3+)
 based materials.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              591
_journal_page_last               598
_journal_paper_doi               10.1039/c5dt03946k
_journal_volume                  45
_journal_year                    2015
_chemical_formula_sum            'C69 H73 N10 O28 Yb3'
_chemical_formula_weight         2009.49
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-11-10 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                106.851(4)
_cell_angle_beta                 97.131(4)
_cell_angle_gamma                91.457(4)
_cell_formula_units_Z            2
_cell_length_a                   13.5512(16)
_cell_length_b                   13.6376(16)
_cell_length_c                   21.667(2)
_cell_measurement_reflns_used    100353
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.75
_cell_measurement_theta_min      2.87
_cell_volume                     3794.7(7)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker ApexII'
_computing_data_reduction        'Bruker Apex II'
_computing_molecular_graphics    'ViewerLite 5.0 (Acccelrys)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            173864
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.862
_diffrn_reflns_theta_min         2.326
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.755
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             1982
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         2.695
_refine_diff_density_min         -4.807
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1029
_refine_ls_number_reflns         19714
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0156P)²+78.6054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17080
_reflns_number_total             19714
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03946k2.cif
_cod_data_source_block           Comp7_Yb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        3794.7(8)
_cod_database_code               7037794
_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.
;
_shelxl_version_number           2014-3
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 0.29797(2) 0.25302(2) 0.59196(2) 0.01623(6) Uani 1 1 d . U . . .
Yb2 Yb 0.03812(2) 0.39917(2) 0.73220(2) 0.02143(7) Uani 1 1 d . . . . .
Yb3 Yb 0.64170(2) -0.06593(2) 0.93952(2) 0.01854(7) Uani 1 1 d . . . . .
C1A C 0.2327(5) 0.2582(4) 0.7401(3) 0.0133(11) Uani 1 1 d . . . . .
C1B C 0.3139(5) 0.2256(5) 0.4636(3) 0.0194(12) Uani 1 1 d . . . . .
C1C C 0.0186(7) 0.4435(6) 0.8616(5) 0.037(2) Uani 1 1 d . . . . .
C2A C 0.4372(5) 0.0521(6) 0.9156(3) 0.0266(15) Uani 1 1 d . . . . .
C2B C 0.6725(5) -0.1135(5) 0.8138(3) 0.0208(13) Uani 1 1 d . . . . .
C2C C 0.0948(5) 0.3808(5) 0.5807(3) 0.0174(12) Uani 1 1 d . . . . .
C2D C 0.5306(8) 0.2271(8) 0.5883(5) 0.053(3) Uani 1 1 d . . . . .
H2D H 0.5384 0.2953 0.5888 0.063 Uiso 1 1 calc R U . . .
C2F C -0.1542(7) 0.4629(8) 0.6506(6) 0.049(2) Uani 1 1 d . . . . .
H2F H -0.1223 0.4327 0.6149 0.058 Uiso 1 1 calc R U . . .
C2G C 0.7157(13) 0.1714(10) 1.0294(7) 0.086(3) Uani 1 1 d . U . . .
H2G H 0.6896 0.1633 1.0655 0.103 Uiso 1 1 calc R U . . .
C2Z C 0.4079(7) 0.4700(8) 0.6914(5) 0.0488(15) Uani 1 1 d . U . . .
H2Z H 0.4067 0.4515 0.7293 0.059 Uiso 1 1 calc R U . . .
C3A C 0.2842(4) 0.2061(4) 0.7866(3) 0.0113(10) Uani 1 1 d . . . . .
C3B C 0.3175(5) 0.2010(5) 0.3920(3) 0.0186(12) Uani 1 1 d . . . . .
C3C C 0.0090(7) 0.4711(6) 0.9332(4) 0.039(2) Uani 1 1 d . . . . .
C4A C 0.2564(4) 0.1031(4) 0.7798(3) 0.0103(10) Uani 1 1 d . . . . .
C4B C 0.2328(5) 0.2105(5) 0.3504(3) 0.0188(12) Uani 1 1 d . . . . .
C4C C 0.0911(7) 0.4624(6) 0.9776(5) 0.040(2) Uani 1 1 d . . . . .
C4D C 0.6183(15) 0.0650(9) 0.5699(9) 0.104(6) Uani 1 1 d . . . . .
H4DA H 0.6553 0.0535 0.6077 0.156 Uiso 1 1 d R U . . .
H4DB H 0.6522 0.0375 0.5328 0.156 Uiso 1 1 d R U . . .
H4DC H 0.5528 0.0312 0.5621 0.156 Uiso 1 1 d R U . . .
C4F C -0.2900(8) 0.5532(9) 0.6981(8) 0.076(4) Uani 1 1 d . . . . .
H4FA H -0.2444 0.5655 0.7378 0.114 Uiso 1 1 d R U . . .
H4FB H -0.3460 0.5093 0.6995 0.114 Uiso 1 1 d R U . . .
H4FC H -0.3131 0.6175 0.6943 0.114 Uiso 1 1 d R U . . .
C4G C 0.7812(16) 0.2900(11) 0.9809(8) 0.111(3) Uani 1 1 d . U . . .
H4GA H 0.7583 0.2405 0.9388 0.167 Uiso 1 1 d R U . . .
H4GB H 0.8534 0.2969 0.9857 0.167 Uiso 1 1 d R U . . .
H4GC H 0.7550 0.3559 0.9807 0.167 Uiso 1 1 d R U . . .
C4Z C 0.4504(9) 0.5964(9) 0.6371(5) 0.061(2) Uani 1 1 d . U . . .
H4ZA H 0.5196 0.6115 0.6352 0.091 Uiso 1 1 d R U . . .
H4ZB H 0.4145 0.6572 0.6393 0.091 Uiso 1 1 d R U . . .
H4ZC H 0.4233 0.5429 0.5983 0.091 Uiso 1 1 d R U . . .
C5A C 0.1786(5) 0.0460(5) 0.7306(3) 0.0166(11) Uani 1 1 d . . . . .
H5A H 0.1445 0.0767 0.7020 0.020 Uiso 1 1 calc R U . . .
C5B C 0.1439(5) 0.2522(5) 0.3746(4) 0.0245(14) Uani 1 1 d . . . . .
H5B H 0.1409 0.2714 0.4191 0.029 Uiso 1 1 calc R U . . .
C5C C 0.1840(7) 0.4219(7) 0.9581(4) 0.041(2) Uani 1 1 d . . . . .
H5C H 0.1908 0.4023 0.9141 0.049 Uiso 1 1 calc R U . . .
C5D C 0.7013(11) 0.2296(12) 0.5814(10) 0.116(8) Uani 1 1 d . . . . .
H5DA H 0.6911 0.3014 0.5982 0.174 Uiso 1 1 d R U . . .
H5DB H 0.7188 0.2159 0.5382 0.174 Uiso 1 1 d R U . . .
H5DC H 0.7548 0.2119 0.6091 0.174 Uiso 1 1 d R U . . .
C5F C -0.2827(8) 0.5020(8) 0.5753(7) 0.063(3) Uani 1 1 d . . . . .
H5FA H -0.2375 0.4734 0.5449 0.094 Uiso 1 1 d R U . . .
H5FB H -0.2953 0.5706 0.5742 0.094 Uiso 1 1 d R U . . .
H5FC H -0.3443 0.4603 0.5633 0.094 Uiso 1 1 d R U . . .
C5G C 0.7193(16) 0.3577(11) 1.0830(8) 0.115(4) Uani 1 1 d . U . . .
H5GA H 0.6541 0.3456 1.0941 0.173 Uiso 1 1 d R U . . .
H5GB H 0.7165 0.4118 1.0622 0.173 Uiso 1 1 d R U . . .
H5GC H 0.7661 0.3802 1.1227 0.173 Uiso 1 1 d R U . . .
C5Z C 0.4578(12) 0.6501(10) 0.7541(6) 0.082(3) Uani 1 1 d . U . . .
H5ZA H 0.3979 0.6866 0.7688 0.123 Uiso 1 1 d R U . . .
H5ZB H 0.5085 0.7080 0.7551 0.123 Uiso 1 1 d R U . . .
H5ZC H 0.4850 0.6226 0.7899 0.123 Uiso 1 1 d R U . . .
