#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/47/4504727.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_4504727
loop_
_publ_author_name
'Cunha-Silva, Luis'
'Westcott, Aleema'
'Whitford, Nina'
'Hardie, Michaele J.'
_publ_section_title
;
 Hydrogen-Bonded 3-D Network Structures of Lanthanide Aquo Ions and
 4,4‘-Bipyridine with Carbaborane Anions
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              726
_journal_paper_doi               10.1021/cg050504e
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C95 H189 Cl12 N19 O56.5 Yb4'
_chemical_formula_weight         3619.21
_chemical_name_systematic
; 
  octaaquoytterbium(III) chloride hydrate 4,4-bipyridine complex
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.00
_cell_angle_beta                 93.23
_cell_angle_gamma                93.91
_cell_formula_units_Z            2
_cell_length_a                   14.1542(1)
_cell_length_b                   14.8380(1)
_cell_length_c                   37.0101(3)
_cell_measurement_temperature    150(2)
_cell_volume                     7680.54(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  CCD
_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  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            106323
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    2.707
_exptl_absorpt_correction_T_max  0.7371
_exptl_absorpt_correction_T_min  0.4687
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3656
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.634
_refine_diff_density_min         -2.462
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1734
_refine_ls_number_reflns         34265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0864P)²+30.2621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1567
_reflns_number_gt                27238
_reflns_number_total             34265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050504esi20051209_114101.cif
_cod_data_source_block           c:
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multiscan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        7680.57(10)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C95 H189 Cl12 N19 O56.50 Yb4'
_cod_database_code               4504727
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb -0.011778(17) -0.831901(15) 0.128417(7) 0.02447(7) Uani 1 1 d . . .
Yb2 Yb 0.475330(17) 0.093665(16) 0.130561(7) 0.02537(7) Uani 1 1 d . . .
Yb3 Yb 0.372191(17) 0.402703(15) 0.368608(7) 0.02435(7) Uani 1 1 d . . .
Yb4 Yb 0.853820(18) 0.393466(15) 0.381765(7) 0.02601(7) Uani 1 1 d . . .
Cl1 Cl -0.25642(13) -0.95437(14) 0.20973(7) 0.0576(5) Uani 1 1 d . . .
Cl2 Cl 0.06633(12) -0.93196(13) 0.24114(5) 0.0444(4) Uani 1 1 d . . .
Cl3 Cl 0.0298(3) -0.7500(3) 0.00072(10) 0.0424(8) Uani 0.50 1 d P A 1
Cl4 Cl 0.1908(2) -0.7870(3) 0.01986(10) 0.0449(8) Uani 0.50 1 d P B 2
Cl5 Cl 0.4051(2) 0.2050(2) 0.00944(9) 0.0347(8) Uani 0.50 1 d P C 1
Cl6 Cl 0.71882(12) 0.18725(12) 0.05372(5) 0.0425(4) Uani 1 1 d . . .
Cl7 Cl 0.26890(11) 0.23804(11) 0.20905(5) 0.0400(4) Uani 1 1 d . . .
Cl8 Cl 0.46702(12) -0.01209(11) 0.25303(4) 0.0379(3) Uani 1 1 d . . .
Cl9 Cl 0.3636(3) 0.1716(3) 0.27927(13) 0.0631(11) Uani 0.50 1 d P . .
Cl10 Cl 0.2615(3) -0.0015(3) 0.21690(13) 0.0638(11) Uani 0.50 1 d P . .
Cl11 Cl 0.73203(11) 0.47140(11) 0.26366(4) 0.0370(3) Uani 1 1 d . . .
Cl12 Cl 1.06871(10) 0.46195(10) 0.30067(4) 0.0333(3) Uani 1 1 d . . .
Cl13 Cl 0.14995(17) 0.30396(18) 0.44398(8) 0.0748(7) Uani 1 1 d . . .
Cl14 Cl 0.8912(3) 0.2850(3) 0.49980(10) 0.0496(9) Uani 0.50 1 d P D 2
Cl15 Cl 0.60571(12) 0.52908(14) 0.45595(5) 0.0475(4) Uani 1 1 d . . .
O1 O -0.0684(3) -0.8956(3) 0.17787(13) 0.0414(11) Uani 1 1 d . . .
O2 O 0.1090(3) -0.9169(3) 0.14994(12) 0.0392(11) Uani 1 1 d . . .
O3 O -0.1569(3) -0.9143(3) 0.10890(12) 0.0365(10) Uani 1 1 d . . .
O4 O 0.0242(3) -0.9404(3) 0.08239(11) 0.0310(9) Uani 1 1 d . . .
O5 O 0.0695(3) -0.7358(3) 0.17538(12) 0.0331(9) Uani 1 1 d . . .
O6 O -0.1217(3) -0.7318(3) 0.14917(12) 0.0325(9) Uani 1 1 d . . .
O7 O 0.1213(3) -0.7644(3) 0.10453(12) 0.0342(10) Uani 1 1 d . . .
O8 O -0.0688(3) -0.7588(3) 0.07965(11) 0.0324(9) Uani 1 1 d . . .
O9 O 0.5373(3) 0.0080(3) 0.17455(12) 0.0311(9) Uani 1 1 d . . .
O10 O 0.3455(3) 0.0231(3) 0.15330(12) 0.0323(9) Uani 1 1 d . . .
O11 O 0.5790(3) -0.0069(3) 0.10376(12) 0.0345(10) Uani 1 1 d . . .
O12 O 0.3876(3) 0.0048(3) 0.08253(12) 0.0329(9) Uani 1 1 d . . .
O13 O 0.4651(3) 0.1949(3) 0.18319(12) 0.0357(10) Uani 1 1 d . . .
O14 O 0.6259(3) 0.1700(3) 0.14705(12) 0.0345(10) Uani 1 1 d . . .
O15 O 0.3481(3) 0.1804(3) 0.11825(12) 0.0324(9) Uani 1 1 d . . .
O16 O 0.5160(3) 0.1725(3) 0.08322(12) 0.0368(10) Uani 1 1 d . . .
O17 O 0.3506(3) 0.3222(3) 0.41858(13) 0.0393(11) Uani 1 1 d . . .
O18 O 0.2668(3) 0.2783(3) 0.34979(12) 0.0323(9) Uani 1 1 d . . .
O19 O 0.5265(3) 0.3662(3) 0.39182(11) 0.0298(9) Uani 1 1 d . . .
