#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:57:32 +0300 (Fri, 05 May 2023) $
#$Revision: 283154 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/82/1568205.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_1568205
loop_
_publ_author_name
'Alexander, Carlson'
'Thom, James A.'
'Kenwright, Alan M.'
'Christensen, Kirsten E.'
'Sørensen, Thomas Just'
'Faulkner, Stephen'
_publ_section_title
;
 Chelating chloride using binuclear lanthanide complexes in water.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1194
_journal_page_last               1204
_journal_paper_doi               10.1039/d2sc05417e
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C17 H27 N4 O7 Yb, 2(H2 O)'
_chemical_formula_sum            'C17 H31 N4 O9 Yb'
_chemical_formula_weight         608.49
_chemical_melting_point          ?
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2022-05-31
_audit_creation_method           'CRYSTALS_ver_*****_build_8199 '
_audit_update_record
;
2022-08-17 deposited with the CCDC.	2022-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.757(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8216(2)
_cell_length_b                   18.3994(3)
_cell_length_c                   11.1809(2)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.37
_cell_measurement_theta_min      4.75
_cell_volume                     2131.70(7)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_av_unetI/netI     0.030
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12304
_diffrn_reflns_theta_full        74.790
_diffrn_reflns_theta_max         76.317
_diffrn_reflns_theta_min         4.779
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.627
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.06
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.13
_refine_diff_density_min         -0.96
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0237
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.0017758
_refine_ls_shift/su_mean         0.0000323
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 4.42P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0653
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0653
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                4316
_reflns_number_total             4418
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.18
_oxford_diffrn_Wilson_scale      0.09
_oxford_refine_ls_scale          3.71(3)
_oxford_structure_analysis_title 7630-FaceIndex
_cod_data_source_file            d2sc05417e2.cif
_cod_data_source_block           Yb-pDO3A
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1568201--1568207.cif.
;
_cod_original_cell_volume        2131.71(7)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               1568205
_oxford_refine_reflns_threshold_expression I>-10.0\s(I)
_refine_ls_r_factor_ref          0.0258
_reflns_number_all               4417
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Yb1 Yb 0.611995(12) 0.320566(7) 0.728498(12) 0.0103 1.0000 Uani . . . . . .
N2 N 0.7596(2) 0.43036(13) 0.7873(2) 0.0138 1.0000 Uani . . . . . .
C3 C 0.8936(3) 0.40941(17) 0.7900(3) 0.0184 1.0000 Uani . . . . . .
C4 C 0.8975(3) 0.35814(16) 0.6847(3) 0.0171 1.0000 Uani . . . . . .
N5 N 0.8228(2) 0.29069(13) 0.6887(2) 0.0137 1.0000 Uani . . . . . .
C6 C 0.9001(3) 0.24229(17) 0.7898(3) 0.0167 1.0000 Uani . . . . . .
C7 C 0.8190(3) 0.18189(15) 0.8198(3) 0.0153 1.0000 Uani . . . . . .
N8 N 0.7104(2) 0.21259(13) 0.8610(2) 0.0132 1.0000 Uani . . . . . .
C9 C 0.7598(3) 0.23309(16) 0.9945(3) 0.0161 1.0000 Uani . . . . . .
C10 C 0.6723(3) 0.28459(16) 1.0362(3) 0.0156 1.0000 Uani . . . . . .
N11 N 0.6509(2) 0.35320(13) 0.9611(2) 0.0137 1.0000 Uani . . . . . .
C12 C 0.7657(3) 0.40091(17) 1.0046(3) 0.0177 1.0000 Uani . . . . . .
C13 C 0.7621(3) 0.46123(16) 0.9114(3) 0.0180 1.0000 Uani . . . . . .
C14 C 0.7092(3) 0.48492(16) 0.6890(3) 0.0186 1.0000 Uani . . . . . .
C15 C 0.6491(3) 0.45203(17) 0.5601(3) 0.0197 1.0000 Uani . . . . . .