C6A C 0.1550(6) -0.0541(5) 0.7262(3) 0.0275(15) Uani 1 1 d . . . . .
H6A H 0.1037 -0.0906 0.6947 0.033 Uiso 1 1 calc R U . . .
C6B C 0.0643(6) 0.2639(6) 0.3331(4) 0.0297(16) Uani 1 1 d . . . . .
H6B H 0.0083 0.2934 0.3496 0.036 Uiso 1 1 calc R U . . .
C6C C 0.2624(8) 0.4113(8) 1.0020(5) 0.048(2) Uani 1 1 d . . . . .
H6C H 0.3213 0.3859 0.9879 0.057 Uiso 1 1 calc R U . . .
C7B C 0.0661(6) 0.2320(6) 0.2659(4) 0.0343(17) Uani 1 1 d . . . . .
H7B H 0.0106 0.2393 0.2381 0.041 Uiso 1 1 calc R U . . .
C7C C 0.2011(5) 0.6904(6) 0.6033(3) 0.0253(14) Uani 1 1 d . . . . .
H7C H 0.2545 0.7205 0.6351 0.030 Uiso 1 1 calc R U . . .
C7AA C 0.2070(7) -0.1037(5) 0.7686(4) 0.0312(17) Uani 1 1 d . . . . .
H7AA H 0.1903 -0.1723 0.7638 0.037 Uiso 1 1 calc R U . . .
C8A C 0.2793(6) -0.0526(5) 0.8150(3) 0.0249(15) Uani 1 1 d . . . . .
H8A H 0.3122 -0.0858 0.8427 0.030 Uiso 1 1 calc R U . . .
C8B C 0.1486(6) 0.1900(6) 0.2405(4) 0.0284(15) Uani 1 1 d . . . . .
H8B H 0.1481 0.1684 0.1956 0.034 Uiso 1 1 calc R U . . .
C8C C 0.1697(5) 0.5900(6) 0.5939(3) 0.0228(14) Uani 1 1 d . . . . .
H8C H 0.2036 0.5523 0.6183 0.027 Uiso 1 1 calc R U . . .
C9A C 0.3070(4) 0.0529(4) 0.8230(3) 0.0130(11) Uani 1 1 d . . . . .
C9B C 0.2353(5) 0.1792(5) 0.2824(3) 0.0207(13) Uani 1 1 d . . . . .
C9C C 0.0852(4) 0.5424(5) 0.5469(3) 0.0171(12) Uani 1 1 d . . . . .
C10A C 0.3837(5) 0.1064(5) 0.8704(3) 0.0167(12) Uani 1 1 d . . . . .
C10B C 0.3230(5) 0.1412(5) 0.2582(3) 0.0188(12) Uani 1 1 d . . . . .
C10C C 0.0461(4) 0.4410(5) 0.5380(3) 0.0156(11) Uani 1 1 d . . . . .
C11A C 0.4121(5) 0.2086(5) 0.8773(3) 0.0194(12) Uani 1 1 d . . . . .
C11B C 0.4088(5) 0.1339(5) 0.3001(3) 0.0193(12) Uani 1 1 d . . . . .
C11C C -0.0377(4) 0.3971(5) 0.4917(3) 0.0168(12) Uani 1 1 d . . . . .
C12A C 0.4913(6) 0.2635(7) 0.9247(4) 0.036(2) Uani 1 1 d . . . . .
H12A H 0.5278 0.2302 0.9510 0.043 Uiso 1 1 calc R U . . .
C12B C 0.4983(5) 0.0939(6) 0.2765(3) 0.0230(13) Uani 1 1 d . . . . .
H12B H 0.5013 0.0730 0.2319 0.028 Uiso 1 1 calc R U . . .
C12C C -0.0752(5) 0.2936(5) 0.4809(3) 0.0198(12) Uani 1 1 d . . . . .
H12C H -0.0454 0.2548 0.5061 0.024 Uiso 1 1 calc R U . . .
C13A C 0.5145(8) 0.3642(8) 0.9322(4) 0.050(3) Uani 1 1 d . . . . .
H13A H 0.5664 0.3993 0.9638 0.060 Uiso 1 1 calc R U . . .
C13B C 0.5797(5) 0.0860(6) 0.3190(4) 0.0261(15) Uani 1 1 d . . . . .
H13B H 0.6372 0.0599 0.3029 0.031 Uiso 1 1 calc R U . . .
C13C C -0.1534(5) 0.2513(5) 0.4346(3) 0.0231(13) Uani 1 1 d . . . . .
H13C H -0.1760 0.1835 0.4277 0.028 Uiso 1 1 calc R U . . .
C14A C 0.4600(8) 0.4170(7) 0.8922(4) 0.044(2) Uani 1 1 d . . . . .
H14A H 0.4761 0.4861 0.8983 0.053 Uiso 1 1 calc R U . . .
C14B C 0.5771(6) 0.1170(6) 0.3870(3) 0.0259(14) Uani 1 1 d . . . . .
H14B H 0.6326 0.1113 0.4154 0.031 Uiso 1 1 calc R U . . .
C14C C -0.2522(8) 0.5598(8) 0.9299(5) 0.051(3) Uani 1 1 d . . . . .
H14C H -0.3047 0.5668 0.8998 0.061 Uiso 1 1 calc R U . . .
C15A C 0.3848(6) 0.3662(5) 0.8452(3) 0.0272(15) Uani 1 1 d . . . . .
H15A H 0.3500 0.4010 0.8193 0.033 Uiso 1 1 calc R U . . .
C15B C 0.4925(5) 0.1555(5) 0.4108(3) 0.0230(13) Uani 1 1 d . . . . .
H15B H 0.4914 0.1760 0.4555 0.028 Uiso 1 1 calc R U . . .
C15C C -0.1663(8) 0.5225(8) 0.9092(5) 0.051(3) Uani 1 1 d . . . . .
H15C H -0.1612 0.5050 0.8650 0.061 Uiso 1 1 calc R U . . .
C16A C 0.3586(5) 0.2599(5) 0.8353(3) 0.0157(11) Uani 1 1 d . . . . .
C16B C 0.4060(5) 0.1647(5) 0.3686(3) 0.0170(12) Uani 1 1 d . . . . .
C16C C -0.0832(7) 0.5090(6) 0.9531(5) 0.041(2) Uani 1 1 d . . . . .
C068 C -0.0466(5) 0.1661(6) 0.6420(3) 0.0271(15) Uani 1 1 d . . . . .
H068 H -0.0160 0.1728 0.6072 0.033 Uiso 1 1 calc R U . . .
C081 C -0.1154(10) 0.0551(10) 0.6963(6) 0.065(3) Uani 1 1 d . . . . .
H08A H -0.1090 0.1178 0.7316 0.098 Uiso 1 1 d R U . . .
H08B H -0.0791 0.0038 0.7100 0.098 Uiso 1 1 d R U . . .
H08C H -0.1845 0.0320 0.6839 0.098 Uiso 1 1 d R U . . .
C084 C -0.0593(11) -0.0197(8) 0.5883(5) 0.067(4) Uani 1 1 d . . . . .
H08D H -0.1220 -0.0568 0.5687 0.101 Uiso 1 1 d R U . . .
H08E H -0.0166 -0.0628 0.6061 0.101 Uiso 1 1 d R U . . .
H08F H -0.0284 0.0005 0.5560 0.101 Uiso 1 1 d R U . . .
N1N N 0.1980(9) 0.0605(6) 0.5726(4) 0.054(3) Uani 1 1 d . . . . .
N2J N -0.0750(5) 0.0732(5) 0.6415(3) 0.0354(16) Uani 1 1 d . . . . .
N2N N 0.1681(6) 0.5730(5) 0.7438(4) 0.0385(17) Uani 1 1 d . . . . .
N3D N 0.6120(5) 0.1688(6) 0.5796(4) 0.0387(17) Uani 1 1 d . . . . .
N3F N -0.2394(6) 0.5045(6) 0.6407(5) 0.053(2) Uani 1 1 d . . . . .
N3G N 0.7462(12) 0.2653(9) 1.0339(6) 0.1029(19) Uani 1 1 d . U . . .