O20 O 0.4420(3) 0.3213(3) 0.32157(12) 0.0328(9) Uani 1 1 d . . .
O21 O 0.2292(3) 0.4539(3) 0.38899(12) 0.0330(9) Uani 1 1 d . . .
O22 O 0.4099(3) 0.5203(3) 0.41598(12) 0.0343(10) Uani 1 1 d . . .
O23 O 0.2865(3) 0.4488(3) 0.31970(12) 0.0330(9) Uani 1 1 d . . .
O24 O 0.4743(3) 0.5114(3) 0.34757(12) 0.0318(9) Uani 1 1 d . . .
O25 O 0.7482(3) 0.2901(3) 0.40259(12) 0.0333(9) Uani 1 1 d . . .
O26 O 0.7970(3) 0.2830(3) 0.33295(12) 0.0337(10) Uani 1 1 d . . .
O27 O 0.9852(3) 0.3290(3) 0.35725(13) 0.0364(10) Uani 1 1 d . . .
O28 O 0.8732(3) 0.4787(3) 0.33319(11) 0.0310(9) Uani 1 1 d . . .
O29 O 0.9730(3) 0.5080(3) 0.39872(12) 0.0341(10) Uani 1 1 d . . .
O30 O 0.8045(3) 0.4743(3) 0.43419(12) 0.0383(10) Uani 1 1 d . . .
O31 O 0.7069(3) 0.4424(3) 0.36399(11) 0.0291(9) Uani 1 1 d . . .
O32 O 0.9420(3) 0.3396(3) 0.42855(13) 0.0382(10) Uani 1 1 d . . .
O33 O -0.2606(9) -1.0252(8) 0.0190(4) 0.064(3) Uani 0.50 1 d P . .
O34 O -0.0670(5) -1.0368(4) 0.02266(15) 0.0631(16) Uani 1 1 d . . .
O35 O -0.0200(7) -0.7488(7) 0.0113(3) 0.049(3) Uani 0.50 1 d P E 2
O36 O 0.2059(6) -0.8110(7) 0.0421(3) 0.041(2) Uani 0.50 1 d P F 1
O37 O -0.0593(4) -0.5675(4) 0.00993(17) 0.0603(15) Uani 1 1 d . . .
O38 O -0.1777(4) -0.6931(4) 0.22087(14) 0.0535(14) Uani 1 1 d . . .
O39 O 0.0017(4) -0.6013(3) 0.21903(13) 0.0458(12) Uani 1 1 d . . .
O40 O 0.1845(4) -0.1525(4) 0.02194(15) 0.0584(15) Uani 1 1 d . . .
O41 O 0.4917(9) 0.0560(9) -0.0261(3) 0.063(3) Uiso 0.50 1 d P G 2
O42 O 0.5280(7) 0.1189(6) -0.0235(3) 0.038(2) Uiso 0.50 1 d P H 1
O43 O 0.4115(7) 0.2261(7) 0.0261(3) 0.043(3) Uani 0.50 1 d P I 2
O44 O 0.6631(13) -0.0172(10) 0.0376(5) 0.100(5) Uani 0.50 1 d P . .
O45 O 0.2005(3) 0.0202(4) 0.05938(14) 0.0465(12) Uani 1 1 d . . .
O46 O 0.5904(3) 0.1696(3) 0.24174(13) 0.0390(11) Uani 1 1 d . . .
O47 O 0.3356(3) 0.4356(3) 0.25029(12) 0.0393(10) Uani 1 1 d . . .
O48 O 0.1312(4) 0.2571(3) 0.29199(15) 0.0559(14) Uani 1 1 d . . .
O49 O 0.5183(3) 0.5095(3) 0.27388(13) 0.0388(10) Uani 1 1 d . . .
O50 O 0.8755(5) 0.1837(5) 0.27115(16) 0.072(2) Uani 1 1 d . . .
O51 O 0.6248(3) 0.3093(3) 0.29777(12) 0.0354(10) Uani 1 1 d . . .
O52 O 0.1042(6) 0.5213(6) 0.4590(2) 0.034(2) Uani 0.50 1 d P J 2
O53 O 0.0762(6) 0.5839(7) 0.4827(2) 0.038(2) Uani 0.50 1 d P K 1
O54 O 0.3024(4) 0.5410(4) 0.47451(15) 0.0551(14) Uani 1 1 d . . .
O55 O 0.4683(5) 0.3236(4) 0.47960(17) 0.0723(19) Uani 1 1 d . . .
O56 O 0.6711(3) 0.2664(3) 0.47767(16) 0.0506(14) Uani 1 1 d . . .
O57 O 0.3445(12) 0.1471(11) 0.5040(4) 0.093(5) Uiso 0.50 1 d P . 1
O58 O 0.2176(16) 0.1201(15) 0.4972(6) 0.135(7) Uiso 0.50 1 d P L 2
O59 O 0.1364(11) 0.0185(10) 0.4987(4) 0.082(4) Uiso 0.50 1 d P M 1
O60 O 0.6510(11) -0.0455(11) 0.5002(4) 0.088(4) Uiso 0.50 1 d P . .
O61 O 0.9154(8) 0.5990(7) 0.4856(3) 0.049(2) Uiso 0.50 1 d P N 1
O62 O 0.8805(11) 0.6278(10) 0.4755(4) 0.077(4) Uiso 0.50 1 d P O 2
O63 O 1.4801(3) 0.6613(3) 0.24284(14) 0.0454(12) Uani 1 1 d . . .
O64 O 1.6012(4) 0.8170(4) 0.25517(17) 0.0570(14) Uani 1 1 d . . .
N1 N -0.1345(4) -1.5608(3) 0.13214(15) 0.0329(11) Uani 1 1 d . . .
N2 N -0.1702(4) -1.0955(4) 0.11098(17) 0.0402(13) Uani 1 1 d . . .
N3 N 0.1173(4) -0.5816(4) 0.11091(16) 0.0373(12) Uani 1 1 d . . .
N4 N 0.0950(4) -0.1019(3) 0.13099(15) 0.0334(11) Uani 1 1 d . . .
N5 N 0.3610(4) -0.6370(3) 0.12005(15) 0.0343(12) Uani 1 1 d . . .
N6 N 0.3429(4) -0.1568(3) 0.13369(15) 0.0322(11) Uani 1 1 d . . .