O16 O 0.6404(3) 0.49226(15) 0.4694(2) 0.0395 1.0000 Uani . . . . . .
O17 O 0.6103(2) 0.38669(12) 0.55514(19) 0.0172 1.0000 Uani . . . . . .
C18 C 0.7928(3) 0.25276(17) 0.5672(3) 0.0172 1.0000 Uani . . . . . .
C19 C 0.6690(3) 0.20801(17) 0.5387(3) 0.0164 1.0000 Uani . . . . . .
O20 O 0.6552(2) 0.15573(14) 0.4673(2) 0.0267 1.0000 Uani . . . . . .
O21 O 0.58348(19) 0.22958(11) 0.59004(19) 0.0154 1.0000 Uani . . . . . .
C22 C 0.6048(3) 0.15860(16) 0.8427(3) 0.0166 1.0000 Uani . . . . . .
C23 C 0.4714(3) 0.19303(16) 0.8221(3) 0.0148 1.0000 Uani . . . . . .
O24 O 0.3839(2) 0.15500(12) 0.8383(2) 0.0237 1.0000 Uani . . . . . .
O25 O 0.45908(18) 0.25872(11) 0.78420(19) 0.0148 1.0000 Uani . . . . . .
C26 C 0.5332(3) 0.38985(16) 0.9764(3) 0.0170 1.0000 Uani . . . . . .
C27 C 0.5441(3) 0.40632(17) 1.1080(3) 0.0197 1.0000 Uani . . . . . .
C28 C 0.5605(3) 0.41703(19) 1.2151(3) 0.0251 1.0000 Uani . . . . . .
O29 O 0.44413(19) 0.39929(11) 0.6966(2) 0.0176 1.0000 Uani . . . . . .
H31 H 0.9392 0.4540 0.7805 0.0223 1.0000 Uiso R . . . . .
H32 H 0.9374 0.3875 0.8702 0.0216 1.0000 Uiso R . . . . .
H41 H 0.9863 0.3467 0.6945 0.0201 1.0000 Uiso R . . . . .
H42 H 0.8630 0.3831 0.6066 0.0198 1.0000 Uiso R . . . . .
H61 H 0.9335 0.2720 0.8627 0.0204 1.0000 Uiso R . . . . .
H62 H 0.9722 0.2221 0.7642 0.0203 1.0000 Uiso R . . . . .
H71 H 0.8732 0.1522 0.8858 0.0180 1.0000 Uiso R . . . . .
H72 H 0.7842 0.1522 0.7470 0.0174 1.0000 Uiso R . . . . .
H91 H 0.8437 0.2554 1.0086 0.0197 1.0000 Uiso R . . . . .
H92 H 0.7685 0.1899 1.0444 0.0193 1.0000 Uiso R . . . . .
H101 H 0.7107 0.2950 1.1230 0.0192 1.0000 Uiso R . . . . .
H102 H 0.5902 0.2602 1.0252 0.0190 1.0000 Uiso R . . . . .
H121 H 0.7675 0.4214 1.0848 0.0212 1.0000 Uiso R . . . . .
H122 H 0.8423 0.3718 1.0156 0.0208 1.0000 Uiso R . . . . .
H131 H 0.8368 0.4918 0.9428 0.0226 1.0000 Uiso R . . . . .
H132 H 0.6861 0.4912 0.9033 0.0215 1.0000 Uiso R . . . . .
H141 H 0.7769 0.5188 0.6853 0.0238 1.0000 Uiso R . . . . .
H142 H 0.6418 0.5119 0.7107 0.0231 1.0000 Uiso R . . . . .
H181 H 0.8649 0.2219 0.5672 0.0213 1.0000 Uiso R . . . . .
H182 H 0.7823 0.2881 0.5014 0.0208 1.0000 Uiso R . . . . .