N3NB N 0.5074(17) -0.2339(17) 0.9310(12) 0.0456(13) Uani 0.4 1 d . U P A 2
N3Z N 0.4398(7) 0.5646(7) 0.6972(4) 0.0567(14) Uani 1 1 d . U . . .
O1A O 0.1462(4) 0.2860(4) 0.7483(2) 0.0212(9) Uani 1 1 d . . . . .
O1B O 0.2690(5) 0.1582(4) 0.4826(2) 0.0387(15) Uani 1 1 d . . . . .
O1C O -0.0362(5) 0.3691(5) 0.8201(3) 0.0452(17) Uani 1 1 d . . . . .
O1D O 0.4532(4) 0.1974(6) 0.5950(3) 0.0467(17) Uani 1 1 d . . . . .
O1F O -0.1111(5) 0.4620(5) 0.7100(5) 0.061(2) Uani 1 1 d . . . . .
O1G O 0.7167(5) 0.0941(5) 0.9853(3) 0.0446(12) Uani 1 1 d . U . . .
O1J O -0.0577(4) 0.2467(4) 0.6861(3) 0.0268(11) Uani 1 1 d . . . . .
O1N O 0.1507(5) 0.1402(4) 0.5768(3) 0.0349(13) Uani 1 1 d . . . . .
O1XB O 0.8087(11) -0.1015(12) 0.9455(8) 0.0362(11) Uani 0.4 1 d . U P B 2
O1Z O 0.3796(4) 0.4043(5) 0.6391(3) 0.0440(12) Uani 1 1 d . U . . .
O2A O 0.2796(4) 0.2686(3) 0.6954(2) 0.0190(9) Uani 1 1 d . . . . .
O2B O 0.3549(4) 0.3060(4) 0.5033(2) 0.0209(9) Uani 1 1 d . . . . .
O2C O 0.0764(5) 0.4981(4) 0.8432(3) 0.0379(14) Uani 1 1 d . . . . .
O2N O 0.2889(7) 0.0745(5) 0.5880(3) 0.0469(18) Uani 1 1 d . . . . .
O3A O 0.5237(4) 0.0267(5) 0.9073(3) 0.0388(14) Uani 1 1 d . . . . .
O3B O 0.6260(5) -0.1741(4) 0.8339(3) 0.0381(14) Uani 1 1 d . . . . .
O3C O 0.0488(4) 0.3677(4) 0.6247(3) 0.0283(11) Uani 1 1 d . . . . .
O3N O 0.1564(10) -0.0260(6) 0.5520(5) 0.100(4) Uani 1 1 d . . . . .
O4A O 0.3893(4) 0.0353(5) 0.9585(3) 0.0394(15) Uani 1 1 d . . . . .
O4B O 0.7146(4) -0.0318(5) 0.8524(3) 0.0392(15) Uani 1 1 d . . . . .
O4C O 0.1768(4) 0.3469(4) 0.5681(2) 0.0240(10) Uani 1 1 d . . . . .
O4N O 0.1994(4) 0.4844(4) 0.7427(3) 0.0300(11) Uani 1 1 d . . . . .
O5N O 0.0740(4) 0.5727(4) 0.7315(3) 0.0396(15) Uani 1 1 d . . . . .
O6N O 0.2249(6) 0.6465(6) 0.7544(4) 0.062(2) Uani 1 1 d . . . . .
O7NB O 0.4798(14) -0.1476(13) 0.9277(9) 0.042(3) Uani 0.4 1 d . U P A 2
O8NB O 0.6019(13) -0.2381(11) 0.9477(6) 0.0261(18) Uani 0.4 1 d . U P A 2
O9NB O 0.4520(11) -0.3116(10) 0.9192(6) 0.0293(19) Uani 0.4 1 d . U P A 2
C1 C 0.8526(15) -0.1819(18) 0.9257(11) 0.037(3) Uani 0.4 1 d . U P B 2
H1 H 0.8158 -0.2446 0.9143 0.044 Uiso 0.4 1 calc R U P B 2
C0AA C 0.9937(16) -0.2826(18) 0.8947(14) 0.046(4) Uani 0.4 1 d . U P B 2
H0AA H 1.0168 -0.3086 0.9303 0.069 Uiso 0.4 1 calc R U P B 2
H0AB H 1.0488 -0.2725 0.8729 0.069 Uiso 0.4 1 calc R U P B 2
H0AC H 0.9447 -0.3310 0.8647 0.069 Uiso 0.4 1 calc R U P B 2
N4 N 0.9483(13) -0.1825(16) 0.9202(11) 0.044(2) Uani 0.4 1 d . U P B 2
C1AA C 1.0096(17) -0.0856(19) 0.9293(15) 0.050(4) Uani 0.4 1 d . U P B 2
H1AA H 0.9769 -0.0470 0.9030 0.075 Uiso 0.4 1 calc R U P B 2
H1AB H 1.0739 -0.1020 0.9164 0.075 Uiso 0.4 1 calc R U P B 2
H1AC H 1.0173 -0.0456 0.9742 0.075 Uiso 0.4 1 calc R U P B 2
N1 N 0.9117(10) -0.1578(13) 1.0417(7) 0.0520(17) Uani 0.6 1 d . U P B 1
C2 C 0.8287(10) -0.1203(10) 1.0291(7) 0.0329(16) Uani 0.6 1 d . U P B 1
H2 H 0.7907 -0.0990 1.0629 0.040 Uiso 0.6 1 calc R U P B 1
C3 C 0.9526(14) -0.148(2) 1.1060(9) 0.077(4) Uani 0.6 1 d . U P B 1
H3A H 0.9882 -0.0825 1.1248 0.116 Uiso 0.6 1 calc R U P B 1
H3B H 0.9976 -0.2015 1.1063 0.116 Uiso 0.6 1 calc R U P B 1
H3C H 0.9001 -0.1544 1.1308 0.116 Uiso 0.6 1 calc R U P B 1
C5 C 0.9693(13) -0.2024(17) 0.9891(8) 0.059(3) Uani 0.6 1 d . U P B 1
H5D H 0.9249 -0.2396 0.9509 0.089 Uiso 0.6 1 calc R U P B 1
H5E H 1.0144 -0.2483 1.0020 0.089 Uiso 0.6 1 calc R U P B 1
H5F H 1.0064 -0.1487 0.9799 0.089 Uiso 0.6 1 calc R U P B 1
O1XA O 0.7940(7) -0.1099(8) 0.9753(5) 0.0362(11) Uani 0.6 1 d . U P B 1
N3NA N 0.5504(12) -0.2573(10) 0.9268(8) 0.0456(13) Uani 0.6 1 d . U P B 1
O8NA O 0.6457(9) -0.2352(8) 0.9446(6) 0.041(2) Uani 0.6 1 d . U P B 1
O9NA O 0.5159(9) -0.3448(8) 0.9096(8) 0.062(3) Uani 0.6 1 d . U P B 1
O7NA O 0.4989(9) -0.1849(9) 0.9200(6) 0.0381(19) Uani 0.6 1 d . U P B 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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_1
_geom_angle_site_symmetry_3
O4C Yb1 O1Z 83.5(2) . .
O4C Yb1 O2A 99.55(17) . .
O1Z Yb1 O2A 80.9(2) . .
O4C Yb1 O1D 156.0(2) . .
O1Z Yb1 O1D 82.5(3) . .
O2A Yb1 O1D 97.4(2) . .
O4C Yb1 O1B 86.1(2) . .
O1Z Yb1 O1B 129.7(2) . .
O2A Yb1 O1B 149.36(18) . .
O1D Yb1 O1B 88.0(3) . .
O4C Yb1 O2N 128.6(3) . .
O1Z Yb1 O2N 145.0(3) . .
O2A Yb1 O2N 80.12(19) . .
O1D Yb1 O2N 71.1(3) . .
O1B Yb1 O2N 73.1(2) . .
O4C Yb1 O1N 77.3(2) . .
O1Z Yb1 O1N 149.6(2) . .
O2A Yb1 O1N 79.36(18) . .
O1D Yb1 O1N 122.8(3) . .
O1B Yb1 O1N 72.5(2) . .
O2N Yb1 O1N 51.9(3) . .
O4C Yb1 O2B 77.86(17) . .
O1Z Yb1 O2B 74.7(2) . .
O2A Yb1 O2B 155.66(17) . .
