#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/40/2224000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2224000
loop_
_publ_author_name
'Liu, Jian-Feng'
'Liu, Jia-Lu'
'Zhao, Guo-Liang'
_publ_section_title
;Bis[6-methoxy-2-[(4-methylphenyl)iminiomethyl]phenolate-κO¹]tris(nitrato-κ²O,O')ytterbium(III)
 monohydrate
;
_journal_coeditor_code           SI2199
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1385
_journal_page_last               m1386
_journal_paper_doi               10.1107/S1600536809041361
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Yb (N O3)3 (C15 H15 N O2)2], H2 O'
_chemical_formula_moiety         'C30 H30 N5 O13 Yb, H2 O'
_chemical_formula_sum            'C30 H32 N5 O14 Yb'
_chemical_formula_weight         859.65
_chemical_name_systematic
;
Bis[6-methoxy-2-[(4-methylphenyl)iminiomethyl]phenolate-
κO¹]tris(nitrato-κ²O,O')ytterbium(III)
monohydrate
;
_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                97.3410(10)
_cell_angle_beta                 101.9290(10)
_cell_angle_gamma                106.5930(10)
_cell_formula_units_Z            2
_cell_length_a                   9.68780(10)
_cell_length_b                   9.9210(2)
_cell_length_c                   18.5998(3)
_cell_measurement_reflns_used    9270
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.19
_cell_volume                     1642.63(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24571
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    2.924
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.095
_refine_diff_density_max         1.883
_refine_diff_density_min         -0.764
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7543
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0562P)²+0.3718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                6122
_reflns_number_total             7543
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            si2199.cif
_cod_data_source_block           I
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2224000
_cod_database_fobs_code          2224000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb Yb 0.968710(17) 0.805760(19) 0.249140(10) 0.04617(8) Uani d . 1 . .
N N1 1.4545(4) 1.0479(4) 0.27759(19) 0.0459(8) Uani d . 1 . .
H H1A 1.3655 1.0118 0.2820 0.055 Uiso calc R 1 . .
N N2 0.5165(4) 0.4795(4) 0.22488(19) 0.0456(8) Uani d . 1 . .
H H2A 0.6045 0.5268 0.2226 0.055 Uiso calc R 1 . .
N N3 0.8386(5) 0.7186(5) 0.0937(2) 0.0606(10) Uani d . 1 . .
N N4 1.1154(5) 0.7510(6) 0.3852(3) 0.0664(12) Uani d . 1 . .
N N5 0.9364(6) 1.0733(5) 0.2322(3) 0.0681(12) Uani d . 1 . .
O O1 1.2019(3) 0.8427(3) 0.24032(17) 0.0530(8) Uani d . 1 . .
O O2 1.0387(3) 0.5841(4) 0.1676(2) 0.0643(9) Uani d . 1 . .
O O3 0.7601(3) 0.7075(3) 0.28207(17) 0.0517(7) Uani d . 1 . .
O O4 0.8875(3) 0.9622(4) 0.36941(19) 0.0654(9) Uani d . 1 . .
O O5 0.7806(3) 0.6609(4) 0.14198(19) 0.0614(9) Uani d . 1 . .
O O6 0.9582(4) 0.8237(4) 0.12055(19) 0.0621(8) Uani d . 1 . .
O O7 0.7843(6) 0.6766(5) 0.0273(2) 0.0980(14) Uani d . 1 . .
O O8 1.1297(5) 0.8765(5) 0.3772(2) 0.0729(10) Uani d . 1 . .
O O9 1.0374(4) 0.6518(4) 0.3277(2) 0.0716(10) Uani d . 1 . .
O O10 1.1715(5) 0.7193(5) 0.4431(2) 0.0904(13) Uani d . 1 . .
O O11 0.8255(4) 0.9634(4) 0.2118(2) 0.0700(9) Uani d . 1 . .
O O12 1.0607(4) 1.0550(3) 0.2605(2) 0.0611(9) Uani d . 1 . .
