#------------------------------------------------------------------------------
#$Date: 2021-06-21 10:30:37 +0300 (Mon, 21 Jun 2021) $
#$Revision: 266590 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/36/1563615.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_1563615
loop_
_publ_author_name
'Yang, Ting-Hai'
'Cao, Deng-Ke'
'Li, Yi-Zhi'
'Zheng, Li-Min'
_publ_section_title
;
 Lanthanide oxalatophosphonates with two- and three-dimensional structures
;
_journal_issue                   5
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1159
_journal_page_last               1164
_journal_paper_doi               10.1016/j.jssc.2010.03.008
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         'C11 H13 N O16 P Yb2, 3(H2 O)'
_chemical_formula_sum            'C11 H19 N O19 P Yb2'
_chemical_formula_weight         846.32
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                95.090(3)
_cell_angle_beta                 92.821(4)
_cell_angle_gamma                107.231(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6967(6)
_cell_length_b                   10.4415(7)
_cell_length_c                   11.1027(7)
_cell_measurement_reflns_used    2010
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.52
_cell_volume                     1066.07(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5365
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    8.890
_exptl_absorpt_correction_T_max  0.417
_exptl_absorpt_correction_T_min  0.241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blcok
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.256
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0438P)²+1.6921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                2977
_reflns_number_total             3688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-1159.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 1   '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               1563615
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 0.18007(4) 0.38661(3) 0.05492(3) 0.01347(12) Uani 1 1 d . . .
Yb2 Yb 0.37731(4) 0.93688(3) 0.23858(3) 0.01290(11) Uani 1 1 d . . .
P1 P 0.0655(2) 0.6386(2) 0.20855(19) 0.0131(4) Uani 1 1 d . . .
O1 O 0.0905(6) 0.5031(6) 0.1911(6) 0.0223(14) Uani 1 1 d . . .
O2 O 0.2015(6) 0.7517(6) 0.2132(5) 0.0221(14) Uani 1 1 d . . .
O3 O -0.0504(6) 0.6508(6) 0.1179(5) 0.0230(14) Uani 1 1 d . . .
O4 O 0.1771(6) 0.1611(6) 0.0057(5) 0.0225(14) Uani 1 1 d . . .
O5 O 0.2436(7) 0.2944(6) 0.2253(6) 0.0250(14) Uani 1 1 d . . .
O6 O 0.2192(6) -0.0179(6) 0.0792(6) 0.0248(14) Uani 1 1 d . . .
O7 O 0.2973(6) 0.1209(6) 0.2974(5) 0.0220(14) Uani 1 1 d . . .
O8 O 0.3561(6) 0.3825(6) -0.0855(5) 0.0223(14) Uani 1 1 d . . .
O9 O 0.5848(6) 0.4716(6) -0.1306(5) 0.0205(14) Uani 1 1 d . . .
O10 O 0.4303(6) 0.8456(6) 0.0535(5) 0.0191(13) Uani 1 1 d . . .
O11 O 0.4775(6) 0.8955(6) -0.1354(5) 0.0205(14) Uani 1 1 d . . .
O12 O 0.5782(6) 1.0554(6) 0.3694(5) 0.0190(13) Uani 1 1 d . . .
O13 O 0.6740(6) 1.0852(6) 0.5606(5) 0.0194(13) Uani 1 1 d . . .
O1W O -0.0563(6) 0.2440(6) 0.0937(6) 0.0242(14) Uani 1 1 d . . .
H1WC H -0.0440 0.2037 0.1537 0.036 Uiso 1 1 d R . .
H1WB H -0.1133 0.1809 0.0377 0.036 Uiso 1 1 d R . .
O2W O 0.2329(6) 0.6001(6) -0.0354(5) 0.0206(13) Uani 1 1 d . . .
H2WA H 0.1582 0.6294 -0.0548 0.031 Uiso 1 1 d R . .
H2WB H 0.3132 0.6616 -0.0006 0.031 Uiso 1 1 d R . .
