#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:02:33 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180527 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/96/7219697.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_7219697
loop_
_publ_author_name
'Zhang, Lina'
'Zhang, Chao'
'Zhang, Bin'
'Du, Chenxia'
'Hou, Hongwei'
_publ_section_title
;
 Two series of pH-dependent lanthanide complexes showing solvent-induced
 single crystal to single crystal transformation, sorption and
 luminescence properties
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2837
_journal_paper_doi               10.1039/C5CE00263J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C72 H53 N O22 Yb2, 2(C3 H7 N O), O'
_chemical_formula_sum            'C78 H71 N3 O25 Yb2'
_chemical_formula_weight         1796.43
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-12-21
_audit_creation_method
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_audit_update_record
;
2015-01-16 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.187(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0088(4)
_cell_length_b                   29.2317(6)
_cell_length_c                   18.4902(5)
_cell_measurement_reflns_used    4390
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.0600
_cell_measurement_theta_min      3.2250
_cell_volume                     7233.6(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -17.00   24.00   0.5000   17.7700
omega____ theta____ kappa____ phi______ frames
    -      -17.1323  -99.0000   60.0000 82

  2 omega   51.00   96.00   0.5000   17.7700
omega____ theta____ kappa____ phi______ frames
    -       19.6323  178.0000 -120.0000 90

  3 omega  -43.00   59.00   0.5000   17.7700
omega____ theta____ kappa____ phi______ frames
    -       19.6323  -19.0000 -180.0000 204

  4 omega    1.00   50.00   0.5000   17.7700
omega____ theta____ kappa____ phi______ frames
    -       19.6323  -77.0000  -30.0000 98
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0143765000
_diffrn_orient_matrix_UB_12      0.0232976000
_diffrn_orient_matrix_UB_13      0.0013715000
_diffrn_orient_matrix_UB_21      -0.0503087000
_diffrn_orient_matrix_UB_22      0.0066941000
_diffrn_orient_matrix_UB_23      -0.0055107000
_diffrn_orient_matrix_UB_31      0.0083588000
_diffrn_orient_matrix_UB_32      0.0001316000
_diffrn_orient_matrix_UB_33      0.0397244000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.1391
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32154
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.00
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.655
_exptl_absorpt_correction_T_max  0.77600
_exptl_absorpt_correction_T_min  0.59814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.262
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1010
_refine_ls_number_reflns         14771
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0288P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                9134
_reflns_number_total             14771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00263j2.cif
_cod_data_source_block           Yb-p21c
_cod_depositor_comments
'Adding full bibliography for 7219688--7219700.cif.'
_cod_original_cell_volume        7233.7(3)
_cod_database_code               7219697
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         C30H30O4N1Yb1
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -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 0.326629(14) 0.328443(7) 0.172878(10) 0.02194(5) Uani 1 1 d . . .
Yb2 Yb 0.187039(14) 0.255875(7) 0.320144(10) 0.02065(5) Uani 1 1 d U . .
O1 O 0.3890(2) 0.30441(12) 0.29259(15) 0.0350(10) Uani 1 1 d U . .
O2 O 0.3568(2) 0.26078(12) 0.37982(16) 0.0347(10) Uani 1 1 d U . .
O3 O 0.5102(2) 0.22901(11) 0.48665(16) 0.0339(10) Uani 1 1 d U . .
H3 H 0.4505 0.2321 0.4646 0.051 Uiso 1 1 calc R . .
O4 O 0.1574(2) 0.31701(12) 0.12443(16) 0.0379(10) Uani 1 1 d U . .
O5 O 0.0945(2) 0.27607(12) 0.20107(15) 0.0339(10) Uani 1 1 d . . .
O6 O -0.0908(2) 0.25792(13) 0.16480(15) 0.0454(11) Uani 1 1 d U . .
H6 H -0.0354 0.2628 0.1944 0.068 Uiso 1 1 calc R . .
O7 O 0.3356(2) 0.39756(11) 0.10963(15) 0.0324(10) Uani 1 1 d . . .
O8 O 0.4390(2) 0.39289(11) 0.22385(15) 0.0340(10) Uani 1 1 d . . .
O9 O 0.5497(2) 0.46074(11) 0.28447(15) 0.0355(10) Uani 1 1 d . . .
H9 H 0.5225 0.4357 0.2817 0.053 Uiso 1 1 calc R . .
O10 O 0.3234(2) 0.25174(10) 0.16383(15) 0.0314(9) Uani 1 1 d . . .
O11 O 0.2604(2) 0.21484(11) 0.24489(16) 0.0331(10) Uani 1 1 d . . .
O12 O 0.2522(2) 0.12563(11) 0.22650(17) 0.0382(10) Uani 1 1 d . . .
H12 H 0.2320 0.1510 0.2339 0.057 Uiso 1 1 calc R . .
O13 O 0.2036(2) 0.18486(11) 0.38720(15) 0.0324(10) Uani 1 1 d . . .
O14 O 0.0882(2) 0.18677(11) 0.27734(15) 0.0296(9) Uani 1 1 d U . .
O15 O -0.0425(2) 0.12353(11) 0.23584(15) 0.0372(10) Uani 1 1 d . . .
H15 H -0.0122 0.1472 0.2336 0.056 Uiso 1 1 calc R . .
O16 O 0.1936(2) 0.33345(11) 0.32012(15) 0.0334(10) Uani 1 1 d . . .
O17 O 0.2504(2) 0.37406(11) 0.24044(16) 0.0347(10) Uani 1 1 d . . .