O O13 0.9282(6) 1.1912(5) 0.2263(3) 0.1144(18) Uani d . 1 . .
C C1 1.3997(4) 0.8384(5) 0.1834(2) 0.0429(9) Uani d . 1 . .
C C2 1.2576(4) 0.7763(5) 0.1938(2) 0.0439(9) Uani d . 1 . .
C C3 1.1733(5) 0.6369(5) 0.1516(2) 0.0480(10) Uani d . 1 . .
C C4 1.2283(5) 0.5683(5) 0.1010(3) 0.0554(11) Uani d . 1 . .
H H4A 1.1713 0.4774 0.0732 0.067 Uiso calc R 1 . .
C C5 1.3693(6) 0.6341(5) 0.0912(3) 0.0600(12) Uani d . 1 . .
H H5A 1.4049 0.5870 0.0563 0.072 Uiso calc R 1 . .
C C6 1.4543(5) 0.7647(5) 0.1316(2) 0.0527(11) Uani d . 1 . .
H H6A 1.5490 0.8065 0.1255 0.063 Uiso calc R 1 . .
C C7 1.4944(5) 0.9742(5) 0.2276(2) 0.0467(10) Uani d . 1 . .
H H7A 1.5889 1.0115 0.2203 0.056 Uiso calc R 1 . .
C C8 0.9538(7) 0.4397(6) 0.1344(4) 0.092(2) Uani d . 1 . .
H H8A 1.0138 0.3791 0.1452 0.139 Uiso calc R 1 . .
H H8B 0.9214 0.4305 0.0811 0.139 Uiso calc R 1 . .
H H8C 0.8685 0.4114 0.1544 0.139 Uiso calc R 1 . .
C C9 1.5409(5) 1.1810(4) 0.3256(2) 0.0456(9) Uani d . 1 . .
C C10 1.6779(5) 1.2602(5) 0.3190(3) 0.0576(11) Uani d . 1 . .
H H10A 1.7168 1.2282 0.2810 0.069 Uiso calc R 1 . .
C C11 1.7572(5) 1.3869(5) 0.3689(3) 0.0619(12) Uani d . 1 . .
H H11A 1.8502 1.4395 0.3643 0.074 Uiso calc R 1 . .
C C12 1.7019(6) 1.4379(5) 0.4256(3) 0.0603(12) Uani d . 1 . .
C C13 1.5647(6) 1.3591(6) 0.4309(3) 0.0721(15) Uani d . 1 . .
H H13A 1.5257 1.3921 0.4686 0.087 Uiso calc R 1 . .
C C14 1.4825(6) 1.2312(6) 0.3812(3) 0.0673(14) Uani d . 1 . .
H H14A 1.3888 1.1795 0.3853 0.081 Uiso calc R 1 . .
C C15 1.7903(7) 1.5764(6) 0.4809(3) 0.0851(18) Uani d . 1 . .
H H15A 1.7900 1.5618 0.5309 0.128 Uiso calc R 1 . .
H H15B 1.7462 1.6492 0.4705 0.128 Uiso calc R 1 . .
H H15C 1.8910 1.6061 0.4764 0.128 Uiso calc R 1 . .
C C16 0.5417(4) 0.6699(5) 0.3259(2) 0.0442(9) Uani d . 1 . .
C C17 0.6855(4) 0.7534(5) 0.3255(2) 0.0424(9) Uani d . 1 . .
C C18 0.7486(5) 0.8889(5) 0.3747(2) 0.0481(10) Uani d . 1 . .
C C19 0.6746(5) 0.9362(5) 0.4222(3) 0.0569(11) Uani d . 1 . .
H H19A 0.7185 1.0252 0.4544 0.068 Uiso calc R 1 . .
C C20 0.5325(6) 0.8503(6) 0.4224(3) 0.0696(15) Uani d . 1 . .
H H20A 0.4826 0.8825 0.4550 0.083 Uiso calc R 1 . .
C C21 0.4670(5) 0.7214(5) 0.3758(3) 0.0602(12) Uani d . 1 . .