O1D Yb1 O2B 79.70(19) . .
O1B Yb1 O2B 54.98(17) . .
O2N Yb1 O2B 120.65(18) . .
O1N Yb1 O2B 122.69(17) . .
O4C Yb1 C1B 80.45(19) . .
O1Z Yb1 C1B 101.9(2) . .
O2A Yb1 C1B 177.16(19) . .
O1D Yb1 C1B 83.5(2) . .
O1B Yb1 C1B 27.84(19) . .
O2N Yb1 C1B 97.6(2) . .
O1N Yb1 C1B 97.89(19) . .
O2B Yb1 C1B 27.15(18) . .
O4C Yb1 N1N 102.9(3) . .
O1Z Yb1 N1N 162.1(2) . .
O2A Yb1 N1N 81.6(2) . .
O1D Yb1 N1N 96.3(3) . .
O1B Yb1 N1N 67.8(2) . .
O2N Yb1 N1N 25.7(3) . .
O1N Yb1 N1N 26.5(3) . .
O2B Yb1 N1N 122.72(19) . .
C1B Yb1 N1N 95.7(2) . .
O1A Yb2 O1F 158.4(2) . .
O1A Yb2 O3C 95.65(18) . .
O1F Yb2 O3C 85.8(3) . .
O1A Yb2 O1J 78.94(18) . .
O1F Yb2 O1J 80.4(2) . .
O3C Yb2 O1J 77.47(19) . .
O1A Yb2 O2C 90.4(2) . .
O1F Yb2 O2C 98.2(3) . .
O3C Yb2 O2C 152.7(2) . .
O1J Yb2 O2C 129.80(19) . .
O1A Yb2 O1C 85.8(2) . .
O1F Yb2 O1C 83.0(3) . .
O3C Yb2 O1C 151.9(2) . .
O1J Yb2 O1C 75.29(19) . .
O2C Yb2 O1C 55.0(2) . .
O1A Yb2 O4N 75.07(18) . .
O1F Yb2 O4N 126.3(2) . .
O3C Yb2 O4N 82.09(19) . .
O1J Yb2 O4N 144.96(18) . .
O2C Yb2 O4N 73.8(2) . .
O1C Yb2 O4N 125.0(2) . .
O1A Yb2 O5N 127.71(19) . .
O1F Yb2 O5N 73.8(2) . .
O3C Yb2 O5N 81.3(2) . .
O1J Yb2 O5N 147.59(19) . .
O2C Yb2 O5N 74.0(2) . .
O1C Yb2 O5N 119.6(2) . .
O4N Yb2 O5N 52.72(18) . .
O1A Yb2 C1C 87.0(2) . .
O1F Yb2 C1C 91.7(3) . .
O3C Yb2 C1C 177.3(2) . .
O1J Yb2 C1C 103.0(2) . .
O2C Yb2 C1C 27.0(2) . .
O1C Yb2 C1C 28.0(2) . .
O4N Yb2 C1C 98.8(2) . .
O5N Yb2 C1C 97.2(2) . .
O1A Yb2 N2N 101.5(2) . .
O1F Yb2 N2N 100.1(2) . .
O3C Yb2 N2N 82.9(2) . .
O1J Yb2 N2N 160.3(2) . .
O2C Yb2 N2N 69.9(2) . .
O1C Yb2 N2N 124.4(2) . .
O4N Yb2 N2N 26.63(19) . .
O5N Yb2 N2N 26.25(19) . .
C1C Yb2 N2N 96.8(2) . .
O4A Yb3 O3A 97.3(2) 2_657 .
O4A Yb3 O1XA 86.2(3) 2_657 .
O3A Yb3 O1XA 160.1(3) . .
O4A Yb3 O1G 79.2(3) 2_657 .
O3A Yb3 O1G 80.2(2) . .
O1XA Yb3 O1G 81.2(3) . .
O4A Yb3 O3B 149.5(2) 2_657 .
O3A Yb3 O3B 89.1(2) . .
O1XA Yb3 O3B 97.8(3) . .
O1G Yb3 O3B 131.2(2) . .
O4A Yb3 O1XB 103.6(4) 2_657 .
O3A Yb3 O1XB 146.9(4) . .
O1G Yb3 O1XB 78.9(4) . .
O3B Yb3 O1XB 85.7(5) . .
O4A Yb3 O8NA 82.4(4) 2_657 .
O3A Yb3 O8NA 134.3(3) . .
O1XA Yb3 O8NA 65.5(4) . .
O1G Yb3 O8NA 142.9(3) . .
O3B Yb3 O8NA 72.1(3) . .
O4A Yb3 O7NB 76.5(5) 2_657 .
O3A Yb3 O7NB 68.7(4) . .
O1G Yb3 O7NB 137.3(5) . .
O3B Yb3 O7NB 78.2(5) . .
O1XB Yb3 O7NB 141.0(6) . .
O4A Yb3 O4B 155.7(2) 2_657 .
O3A Yb3 O4B 81.3(2) . .
O1XA Yb3 O4B 87.4(3) . .
O1G Yb3 O4B 76.6(2) . .
O3B Yb3 O4B 54.74(19) . .
O1XB Yb3 O4B 69.1(4) . .
O8NA Yb3 O4B 116.0(4) . .
O7NB Yb3 O4B 124.2(5) . .
O4A Yb3 O7NA 81.3(3) 2_657 .
O3A Yb3 O7NA 80.2(3) . .
O1XA Yb3 O7NA 119.7(4) . .
O1G Yb3 O7NA 150.3(3) . .
O3B Yb3 O7NA 70.4(3) . .
O8NA Yb3 O7NA 54.4(4) . .
O4B Yb3 O7NA 121.9(3) . .
O4A Yb3 O8NB 76.7(4) 2_657 .
O3A Yb3 O8NB 121.4(5) . .
O1G Yb3 O8NB 149.3(4) . .
O3B Yb3 O8NB 74.6(3) . .
O1XB Yb3 O8NB 88.6(6) . .
O7NB Yb3 O8NB 53.1(6) . .
O4B Yb3 O8NB 124.8(4) . .
O4A Yb3 C2B 176.6(2) 2_657 .
O3A Yb3 C2B 83.0(2) . .
O1XA Yb3 C2B 94.6(3) . .
O1G Yb3 C2B 104.1(2) . .
O3B Yb3 C2B 27.1(2) . .
O1XB Yb3 C2B 77.6(4) . .
O8NA Yb3 C2B 94.9(4) . .
O7NB Yb3 C2B 100.5(5) . .
O4B Yb3 C2B 27.71(19) . .
O7NA Yb3 C2B 95.4(3) . .
O8NB Yb3 C2B 100.2(4) . .
O1A C1A O2A 125.5(5) . .
O1A C1A C3A 117.6(5) . .
O2A C1A C3A 116.9(5) . .
O2B C1B O1B 121.2(6) . .
O2B C1B C3B 122.1(6) . .
O1B C1B C3B 116.6(6) . .
O2B C1B Yb1 63.2(3) . .
O1B C1B Yb1 58.0(3) . .
C3B C1B Yb1 174.7(5) . .
O2C C1C O1C 120.7(8) . .
O2C C1C C3C 118.4(8) . .
O1C C1C C3C 120.7(7) . .
O2C C1C Yb2 60.0(5) . .
O1C C1C Yb2 60.8(4) . .
C3C C1C Yb2 178.3(6) . .
O3A C2A O4A 125.3(6) . .
O3A C2A C10A 118.1(6) . .
O4A C2A C10A 116.6(6) . .
O3B C2B O4B 120.8(7) . .
O3B C2B C10B 117.7(6) . 2_656
O4B C2B C10B 121.5(6) . 2_656
O3B C2B Yb3 58.9(4) . .
O4B C2B Yb3 62.2(4) . .
C10B C2B Yb3 173.5(4) 2_656 .
O4C C2C O3C 125.7(6) . .
O4C C2C C10C 116.7(5) . .
O3C C2C C10C 117.5(5) . .
O1D C2D N3D 124.7(10) . .
O1D C2D H2D 117.7 . .
N3D C2D H2D 117.7 . .
N3F C2F O1F 123.4(10) . .
N3F C2F H2F 118.3 . .
O1F C2F H2F 118.3 . .