O18 O 0.2283(2) 0.46048(12) 0.23272(18) 0.0529(11) Uani 1 1 d U . .
H18 H 0.2582 0.4364 0.2327 0.079 Uiso 1 1 calc R . .
O19 O 0.3052(2) 0.30678(12) 0.04244(15) 0.0369(10) Uani 1 1 d . . .
H19A H 0.2881 0.2787 0.0362 0.055 Uiso 1 1 d R . .
H19B H 0.2596 0.3233 0.0133 0.055 Uiso 1 1 d R . .
O20 O 0.4860(2) 0.31195(13) 0.15577(18) 0.0437(11) Uani 1 1 d U . .
O21 O 0.2145(2) 0.27550(12) 0.45360(15) 0.0407(11) Uani 1 1 d . . .
H21A H 0.2226 0.3050 0.4598 0.061 Uiso 1 1 d R . .
H21B H 0.1632 0.2673 0.4686 0.061 Uiso 1 1 d R . .
O22 O 0.0345(2) 0.26828(12) 0.33989(16) 0.0408(11) Uani 1 1 d . . .
O23 O 0.6656(3) 0.35178(17) 0.1948(2) 0.0841(17) Uani 1 1 d U . .
O24 O 0.2910(5) 0.3605(2) 0.5010(3) 0.170(3) Uani 1 1 d U . .
O25 O 0.0770(8) 0.2933(5) 0.5279(6) 0.158(4) Uani 0.554(7) 1 d PU A 1
O25A O 0.1168(10) 0.3514(6) 0.5487(7) 0.158(4) Uani 0.446(7) 1 d PU A 2
N1 N -0.1304(3) 0.27196(18) 0.3346(2) 0.0579(11) Uani 1 1 d U . .
N2 N 0.7693(3) 0.41100(18) 0.1933(3) 0.0706(15) Uani 1 1 d U . .
N3 N 0.3591(5) 0.42472(15) 0.4766(3) 0.090(2) Uani 1 1 d DU . .
C1 C 0.4153(3) 0.28630(16) 0.3563(2) 0.0221(12) Uani 1 1 d U . .
C2 C 0.5180(3) 0.29402(17) 0.4073(2) 0.0255(13) Uani 1 1 d . . .
C3 C 0.5687(3) 0.33170(17) 0.3949(2) 0.0312(14) Uani 1 1 d . . .
H3A H 0.5405 0.3503 0.3533 0.037 Uiso 1 1 calc R . .
C4 C 0.6631(3) 0.34261(17) 0.4444(2) 0.0316(13) Uani 1 1 d U . .
C5 C 0.7095(4) 0.3850(2) 0.4391(3) 0.0464(16) Uani 1 1 d U . .
H5 H 0.6782 0.4056 0.4013 0.056 Uiso 1 1 calc R . .
C6 C 0.8000(4) 0.3957(2) 0.4893(3) 0.0557(17) Uani 1 1 d U . .
H6A H 0.8297 0.4238 0.4863 0.067 Uiso 1 1 calc R . .
C7 C 0.8469(4) 0.3646(2) 0.5441(3) 0.0492(17) Uani 1 1 d U . .
H7 H 0.9087 0.3722 0.5775 0.059 Uiso 1 1 calc R . .
C8 C 0.8065(3) 0.32334(19) 0.5514(3) 0.0401(15) Uani 1 1 d U . .
H8 H 0.8414 0.3032 0.5889 0.048 Uiso 1 1 calc R . .
C9 C 0.7105(3) 0.31048(17) 0.5021(2) 0.0249(13) Uani 1 1 d . . .
C10 C 0.6610(3) 0.27024(16) 0.5114(2) 0.0214(12) Uani 1 1 d U . .
C11 C 0.5623(3) 0.26509(16) 0.4694(2) 0.0229(13) Uani 1 1 d . . .
C12 C 0.7121(3) 0.23404(18) 0.5693(2) 0.0292(14) Uani 1 1 d . . .
H12A H 0.6639 0.2105 0.5707 0.035 Uiso 1 1 calc R . .
H12B H 0.7345 0.2480 0.6190 0.035 Uiso 1 1 calc R . .
C13 C 0.0853(3) 0.29896(17) 0.1415(2) 0.0291(13) Uani 1 1 d U . .
C14 C -0.0173(3) 0.30433(18) 0.0863(2) 0.0288(14) Uani 1 1 d . . .
C15 C -0.0333(3) 0.33005(16) 0.0223(2) 0.0279(13) Uani 1 1 d U . .
H15A H 0.0212 0.3435 0.0117 0.033 Uiso 1 1 calc R . .
C16 C -0.1290(3) 0.33691(16) -0.0283(2) 0.0257(13) Uani 1 1 d . . .
C17 C -0.1429(4) 0.36590(18) -0.0928(2) 0.0367(16) Uani 1 1 d . . .
H17 H -0.0876 0.3786 -0.1032 0.044 Uiso 1 1 calc R . .
C18 C -0.2351(4) 0.37499(19) -0.1385(2) 0.0436(17) Uani 1 1 d . . .
H18A H -0.2431 0.3934 -0.1809 0.052 Uiso 1 1 calc R . .
C19 C -0.3196(4) 0.35676(19) -0.1224(2) 0.0423(17) Uani 1 1 d . . .
H19 H -0.3832 0.3638 -0.1536 0.051 Uiso 1 1 calc R . .