H H21A 0.3720 0.6658 0.3762 0.072 Uiso calc R 1 . .
C C22 0.4648(5) 0.5359(5) 0.2758(2) 0.0476(10) Uani d . 1 . .
H H22A 0.3708 0.4851 0.2798 0.057 Uiso calc R 1 . .
C C23 0.9660(6) 1.0991(5) 0.4183(3) 0.0681(14) Uani d . 1 . .
H H23A 0.9765 1.0881 0.4695 0.102 Uiso calc R 1 . .
H H23B 0.9111 1.1644 0.4085 0.102 Uiso calc R 1 . .
H H23C 1.0628 1.1363 0.4097 0.102 Uiso calc R 1 . .
C C24 0.4433(4) 0.3477(4) 0.1723(2) 0.0443(9) Uani d . 1 . .
C C25 0.3097(5) 0.2547(5) 0.1744(3) 0.0531(11) Uani d . 1 . .
H H25A 0.2642 0.2759 0.2118 0.064 Uiso calc R 1 . .
C C26 0.2433(5) 0.1309(5) 0.1216(3) 0.0589(12) Uani d . 1 . .
H H26A 0.1524 0.0688 0.1235 0.071 Uiso calc R 1 . .
C C27 0.3079(6) 0.0956(5) 0.0654(3) 0.0590(12) Uani d . 1 . .
C C28 0.4427(6) 0.1890(6) 0.0646(3) 0.0708(14) Uani d . 1 . .
H H28A 0.4887 0.1667 0.0277 0.085 Uiso calc R 1 . .
C C29 0.5122(5) 0.3158(6) 0.1174(3) 0.0628(13) Uani d . 1 . .
H H29A 0.6033 0.3780 0.1158 0.075 Uiso calc R 1 . .
C C30 0.2304(5) -0.0412(5) 0.0060(3) 0.0803(16) Uani d . 1 . .
H H30A 0.1376 -0.0919 0.0155 0.121 Uiso calc R 1 . .
H H30B 0.2930 -0.1009 0.0077 0.121 Uiso calc R 1 . .
H H30C 0.2117 -0.0171 -0.0427 0.121 Uiso calc R 1 . .
O O1W 0.1609(5) 0.4096(5) 0.3221(3) 0.207(4) Uani d RD 1 . .
H H1WB 0.086(11) 0.330(10) 0.300(8) 0.310 Uiso d D 1 . .
H H1WA 0.117(14) 0.466(10) 0.342(5) 0.310 Uiso d D 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Yb O1 . . 157.78(13) ?
O3 Yb O12 . . 119.91(11) ?
O1 Yb O12 . . 77.05(11) ?
O3 Yb O5 . . 70.20(11) ?
O1 Yb O5 . . 115.39(10) ?
O12 Yb O5 . . 120.65(13) ?
O3 Yb O9 . . 77.22(12) ?
O1 Yb O9 . . 80.67(12) ?
O12 Yb O9 . . 131.26(14) ?
O5 Yb O9 . . 108.04(14) ?
O3 Yb O6 . . 119.78(11) ?
O1 Yb O6 . . 75.37(11) ?
O12 Yb O6 . . 79.10(12) ?
O5 Yb O6 . . 53.28(11) ?
O9 Yb O6 . . 135.12(13) ?
O3 Yb O11 . . 78.88(12) ?
O1 Yb O11 . . 123.06(12) ?
O12 Yb O11 . . 53.16(12) ?
O5 Yb O11 . . 76.57(13) ?
O9 Yb O11 . . 152.18(13) ?
O6 Yb O11 . . 70.21(12) ?
O3 Yb O8 . . 95.26(13) ?
O1 Yb O8 . . 72.75(12) ?
O12 Yb O8 . . 79.24(14) ?
O5 Yb O8 . . 159.19(15) ?
O9 Yb O8 . . 52.78(14) ?
O6 Yb O8 . . 144.64(13) ?
O11 Yb O8 . . 116.21(13) ?
O3 Yb N5 . . 99.59(12) ?
O1 Yb N5 . . 100.65(13) ?