H221 H 0.6212 0.1281 0.9139 0.0202 1.0000 Uiso R . . . . .
H222 H 0.5992 0.1302 0.7679 0.0198 1.0000 Uiso R . . . . .
H261 H 0.5189 0.4337 0.9301 0.0202 1.0000 Uiso R . . . . .
H262 H 0.4610 0.3588 0.9417 0.0198 1.0000 Uiso R . . . . .
H292 H 0.4168 0.4290 0.6412 0.0265 1.0000 Uiso R . . . . .
H291 H 0.3858 0.3991 0.7276 0.0266 1.0000 Uiso R . . . . .
H281 H 0.5766 0.4272 1.2991 0.0304 1.0000 Uiso R . . . . .
O30 O 0.2287(7) 0.3944(5) 0.7594(8) 0.0354 0.647(15) Uani . . P 1 1 .
O130 O 0.2514(13) 0.4176(8) 0.7992(14) 0.0354 0.353(15) Uani . . P 1 2 .
O131 O 0.8894(5) 0.4893(3) 0.3925(6) 0.0272 0.567(7) Uani . . P 2 1 .
O132 O 0.9308(7) 0.4928(4) 0.3630(8) 0.0272 0.433(7) Uani . . P 2 2 .
H1311 H 0.8120 0.4904 0.4165 0.0321 0.567(7) Uiso R . P 2 1 .
H1321 H 0.8556 0.4927 0.3907 0.0321 0.433(7) Uiso R . P 2 2 .
H301 H 0.2041 0.3775 0.8295 0.0406 0.647(15) Uiso R . P 1 1 .
H1301 H 0.2186 0.3922 0.8575 0.0406 0.353(15) Uiso R . P 1 2 .
H1312 H 0.8881 0.4389 0.3734 0.0321 0.567(7) Uiso R . P 2 1 .
H1322 H 0.9154 0.4420 0.3544 0.0321 0.433(7) Uiso R . P 2 2 .
H1302 H 0.1904 0.4483 0.7439 0.0406 0.353(15) Uiso R . P 1 2 .
H302 H 0.1894 0.4341 0.7079 0.0406 0.647(15) Uiso R . P 1 1 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Yb -7.2108 4.4329 28.6641 1.9889 15.4345 0.2571 15.3087 10.6647 2.9896 100.4170
7.5667 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
K 0.3868 1.0657 8.2186 12.7949 7.4398 0.7748 1.0519 213.1870 0.8659 41.6841
1.4228 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . Yb1 . N5 . 71.59(8) yes
N2 . Yb1 . N8 . 110.27(7) yes
N5 . Yb1 . N8 . 71.33(8) yes
N2 . Yb1 . N11 . 69.31(8) yes
N5 . Yb1 . N11 . 109.70(7) yes
N8 . Yb1 . N11 . 70.93(8) yes
N2 . Yb1 . O17 . 69.32(8) yes
N5 . Yb1 . O17 . 75.58(7) yes
N8 . Yb1 . O17 . 144.71(8) yes
N11 . Yb1 . O17 . 133.61(8) yes
N2 . Yb1 . O21 . 136.38(7) yes
N5 . Yb1 . O21 . 70.40(7) yes
N8 . Yb1 . O21 . 76.58(7) yes
N11 . Yb1 . O21 . 145.04(8) yes
O17 . Yb1 . O21 . 81.13(7) yes
N2 . Yb1 . O25 . 142.33(8) yes
N5 . Yb1 . O25 . 136.13(7) yes
N8 . Yb1 . O25 . 69.97(7) yes
N11 . Yb1 . O25 . 75.95(7) yes
O17 . Yb1 . O25 . 132.92(7) yes
N2 . Yb1 . O29 . 87.03(7) yes
N5 . Yb1 . O29 . 147.11(7) yes
N8 . Yb1 . O29 . 141.08(7) yes