C20 C -0.3090(3) 0.32854(17) -0.0609(2) 0.0305(14) Uani 1 1 d . . .
H20 H -0.3658 0.3167 -0.0515 0.037 Uiso 1 1 calc R . .
C21 C -0.2139(3) 0.31719(16) -0.0116(2) 0.0245(13) Uani 1 1 d . . .
C22 C -0.1984(3) 0.28814(17) 0.0514(2) 0.0248(13) Uani 1 1 d . . .
C23 C -0.1031(3) 0.28357(17) 0.1014(2) 0.0269(13) Uani 1 1 d . . .
C24 C 0.4045(3) 0.41507(16) 0.1634(2) 0.0244(13) Uani 1 1 d . . .
C25 C 0.4466(3) 0.46085(16) 0.1535(2) 0.0238(12) Uani 1 1 d . . .
C26 C 0.4163(3) 0.48315(17) 0.0867(2) 0.0331(15) Uani 1 1 d . . .
H26 H 0.3682 0.4698 0.0463 0.040 Uiso 1 1 calc R . .
C27 C 0.4561(3) 0.52636(17) 0.0768(2) 0.0338(14) Uani 1 1 d . . .
C28 C 0.4214(4) 0.54980(19) 0.0058(3) 0.0426(17) Uani 1 1 d . . .
H28 H 0.3706 0.5369 -0.0332 0.051 Uiso 1 1 calc R . .
C29 C 0.4621(4) 0.59135(19) -0.0056(3) 0.0488(18) Uani 1 1 d . . .
H29 H 0.4363 0.6078 -0.0502 0.059 Uiso 1 1 calc R . .
C30 C 0.5431(4) 0.60768(19) 0.0520(3) 0.0468(16) Uani 1 1 d U . .
H30 H 0.5752 0.6341 0.0434 0.056 Uiso 1 1 calc R . .
C31 C 0.5776(3) 0.58627(17) 0.1215(2) 0.0371(14) Uani 1 1 d U . .
H31 H 0.6311 0.5989 0.1587 0.044 Uiso 1 1 calc R . .
C32 C 0.5328(3) 0.54542(17) 0.1369(2) 0.0292(13) Uani 1 1 d U . .
C33 C 0.5633(3) 0.52335(16) 0.2084(2) 0.0250(13) Uani 1 1 d . . .
C34 C 0.5201(3) 0.48166(16) 0.2151(2) 0.0241(13) Uani 1 1 d . . .
C35 C 0.6383(3) 0.54551(16) 0.2749(2) 0.0286(14) Uani 1 1 d . . .
H35A H 0.6505 0.5251 0.3180 0.034 Uiso 1 1 calc R . .
H35B H 0.7007 0.5490 0.2629 0.034 Uiso 1 1 calc R . .
C36 C 0.3140(3) 0.21644(15) 0.2000(2) 0.0234(13) Uani 1 1 d . . .
C37 C 0.3690(3) 0.17542(16) 0.1905(2) 0.0256(13) Uani 1 1 d . . .
C38 C 0.4531(3) 0.17893(17) 0.1677(2) 0.0339(14) Uani 1 1 d . . .
H38 H 0.4722 0.2076 0.1548 0.041 Uiso 1 1 calc R . .
C39 C 0.5114(3) 0.14086(18) 0.1630(2) 0.0348(15) Uani 1 1 d . . .
C40 C 0.6011(4) 0.1455(2) 0.1409(3) 0.0495(17) Uani 1 1 d . . .
H40 H 0.6223 0.1744 0.1313 0.059 Uiso 1 1 calc R . .
C41 C 0.6543(4) 0.1086(2) 0.1342(3) 0.0578(17) Uani 1 1 d U . .
H41 H 0.7118 0.1120 0.1193 0.069 Uiso 1 1 calc R . .
C42 C 0.6238(4) 0.0647(2) 0.1494(3) 0.0471(17) Uani 1 1 d . . .
H42 H 0.6618 0.0393 0.1450 0.057 Uiso 1 1 calc R . .
C43 C 0.5392(4) 0.05882(18) 0.1706(3) 0.0405(16) Uani 1 1 d . . .
H43 H 0.5198 0.0294 0.1795 0.049 Uiso 1 1 calc R . .
C44 C 0.4803(3) 0.09653(17) 0.1793(2) 0.0255(13) Uani 1 1 d . . .
C45 C 0.3919(3) 0.09133(15) 0.2025(2) 0.0249(12) Uani 1 1 d U . .
C46 C 0.3379(3) 0.13014(16) 0.2058(2) 0.0287(13) Uani 1 1 d . . .
C47 C 0.1308(3) 0.16562(16) 0.3390(2) 0.0249(13) Uani 1 1 d . . .
C48 C 0.0953(3) 0.11980(16) 0.3512(2) 0.0231(12) Uani 1 1 d . . .
C49 C 0.1442(3) 0.09551(17) 0.4145(2) 0.0314(14) Uani 1 1 d . . .
H49 H 0.1992 0.1085 0.4497 0.038 Uiso 1 1 calc R . .
C50 C 0.1129(3) 0.05103(16) 0.4275(2) 0.0299(14) Uani 1 1 d . . .
C51 C 0.1648(4) 0.02618(19) 0.4930(3) 0.0405(16) Uani 1 1 d . . .
H51 H 0.2178 0.0401 0.5287 0.049 Uiso 1 1 calc R . .
C52 C 0.1398(4) -0.0169(2) 0.5050(3) 0.0538(19) Uani 1 1 d . . .