O3W O 0.5058(7) 0.7834(6) 0.2859(6) 0.0267(15) Uani 1 1 d . . .
H3WB H 0.4594 0.7053 0.2527 0.040 Uiso 1 1 d R . .
H3WC H 0.5885 0.8080 0.2589 0.040 Uiso 1 1 d R . .
N1 N -0.2400(8) 0.4879(8) 0.2974(7) 0.031(2) Uani 1 1 d . . .
H1A H -0.1933 0.4921 0.2191 0.038 Uiso 1 1 d R . .
C1 C -0.3632(10) 0.4027(10) 0.3175(10) 0.037(3) Uani 1 1 d . . .
H1 H -0.4266 0.3525 0.2529 0.044 Uiso 1 1 calc R . .
C2 C -0.3979(11) 0.3879(10) 0.4325(10) 0.036(3) Uani 1 1 d . . .
H2 H -0.4869 0.3287 0.4465 0.043 Uiso 1 1 calc R . .
C3 C -0.3083(11) 0.4558(10) 0.5259(9) 0.035(3) Uani 1 1 d . . .
H3 H -0.3334 0.4447 0.6050 0.042 Uiso 1 1 calc R . .
C4 C -0.1758(11) 0.5439(11) 0.5034(9) 0.037(3) Uani 1 1 d . . .
H4 H -0.1101 0.5899 0.5682 0.045 Uiso 1 1 calc R . .
C5 C -0.1406(9) 0.5640(9) 0.3868(8) 0.0200(19) Uani 1 1 d . . .
C6 C -0.0013(9) 0.6627(9) 0.3558(8) 0.024(2) Uani 1 1 d . . .
H6A H 0.0741 0.6633 0.4168 0.028 Uiso 1 1 calc R . .
H6B H -0.0136 0.7518 0.3643 0.028 Uiso 1 1 calc R . .
C7 C 0.2538(9) 0.1775(9) 0.2149(8) 0.0179(19) Uani 1 1 d . . .
C8 C 0.2138(8) 0.1015(8) 0.0872(8) 0.0169(19) Uani 1 1 d . . .
C9 C 0.4837(9) 0.4587(8) -0.0623(8) 0.0163(19) Uani 1 1 d . . .
C10 C 0.4734(8) 0.9269(8) -0.0238(8) 0.0175(19) Uani 1 1 d . . .
C11 C 0.5723(8) 1.0408(7) 0.4796(7) 0.0119(17) Uani 1 1 d . . .
O4W O 0.8004(9) 0.8718(9) 0.2592(8) 0.063(2) Uani 1 1 d . . .
H4WB H 0.8140 0.8868 0.1866 0.094 Uiso 1 1 d R . .
H4WC H 0.8381 0.9440 0.3056 0.094 Uiso 1 1 d R . .
O5W O 0.8752(9) 0.1815(10) 0.3191(8) 0.071(3) Uani 1 1 d . . .
H5WB H 0.8272 0.2305 0.3491 0.106 Uiso 1 1 d R . .
H5WA H 0.9531 0.1951 0.3618 0.106 Uiso 1 1 d R . .
O6W O 0.0966(12) 0.1242(11) 0.4714(11) 0.104(4) Uani 1 1 d . . .
H6WD H 0.1105 0.0480 0.4591 0.156 Uiso 1 1 d R . .
H6WB H 0.1561 0.1596 0.4239 0.156 Uiso 1 1 d 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'
P P 0.1023 0.0942 '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
O3 Yb1 O1 110.0(2) 2_565 .
O3 Yb1 O5 146.4(2) 2_565 .
O1 Yb1 O5 82.9(2) . .
O3 Yb1 O4 82.5(2) 2_565 .
O1 Yb1 O4 138.1(2) . .
O5 Yb1 O4 68.6(2) . .
O3 Yb1 O8 78.3(2) 2_565 .
O1 Yb1 O8 149.2(2) . .
O5 Yb1 O8 106.8(2) . .
O4 Yb1 O8 71.2(2) . .