N7 N 0.2182(4) -0.3648(3) 0.38909(15) 0.0339(12) Uani 1 1 d . . .
N8 N 0.2564(4) 0.1048(3) 0.36740(17) 0.0392(13) Uani 1 1 d . . .
N9 N 0.7102(4) -0.3753(3) 0.36659(16) 0.0352(12) Uani 1 1 d . . .
N10 N 0.7496(4) 0.1070(3) 0.37983(17) 0.0379(13) Uani 1 1 d . . .
N11 N 0.9733(4) -0.3190(3) 0.38267(14) 0.0308(11) Uani 1 1 d . . .
N12 N 1.0065(4) 0.1520(3) 0.36496(16) 0.0356(12) Uani 1 1 d . . .
N13 N 0.6245(4) 0.3534(3) 0.14636(16) 0.0354(12) Uani 1 1 d . . .
N14 N 0.5937(4) 0.8183(4) 0.12217(17) 0.0388(13) Uani 1 1 d . . .
N15 N 0.4709(4) 0.6974(3) 0.36644(15) 0.0338(12) Uani 1 1 d . . .
N16 N 0.5161(4) 1.1807(3) 0.38772(16) 0.0358(12) Uani 1 1 d . . .
N17 N 1.2883(4) 0.7029(4) 0.25114(17) 0.0426(14) Uani 1 1 d . . .
N18 N 0.7978(4) 0.7898(4) 0.24848(17) 0.0446(14) Uani 1 1 d . . .
N19 N 0.7445(4) 0.4570(4) 0.00593(16) 0.0431(14) Uani 1 1 d . . .
C1 C -0.1530(5) -1.4994(4) 0.16016(18) 0.0358(14) Uani 1 1 d . . .
H1 H -0.1610 -1.5193 0.1833 0.043 Uiso 1 1 calc R . .
C2 C -0.1236(4) -1.5311(4) 0.09948(18) 0.0328(13) Uani 1 1 d . . .
H2 H -0.1100 -1.5737 0.0795 0.039 Uiso 1 1 calc R . .
C3 C -0.1312(4) -1.4418(4) 0.09398(17) 0.0302(13) Uani 1 1 d . . .
H4 H -0.1236 -1.4240 0.0705 0.036 Uiso 1 1 calc R . .
C4 C -0.1610(4) -1.4089(4) 0.15660(17) 0.0313(13) Uani 1 1 d . . .
H3 H -0.1740 -1.3678 0.1771 0.038 Uiso 1 1 calc R . .
C5 C -0.1500(4) -1.3772(4) 0.12306(18) 0.0304(13) Uani 1 1 d . . .
C6 C -0.1573(4) -1.2799(4) 0.11845(17) 0.0289(12) Uani 1 1 d . . .
C7 C -0.1903(4) -1.2521(4) 0.08574(18) 0.0355(14) Uani 1 1 d . . .
H6 H -0.2094 -1.2957 0.0652 0.043 Uiso 1 1 calc R . .
C8 C -0.1314(5) -1.2119(4) 0.14717(19) 0.0367(14) Uani 1 1 d . . .
H5 H -0.1088 -1.2276 0.1701 0.044 Uiso 1 1 calc R . .
C9 C -0.1948(5) -1.1601(4) 0.0834(2) 0.0390(15) Uani 1 1 d . . .
H8 H -0.2168 -1.1423 0.0608 0.047 Uiso 1 1 calc R . .
C10 C -0.1382(5) -1.1222(4) 0.1426(2) 0.0414(16) Uani 1 1 d . . .
H7 H -0.1195 -1.0770 0.1627 0.050 Uiso 1 1 calc R . .
C11 C 0.1037(5) -0.5344(4) 0.14322(19) 0.0363(14) Uani 1 1 d . . .
H9 H 0.0997 -0.5662 0.1639 0.044 Uiso 1 1 calc R . .
C12 C 0.1217(4) -0.5357(4) 0.08223(18) 0.0339(14) Uani 1 1 d . . .
H10 H 0.1304 -0.5685 0.0591 0.041 Uiso 1 1 calc R . .
C13 C 0.0953(4) -0.4410(4) 0.14774(18) 0.0327(13) Uani 1 1 d . . .
H11 H 0.0854 -0.4102 0.1711 0.039 Uiso 1 1 calc R . .
C14 C 0.1144(4) -0.4428(4) 0.08434(17) 0.0316(13) Uani 1 1 d . . .
H12 H 0.1180 -0.4131 0.0631 0.038 Uiso 1 1 calc R . .
C15 C 0.1016(4) -0.3931(4) 0.11791(16) 0.0271(12) Uani 1 1 d . . .
C16 C 0.0970(4) -0.2928(4) 0.12240(17) 0.0272(12) Uani 1 1 d . . .
C17 C 0.1257(4) -0.2397(4) 0.15528(16) 0.0292(12) Uani 1 1 d . . .
H13 H 0.1467 -0.2679 0.1757 0.035 Uiso 1 1 calc R . .
C18 C 0.0663(4) -0.2456(4) 0.09349(17) 0.0308(13) Uani 1 1 d . . .
H14 H 0.0452 -0.2781 0.0704 0.037 Uiso 1 1 calc R . .
C19 C 0.1237(4) -0.1462(4) 0.15848(17) 0.0318(13) Uani 1 1 d . . .
H15 H 0.1437 -0.1117 0.1813 0.038 Uiso 1 1 calc R . .
C20 C 0.0671(4) -0.1522(4) 0.09906(17) 0.0332(13) Uani 1 1 d . . .
H16 H 0.0467 -0.1216 0.0792 0.040 Uiso 1 1 calc R . .
C21 C 0.3457(5) -0.5866(4) 0.15145(19) 0.0388(15) Uani 1 1 d . . .
H17 H 0.3365 -0.6170 0.1723 0.047 Uiso 1 1 calc R . .
C22 C 0.3726(5) -0.5928(4) 0.09094(18) 0.0354(14) Uani 1 1 d . . .
H18 H 0.3842 -0.6271 0.0685 0.042 Uiso 1 1 calc R . .
C23 C 0.3425(5) -0.4934(4) 0.15536(19) 0.0351(14) Uani 1 1 d . . .
H19 H 0.3329 -0.4609 0.1785 0.042 Uiso 1 1 calc R . .
C24 C 0.3684(4) -0.4987(4) 0.09204(17) 0.0310(13) Uani 1 1 d . . .