O1G C2G N3G 129.2(13) . .
O1G C2G H2G 115.4 . .
N3G C2G H2G 115.4 . .
O1Z C2Z N3Z 124.5(11) . .
O1Z C2Z H2Z 117.7 . .
N3Z C2Z H2Z 117.7 . .
C16A C3A C4A 120.7(5) . .
C16A C3A C1A 119.7(5) . .
C4A C3A C1A 119.6(5) . .
C4B C3B C16B 122.2(6) . .
C4B C3B C1B 119.9(6) . .
C16B C3B C1B 117.9(6) . .
C4C C3C C16C 122.8(8) . .
C4C C3C C1C 119.3(7) . .
C16C C3C C1C 117.8(9) . .
C3A C4A C9A 119.6(5) . .
C3A C4A C5A 121.9(5) . .
C9A C4A C5A 118.5(5) . .
C3B C4B C9B 118.9(6) . .
C3B C4B C5B 122.2(6) . .
C9B C4B C5B 118.9(6) . .
C3C C4C C5C 123.5(8) . .
C3C C4C C16C 119.7(8) . 2_567
C5C C4C C16C 116.8(9) . 2_567
N3D C4D H4DA 109.5 . .
N3D C4D H4DB 108.7 . .
H4DA C4D H4DB 109.3 . .
N3D C4D H4DC 110.5 . .
H4DA C4D H4DC 109.3 . .
H4DB C4D H4DC 109.4 . .
N3F C4F H4FA 110.5 . .
N3F C4F H4FB 110.1 . .
H4FA C4F H4FB 109.2 . .
N3F C4F H4FC 108.6 . .
H4FA C4F H4FC 109.2 . .
H4FB C4F H4FC 109.2 . .
N3G C4G H4GA 113.9 . .
N3G C4G H4GB 112.3 . .
H4GA C4G H4GB 107.5 . .
N3G C4G H4GC 106.0 . .
H4GA C4G H4GC 108.1 . .
H4GB C4G H4GC 108.9 . .
N3Z C4Z H4ZA 110.3 . .
N3Z C4Z H4ZB 108.4 . .
H4ZA C4Z H4ZB 109.2 . .
N3Z C4Z H4ZC 110.9 . .
H4ZA C4Z H4ZC 109.1 . .
H4ZB C4Z H4ZC 109.0 . .
C6A C5A C4A 119.4(6) . .
C6A C5A H5A 120.3 . .
C4A C5A H5A 120.3 . .
C6B C5B C4B 120.8(7) . .
C6B C5B H5B 119.6 . .
C4B C5B H5B 119.6 . .
C6C C5C C4C 122.7(8) . .
C6C C5C H5C 118.6 . .
C4C C5C H5C 118.6 . .
N3D C5D H5DA 110.2 . .
N3D C5D H5DB 109.5 . .
H5DA C5D H5DB 109.2 . .
N3D C5D H5DC 109.3 . .
H5DA C5D H5DC 109.3 . .
H5DB C5D H5DC 109.4 . .
N3F C5F H5FA 109.8 . .
N3F C5F H5FB 109.6 . .
H5FA C5F H5FB 109.4 . .
N3F C5F H5FC 109.5 . .
H5FA C5F H5FC 109.3 . .
H5FB C5F H5FC 109.4 . .
N3G C5G H5GA 109.8 . .
N3G C5G H5GB 105.9 . .
H5GA C5G H5GB 108.8 . .
N3G C5G H5GC 114.7 . .
H5GA C5G H5GC 108.7 . .
H5GB C5G H5GC 108.7 . .
N3Z C5Z H5ZA 116.1 . .
N3Z C5Z H5ZB 118.3 . .
H5ZA C5Z H5ZB 104.2 . .
N3Z C5Z H5ZC 106.2 . .
H5ZA C5Z H5ZC 105.6 . .
H5ZB C5Z H5ZC 105.3 . .
C5A C6A C7AA 121.6(7) . .
C5A C6A H6A 119.2 . .
C7AA C6A H6A 119.2 . .
C5B C6B C7B 120.4(7) . .
C5B C6B H6B 119.8 . .
C7B C6B H6B 119.8 . .
C5C C6C C14C 119.1(9) . 2_567
C5C C6C H6C 120.4 . .
C14C C6C H6C 120.4 2_567 .
C8B C7B C6B 120.9(8) . .
C8B C7B H7B 119.6 . .
C6B C7B H7B 119.6 . .
C8C C7C C13C 121.0(6) . 2_566
C8C C7C H7C 119.5 . .
C13C C7C H7C 119.5 2_566 .
C8A C7AA C6A 120.4(6) . .
C8A C7AA H7AA 119.8 . .
C6A C7AA H7AA 119.8 . .
C7AA C8A C9A 120.9(6) . .
C7AA C8A H8A 119.6 . .
C9A C8A H8A 119.6 . .
C7B C8B C9B 120.6(7) . .
C7B C8B H8B 119.7 . .
C9B C8B H8B 119.7 . .
C7C C8C C9C 120.9(6) . .
C7C C8C H8C 119.5 . .
C9C C8C H8C 119.5 . .
C10A C9A C4A 119.5(5) . .
C10A C9A C8A 121.4(6) . .
C4A C9A C8A 119.1(6) . .
C10B C9B C4B 119.5(6) . .
C10B C9B C8B 122.2(6) . .
C4B C9B C8B 118.3(6) . .
C10C C9C C8C 123.2(5) . .
C10C C9C C11C 119.4(6) . 2_566
C8C C9C C11C 117.4(6) . 2_566
C9A C10A C11A 121.4(5) . .
C9A C10A C2A 119.0(6) . .
C11A C10A C2A 119.7(6) . .
C11B C10B C9B 121.6(6) . .
C11B C10B C2B 118.9(6) . 2_656
C9B C10B C2B 119.4(6) . 2_656
C11C C10C C9C 121.6(5) . .
C11C C10C C2C 119.9(6) . .
C9C C10C C2C 118.4(5) . .
C10A C11A C12A 121.9(6) . .
C10A C11A C16A 119.0(5) . .
C12A C11A C16A 119.1(6) . .
C10B C11B C16B 119.0(6) . .
C10B C11B C12B 122.5(6) . .
C16B C11B C12B 118.5(6) . .
C10C C11C C12C 121.8(5) . .
C10C C11C C9C 119.0(6) . 2_566
C12C C11C C9C 119.3(6) . 2_566
C13A C12A C11A 120.7(8) . .
C13A C12A H12A 119.7 . .
C11A C12A H12A 119.7 . .
C13B C12B C11B 120.7(6) . .
C13B C12B H12B 119.7 . .
C11B C12B H12B 119.7 . .
C13C C12C C11C 121.0(6) . .
C13C C12C H12C 119.5 . .
C11C C12C H12C 119.5 . .
C12A C13A C14A 120.8(7) . .
C12A C13A H13A 119.6 . .
C14A C13A H13A 119.6 . .
C12B C13B C14B 120.9(6) . .
C12B C13B H13B 119.6 . .
C14B C13B H13B 119.6 . .
C12C C13C C7C 120.4(7) . 2_566
C12C C13C H13C 119.8 . .
C7C C13C H13C 119.8 2_566 .
C15A C14A C13A 120.2(7) . .
C15A C14A H14A 119.9 . .
C13A C14A H14A 119.9 . .
C15B C14B C13B 119.6(7) . .
C15B C14B H14B 120.2 . .
C13B C14B H14B 120.2 . .
C15C C14C C6C 120.4(11) . 2_567
C15C C14C H14C 119.8 . .
C6C C14C H14C 119.8 2_567 .
C14A C15A C16A 120.8(7) . .
C14A C15A H15A 119.6 . .
C16A C15A H15A 119.6 . .
C14B C15B C16B 121.6(6) . .
C14B C15B H15B 119.2 . .
C16B C15B H15B 119.2 . .
C14C C15C C16C 122.3(9) . .
C14C C15C H15C 118.8 . .
C16C C15C H15C 118.8 . .
C3A C16A C15A 121.7(6) . .
C3A C16A C11A 119.9(5) . .
C15A C16A C11A 118.4(6) . .
C3B C16B C15B 122.4(6) . .
C3B C16B C11B 118.8(6) . .