H52 H 0.1768 -0.0331 0.5472 0.065 Uiso 1 1 calc R . .
C53 C 0.0569(4) -0.03666(19) 0.4528(3) 0.0460(16) Uani 1 1 d U . .
H53 H 0.0378 -0.0662 0.4611 0.055 Uiso 1 1 calc R . .
C54 C 0.0036(4) -0.01340(17) 0.3902(2) 0.0366(15) Uani 1 1 d . . .
H54 H -0.0512 -0.0277 0.3568 0.044 Uiso 1 1 calc R . .
C55 C 0.0277(3) 0.03131(16) 0.3738(2) 0.0283(13) Uani 1 1 d . . .
C56 C -0.0251(3) 0.05699(16) 0.3094(2) 0.0258(13) Uani 1 1 d . . .
C57 C 0.0081(3) 0.09936(16) 0.2982(2) 0.0287(13) Uani 1 1 d . . .
C58 C -0.1197(3) 0.03858(16) 0.2546(2) 0.0297(14) Uani 1 1 d . . .
H58A H -0.1461 0.0618 0.2164 0.036 Uiso 1 1 calc R . .
H58B H -0.1684 0.0343 0.2820 0.036 Uiso 1 1 calc R . .
C59 C 0.2024(3) 0.37066(16) 0.2884(2) 0.0252(13) Uani 1 1 d . B .
C60 C 0.1529(3) 0.41312(16) 0.3069(2) 0.0236(13) Uani 1 1 d . . .
C61 C 0.0990(7) 0.4103(3) 0.3602(4) 0.0249(14) Uani 0.498(3) 1 d PU B 1
H61 H 0.0948 0.3828 0.3844 0.030 Uiso 0.498(3) 1 calc PR B 1
C61A C 0.0795(7) 0.4088(4) 0.3409(5) 0.0249(14) Uani 0.502(3) 1 d PU B 2
H61A H 0.0672 0.3799 0.3570 0.030 Uiso 0.502(3) 1 calc PR B 2
C62 C 0.0538(7) 0.4481(3) 0.3755(5) 0.0269(15) Uani 0.498(3) 1 d PU B 1
C62A C 0.0211(7) 0.4455(4) 0.3531(5) 0.0269(15) Uani 0.502(3) 1 d PU B 2
C63 C -0.0003(7) 0.4469(4) 0.4294(5) 0.0404(19) Uani 0.498(3) 1 d PU B 1
H63 H -0.0057 0.4195 0.4534 0.048 Uiso 0.498(3) 1 calc PR B 1
C63A C -0.0590(7) 0.4428(4) 0.3861(5) 0.0404(19) Uani 0.502(3) 1 d PU B 2
H63A H -0.0744 0.4145 0.4029 0.048 Uiso 0.502(3) 1 calc PR B 2
C64 C -0.0451(7) 0.4858(4) 0.4468(5) 0.045(2) Uani 0.498(3) 1 d PU B 1
H64 H -0.0754 0.4854 0.4853 0.055 Uiso 0.498(3) 1 calc PR B 1
C64A C -0.1140(7) 0.4804(4) 0.3939(5) 0.045(2) Uani 0.502(3) 1 d PU B 2
H64A H -0.1654 0.4770 0.4158 0.055 Uiso 0.502(3) 1 calc PR B 2
C65 C -0.0440(7) 0.5263(4) 0.4051(5) 0.0387(19) Uani 0.498(3) 1 d PU B 1
H65 H -0.0713 0.5528 0.4188 0.046 Uiso 0.498(3) 1 calc PR B 1
C65A C -0.0946(7) 0.5227(4) 0.3699(5) 0.0387(19) Uani 0.502(3) 1 d PU B 2
H65A H -0.1375 0.5471 0.3686 0.046 Uiso 0.502(3) 1 calc PR B 2
C66 C -0.0054(4) 0.52841(19) 0.3465(3) 0.0447(16) Uani 1 1 d U . .
H66 H -0.0140 0.5543 0.3162 0.054 Uiso 0.498(3) 1 calc PR B 1
H66A H 0.018(6) 0.562(3) 0.334(4) 0.054 Uiso 0.502(3) 1 d P B 2
C67 C 0.0488(4) 0.49014(17) 0.3322(2) 0.0317(14) Uani 1 1 d . B .
C68 C 0.1120(3) 0.49401(17) 0.2858(2) 0.0270(13) Uani 1 1 d . . .
C69 C 0.1659(3) 0.45590(17) 0.2759(2) 0.0298(14) Uani 1 1 d . B .
C70 C -0.0518(3) 0.2503(2) 0.3284(2) 0.0419(17) Uani 1 1 d . . .
H70 H -0.0591 0.2196 0.3146 0.050 Uiso 1 1 calc R . .
C71 C -0.1242(4) 0.3197(2) 0.3539(3) 0.0725(13) Uani 1 1 d U . .
H71A H -0.0916 0.3232 0.4071 0.109 Uiso 1 1 calc R . .
H71B H -0.1902 0.3324 0.3416 0.109 Uiso 1 1 calc R . .
H71C H -0.0865 0.3355 0.3258 0.109 Uiso 1 1 calc R . .
C72 C -0.2284(4) 0.2510(2) 0.3159(3) 0.070(2) Uani 1 1 d . . .
H72A H -0.2291 0.2239 0.2864 0.105 Uiso 1 1 calc R . .
H72B H -0.2775 0.2722 0.2873 0.105 Uiso 1 1 calc R . .