N11 . Yb1 . O29 . 84.29(7) yes
O17 . Yb1 . O29 . 73.55(7) yes
O21 . Yb1 . O25 . 81.19(7) yes
O21 . Yb1 . O29 . 115.08(7) yes
O25 . Yb1 . O29 . 75.27(7) yes
Yb1 . N2 . C3 . 109.54(17) yes
Yb1 . N2 . C13 . 112.63(16) yes
C3 . N2 . C13 . 108.8(2) yes
Yb1 . N2 . C14 . 106.18(17) yes
C3 . N2 . C14 . 109.9(2) yes
C13 . N2 . C14 . 109.8(2) yes
N2 . C3 . C4 . 112.9(2) yes
N2 . C3 . H31 . 107.4 no
C4 . C3 . H31 . 108.0 no
N2 . C3 . H32 . 109.7 no
C4 . C3 . H32 . 109.9 no
H31 . C3 . H32 . 108.7 no
C3 . C4 . N5 . 111.0(2) yes
C3 . C4 . H41 . 107.4 no
N5 . C4 . H41 . 110.4 no
C3 . C4 . H42 . 108.5 no
N5 . C4 . H42 . 110.7 no
H41 . C4 . H42 . 108.8 no
C4 . N5 . Yb1 . 110.60(17) yes
C4 . N5 . C6 . 109.2(2) yes
Yb1 . N5 . C6 . 109.64(16) yes
C4 . N5 . C18 . 110.1(2) yes
Yb1 . N5 . C18 . 107.28(16) yes
C6 . N5 . C18 . 110.0(2) yes
N5 . C6 . C7 . 111.9(2) yes
N5 . C6 . H61 . 107.2 no
C7 . C6 . H61 . 109.3 no
N5 . C6 . H62 . 108.9 no
C7 . C6 . H62 . 110.4 no
H61 . C6 . H62 . 109.1 no
C6 . C7 . N8 . 110.4(2) yes
C6 . C7 . H71 . 108.8 no
N8 . C7 . H71 . 109.6 no
C6 . C7 . H72 . 109.9 no
N8 . C7 . H72 . 108.9 no
H71 . C7 . H72 . 109.1 no
C7 . N8 . Yb1 . 110.73(16) yes
C7 . N8 . C9 . 108.7(2) yes
Yb1 . N8 . C9 . 111.08(16) yes
C7 . N8 . C22 . 110.4(2) yes
Yb1 . N8 . C22 . 105.57(16) yes
C9 . N8 . C22 . 110.4(2) yes
N8 . C9 . C10 . 113.3(2) yes
N8 . C9 . H91 . 108.7 no
C10 . C9 . H91 . 109.2 no
N8 . C9 . H92 . 108.7 no
C10 . C9 . H92 . 107.9 no
H91 . C9 . H92 . 109.1 no
C9 . C10 . N11 . 111.5(2) yes
C9 . C10 . H101 . 108.1 no
N11 . C10 . H101 . 110.6 no
C9 . C10 . H102 . 107.7 no
N11 . C10 . H102 . 109.3 no
H101 . C10 . H102 . 109.6 no
C10 . N11 . Yb1 . 108.83(17) yes
C10 . N11 . C12 . 109.6(2) yes
Yb1 . N11 . C12 . 110.25(17) yes
C10 . N11 . C26 . 108.4(2) yes
Yb1 . N11 . C26 . 108.85(16) yes
C12 . N11 . C26 . 110.9(2) yes
N11 . C12 . C13 . 110.8(2) yes
N11 . C12 . H121 . 109.1 no
C13 . C12 . H121 . 109.9 no
N11 . C12 . H122 . 108.7 no
C13 . C12 . H122 . 110.2 no
H121 . C12 . H122 . 108.2 no
C12 . C13 . N2 . 110.5(2) yes
C12 . C13 . H131 . 108.9 no
N2 . C13 . H131 . 110.4 no
C12 . C13 . H132 . 109.4 no
N2 . C13 . H132 . 109.9 no
H131 . C13 . H132 . 107.6 no
N2 . C14 . C15 . 113.6(2) yes
N2 . C14 . H141 . 110.3 no