C15B C16B C11B 118.8(6) . .
C15C C16C C3C 123.9(8) . .
C15C C16C C4C 118.6(8) . 2_567
C3C C16C C4C 117.5(9) . 2_567
O1J C068 N2J 124.7(7) . .
O1J C068 H068 117.6 . .
N2J C068 H068 117.6 . .
N2J C081 H08A 109.4 . .
N2J C081 H08B 109.3 . .
H08A C081 H08B 109.4 . .
N2J C081 H08C 109.8 . .
H08A C081 H08C 109.5 . .
H08B C081 H08C 109.5 . .
N2J C084 H08D 110.1 . .
N2J C084 H08E 109.0 . .
H08D C084 H08E 109.5 . .
N2J C084 H08F 109.3 . .
H08D C084 H08F 109.4 . .
H08E C084 H08F 109.5 . .
O3N N1N O2N 121.9(11) . .
O3N N1N O1N 122.1(12) . .
O2N N1N O1N 116.0(7) . .
O3N N1N Yb1 167.9(7) . .
O2N N1N Yb1 58.3(4) . .
O1N N1N Yb1 58.7(4) . .
C068 N2J C081 121.1(8) . .
C068 N2J C084 122.6(8) . .
C081 N2J C084 116.0(8) . .
O6N N2N O5N 125.2(8) . .
O6N N2N O4N 121.3(8) . .
O5N N2N O4N 113.5(6) . .
O6N N2N Yb2 174.1(6) . .
O5N N2N Yb2 57.1(4) . .
O4N N2N Yb2 56.9(4) . .
C2D N3D C4D 129.6(11) . .
C2D N3D C5D 112.2(10) . .
C4D N3D C5D 118.3(12) . .
C2F N3F C5F 120.8(10) . .
C2F N3F C4F 118.1(10) . .
C5F N3F C4F 121.1(9) . .
C2G N3G C4G 121.4(11) . .
C2G N3G C5G 124.1(12) . .
C4G N3G C5G 111.8(12) . .
O9NB N3NB O7NB 125(2) . .
O9NB N3NB O8NB 119(2) . .
O7NB N3NB O8NB 115.7(18) . .
O9NB N3NB Yb3 171.7(19) . .
O7NB N3NB Yb3 56.5(11) . .
O8NB N3NB Yb3 59.8(9) . .
C2Z N3Z C5Z 128.7(10) . .
C2Z N3Z C4Z 119.8(9) . .
C5Z N3Z C4Z 111.1(9) . .
C1A O1A Yb2 143.2(4) . .
C1B O1B Yb1 94.1(4) . .
C1C O1C Yb2 91.2(5) . .
C2D O1D Yb1 136.1(7) . .
C2F O1F Yb2 125.8(6) . .
C2G O1G Yb3 143.0(8) . .
C068 O1J Yb2 133.1(5) . .
N1N O1N Yb1 94.7(6) . .
C1 O1XB Yb3 133.1(15) . .
C2Z O1Z Yb1 145.1(7) . .
C1A O2A Yb1 154.3(4) . .
C1B O2B Yb1 89.7(4) . .
C1C O2C Yb2 93.0(5) . .
N1N O2N Yb1 96.0(5) . .
C2A O3A Yb3 141.4(5) . .
C2B O3B Yb3 94.0(4) . .
C2C O3C Yb2 149.2(5) . .
C2A O4A Yb3 152.5(6) . 2_657
C2B O4B Yb3 90.1(4) . .
C2C O4C Yb1 146.1(4) . .
N2N O4N Yb2 96.5(4) . .
N2N O5N Yb2 96.7(4) . .
N3NB O7NB Yb3 97.3(14) . .
N3NB O8NB Yb3 93.1(11) . .
O1XB C1 N4 123(2) . .
O1XB C1 H1 118.3 . .
N4 C1 H1 118.3 . .
N4 C0AA H0AA 109.5 . .
N4 C0AA H0AB 109.5 . .
H0AA C0AA H0AB 109.5 . .
N4 C0AA H0AC 109.5 . .
H0AA C0AA H0AC 109.5 . .
H0AB C0AA H0AC 109.5 . .
C1 N4 C1AA 121.5(19) . .
C1 N4 C0AA 120(2) . .
C1AA N4 C0AA 118.4(18) . .
N4 C1AA H1AA 109.5 . .
N4 C1AA H1AB 109.5 . .
H1AA C1AA H1AB 109.5 . .
N4 C1AA H1AC 109.5 . .
H1AA C1AA H1AC 109.5 . .
H1AB C1AA H1AC 109.5 . .
C2 N1 C3 121.0(14) . .
C2 N1 C5 119.5(14) . .
C3 N1 C5 119.2(13) . .
O1XA C2 N1 125.8(14) . .
O1XA C2 H2 117.1 . .
N1 C2 H2 117.1 . .
N1 C3 H3A 109.5 . .
N1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
N1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N1 C5 H5D 109.5 . .
N1 C5 H5E 109.5 . .
H5D C5 H5E 109.5 . .
N1 C5 H5F 109.5 . .
H5D C5 H5F 109.5 . .
H5E C5 H5F 109.5 . .
C2 O1XA Yb3 131.0(9) . .
O9NA N3NA O7NA 121.6(15) . .
O9NA N3NA O8NA 121.3(14) . .
O7NA N3NA O8NA 116.4(12) . .
O9NA N3NA Yb3 167.6(14) . .
O7NA N3NA Yb3 59.6(7) . .
O8NA N3NA Yb3 57.0(6) . .
N3NA O8NA Yb3 95.2(8) . .
N3NA O7NA Yb3 93.6(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O4C 2.209(4) .
Yb1 O1Z 2.215(6) .
Yb1 O2A 2.235(4) .
Yb1 O1D 2.254(5) .
Yb1 O1B 2.325(5) .
Yb1 O2N 2.410(6) .
Yb1 O1N 2.418(6) .
Yb1 O2B 2.439(5) .
Yb1 C1B 2.733(6) .
Yb1 N1N 2.818(7) .
Yb2 O1A 2.225(4) .
Yb2 O1F 2.267(6) .
Yb2 O3C 2.267(5) .
Yb2 O1J 2.311(5) .
Yb2 O2C 2.376(6) .
Yb2 O1C 2.391(6) .
Yb2 O4N 2.403(5) .
Yb2 O5N 2.408(5) .
Yb2 C1C 2.739(9) .
Yb2 N2N 2.850(7) .
Yb3 O4A 2.223(5) 2_657
Yb3 O3A 2.231(5) .
Yb3 O1XA 2.271(9) .
Yb3 O1G 2.272(7) .
Yb3 O3B 2.316(5) .
Yb3 O1XB 2.322(14) .
Yb3 O8NA 2.345(10) .
Yb3 O7NB 2.386(17) .
Yb3 O4B 2.388(6) .
Yb3 O7NA 2.407(11) .
Yb3 O8NB 2.457(13) .
Yb3 C2B 2.699(7) .
C1A O1A 1.259(7) .
C1A O2A 1.260(7) .
C1A C3A 1.508(7) .
C1B O2B 1.247(8) .
C1B O1B 1.279(8) .
C1B C3B 1.497(8) .
C1C O2C 1.244(9) .
C1C O1C 1.286(11) .
C1C C3C 1.511(12) .
C2A O3A 1.250(8) .
C2A O4A 1.266(9) .
C2A C10A 1.517(8) .
C2B O3B 1.233(9) .
C2B O4B 1.255(8) .
C2B C10B 1.504(9) 2_656
C2C O4C 1.245(8) .
C2C O3C 1.253(8) .
C2C C10C 1.512(8) .
C2D O1D 1.156(13) .
C2D N3D 1.375(13) .
C2D H2D 0.9300 .
C2F N3F 1.321(10) .
C2F O1F 1.348(14) .
C2F H2F 0.9300 .
C2G O1G 1.203(13) .
C2G N3G 1.307(17) .
C2G H2G 0.9300 .
C2Z O1Z 1.233(11) .
C2Z N3Z 1.316(13) .
C2Z H2Z 0.9300 .
C3A C16A 1.386(8) .
C3A C4A 1.405(8) .
C3B C4B 1.402(9) .
C3B C16B 1.406(9) .
C3C C4C 1.409(15) .