H72C H -0.2435 0.2430 0.3617 0.105 Uiso 1 1 calc R . .
C73 C 0.6909(4) 0.3904(3) 0.2059(3) 0.067(2) Uani 1 1 d . . .
H73 H 0.6509 0.4087 0.2262 0.080 Uiso 1 1 calc R . .
C74 C 0.8371(5) 0.3863(3) 0.1640(4) 0.099(2) Uani 1 1 d U . .
H74A H 0.8913 0.3750 0.2052 0.148 Uiso 1 1 calc R . .
H74B H 0.8629 0.4061 0.1329 0.148 Uiso 1 1 calc R . .
H74C H 0.8030 0.3610 0.1343 0.148 Uiso 1 1 calc R . .
C75 C 0.7922(5) 0.4591(3) 0.2034(4) 0.110(3) Uani 1 1 d U . .
H75A H 0.7559 0.4755 0.1587 0.166 Uiso 1 1 calc R . .
H75B H 0.8626 0.4636 0.2122 0.166 Uiso 1 1 calc R . .
H75C H 0.7733 0.4703 0.2460 0.166 Uiso 1 1 calc R . .
C76 C 0.3531(7) 0.3785(2) 0.4823(5) 0.141(3) Uani 1 1 d DU . .
H76 H 0.4014 0.3606 0.4707 0.170 Uiso 1 1 calc R . .
C77 C 0.4350(6) 0.4370(3) 0.4427(4) 0.135(4) Uani 1 1 d . . .
H77A H 0.4787 0.4114 0.4450 0.203 Uiso 1 1 calc R . .
H77B H 0.4727 0.4623 0.4696 0.203 Uiso 1 1 calc R . .
H77C H 0.4045 0.4454 0.3908 0.203 Uiso 1 1 calc R . .
C78 C 0.3040(6) 0.4613(3) 0.5002(4) 0.120(3) Uani 1 1 d U . .
H78A H 0.2617 0.4765 0.4563 0.180 Uiso 1 1 calc R . .
H78B H 0.3503 0.4830 0.5307 0.180 Uiso 1 1 calc R . .
H78C H 0.2637 0.4486 0.5292 0.180 Uiso 1 1 calc R . .
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
O1 Yb1 Yb2 49.00(8) . .
O1 Yb1 O4 113.34(12) . .
O1 Yb1 O7 134.20(11) . .
O1 Yb1 O8 80.95(11) . .
O1 Yb1 O10 75.75(11) . .
O1 Yb1 O17 75.69(11) . .
O1 Yb1 O19 143.00(12) . .
O1 Yb1 O20 87.73(11) . .
O1 Yb1 C24 107.58(12) . .
O4 Yb1 Yb2 64.52(8) . .
O4 Yb1 O7 97.55(11) . .
O4 Yb1 O8 137.00(12) . .
O4 Yb1 O19 76.36(11) . .
O4 Yb1 O20 144.49(11) . .
O4 Yb1 C24 119.09(12) . .
O7 Yb1 Yb2 146.03(8) . .
O7 Yb1 O8 53.91(9) . .
O7 Yb1 O19 74.89(11) . .
O7 Yb1 O20 85.34(12) . .
O7 Yb1 C24 27.02(10) . .
O8 Yb1 Yb2 119.33(7) . .
O8 Yb1 C24 26.89(10) . .
O10 Yb1 Yb2 63.70(8) . .
O10 Yb1 O4 80.23(12) . .
O10 Yb1 O7 145.20(10) . .
O10 Yb1 O8 142.15(10) . .
O10 Yb1 O17 128.15(11) . .
O10 Yb1 O19 70.83(10) . .
O10 Yb1 O20 77.77(12) . .
O10 Yb1 C24 154.47(12) . .
O17 Yb1 Yb2 64.82(8) . .
O17 Yb1 O4 72.79(11) . .
O17 Yb1 O7 82.74(11) . .
O17 Yb1 O8 72.21(11) . .
O17 Yb1 O19 138.79(10) . .
O17 Yb1 O20 142.27(11) . .
O17 Yb1 C24 76.11(12) . .
O19 Yb1 Yb2 123.33(8) . .
O19 Yb1 O8 117.29(11) . .
O19 Yb1 C24 96.34(12) . .
O20 Yb1 Yb2 126.45(8) . .
O20 Yb1 O8 71.84(11) . .
O20 Yb1 O19 70.25(10) . .
O20 Yb1 C24 77.10(13) . .
C24 Yb1 Yb2 137.82(9) . .
O2 Yb2 Yb1 71.27(8) . .
O2 Yb2 O13 82.99(11) . .
O2 Yb2 O14 127.62(11) . .
O2 Yb2 O21 70.83(11) . .
O2 Yb2 C1 19.53(11) . .
O2 Yb2 C47 106.64(12) . .
O5 Yb2 Yb1 60.05(8) . .
O5 Yb2 O2 131.03(11) . .
O5 Yb2 O11 77.19(11) . .
O5 Yb2 O13 131.74(11) . .
O5 Yb2 O14 78.18(11) . .
O5 Yb2 O21 141.98(11) . .
O5 Yb2 O22 79.79(11) . .
O5 Yb2 C1 112.24(11) . .
O5 Yb2 C47 105.27(11) . .
O11 Yb2 Yb1 60.71(8) . .
O11 Yb2 O2 74.95(11) . .
O11 Yb2 O13 82.45(11) . .
O11 Yb2 O14 71.61(11) . .