C15 . C14 . H141 . 109.6 no
N2 . C14 . H142 . 107.9 no
C15 . C14 . H142 . 107.0 no
H141 . C14 . H142 . 108.2 no
C14 . C15 . O16 . 116.6(3) yes
C14 . C15 . O17 . 117.6(3) yes
O16 . C15 . O17 . 125.8(3) yes
C15 . O17 . Yb1 . 123.07(19) yes
N5 . C18 . C19 . 113.2(2) yes
N5 . C18 . H181 . 108.3 no
C19 . C18 . H181 . 110.1 no
N5 . C18 . H182 . 109.2 no
C19 . C18 . H182 . 107.5 no
H181 . C18 . H182 . 108.4 no
C18 . C19 . O20 . 119.5(3) yes
C18 . C19 . O21 . 116.3(2) yes
O20 . C19 . O21 . 124.2(3) yes
C19 . O21 . Yb1 . 124.48(18) yes
N8 . C22 . C23 . 113.5(2) yes
N8 . C22 . H221 . 109.3 no
C23 . C22 . H221 . 108.2 no
N8 . C22 . H222 . 109.4 no
C23 . C22 . H222 . 105.7 no
H221 . C22 . H222 . 110.7 no
C22 . C23 . O24 . 118.3(3) yes
C22 . C23 . O25 . 116.5(2) yes
O24 . C23 . O25 . 125.2(3) yes
C23 . O25 . Yb1 . 124.01(18) yes
N11 . C26 . C27 . 112.4(2) yes
N11 . C26 . H261 . 109.4 no
C27 . C26 . H261 . 108.9 no
N11 . C26 . H262 . 107.9 no
C27 . C26 . H262 . 110.5 no
H261 . C26 . H262 . 107.6 no
C26 . C27 . C28 . 175.6(3) yes
C27 . C28 . H281 . 177.1 no
Yb1 . O29 . H292 . 130.2 no
Yb1 . O29 . H291 . 128.5 no
H292 . O29 . H291 . 99.9 no
H301 . O30 . H302 . 124.7 no
H1301 . O130 . H1302 . 114.3 no
H1311 . O131 . H1312 . 97.3 no
H1321 . O132 . H1322 . 83.6 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Yb1 . N2 . 2.542(2) yes
Yb1 . N5 . 2.508(2) yes
Yb1 . N8 . 2.523(2) yes
Yb1 . N11 . 2.583(2) yes
Yb1 . O17 . 2.284(2) yes
Yb1 . O21 . 2.240(2) yes
Yb1 . O25 . 2.2395(19) yes
Yb1 . O29 . 2.270(2) yes
N2 . C3 . 1.492(3) yes
N2 . C13 . 1.492(4) yes
N2 . C14 . 1.472(4) yes
C3 . C4 . 1.518(4) yes
C3 . H31 . 0.978 no
C3 . H32 . 0.973 no
C4 . N5 . 1.488(4) yes
C4 . H41 . 0.958 no
C4 . H42 . 0.962 no
N5 . C6 . 1.492(4) yes
N5 . C18 . 1.478(4) yes
C6 . C7 . 1.512(4) yes
C6 . H61 . 0.960 no
C6 . H62 . 0.978 no
C7 . N8 . 1.491(4) yes
C7 . H71 . 0.968 no
C7 . H72 . 0.963 no
N8 . C9 . 1.483(4) yes
N8 . C22 . 1.484(3) yes
C9 . C10 . 1.506(4) yes
C9 . H91 . 0.967 no
C9 . H92 . 0.960 no
C10 . N11 . 1.497(4) yes
C10 . H101 . 0.959 no
C10 . H102 . 0.971 no
N11 . C12 . 1.484(4) yes
N11 . C26 . 1.495(4) yes
C12 . C13 . 1.515(4) yes
C12 . H121 . 0.968 no
C12 . H122 . 0.964 no
C13 . H131 . 0.964 no