C3C C16C 1.432(12) .
C4A C9A 1.431(7) .
C4A C5A 1.433(8) .
C4B C9B 1.416(9) .
C4B C5B 1.438(9) .
C4C C5C 1.449(12) .
C4C C16C 1.456(12) 2_567
C4D N3D 1.376(13) .
C4D H4DA 0.9611 .
C4D H4DB 0.9614 .
C4D H4DC 0.9612 .
C4F N3F 1.488(16) .
C4F H4FA 0.9629 .
C4F H4FB 0.9624 .
C4F H4FC 0.9624 .
C4G N3G 1.418(17) .
C4G H4GA 0.9731 .
C4G H4GB 0.9705 .
C4G H4GC 0.9751 .
C4Z N3Z 1.507(15) .
C4Z H4ZA 0.9636 .
C4Z H4ZB 0.9643 .
C4Z H4ZC 0.9636 .
C5A C6A 1.366(9) .
C5A H5A 0.9300 .
C5B C6B 1.359(11) .
C5B H5B 0.9300 .
C5C C6C 1.376(15) .
C5C H5C 0.9300 .
C5D N3D 1.440(14) .
C5D H5DA 0.9614 .
C5D H5DB 0.9614 .
C5D H5DC 0.9628 .
C5F N3F 1.456(15) .
C5F H5FA 0.9612 .
C5F H5FB 0.9621 .
C5F H5FC 0.9615 .
C5G N3G 1.481(16) .
C5G H5GA 0.9665 .
C5G H5GB 0.9682 .
C5G H5GC 0.9672 .
C5Z N3Z 1.420(13) .
C5Z H5ZA 1.0006 .
C5Z H5ZB 1.0280 .
C5Z H5ZC 0.9915 .
C6A C7AA 1.422(11) .
C6A H6A 0.9300 .
C6B C7B 1.397(11) .
C6B H6B 0.9300 .
C6C C14C 1.438(13) 2_567
C6C H6C 0.9300 .
C7B C8B 1.373(10) .
C7B H7B 0.9300 .
C7C C8C 1.372(10) .
C7C C13C 1.414(9) 2_566
C7C H7C 0.9300 .
C7AA C8A 1.331(11) .
C7AA H7AA 0.9300 .
C8A C9A 1.433(9) .
C8A H8A 0.9300 .
C8B C9B 1.431(9) .
C8B H8B 0.9300 .
C8C C9C 1.434(9) .
C8C H8C 0.9300 .
C9A C10A 1.389(9) .
C9B C10B 1.408(9) .
C9C C10C 1.419(9) .
C9C C11C 1.445(8) 2_566
C10A C11A 1.398(9) .
C10B C11B 1.408(9) .
C10B C2B 1.504(9) 2_656
C10C C11C 1.410(9) .
C11A C12A 1.416(9) .
C11A C16A 1.440(8) .
C11B C16B 1.427(8) .
C11B C12B 1.434(9) .
C11C C12C 1.432(9) .
C11C C9C 1.445(8) 2_566
C12A C13A 1.360(13) .
C12A H12A 0.9300 .
C12B C13B 1.374(9) .
C12B H12B 0.9300 .
C12C C13C 1.353(10) .
C12C H12C 0.9300 .
C13A C14A 1.429(14) .
C13A H13A 0.9300 .
C13B C14B 1.416(10) .
C13B H13B 0.9300 .
C13C C7C 1.414(9) 2_566
C13C H13C 0.9300 .
C14A C15A 1.361(10) .
C14A H14A 0.9300 .
C14B C15B 1.369(10) .
C14B H14B 0.9300 .
C14C C15C 1.358(13) .
C14C C6C 1.438(13) 2_567
C14C H14C 0.9300 .
C15A C16A 1.430(9) .
C15A H15A 0.9300 .
C15B C16B 1.426(9) .
C15B H15B 0.9300 .
C15C C16C 1.432(15) .
C15C H15C 0.9300 .
C16C C4C 1.456(12) 2_567
C068 O1J 1.258(9) .
C068 N2J 1.310(10) .
C068 H068 0.9300 .
C081 N2J 1.449(12) .
C081 H08A 0.9606 .
C081 H08B 0.9606 .
C081 H08C 0.9599 .
C084 N2J 1.485(12) .
C084 H08D 0.9602 .
C084 H08E 0.9602 .
C084 H08F 0.9601 .
N1N O3N 1.228(10) .
N1N O2N 1.231(12) .
N1N O1N 1.262(11) .
N2N O6N 1.197(9) .
N2N O5N 1.269(9) .
N2N O4N 1.286(8) .
N3NB O9NB 1.23(2) .
N3NB O7NB 1.26(3) .
N3NB O8NB 1.29(3) .
O1XB C1 1.25(3) .
O4A Yb3 2.223(5) 2_657
C1 N4 1.32(3) .
C1 H1 0.9300 .
C0AA N4 1.49(3) .
C0AA H0AA 0.9600 .
C0AA H0AB 0.9600 .
C0AA H0AC 0.9600 .
N4 C1AA 1.49(3) .
C1AA H1AA 0.9600 .
C1AA H1AB 0.9600 .
C1AA H1AC 0.9600 .
N1 C2 1.280(16) .
N1 C3 1.40(2) .
N1 C5 1.45(2) .
C2 O1XA 1.249(17) .
C2 H2 0.9300 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C5 H5D 0.9600 .
C5 H5E 0.9600 .
C5 H5F 0.9600 .
N3NA O9NA 1.205(16) .
N3NA O7NA 1.255(18) .
N3NA O8NA 1.302(18) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1A C1A C3A C16A -104.1(7) . .
O2A C1A C3A C16A 77.1(7) . .
O1A C1A C3A C4A 76.3(7) . .
O2A C1A C3A C4A -102.6(7) . .
O2B C1B C3B C4B -105.3(8) . .
O1B C1B C3B C4B 76.7(8) . .
O2B C1B C3B C16B 77.4(8) . .
O1B C1B C3B C16B -100.6(8) . .
O2C C1C C3C C4C -66.7(11) . .
O1C C1C C3C C4C 117.4(10) . .
O2C C1C C3C C16C 110.9(10) . .
O1C C1C C3C C16C -64.9(11) . .
C16A C3A C4A C9A -1.2(8) . .
C1A C3A C4A C9A 178.4(5) . .
C16A C3A C4A C5A 179.0(6) . .
C1A C3A C4A C5A -1.4(8) . .
C16B C3B C4B C9B 2.1(10) . .
C1B C3B C4B C9B -175.0(6) . .
C16B C3B C4B C5B -177.0(6) . .
C1B C3B C4B C5B 5.8(10) . .
C16C C3C C4C C5C 178.5(8) . .
C1C C3C C4C C5C -4.0(12) . .
C16C C3C C4C C16C 1.1(13) . 2_567
C1C C3C C4C C16C 178.6(7) . 2_567
C3A C4A C5A C6A 179.8(6) . .
C9A C4A C5A C6A 0.0(9) . .
C3B C4B C5B C6B 177.5(7) . .
C9B C4B C5B C6B -1.6(10) . .
C3C C4C C5C C6C -178.2(9) . .
C16C C4C C5C C6C -0.7(13) 2_567 .
C4A C5A C6A C7AA -1.1(10) . .
C4B C5B C6B C7B 2.4(11) . .
C4C C5C C6C C14C 0.8(15) . 2_567
C5B C6B C7B C8B -1.2(13) . .
C5A C6A C7AA C8A 1.4(12) . .
C6A C7AA C8A C9A -0.6(11) . .
C6B C7B C8B C9B -0.8(13) . .
C13C C7C C8C C9C -2.3(11) 2_566 .
C3A C4A C9A C10A -0.7(8) . .
C5A C4A C9A C10A 179.1(5) . .
C3A C4A C9A C8A -179.0(5) . .
C5A C4A C9A C8A 0.8(8) . .
C7AA C8A C9A C10A -178.7(7) . .
C7AA C8A C9A C4A -0.5(9) . .
C3B C4B C9B C10B -1.1(10) . .
C5B C4B C9B C10B 178.1(6) . .
C3B C4B C9B C8B -179.5(6) . .
C5B C4B C9B C8B -0.4(10) . .