O12 Yb N5 . . 26.97(13) ?
O5 Yb N5 . . 98.56(14) ?
O9 Yb N5 . . 149.93(15) ?
O6 Yb N5 . . 72.70(12) ?
O11 Yb N5 . . 26.20(13) ?
O8 Yb N5 . . 98.52(15) ?
O3 Yb N3 . . 95.23(12) ?
O1 Yb N3 . . 95.27(12) ?
O12 Yb N3 . . 100.83(13) ?
O5 Yb N3 . . 26.55(11) ?
O9 Yb N3 . . 124.08(14) ?
O6 Yb N3 . . 26.74(11) ?
O11 Yb N3 . . 72.08(12) ?
O8 Yb N3 . . 167.78(12) ?
N5 Yb N3 . . 85.88(13) ?
O3 Yb O2 . . 108.26(10) ?
O1 Yb O2 . . 60.78(10) ?
O12 Yb O2 . . 130.25(10) ?
O5 Yb O2 . . 63.94(11) ?
O9 Yb O2 . . 68.91(13) ?
O6 Yb O2 . . 66.31(11) ?
O11 Yb O2 . . 133.11(12) ?
O8 Yb O2 . . 109.30(11) ?
N5 Yb O2 . . 137.96(11) ?
N3 Yb O2 . . 61.23(11) ?
O3 Yb N4 . . 85.22(12) ?
O1 Yb N4 . . 75.93(11) ?
O12 Yb N4 . . 105.01(15) ?
O5 Yb N4 . . 134.23(15) ?
O9 Yb N4 . . 26.82(13) ?
O6 Yb N4 . . 149.20(11) ?
O11 Yb N4 . . 136.87(13) ?
O8 Yb N4 . . 25.98(13) ?
N5 Yb N4 . . 123.86(15) ?
N3 Yb N4 . . 149.85(14) ?
O2 Yb N4 . . 89.92(12) ?
C7 N1 C9 . . 127.4(4) ?
C7 N1 H1A . . 116.3 ?
C9 N1 H1A . . 116.3 ?
C22 N2 C24 . . 127.0(3) ?
C22 N2 H2A . . 116.5 ?
C24 N2 H2A . . 116.5 ?
O7 N3 O5 . . 122.4(5) ?
O7 N3 O6 . . 122.6(5) ?
O5 N3 O6 . . 115.1(4) ?
O7 N3 Yb . . 177.5(4) ?
O5 N3 Yb . . 56.8(2) ?
O6 N3 Yb . . 58.3(2) ?
O10 N4 O8 . . 123.9(5) ?
O10 N4 O9 . . 120.0(5) ?
O8 N4 O9 . . 116.0(4) ?
O10 N4 Yb . . 175.9(4) ?
O8 N4 Yb . . 59.6(3) ?
O9 N4 Yb . . 56.5(2) ?
O13 N5 O11 . . 122.2(5) ?
O13 N5 O12 . . 121.7(5) ?
O11 N5 O12 . . 116.1(4) ?
O13 N5 Yb . . 177.5(5) ?
O11 N5 Yb . . 60.3(2) ?
O12 N5 Yb . . 55.8(2) ?
C2 O1 Yb . . 131.5(3) ?
C3 O2 C8 . . 117.1(4) ?
C3 O2 Yb . . 110.7(3) ?
C8 O2 Yb . . 131.7(3) ?
C17 O3 Yb . . 135.2(3) ?
C18 O4 C23 . . 118.6(4) ?
C18 O4 Yb . . 110.7(2) ?
C23 O4 Yb . . 130.7(3) ?
N3 O5 Yb . . 96.6(3) ?
N3 O6 Yb . . 95.0(3) ?
N4 O8 Yb . . 94.4(3) ?
N4 O9 Yb . . 96.7(3) ?
N5 O11 Yb . . 93.5(3) ?
N5 O12 Yb . . 97.2(3) ?
C2 C1 C6 . . 120.7(4) ?
C2 C1 C7 . . 120.5(4) ?