O11 Yb2 O21 140.09(10) . .
O11 Yb2 O22 141.37(11) . .
O11 Yb2 C1 70.90(11) . .
O11 Yb2 C47 77.07(12) . .
O13 Yb2 Yb1 139.04(8) . .
O13 Yb2 O14 53.85(9) . .
O13 Yb2 O21 73.68(11) . .
O13 Yb2 C1 101.26(10) . .
O13 Yb2 C47 26.83(10) . .
O14 Yb2 Yb1 121.15(7) . .
O14 Yb2 O21 115.13(11) . .
O14 Yb2 C1 137.24(11) . .
O14 Yb2 C47 27.10(10) . .
O16 Yb2 Yb1 59.09(8) . .
O16 Yb2 O2 84.38(11) . .
O16 Yb2 O5 75.67(11) . .
O16 Yb2 O11 119.76(11) . .
O16 Yb2 O13 150.32(10) . .
O16 Yb2 O14 147.63(10) . .
O16 Yb2 O21 76.82(11) . .
O16 Yb2 O22 83.24(12) . .
O16 Yb2 C1 71.56(11) . .
O16 Yb2 C47 162.35(12) . .
O21 Yb2 Yb1 123.43(8) . .
O21 Yb2 C1 82.80(11) . .
O21 Yb2 C47 93.52(11) . .
O22 Yb2 Yb1 129.32(8) . .
O22 Yb2 O2 141.94(11) . .
O22 Yb2 O13 90.39(12) . .
O22 Yb2 O14 73.59(11) . .
O22 Yb2 O21 71.34(11) . .
O22 Yb2 C1 147.41(11) . .
O22 Yb2 C47 79.65(13) . .
C1 Yb2 Yb1 52.20(7) . .
C47 Yb2 Yb1 137.05(9) . .
C47 Yb2 C1 122.45(12) . .
C1 O1 Yb1 171.7(3) . .
C1 O2 Yb2 123.2(2) . .
C13 O4 Yb1 140.8(3) . .
C13 O5 Yb2 149.7(3) . .
C24 O7 Yb1 95.5(3) . .
C24 O8 Yb1 91.1(2) . .
C36 O10 Yb1 141.4(3) . .
C36 O11 Yb2 146.2(3) . .
C47 O13 Yb2 94.9(3) . .
C47 O14 Yb2 92.3(2) . .
C59 O16 Yb2 150.8(3) . .
C59 O17 Yb1 139.9(3) . .
C70 O22 Yb2 141.9(3) . .
C70 N1 C71 120.2(5) . .
C70 N1 C72 122.7(5) . .
C71 N1 C72 116.9(5) . .
C73 N2 C74 121.0(6) . .
C73 N2 C75 125.5(6) . .
C74 N2 C75 113.4(6) . .
C76 N3 C77 110.7(7) . .
C76 N3 C78 130.9(8) . .
C77 N3 C78 118.4(6) . .
O1 C1 Yb2 85.5(2) . .
O1 C1 O2 122.1(4) . .
O1 C1 C2 119.8(4) . .
O2 C1 C2 118.1(4) . .
C2 C1 Yb2 153.7(3) . .
C3 C2 C1 118.0(4) . .
C3 C2 C11 119.6(4) . .
C11 C2 C1 122.4(4) . .
C2 C3 C4 120.7(4) . .
C3 C4 C5 121.2(4) . .
C3 C4 C9 118.5(4) . .
C5 C4 C9 120.3(4) . .
C6 C5 C4 120.5(5) . .
C5 C6 C7 119.5(5) . .
C8 C7 C6 122.6(5) . .
C7 C8 C9 120.7(4) . .
C4 C9 C8 116.4(4) . .
C10 C9 C4 120.3(4) . .
C10 C9 C8 123.2(4) . .
C9 C10 C12 121.5(4) . .
C11 C10 C9 118.2(4) . .
C11 C10 C12 120.2(4) . .
O3 C11 C2 120.8(3) . .
O3 C11 C10 117.8(4) . .
C10 C11 C2 121.2(4) . .
C10 C12 C22 112.7(4) . 4_666
O4 C13 O5 123.9(4) . .
O4 C13 C14 117.6(4) . .
O5 C13 C14 118.5(4) . .
C15 C14 C13 121.6(4) . .
C15 C14 C23 117.8(4) . .
C23 C14 C13 120.6(4) . .
C14 C15 C16 122.4(4) . .
C15 C16 C17 120.5(4) . .
C15 C16 C21 119.3(4) . .
C17 C16 C21 120.1(4) . .
C18 C17 C16 120.7(5) . .
C17 C18 C19 120.3(5) . .
C20 C19 C18 120.6(4) . .
C19 C20 C21 121.6(5) . .
C20 C21 C16 116.8(4) . .
C22 C21 C16 119.1(4) . .
C22 C21 C20 124.1(4) . .
C21 C22 C12 119.9(4) . 4_465
C23 C22 C12 120.3(4) . 4_465
C23 C22 C21 119.5(4) . .
O6 C23 C14 119.8(4) . .
O6 C23 C22 118.6(4) . .
C22 C23 C14 121.5(4) . .
O7 C24 Yb1 57.4(2) . .
O7 C24 C25 120.1(4) . .
O8 C24 Yb1 62.0(2) . .
O8 C24 O7 119.4(4) . .
O8 C24 C25 120.5(4) . .
C25 C24 Yb1 176.5(3) . .
C26 C25 C24 121.0(4) . .