H20 H 0.3757 -0.4702 0.0706 0.037 Uiso 1 1 calc R . .
C25 C 0.3533(4) -0.4472(4) 0.12507(17) 0.0272(12) Uani 1 1 d . . .
C26 C 0.3501(4) -0.3461(4) 0.12786(16) 0.0268(12) Uani 1 1 d . . .
C27 C 0.3776(4) -0.2909(4) 0.16035(17) 0.0306(13) Uani 1 1 d . . .
H21 H 0.3997 -0.3169 0.1812 0.037 Uiso 1 1 calc R . .
C28 C 0.3207(4) -0.3035(4) 0.09796(17) 0.0290(12) Uani 1 1 d . . .
H22 H 0.3027 -0.3383 0.0750 0.035 Uiso 1 1 calc R . .
C29 C 0.3725(4) -0.1982(4) 0.16199(17) 0.0323(13) Uani 1 1 d . . .
H23 H 0.3911 -0.1615 0.1845 0.039 Uiso 1 1 calc R . .
C30 C 0.3182(4) -0.2096(4) 0.10232(18) 0.0314(13) Uani 1 1 d . . .
H24 H 0.2979 -0.1813 0.0819 0.038 Uiso 1 1 calc R . .
C31 C 0.2521(5) -0.3011(4) 0.41684(19) 0.0346(14) Uani 1 1 d . . .
H25 H 0.2702 -0.3202 0.4396 0.042 Uiso 1 1 calc R . .
C32 C 0.1926(5) -0.3361(4) 0.35736(18) 0.0345(14) Uani 1 1 d . . .
H26 H 0.1679 -0.3801 0.3377 0.041 Uiso 1 1 calc R . .
C33 C 0.2617(5) -0.2092(4) 0.41345(18) 0.0337(13) Uani 1 1 d . . .
H27 H 0.2859 -0.1667 0.4337 0.040 Uiso 1 1 calc R . .
C34 C 0.2003(4) -0.2453(4) 0.35170(17) 0.0301(12) Uani 1 1 d . . .
H28 H 0.1816 -0.2283 0.3286 0.036 Uiso 1 1 calc R . .
C35 C 0.2355(4) -0.1790(4) 0.38013(17) 0.0272(12) Uani 1 1 d . . .
C36 C 0.2418(4) -0.0809(4) 0.37614(17) 0.0295(12) Uani 1 1 d . . .
C37 C 0.2308(5) -0.0149(4) 0.40450(19) 0.0353(14) Uani 1 1 d . . .
H29 H 0.2179 -0.0316 0.4278 0.042 Uiso 1 1 calc R . .
C38 C 0.2606(4) -0.0514(4) 0.34238(18) 0.0325(13) Uani 1 1 d . . .
H30 H 0.2685 -0.0943 0.3217 0.039 Uiso 1 1 calc R . .
C39 C 0.2385(5) 0.0771(4) 0.3993(2) 0.0429(16) Uani 1 1 d . . .
H31 H 0.2305 0.1216 0.4194 0.051 Uiso 1 1 calc R . .
C40 C 0.2674(5) 0.0411(4) 0.3397(2) 0.0390(15) Uani 1 1 d . . .
H32 H 0.2807 0.0601 0.3168 0.047 Uiso 1 1 calc R . .
C41 C 0.7393(5) -0.3237(4) 0.3976(2) 0.0381(15) Uani 1 1 d . . .
H33 H 0.7540 -0.3531 0.4184 0.046 Uiso 1 1 calc R . .
C42 C 0.6889(4) -0.3325(4) 0.33784(19) 0.0353(14) Uani 1 1 d . . .
H34 H 0.6672 -0.3684 0.3155 0.042 Uiso 1 1 calc R . .
C43 C 0.7496(4) -0.2292(4) 0.40137(19) 0.0340(14) Uani 1 1 d . . .
H35 H 0.7714 -0.1953 0.4241 0.041 Uiso 1 1 calc R . .
C44 C 0.6969(4) -0.2386(4) 0.33878(18) 0.0326(13) Uani 1 1 d . . .
H36 H 0.6816 -0.2113 0.3175 0.039 Uiso 1 1 calc R . .
C45 C 0.7274(4) -0.1849(4) 0.37126(18) 0.0305(13) Uani 1 1 d . . .
C46 C 0.7361(4) -0.0834(4) 0.37387(18) 0.0300(13) Uani 1 1 d . . .
C47 C 0.7236(4) -0.0311(4) 0.40683(18) 0.0319(13) Uani 1 1 d . . .
H37 H 0.7108 -0.0593 0.4279 0.038 Uiso 1 1 calc R . .
C48 C 0.7558(4) -0.0385(4) 0.34466(19) 0.0335(13) Uani 1 1 d . . .
H38 H 0.7651 -0.0718 0.3217 0.040 Uiso 1 1 calc R . .
C49 C 0.7304(5) 0.0634(4) 0.40830(19) 0.0360(14) Uani 1 1 d . . .
H39 H 0.7208 0.0987 0.4308 0.043 Uiso 1 1 calc R . .
C50 C 0.7620(5) 0.0566(4) 0.3487(2) 0.0392(15) Uani 1 1 d . . .
H40 H 0.7759 0.0865 0.3281 0.047 Uiso 1 1 calc R . .
C51 C 1.0044(4) -0.2563(4) 0.41033(18) 0.0323(13) Uani 1 1 d . . .
H41 H 1.0230 -0.2760 0.4330 0.039 Uiso 1 1 calc R . .
C52 C 0.9484(4) -0.2897(4) 0.35076(17) 0.0312(13) Uani 1 1 d . . .
H42 H 0.9269 -0.3335 0.3306 0.037 Uiso 1 1 calc R . .
C53 C 1.0108(5) -0.1639(4) 0.40779(17) 0.0330(13) Uani 1 1 d . . .
H43 H 1.0327 -0.1217 0.4284 0.040 Uiso 1 1 calc R . .
C54 C 0.9527(4) -0.1988(4) 0.34600(17) 0.0287(12) Uani 1 1 d . . .
H44 H 0.9334 -0.1813 0.3230 0.034 Uiso 1 1 calc R . .
C55 C 0.9852(4) -0.1330(4) 0.37476(16) 0.0253(11) Uani 1 1 d . . .