C6 C1 C7 . . 118.7(4) ?
O1 C2 C1 . . 122.4(4) ?
O1 C2 C3 . . 120.0(4) ?
C1 C2 C3 . . 117.6(4) ?
O2 C3 C4 . . 126.4(4) ?
O2 C3 C2 . . 113.0(4) ?
C4 C3 C2 . . 120.6(4) ?
C3 C4 C5 . . 120.4(4) ?
C3 C4 H4A . . 119.8 ?
C5 C4 H4A . . 119.8 ?
C6 C5 C4 . . 120.8(4) ?
C6 C5 H5A . . 119.6 ?
C4 C5 H5A . . 119.6 ?
C5 C6 C1 . . 119.9(4) ?
C5 C6 H6A . . 120.0 ?
C1 C6 H6A . . 120.0 ?
N1 C7 C1 . . 122.9(4) ?
N1 C7 H7A . . 118.6 ?
C1 C7 H7A . . 118.6 ?
O2 C8 H8A . . 109.5 ?
O2 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
O2 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C9 C14 . . 119.7(4) ?
C10 C9 N1 . . 123.0(4) ?
C14 C9 N1 . . 117.3(4) ?
C11 C10 C9 . . 119.8(4) ?
C11 C10 H10A . . 120.1 ?
C9 C10 H10A . . 120.1 ?
C10 C11 C12 . . 121.5(4) ?
C10 C11 H11A . . 119.3 ?
C12 C11 H11A . . 119.3 ?
C13 C12 C11 . . 118.2(4) ?
C13 C12 C15 . . 120.6(5) ?
C11 C12 C15 . . 121.3(5) ?
C12 C13 C14 . . 121.5(5) ?
C12 C13 H13A . . 119.3 ?
C14 C13 H13A . . 119.3 ?
C9 C14 C13 . . 119.4(5) ?
C9 C14 H14A . . 120.3 ?
C13 C14 H14A . . 120.3 ?
C12 C15 H15A . . 109.5 ?
C12 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C12 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C17 C16 C21 . . 119.8(4) ?
C17 C16 C22 . . 122.1(4) ?
C21 C16 C22 . . 118.0(4) ?
O3 C17 C16 . . 121.6(4) ?
O3 C17 C18 . . 120.8(3) ?
C16 C17 C18 . . 117.5(4) ?
C19 C18 O4 . . 125.4(4) ?
C19 C18 C17 . . 121.6(4) ?
O4 C18 C17 . . 113.0(4) ?
C18 C19 C20 . . 119.8(4) ?
C18 C19 H19A . . 120.1 ?
C20 C19 H19A . . 120.1 ?
C21 C20 C19 . . 120.8(4) ?
C21 C20 H20A . . 119.6 ?
C19 C20 H20A . . 119.6 ?
C20 C21 C16 . . 120.4(4) ?
C20 C21 H21A . . 119.8 ?
C16 C21 H21A . . 119.8 ?
N2 C22 C16 . . 124.6(4) ?
N2 C22 H22A . . 117.7 ?
C16 C22 H22A . . 117.7 ?
O4 C23 H23A . . 109.5 ?
O4 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
O4 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C25 C24 C29 . . 120.2(4) ?
C25 C24 N2 . . 122.6(4) ?
C29 C24 N2 . . 117.2(4) ?
C26 C25 C24 . . 120.0(4) ?
C26 C25 H25A . . 120.0 ?
C24 C25 H25A . . 120.0 ?
C25 C26 C27 . . 121.6(4) ?
C25 C26 H26A . . 119.2 ?
C27 C26 H26A . . 119.2 ?
C28 C27 C26 . . 117.7(5) ?
C28 C27 C30 . . 121.5(5) ?
C26 C27 C30 . . 120.8(4) ?
C27 C28 C29 . . 121.9(5) ?
C27 C28 H28A . . 119.1 ?
C29 C28 H28A . . 119.1 ?
C24 C29 C28 . . 118.6(4) ?
C24 C29 H29A . . 120.7 ?