C26 C25 C34 118.9(4) . .
C34 C25 C24 120.1(4) . .
C25 C26 C27 121.3(4) . .
C26 C27 C28 120.3(4) . .
C32 C27 C26 119.3(4) . .
C32 C27 C28 120.4(5) . .
C29 C28 C27 121.0(4) . .
C28 C29 C30 117.7(5) . .
C31 C30 C29 122.6(5) . .
C30 C31 C32 120.9(4) . .
C27 C32 C31 117.0(4) . .
C27 C32 C33 120.2(4) . .
C31 C32 C33 122.8(4) . .
C32 C33 C35 120.7(4) . .
C34 C33 C32 117.7(4) . .
C34 C33 C35 121.6(4) . .
O9 C34 C25 120.3(4) . .
O9 C34 C33 117.2(4) . .
C33 C34 C25 122.5(4) . .
C45 C35 C33 115.1(4) 2_655 .
O10 C36 O11 123.4(4) . .
O10 C36 C37 117.9(4) . .
O11 C36 C37 118.7(4) . .
C38 C37 C36 120.5(4) . .
C38 C37 C46 117.8(4) . .
C46 C37 C36 121.7(4) . .
C37 C38 C39 122.1(5) . .
C38 C39 C40 121.2(5) . .
C38 C39 C44 119.4(4) . .
C44 C39 C40 119.4(5) . .
C41 C40 C39 120.6(5) . .
C40 C41 C42 120.4(5) . .
C43 C42 C41 120.8(5) . .
C42 C43 C44 121.4(5) . .
C39 C44 C45 120.3(4) . .
C43 C44 C39 117.4(4) . .
C43 C44 C45 122.4(4) . .
C44 C45 C35 121.2(4) . 2_645
C46 C45 C35 121.3(4) . 2_645
C46 C45 C44 117.5(4) . .
O12 C46 C37 118.8(4) . .
O12 C46 C45 118.2(4) . .
C45 C46 C37 122.9(4) . .
O13 C47 Yb2 58.3(2) . .
O13 C47 O14 118.6(4) . .
O13 C47 C48 122.3(4) . .
O14 C47 Yb2 60.6(2) . .
O14 C47 C48 119.2(4) . .
C48 C47 Yb2 175.6(3) . .
C49 C48 C47 119.9(4) . .
C49 C48 C57 118.3(4) . .
C57 C48 C47 121.9(4) . .
C48 C49 C50 121.4(4) . .
C49 C50 C55 119.3(4) . .
C51 C50 C49 120.7(4) . .
C51 C50 C55 120.0(4) . .
C52 C51 C50 122.0(4) . .
C51 C52 C53 118.6(5) . .
C54 C53 C52 121.0(5) . .
C53 C54 C55 122.9(4) . .
C54 C55 C50 115.4(4) . .
C54 C55 C56 125.1(4) . .
C56 C55 C50 119.4(4) . .
C55 C56 C58 120.8(4) . .
C57 C56 C55 119.6(4) . .
C57 C56 C58 119.6(4) . .
O15 C57 C48 118.9(4) . .
O15 C57 C56 119.1(4) . .
C56 C57 C48 122.0(4) . .
C56 C58 C68 117.3(4) . 2_545
O16 C59 O17 122.7(4) . .
O16 C59 C60 119.4(4) . .
O17 C59 C60 118.0(4) . .
C61 C60 C59 119.1(5) . .
C61A C60 C59 119.3(6) . .
C61A C60 C69 118.4(6) . .
C69 C60 C59 121.0(4) . .
C69 C60 C61 119.7(6) . .
C62 C61 C60 118.8(8) . .
C60 C61A C62A 124.0(9) . .
C61 C62 C63 120.7(9) . .
C61 C62 C67 121.8(8) . .
C63 C62 C67 117.2(8) . .
C61A C62A C63A 126.4(10) . .
C61A C62A C67 115.5(8) . .
C63A C62A C67 118.0(9) . .
C64 C63 C62 121.1(10) . .
C64A C63A C62A 122.4(10) . .
C63 C64 C65 118.9(10) . .
C65A C64A C63A 121.2(10) . .
C66 C65 C64 123.2(10) . .
C64A C65A C66 118.2(9) . .
C65 C66 C67 118.6(6) . .
C67 C66 C65A 121.4(6) . .
C66 C67 C62 120.3(6) . .
C66 C67 C62A 117.5(6) . .
C68 C67 C62 117.7(6) . .
C68 C67 C62A 120.1(6) . .
C68 C67 C66 121.2(5) . .
C67 C68 C58 121.1(4) . 2
C69 C68 C58 120.1(4) . 2
C69 C68 C67 118.7(4) . .
O18 C69 C60 120.7(4) . .
O18 C69 C68 118.0(4) . .
C68 C69 C60 121.2(4) . .
O22 C70 N1 124.6(5) . .
O23 C73 N2 128.4(6) . .
O24 C76 N3 123.2(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 Yb2 4.3457(3) .
Yb1 O1 2.239(3) .
Yb1 O4 2.298(3) .
Yb1 O7 2.356(3) .
Yb1 O8 2.457(3) .
Yb1 O10 2.248(3) .
Yb1 O17 2.296(3) .
Yb1 O19 2.425(3) .
Yb1 O20 2.394(3) .
Yb1 C24 2.783(5) .
Yb2 O2 2.312(3) .
Yb2 O5 2.278(3) .
Yb2 O11 2.297(3) .
Yb2 O13 2.394(3) .