C56 C 0.9920(4) -0.0346(4) 0.37098(16) 0.0279(12) Uani 1 1 d . . .
C57 C 0.9739(4) 0.0300(4) 0.40014(17) 0.0314(13) Uani 1 1 d . . .
H45 H 0.9568 0.0112 0.4227 0.038 Uiso 1 1 calc R . .
C58 C 1.0183(4) -0.0018(4) 0.33895(16) 0.0291(12) Uani 1 1 d . . .
H46 H 1.0316 -0.0427 0.3184 0.035 Uiso 1 1 calc R . .
C59 C 0.9813(5) 0.1211(4) 0.39577(19) 0.0359(14) Uani 1 1 d . . .
H47 H 0.9678 0.1641 0.4156 0.043 Uiso 1 1 calc R . .
C60 C 1.0247(4) 0.0910(4) 0.33757(18) 0.0328(13) Uani 1 1 d . . .
H48 H 1.0432 0.1123 0.3156 0.039 Uiso 1 1 calc R . .
C61 C 0.4956(5) 0.7456(4) 0.3989(2) 0.0372(15) Uani 1 1 d . . .
H49 H 0.5080 0.7139 0.4193 0.045 Uiso 1 1 calc R . .
C62 C 0.4553(5) 0.7429(4) 0.33824(19) 0.0372(15) Uani 1 1 d . . .
H50 H 0.4385 0.7091 0.3150 0.045 Uiso 1 1 calc R . .
C63 C 0.5037(4) 0.8407(4) 0.40412(17) 0.0308(13) Uani 1 1 d . . .
H51 H 0.5211 0.8726 0.4276 0.037 Uiso 1 1 calc R . .
C64 C 0.4621(4) 0.8376(4) 0.34083(18) 0.0324(13) Uani 1 1 d . . .
H52 H 0.4504 0.8670 0.3198 0.039 Uiso 1 1 calc R . .
C65 C 0.4862(4) 0.8885(4) 0.37447(17) 0.0281(12) Uani 1 1 d . . .
C66 C 0.4955(4) 0.9898(4) 0.37893(17) 0.0276(12) Uani 1 1 d . . .
C67 C 0.4802(4) 1.0410(4) 0.41188(17) 0.0296(12) Uani 1 1 d . . .
H53 H 0.4626 1.0115 0.4322 0.035 Uiso 1 1 calc R . .
C68 C 0.5201(4) 1.0377(4) 0.35052(17) 0.0309(13) Uani 1 1 d . . .
H54 H 0.5306 1.0059 0.3274 0.037 Uiso 1 1 calc R . .
C69 C 0.4908(5) 1.1353(4) 0.41496(19) 0.0356(14) Uani 1 1 d . . .
H55 H 0.4795 1.1691 0.4376 0.043 Uiso 1 1 calc R . .
C70 C 0.5294(4) 1.1314(4) 0.35586(18) 0.0322(13) Uani 1 1 d . . .
H56 H 0.5460 1.1627 0.3360 0.039 Uiso 1 1 calc R . .
C71 C 0.6010(5) 0.4136(4) 0.17343(19) 0.0377(14) Uani 1 1 d . . .
H57 H 0.5899 0.3929 0.1962 0.045 Uiso 1 1 calc R . .
C72 C 0.6383(4) 0.3841(4) 0.11409(19) 0.0356(14) Uani 1 1 d . . .
H58 H 0.6545 0.3422 0.0943 0.043 Uiso 1 1 calc R . .
C73 C 0.5918(5) 0.5038(4) 0.17032(18) 0.0355(14) Uani 1 1 d . . .
H59 H 0.5751 0.5438 0.1906 0.043 Uiso 1 1 calc R . .
C74 C 0.6299(4) 0.4734(4) 0.10847(19) 0.0342(14) Uani 1 1 d . . .
H60 H 0.6398 0.4919 0.0852 0.041 Uiso 1 1 calc R . .
C75 C 0.6069(4) 0.5365(4) 0.13725(18) 0.0311(13) Uani 1 1 d . . .
C76 C 0.6012(4) 0.6343(4) 0.13239(18) 0.0305(13) Uani 1 1 d . . .
C77 C 0.6246(4) 0.7034(4) 0.16054(18) 0.0331(13) Uani 1 1 d . . .
H61 H 0.6437 0.6893 0.1841 0.040 Uiso 1 1 calc R . .
C78 C 0.5731(4) 0.6600(4) 0.09828(18) 0.0329(13) Uani 1 1 d . . .
H62 H 0.5560 0.6152 0.0779 0.039 Uiso 1 1 calc R . .
C79 C 0.6203(5) 0.7932(4) 0.1545(2) 0.0380(15) Uani 1 1 d . . .
H63 H 0.6372 0.8395 0.1743 0.046 Uiso 1 1 calc R . .
C80 C 0.5708(5) 0.7512(4) 0.09490(19) 0.0366(14) Uani 1 1 d . . .
H64 H 0.5517 0.7675 0.0717 0.044 Uiso 1 1 calc R . .
C81 C 1.2593(5) 0.7874(5) 0.25191(19) 0.0393(15) Uani 1 1 d . . .
H66 H 1.3066 0.8363 0.2526 0.047 Uiso 1 1 calc R . .
C82 C 1.2200(5) 0.6369(5) 0.2513(2) 0.0452(17) Uani 1 1 d . . .
H65 H 1.2387 0.5768 0.2519 0.054 Uiso 1 1 calc R . .
C83 C 1.1649(5) 0.8087(4) 0.25174(18) 0.0346(14) Uani 1 1 d . . .
H68 H 1.1487 0.8699 0.2524 0.042 Uiso 1 1 calc R . .
C84 C 1.1241(5) 0.6489(4) 0.25064(19) 0.0364(14) Uani 1 1 d . . .
H67 H 1.0791 0.5982 0.2503 0.044 Uiso 1 1 calc R . .
C85 C 1.0943(4) 0.7368(4) 0.25054(17) 0.0322(13) Uani 1 1 d . . .
C86 C 0.9915(4) 0.7548(4) 0.24959(17) 0.0313(13) Uani 1 1 d . . .
C87 C 0.9613(5) 0.8403(5) 0.24435(19) 0.0387(15) Uani 1 1 d . . .
H70 H 1.0060 0.8882 0.2404 0.046 Uiso 1 1 calc R . .
C88 C 0.9211(5) 0.6866(4) 0.25370(18) 0.0359(14) Uani 1 1 d . . .