C28 C29 H29A . . 120.7 ?
C27 C30 H30A . . 109.5 ?
C27 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C27 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
H1WB O1W H1WA . . 103 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Yb O3 . 2.225(3) yes
Yb O1 . 2.228(3) yes
Yb O12 . 2.342(3) yes
Yb O5 . 2.373(3) yes
Yb O9 . 2.379(4) yes
Yb O6 . 2.404(3) yes
Yb O11 . 2.444(4) yes
Yb O8 . 2.451(4) yes
Yb N5 . 2.809(5) ?
Yb N3 . 2.815(4) ?
Yb O2 . 2.833(4) yes
Yb O4 . 2.927(3) yes
Yb N4 . 2.833(5) ?
N1 C7 . 1.298(5) ?
N1 C9 . 1.414(5) ?
N1 H1A . 0.8600 ?
N2 C22 . 1.297(5) ?
N2 C24 . 1.423(5) ?
N2 H2A . 0.8600 ?
N3 O7 . 1.205(5) ?
N3 O5 . 1.267(5) ?
N3 O6 . 1.271(5) ?
N4 O10 . 1.223(6) ?
N4 O8 . 1.245(6) ?
N4 O9 . 1.287(6) ?
N5 O13 . 1.212(6) ?
N5 O11 . 1.242(6) ?
N5 O12 . 1.284(6) ?
O1 C2 . 1.313(5) ?
O2 C3 . 1.369(5) ?
O2 C8 . 1.415(6) ?
O3 C17 . 1.310(5) ?
O4 C18 . 1.365(5) ?
O4 C23 . 1.435(5) ?
C1 C2 . 1.402(5) ?
C1 C6 . 1.412(6) ?
C1 C7 . 1.425(6) ?
C2 C3 . 1.417(6) ?
C3 C4 . 1.372(6) ?
C4 C5 . 1.397(7) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.344(6) ?
C5 H5A . 0.9300 ?
C6 H6A . 0.9300 ?
C7 H7A . 0.9300 ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C9 C10 . 1.375(6) ?
C9 C14 . 1.383(6) ?
C10 C11 . 1.373(6) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.382(7) ?
C11 H11A . 0.9300 ?
C12 C13 . 1.367(7) ?
C12 C15 . 1.510(7) ?
C13 C14 . 1.384(7) ?
C13 H13A . 0.9300 ?
C14 H14A . 0.9300 ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
C16 C17 . 1.405(5) ?
C16 C21 . 1.419(6) ?
C16 C22 . 1.423(6) ?
C17 C18 . 1.416(6) ?
C18 C19 . 1.365(6) ?
C19 C20 . 1.397(7) ?
C19 H19A . 0.9300 ?
C20 C21 . 1.347(7) ?
C20 H20A . 0.9300 ?
C21 H21A . 0.9300 ?
C22 H22A . 0.9300 ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
C24 C25 . 1.369(5) ?
C24 C29 . 1.381(6) ?
C25 C26 . 1.367(6) ?
C25 H25A . 0.9300 ?
C26 C27 . 1.381(7) ?
C26 H26A . 0.9300 ?
C27 C28 . 1.373(7) ?
C27 C30 . 1.524(7) ?
C28 C29 . 1.388(7) ?
C28 H28A . 0.9300 ?
C29 H29A . 0.9300 ?
C30 H30A . 0.9600 ?
C30 H30B . 0.9600 ?
C30 H30C . 0.9600 ?
O1W H1WB . 0.88 ?
O1W H1WA . 0.88 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1A O1 . 0.86 1.89 2.590(4) 137.6
N2 H2A O3 . 0.86 1.99 2.668(4) 134.6
O1W H1WB O13 1_445 0.88 1.89(13) 2.74133 162
O1W H1WB N5 1_445 0.88 2.55(11) 3.40359 163
O1W H1WA O9 1_455 0.88 2.22(11) 2.97416 144
C22 H22A O1W . 0.93 2.29 3.1932 163
C4 H4A O7 2_765 0.93 2.45 3.137(7) 131