C7B C8B C9B C10B -176.8(7) . .
C7B C8B C9B C4B 1.6(11) . .
C7C C8C C9C C10C -176.1(6) . .
C7C C8C C9C C11C 2.5(10) . 2_566
C4A C9A C10A C11A 0.4(9) . .
C8A C9A C10A C11A 178.7(6) . .
C4A C9A C10A C2A -179.6(5) . .
C8A C9A C10A C2A -1.4(9) . .
O3A C2A C10A C9A 106.7(9) . .
O4A C2A C10A C9A -72.5(9) . .
O3A C2A C10A C11A -73.3(10) . .
O4A C2A C10A C11A 107.5(9) . .
C4B C9B C10B C11B -0.4(10) . .
C8B C9B C10B C11B 178.0(7) . .
C4B C9B C10B C2B -176.6(6) . 2_656
C8B C9B C10B C2B 1.8(10) . 2_656
C8C C9C C10C C11C 179.4(6) . .
C11C C9C C10C C11C 0.7(10) 2_566 .
C8C C9C C10C C2C 0.9(9) . .
C11C C9C C10C C2C -177.7(5) 2_566 .
O4C C2C C10C C11C 106.9(7) . .
O3C C2C C10C C11C -71.9(8) . .
O4C C2C C10C C9C -74.6(8) . .
O3C C2C C10C C9C 106.6(7) . .
C9A C10A C11A C12A -178.8(7) . .
C2A C10A C11A C12A 1.2(10) . .
C9A C10A C11A C16A 1.7(9) . .
C2A C10A C11A C16A -178.2(6) . .
C9B C10B C11B C16B 0.9(10) . .
C2B C10B C11B C16B 177.1(6) 2_656 .
C9B C10B C11B C12B 178.9(7) . .
C2B C10B C11B C12B -4.8(10) 2_656 .
C9C C10C C11C C12C 177.8(6) . .
C2C C10C C11C C12C -3.8(9) . .
C9C C10C C11C C9C -0.7(10) . 2_566
C2C C10C C11C C9C 177.7(5) . 2_566
C10A C11A C12A C13A -177.1(8) . .
C16A C11A C12A C13A 2.4(12) . .
C10B C11B C12B C13B -178.5(7) . .
C16B C11B C12B C13B -0.5(11) . .
C10C C11C C12C C13C -177.5(6) . .
C9C C11C C12C C13C 1.0(9) 2_566 .
C11A C12A C13A C14A -0.5(15) . .
C11B C12B C13B C14B 0.1(12) . .
C11C C12C C13C C7C -1.3(10) . 2_566
C12A C13A C14A C15A -0.9(15) . .
C12B C13B C14B C15B 0.0(12) . .
C13A C14A C15A C16A 0.3(14) . .
C13B C14B C15B C16B 0.3(11) . .
C6C C14C C15C C16C 0.7(17) 2_567 .
C4A C3A C16A C15A -176.8(6) . .
C1A C3A C16A C15A 3.5(9) . .
C4A C3A C16A C11A 3.4(9) . .
C1A C3A C16A C11A -176.2(5) . .
C14A C15A C16A C3A -178.1(7) . .
C14A C15A C16A C11A 1.6(11) . .
C10A C11A C16A C3A -3.7(9) . .
C12A C11A C16A C3A 176.9(7) . .
C10A C11A C16A C15A 176.6(6) . .
C12A C11A C16A C15A -2.9(10) . .
C4B C3B C16B C15B 179.7(6) . .
C1B C3B C16B C15B -3.1(10) . .
C4B C3B C16B C11B -1.6(10) . .
C1B C3B C16B C11B 175.6(6) . .
C14B C15B C16B C3B 178.0(7) . .
C14B C15B C16B C11B -0.7(10) . .
C10B C11B C16B C3B 0.1(10) . .
C12B C11B C16B C3B -178.1(6) . .
C10B C11B C16B C15B 178.9(6) . .
C12B C11B C16B C15B 0.7(10) . .
C14C C15C C16C C3C -179.2(9) . .
C14C C15C C16C C4C -0.8(15) . 2_567
C4C C3C C16C C15C 177.4(9) . .
C1C C3C C16C C15C -0.2(13) . .
C4C C3C C16C C4C -1.1(13) . 2_567
C1C C3C C16C C4C -178.6(7) . 2_567
O1J C068 N2J C081 -5.3(13) . .
O1J C068 N2J C084 -179.5(9) . .
O1D C2D N3D C4D 7.9(19) . .
O1D C2D N3D C5D -172.2(12) . .
O1F C2F N3F C5F -179.3(9) . .
O1F C2F N3F C4F 0.3(15) . .
O1G C2G N3G C4G 4(3) . .
O1G C2G N3G C5G 164.3(19) . .
O1Z C2Z N3Z C5Z 168.2(13) . .
O1Z C2Z N3Z C4Z -4.4(16) . .
O2A C1A O1A Yb2 -28.1(11) . .
C3A C1A O1A Yb2 153.1(5) . .
O2B C1B O1B Yb1 1.9(7) . .
C3B C1B O1B Yb1 179.9(5) . .
O2C C1C O1C Yb2 3.5(9) . .
C3C C1C O1C Yb2 179.2(8) . .
N3D C2D O1D Yb1 -166.2(7) . .
N3F C2F O1F Yb2 -177.0(7) . .
N3G C2G O1G Yb3 -155.7(14) . .
N2J C068 O1J Yb2 144.5(6) . .
O3N N1N O1N Yb1 -165.8(8) . .
O2N N1N O1N Yb1 11.6(8) . .
N3Z C2Z O1Z Yb1 -164.7(8) . .
O1A C1A O2A Yb1 -51.5(12) . .
C3A C1A O2A Yb1 127.2(8) . .
O1B C1B O2B Yb1 -1.8(7) . .
C3B C1B O2B Yb1 -179.7(6) . .
O1C C1C O2C Yb2 -3.5(9) . .
C3C C1C O2C Yb2 -179.3(7) . .
O3N N1N O2N Yb1 165.7(8) . .
O1N N1N O2N Yb1 -11.6(8) . .
O4A C2A O3A Yb3 9.2(16) . .
C10A C2A O3A Yb3 -170.0(6) . .
O4B C2B O3B Yb3 6.5(8) . .
C10B C2B O3B Yb3 -173.6(5) 2_656 .
O4C C2C O3C Yb2 68.6(12) . .
C10C C2C O3C Yb2 -112.8(8) . .
O3A C2A O4A Yb3 74.0(15) . 2_657
C10A C2A O4A Yb3 -106.8(10) . 2_657
O3B C2B O4B Yb3 -6.3(7) . .
C10B C2B O4B Yb3 173.9(5) 2_656 .
O3C C2C O4C Yb1 2.9(14) . .
C10C C2C O4C Yb1 -175.8(6) . .
O6N N2N O4N Yb2 173.4(8) . .
O5N N2N O4N Yb2 -7.8(7) . .
O6N N2N O5N Yb2 -173.4(8) . .
O4N N2N O5N Yb2 7.8(7) . .
O9NB N3NB O7NB Yb3 -170(2) . .
O8NB N3NB O7NB Yb3 9(2) . .
O9NB N3NB O8NB Yb3 170(2) . .
O7NB N3NB O8NB Yb3 -9(2) . .
Yb3 O1XB C1 N4 163.2(17) . .
O1XB C1 N4 C1AA -8(4) . .
O1XB C1 N4 C0AA -179(2) . .
C3 N1 C2 O1XA 167.7(19) . .
C5 N1 C2 O1XA -6(3) . .
N1 C2 O1XA Yb3 170.8(13) . .
O9NA N3NA O8NA Yb3 165.5(16) . .
O7NA N3NA O8NA Yb3 -5.2(16) . .
O9NA N3NA O7NA Yb3 -165.6(17) . .
O8NA N3NA O7NA Yb3 5.1(16) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.090 0.910 0.875 9 2 ' '
2 0.345 0.755 0.224 138 16 ' '
3 0.201 0.311 0.155 11 1 ' '
4 0.655 0.245 0.776 138 16 ' '
5 0.500 0.500 0.500 14 2 ' '
6 0.799 0.689 0.845 11 1 ' '
7 0.910 0.090 0.125 9 2 ' '