H69 H 0.9371 0.6269 0.2570 0.043 Uiso 1 1 calc R . .
C89 C 0.8662(5) 0.8547(5) 0.2449(2) 0.0429(16) Uani 1 1 d . . .
H72 H 0.8479 0.9143 0.2427 0.051 Uiso 1 1 calc R . .
C90 C 0.8264(5) 0.7088(5) 0.25287(19) 0.0429(16) Uani 1 1 d . . .
H71 H 0.7792 0.6619 0.2557 0.051 Uiso 1 1 calc R . .
C91 C 0.7170(5) 0.5418(5) 0.00421(19) 0.0414(16) Uani 1 1 d . . .
H73 H 0.7645 0.5902 0.0043 0.050 Uiso 1 1 calc R . .
C92 C 0.6766(5) 0.3911(5) 0.0061(2) 0.0445(17) Uani 1 1 d . . .
H74 H 0.6950 0.3312 0.0077 0.053 Uiso 1 1 calc R . .
C93 C 0.6226(5) 0.5618(4) 0.00233(18) 0.0360(14) Uani 1 1 d . . .
H75 H 0.6063 0.6226 0.0015 0.043 Uiso 1 1 calc R . .
C94 C 0.5808(5) 0.4037(5) 0.00409(19) 0.0421(16) Uani 1 1 d . . .
H76 H 0.5351 0.3538 0.0043 0.051 Uiso 1 1 calc R . .
C95 C 0.5521(5) 0.4912(4) 0.00167(17) 0.0333(13) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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
O4 Yb1 O5 137.24(15) .
O4 Yb1 O1 112.34(16) .
O5 Yb1 O1 80.25(16) .
O4 Yb1 O6 145.96(14) .
O5 Yb1 O6 75.35(15) .
O1 Yb1 O6 77.30(16) .
O4 Yb1 O7 76.41(15) .
O5 Yb1 O7 72.65(15) .
O1 Yb1 O7 145.27(16) .
O6 Yb1 O7 115.03(15) .
O4 Yb1 O3 75.01(16) .
O5 Yb1 O3 144.91(16) .
O1 Yb1 O3 72.35(16) .
O6 Yb1 O3 77.54(16) .
O7 Yb1 O3 140.29(16) .
O4 Yb1 O8 83.23(15) .
O5 Yb1 O8 114.45(15) .
O1 Yb1 O8 139.24(16) .
O6 Yb1 O8 70.96(15) .
O7 Yb1 O8 73.44(15) .
O3 Yb1 O8 76.32(15) .
O4 Yb1 O2 70.46(15) .
O5 Yb1 O2 75.13(15) .
O1 Yb1 O2 73.43(17) .
O6 Yb1 O2 141.25(15) .
O7 Yb1 O2 78.85(17) .
O3 Yb1 O2 115.88(16) .
O8 Yb1 O2 145.51(16) .
O16 Yb2 O10 141.06(15) .
O16 Yb2 O12 80.16(16) .
O10 Yb2 O12 71.53(15) .
O16 Yb2 O13 109.87(17) .
O10 Yb2 O13 81.26(16) .
O12 Yb2 O13 144.23(15) .
O16 Yb2 O11 81.69(16) .
O10 Yb2 O11 114.07(15) .
O12 Yb2 O11 73.85(15) .
O13 Yb2 O11 140.27(15) .
O16 Yb2 O15 73.39(16) .
O10 Yb2 O15 74.30(15) .
O12 Yb2 O15 76.29(15) .
O13 Yb2 O15 74.27(15) .
O11 Yb2 O15 143.78(15) .
O16 Yb2 O9 143.06(15) .
O10 Yb2 O9 74.40(15) .
O12 Yb2 O9 113.14(15) .
O13 Yb2 O9 79.99(15) .
O11 Yb2 O9 70.42(15) .
O15 Yb2 O9 141.89(15) .
O16 Yb2 O14 72.67(15) .
O10 Yb2 O14 143.62(16) .
O12 Yb2 O14 142.40(16) .
O13 Yb2 O14 71.25(16) .
O11 Yb2 O14 76.88(15) .
O15 Yb2 O14 118.39(14) .
O9 Yb2 O14 77.66(15) .
O20 Yb3 O18 75.08(15) .
O20 Yb3 O23 80.94(15) .
O18 Yb3 O23 77.31(15) .
O20 Yb3 O24 76.42(15) .
O18 Yb3 O24 143.18(15) .
O23 Yb3 O24 75.62(15) .
O20 Yb3 O22 140.18(16) .
O18 Yb3 O22 142.92(16) .
O23 Yb3 O22 112.80(15) .
O24 Yb3 O22 71.80(15) .
O20 Yb3 O21 144.93(15) .
O18 Yb3 O21 77.90(15) .
O23 Yb3 O21 71.58(15) .
O24 Yb3 O21 115.73(15) .
O22 Yb3 O21 72.55(15) .
O20 Yb3 O17 113.31(16) .
O18 Yb3 O17 71.98(16) .
O23 Yb3 O17 140.59(16) .
O24 Yb3 O17 142.03(16) .
O22 Yb3 O17 80.41(16) .
O21 Yb3 O17 78.25(15) .
O20 Yb3 O19 72.15(14) .
O18 Yb3 O19 114.69(14) .
O23 Yb3 O19 145.51(15) .
O24 Yb3 O19 77.37(14) .
O22 Yb3 O19 77.94(14) .
O21 Yb3 O19 140.82(15) .
O17 Yb3 O19 71.82(15) .
O25 Yb4 O29 144.97(16) .
O25 Yb4 O30 77.09(16) .
O29 Yb4 O30 75.25(16) .
O25 Yb4 O27 113.71(15) .
O29 Yb4 O27 78.02(16) .
O30 Yb4 O27 142.44(16) .
O25 Yb4 O32 76.69(16) .
O29 Yb4 O32 76.31(15) .
O30 Yb4 O32 76.55(16) .
O27 Yb4 O32 71.80(16) .
O25 Yb4 O31 77.19(15) .
O29 Yb4 O31 115.34(14) .
O30 Yb4 O31 75.29(15) .
O27 Yb4 O31 141.05(15) .
O32 Yb4 O31 145.05(16) .
O25 Yb4 O28 141.28(15) .
O29 Yb4 O28 71.21(15) .