Yb2 O14 2.445(3) .
Yb2 O16 2.270(3) .
Yb2 O21 2.451(3) .
Yb2 O22 2.300(3) .
Yb2 C1 3.194(4) .
Yb2 C47 2.804(5) .
O1 C1 1.243(5) .
O2 C1 1.276(5) .
O3 C11 1.373(5) .
O4 C13 1.259(6) .
O5 C13 1.263(5) .
O6 C23 1.359(5) .
O7 C24 1.270(5) .
O8 C24 1.259(5) .
O9 C34 1.370(5) .
O10 C36 1.257(5) .
O11 C36 1.275(5) .
O12 C46 1.369(5) .
O13 C47 1.270(5) .
O14 C47 1.279(5) .
O15 C57 1.359(5) .
O16 C59 1.259(5) .
O17 C59 1.265(5) .
O18 C69 1.354(6) .
O22 C70 1.276(6) .
O23 C73 1.183(8) .
O24 C76 1.154(11) .
N1 C70 1.304(7) .
N1 C71 1.438(8) .
N1 C72 1.449(7) .
N2 C73 1.332(8) .
N2 C74 1.422(8) .
N2 C75 1.443(9) .
N3 C76 1.359(6) .
N3 C77 1.430(10) .
N3 C78 1.460(9) .
C1 C2 1.486(5) .
C2 C3 1.367(7) .
C2 C11 1.413(6) .
C3 C4 1.403(6) .
C4 C5 1.415(7) .
C4 C9 1.430(6) .
C5 C6 1.368(6) .
C6 C7 1.374(7) .
C7 C8 1.357(8) .
C8 C9 1.434(6) .
C9 C10 1.401(6) .
C10 C11 1.380(5) .
C10 C12 1.525(6) .
C12 C22 1.531(6) 4_666
C13 C14 1.505(6) .
C14 C15 1.365(6) .
C14 C23 1.445(7) .
C15 C16 1.405(5) .
C16 C17 1.428(6) .
C16 C21 1.434(6) .
C17 C18 1.345(6) .
C18 C19 1.408(7) .
C19 C20 1.377(6) .
C20 C21 1.414(6) .
C21 C22 1.407(6) .
C22 C12 1.531(6) 4_465
C22 C23 1.387(5) .
C24 C25 1.496(6) .
C25 C26 1.350(6) .
C25 C34 1.426(6) .
C26 C27 1.414(7) .
C27 C28 1.433(6) .
C27 C32 1.412(6) .
C28 C29 1.385(7) .
C29 C30 1.391(7) .
C30 C31 1.382(6) .
C31 C32 1.417(7) .
C32 C33 1.419(6) .
C33 C34 1.382(6) .
C33 C35 1.507(6) .
C35 C45 1.501(6) 2_655
C36 C37 1.464(6) .
C37 C38 1.368(7) .
C37 C46 1.448(6) .
C38 C39 1.397(7) .
C39 C40 1.437(7) .
C39 C44 1.427(7) .
C40 C41 1.338(8) .
C41 C42 1.407(8) .
C42 C43 1.365(7) .
C43 C44 1.414(7) .
C44 C45 1.433(6) .
C45 C35 1.501(6) 2_645
C45 C46 1.376(6) .
C47 C48 1.469(6) .
C48 C49 1.367(6) .
C48 C57 1.450(6) .
C49 C50 1.415(7) .
C50 C51 1.415(6) .
C50 C55 1.429(6) .
C51 C52 1.342(8) .
C52 C53 1.397(7) .
C53 C54 1.360(6) .
C54 C55 1.405(7) .
C55 C56 1.416(6) .
C56 C57 1.360(7) .
C56 C58 1.510(6) .
C58 C68 1.522(6) 2_545
C59 C60 1.509(7) .
C60 C61 1.410(10) .
C60 C61A 1.360(11) .
C60 C69 1.409(6) .
C61 C62 1.344(14) .
C61A C62A 1.407(14) .
C62 C63 1.420(14) .
C62 C67 1.457(11) .
C62A C63A 1.428(14) .
C62A C67 1.446(11) .
C63 C64 1.384(15) .
C63A C64A 1.375(15) .
C64 C65 1.415(15) .
C64A C65A 1.368(15) .
C65 C66 1.348(11) .
C65A C66 1.447(11) .
C66 C67 1.420(7) .
C67 C68 1.408(7) .
C68 C58 1.522(6) 2
C68 C69 1.388(7) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O2 0.82 1.91 2.621(4) 143.8 .
O6 H6 O5 0.82 1.83 2.539(4) 144.1 .
O6 H6 O22 0.82 2.58 3.209(4) 134.4 .
O9 H9 O8 0.82 1.83 2.563(4) 148.6 .
O12 H12 O11 0.82 1.91 2.628(5) 146.4 .
O12 H12 O14 0.82 2.60 3.262(5) 138.8 .
O15 H15 O14 0.82 1.81 2.555(4) 149.4 .
O18 H18 O17 0.82 1.83 2.544(5) 144.4 .
O19 H19A O21 0.85 2.23 2.977(4) 146.1 4_565
O19 H19B O13 0.85 2.24 2.813(4) 124.2 4_565
O21 H21A O24 0.87 1.92 2.745(8) 156.3 .
O21 H21B O25 0.88 2.01 2.726(13) 138.8 .
C70 H70 O14 0.93 2.55 3.046(6) 113.9 .
C73 H73 O9 0.93 2.53 3.456(7) 177.2 .