C13 . H132 . 0.972 no
C14 . C15 . 1.525(4) yes
C14 . H141 . 0.972 no
C14 . H142 . 0.970 no
C15 . O16 . 1.237(4) yes
C15 . O17 . 1.269(4) yes
C18 . C19 . 1.526(4) yes
C18 . H181 . 0.965 no
C18 . H182 . 0.964 no
C19 . O20 . 1.232(4) yes
C19 . O21 . 1.285(4) yes
C22 . C23 . 1.532(4) yes
C22 . H221 . 0.947 no
C22 . H222 . 0.973 no
C23 . O24 . 1.232(4) yes
C23 . O25 . 1.275(4) yes
C26 . C27 . 1.473(4) yes
C26 . H261 . 0.947 no
C26 . H262 . 0.955 no
C27 . C28 . 1.176(5) yes
C28 . H281 . 0.924 no
O29 . H292 . 0.816 no
O29 . H291 . 0.803 no
O30 . H301 . 0.950 no
O30 . H302 . 0.950 no
O130 . H1301 . 0.950 no
O130 . H1302 . 0.950 no
O131 . H1311 . 0.950 no
O131 . H1312 . 0.950 no
O132 . H1321 . 0.950 no
O132 . H1322 . 0.950 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C3 . H32 . O20 3_555 134 0.97 2.43 3.185(4) yes
C4 . H42 . C15 . 121 0.96 2.56 3.161(4) yes
C6 . H61 . O21 3_555 143 0.96 2.59 3.411(4) yes
C7 . H72 . C19 . 121 0.96 2.52 3.131(4) yes
C9 . H91 . O21 3_555 159 0.97 2.50 3.424(4) yes
C10 . H102 . C23 . 123 0.97 2.58 3.209(4) yes
C26 . H262 . O25 . 124 0.95 2.54 3.176(4) yes
O29 . H292 . O16 2_666 172 0.82 1.89 2.699(4) yes
O29 . H291 . O30 . 166 0.80 1.84 2.623(4) yes
O29 . H291 . O130 . 169 0.80 1.88 2.675(4) yes
C28 . H281 . O16 1_556 156 0.92 2.19 3.055(4) yes
O131 . H1311 . O16 . 180 0.95 2.11 3.056(4) yes
O30 . H301 . O20 3_455 180 0.95 1.87 2.820(4) yes
O130 . H301 . O20 3_455 144 1.01 1.87 2.750(4) yes
O30 . H1301 . O20 3_455 147 1.13 1.80 2.820(4) yes
O130 . H1301 . O20 3_455 180 0.95 1.80 2.750(4) yes
O131 . H1312 . O24 3_554 179 0.95 1.77 2.720(4) yes
O132 . H1312 . O24 3_554 146 1.11 1.77 2.766(4) yes
O131 . H1322 . O24 3_554 143 1.04 1.82 2.720(4) yes
O132 . H1322 . O24 3_554 179 0.95 1.82 2.766(4) yes
O30 . H1302 . O131 2_666 139 1.07 1.91 2.801(4) yes
O130 . H1302 . O131 2_666 162 0.95 1.91 2.823(4) yes
O30 . H1302 . O132 2_666 145 1.07 1.85 2.791(4) yes
O130 . H1302 . O132 2_666 179 0.95 1.85 2.799(4) yes
O30 . H302 . O131 2_666 179 0.95 1.85 2.801(4) yes
O130 . H302 . O131 2_666 146 1.09 1.85 2.823(4) yes
O30 . H302 . O132 2_666 160 0.95 1.88 2.791(4) yes
O130 . H302 . O132 2_666 139 1.09 1.88 2.799(4) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-5 12 11 x .