O30 Yb4 O28 114.61(16) .
O27 Yb4 O28 80.27(15) .
O32 Yb4 O28 140.72(16) .
O31 Yb4 O28 71.24(15) .
O25 Yb4 O26 70.89(15) .
O29 Yb4 O26 142.07(16) .
O30 Yb4 O26 141.17(16) .
O27 Yb4 O26 72.75(16) .
O32 Yb4 O26 115.44(15) .
O31 Yb4 O26 76.68(14) .
O28 Yb4 O26 80.36(15) .
C1 N1 C2 117.7(5) .
C9 N2 C10 117.1(6) .
C12 N3 C11 117.4(5) .
C19 N4 C20 117.3(5) .
C22 N5 C21 117.0(5) .
C30 N6 C29 117.0(5) .
C32 N7 C31 117.4(5) .
C39 N8 C40 117.4(6) .
C41 N9 C42 117.2(5) .
C50 N10 C49 117.3(5) .
C51 N11 C52 117.3(5) .
C60 N12 C59 117.4(5) .
C71 N13 C72 117.0(5) .
C79 N14 C80 116.5(6) .
C62 N15 C61 117.8(5) .
C69 N16 C70 117.2(5) .
C82 N17 C81 115.6(6) .
C90 N18 C89 116.1(6) .
C92 N19 C91 117.0(6) .
N1 C1 C4 122.6(6) .
N1 C2 C3 122.7(6) .
C2 C3 C5 120.0(6) .
C1 C4 C5 120.4(6) .
C4 C5 C3 116.5(5) .
C4 C5 C6 121.7(6) .
C3 C5 C6 121.8(6) .
C8 C6 C7 116.7(6) .
C8 C6 C5 120.7(6) .
C7 C6 C5 122.5(6) .
C9 C7 C6 119.3(6) .
C10 C8 C6 120.4(7) .
N2 C9 C7 123.7(7) .
N2 C10 C8 122.8(6) .
N3 C11 C13 122.9(6) .
N3 C12 C14 123.4(6) .
C15 C13 C11 119.6(6) .
C12 C14 C15 119.4(6) .
C13 C15 C14 117.2(5) .
C13 C15 C16 120.5(5) .
C14 C15 C16 122.3(5) .
C17 C16 C18 116.2(5) .
C17 C16 C15 121.4(5) .
C18 C16 C15 122.3(5) .
C19 C17 C16 120.4(5) .
C20 C18 C16 119.4(6) .
N4 C19 C17 123.1(6) .
N4 C20 C18 123.6(6) .
N5 C21 C23 124.0(6) .
N5 C22 C24 123.2(6) .
C21 C23 C25 119.3(6) .
C25 C24 C22 119.0(6) .
C23 C25 C24 117.5(5) .
C23 C25 C26 121.3(5) .
C24 C25 C26 121.1(5) .
C27 C26 C28 117.5(5) .
C27 C26 C25 121.0(5) .
C28 C26 C25 121.5(5) .
C29 C27 C26 119.3(6) .
C30 C28 C26 118.9(6) .
N6 C29 C27 123.7(6) .
N6 C30 C28 123.6(6) .
N7 C31 C33 122.8(6) .
N7 C32 C34 123.3(6) .
C31 C33 C35 119.9(6) .
C32 C34 C35 119.7(6) .
C34 C35 C33 116.9(5) .
C34 C35 C36 122.1(5) .
C33 C35 C36 121.0(5) .
C37 C36 C38 116.9(6) .
C37 C36 C35 122.6(6) .
C38 C36 C35 120.5(5) .
C36 C37 C39 120.2(6) .
C40 C38 C36 119.1(6) .
N8 C39 C37 122.8(6) .
N8 C40 C38 123.6(7) .
N9 C41 C43 123.6(6) .
N9 C42 C44 123.5(6) .
C41 C43 C45 119.0(6) .
C42 C44 C45 119.2(6) .
C44 C45 C43 117.5(5) .
C44 C45 C46 121.3(6) .
C43 C45 C46 121.2(6) .
C48 C46 C47 117.6(6) .
C48 C46 C45 122.5(6) .
C47 C46 C45 119.9(6) .
C46 C47 C49 118.7(6) .
C46 C48 C50 119.8(6) .
N10 C49 C47 123.5(6) .
N10 C50 C48 123.1(7) .
N11 C51 C53 123.3(6) .
N11 C52 C54 123.0(6) .
C51 C53 C55 119.7(6) .
C52 C54 C55 120.1(6) .
C54 C55 C53 116.7(5) .
C54 C55 C56 122.2(5) .
C53 C55 C56 121.1(5) .
C58 C56 C57 117.1(5) .
C58 C56 C55 122.2(5) .
C57 C56 C55 120.7(5) .
C59 C57 C56 119.2(6) .
C60 C58 C56 119.1(6) .
N12 C59 C57 123.3(6) .
N12 C60 C58 123.9(6) .
N15 C61 C63 122.6(6) .
N15 C62 C64 123.6(6) .
C61 C63 C65 119.5(6) .
C65 C64 C62 119.3(6) .
C64 C65 C63 117.3(5) .
C64 C65 C66 121.8(5) .
C63 C65 C66 120.9(5) .
C68 C66 C67 116.8(5) .
C68 C66 C65 121.6(5) .
C67 C66 C65 121.6(5) .
C69 C67 C66 119.7(6) .
C70 C68 C66 119.9(6) .
N16 C69 C67 123.1(6) .
N16 C70 C68 123.3(6) .
N13 C71 C73 123.8(6) .
N13 C72 C74 123.1(6) .
C71 C73 C75 119.7(6) .
C72 C74 C75 119.5(6) .
C73 C75 C74 116.9(6) .
C73 C75 C76 122.4(6) .
C74 C75 C76 120.7(6) .
C77 C76 C78 117.1(6) .
C77 C76 C75 122.1(6) .
C78 C76 C75 120.8(6) .
C76 C77 C79 119.9(6) .
C80 C78 C76 118.8(6) .
N14 C79 C77 123.5(6) .
N14 C80 C78 124.2(6) .
N17 C81 C83 124.8(6) .
N17 C82 C84 125.1(6) .
C81 C83 C85 118.0(6) .
C82 C84 C85 118.9(6) .
C84 C85 C83 117.4(6) .
C84 C85 C86 121.9(6) .
C83 C85 C86 120.7(6) .
C87 C86 C88 116.9(6) .
C87 C86 C85 121.7(6) .
C88 C86 C85 121.4(6) .
C89 C87 C86 119.7(6) .
C86 C88 C90 118.3(6) .
N18 C89 C87 124.1(6) .
N18 C90 C88 125.0(7) .
N19 C91 C93 123.2(7) .
N19 C92 C94 124.2(7) .
C91 C93 C95 119.0(6) .
C92 C94 C95 118.8(7) .
C93 C95 C94 117.7(6) .
C93 C95 C95 121.1(7) 2_665
C94 C95 C95 121.2(8) 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O4 2.301(4) .
Yb1 O5 2.308(4) .
Yb1 O1 2.317(5) .
Yb1 O6 2.321(4) .
Yb1 O7 2.341(4) .
Yb1 O3 2.348(4) .
Yb1 O8 2.349(4) .
Yb1 O2 2.352(4) .
Yb2 O16 2.301(4) .
Yb2 O10 2.304(4) .
Yb2 O12 2.323(4) .
Yb2 O13 2.328(4) .
Yb2 O11 2.338(4) .
Yb2 O15 2.339(4) .
Yb2 O9 2.352(4) .
Yb2 O14 2.357(4) .
Yb3 O20 2.304(4) .
Yb3 O18 2.305(4) .
Yb3 O23 2.320(4) .
Yb3 O24 2.326(4) .
Yb3 O22 2.330(4) .
Yb3 O21 2.342(4) .
Yb3 O17 2.344(4) .
Yb3 O19 2.421(4) .
Yb4 O25 2.299(4) .
Yb4 O29 2.315(4) .
Yb4 O30 2.322(4) .
Yb4 O27 2.328(4) .
Yb4 O32 2.329(4) .
Yb4 O31 2.335(4) .
Yb4 O28 2.339(4) .
Yb4 O26 2.352(4) .
O33 O44 1.32(2) 1_445
O44 O33 1.32(2) 1_665
O57 O60 1.50(2) 2_656
O60 O57 1.50(2) 2_656
N1 C1 1.344(8) .
N1 C2 1.349(8) .
N2 C9 1.325(9) .
N2 C10 1.347(9) .
N3 C12 1.332(9) .
N3 C11 1.341(9) .
N4 C19 1.336(8) .
N4 C20 1.342(8) .
N5 C22 1.340(8) .
N5 C21 1.340(9) .
N6 C30 1.334(8) .
N6 C29 1.339(8) .
N7 C32 1.337(8) .
N7 C31 1.351(8) .
N8 C39 1.327(9) .
N8 C40 1.332(9) .
N9 C41 1.329(9) .
N9 C42 1.334(9) .
N10 C50 1.321(9) .
N10 C49 1.332(9) .
N11 C51 1.329(8) .
N11 C52 1.345(8) .
N12 C60 1.323(8) .
N12 C59 1.337(9) .
N13 C71 1.332(9) .
N13 C72 1.348(9) .
N14 C79 1.336(9) .
N14 C80 1.338(9) .
N15 C62 1.327(9) .
N15 C61 1.337(9) .
N16 C69 1.330(9) .
N16 C70 1.340(8) .
N17 C82 1.329(10) .
N17 C81 1.344(9) .
N18 C90 1.320(9) .
N18 C89 1.342(10) .
N19 C92 1.325(9) .
N19 C91 1.351(9) .
C1 C4 1.377(9) .
C2 C3 1.375(8) .
C3 C5 1.402(9) .
C4 C5 1.393(9) .
C5 C6 1.483(8) .
C6 C8 1.388(9) .
C6 C7 1.393(9) .
C7 C9 1.382(9) .
C8 C10 1.371(9) .
C11 C13 1.389(8) .
C12 C14 1.383(8) .
C13 C15 1.388(9) .
C14 C15 1.393(8) .
C15 C16 1.482(8) .
C16 C17 1.391(8) .
C16 C18 1.413(8) .
C17 C19 1.380(8) .
C18 C20 1.376(9) .
C21 C23 1.377(9) .
C22 C24 1.396(8) .
C23 C25 1.394(9) .
C24 C25 1.396(8) .
C25 C26 1.494(8) .
C26 C27 1.390(8) .
C26 C28 1.398(8) .
C27 C29 1.377(8) .
C28 C30 1.385(8) .
C31 C33 1.382(8) .
C32 C34 1.386(8) .
C33 C35 1.402(9) .
C34 C35 1.395(8) .
C35 C36 1.478(8) .
C36 C37 1.369(9) .
C36 C38 1.407(9) .
C37 C39 1.399(9) .
C38 C40 1.385(9) .
C41 C43 1.389(9) .
C42 C44 1.387(8) .
C43 C45 1.392(9) .
C44 C45 1.389(9) .
C45 C46 1.493(8) .
C46 C48 1.370(9) .
C46 C47 1.391(9) .
C47 C49 1.394(8) .
C48 C50 1.397(8) .
C51 C53 1.384(8) .
C52 C54 1.378(8) .
C53 C55 1.395(8) .
C54 C55 1.389(8) .
C55 C56 1.480(8) .
C56 C58 1.395(9) .
C56 C57 1.400(8) .
C57 C59 1.380(8) .
C58 C60 1.380(8) .
C61 C63 1.396(8) .
C62 C64 1.393(8) .
C63 C65 1.397(8) .
C64 C65 1.387(9) .
C65 C66 1.488(8) .
C66 C68 1.387(9) .
C66 C67 1.392(8) .
C67 C69 1.388(8) .
C68 C70 1.376(8) .
C71 C73 1.372(9) .
C72 C74 1.378(8) .
C73 C75 1.392(9) .
C74 C75 1.399(9) .
C75 C76 1.492(8) .
C76 C77 1.378(9) .
C76 C78 1.406(9) .
C77 C79 1.383(9) .
C78 C80 1.377(9) .
C81 C83 1.393(9) .
C82 C84 1.380(10) .
C83 C85 1.406(9) .
C84 C85 1.399(8) .
C85 C86 1.496(8) .
C86 C87 1.398(9) .
C86 C88 1.399(9) .
C87 C89 1.378(9) .
C88 C90 1.401(10) .
C91 C93 1.387(9) .
C92 C94 1.382(10) .
C93 C95 1.394(9) .
C94 C95 1.398(9) .
C95 C95 1.516(13) 2_665