O3 Yb1 O9 135.3(2) 2_565 2_665
O1 Yb1 O9 87.5(2) . 2_665
O5 Yb1 O9 74.0(2) . 2_665
O4 Yb1 O9 111.9(2) . 2_665
O8 Yb1 O9 68.1(2) . 2_665
O3 Yb1 O1W 74.7(2) 2_565 .
O1 Yb1 O1W 72.5(2) . .
O5 Yb1 O1W 80.4(2) . .
O4 Yb1 O1W 72.9(2) . .
O8 Yb1 O1W 137.2(2) . .
O9 Yb1 O1W 149.3(2) 2_665 .
O3 Yb1 O2W 72.3(2) 2_565 .
O1 Yb1 O2W 80.8(2) . .
O5 Yb1 O2W 141.3(2) . .
O4 Yb1 O2W 140.0(2) . .
O8 Yb1 O2W 73.55(19) . .
O9 Yb1 O2W 70.49(19) 2_665 .
O1W Yb1 O2W 126.52(19) . .
O3 Yb1 C9 118.6(2) 2_565 2_665
O1 Yb1 C9 106.2(2) . 2_665
O5 Yb1 C9 84.8(2) . 2_665
O4 Yb1 C9 101.3(2) . 2_665
O8 Yb1 C9 47.8(2) . 2_665
O9 Yb1 C9 20.4(2) 2_665 2_665
O1W Yb1 C9 165.2(2) . 2_665
O2W Yb1 C9 66.71(19) . 2_665
O2 Yb2 O13 80.6(2) . 2_676
O2 Yb2 O12 142.2(2) . .
O13 Yb2 O12 69.36(19) 2_676 .
O2 Yb2 O11 143.1(2) . 2_675
O13 Yb2 O11 135.5(2) 2_676 2_675
O12 Yb2 O11 72.48(19) . 2_675
O2 Yb2 O7 111.6(2) . 1_565
O13 Yb2 O7 75.4(2) 2_676 1_565
O12 Yb2 O7 83.0(2) . 1_565
O11 Yb2 O7 78.0(2) 2_675 1_565
O2 Yb2 O10 80.6(2) . .
O13 Yb2 O10 149.7(2) 2_676 .
O12 Yb2 O10 115.0(2) . .
O11 Yb2 O10 69.11(19) 2_675 .
O7 Yb2 O10 133.9(2) 1_565 .
O2 Yb2 O3W 80.5(2) . .
O13 Yb2 O3W 79.9(2) 2_676 .
O12 Yb2 O3W 72.3(2) . .
O11 Yb2 O3W 109.4(2) 2_675 .
O7 Yb2 O3W 149.9(2) 1_565 .
O10 Yb2 O3W 73.8(2) . .
O2 Yb2 O6 78.0(2) . 1_565
O13 Yb2 O6 125.8(2) 2_676 1_565
O12 Yb2 O6 138.46(19) . 1_565
O11 Yb2 O6 73.2(2) 2_675 1_565
O7 Yb2 O6 67.6(2) 1_565 1_565
O10 Yb2 O6 72.5(2) . 1_565
O3W Yb2 O6 142.4(2) . 1_565
O2 Yb2 C10 122.3(2) . 2_675
O13 Yb2 C10 157.0(2) 2_676 2_675
O12 Yb2 C10 90.2(2) . 2_675
O11 Yb2 C10 21.6(2) 2_675 2_675
O7 Yb2 C10 92.1(2) 1_565 2_675
O10 Yb2 C10 48.8(2) . 2_675
O3W Yb2 C10 104.7(2) . 2_675
O6 Yb2 C10 63.4(2) 1_565 2_675
O2 Yb2 C7 109.0(2) . 1_565
O13 Yb2 C7 95.2(2) 2_676 1_565
O12 Yb2 C7 96.3(2) . 1_565
O11 Yb2 C7 67.0(2) 2_675 1_565
O7 Yb2 C7 21.0(2) 1_565 1_565
O10 Yb2 C7 113.3(2) . 1_565
O3W Yb2 C7 168.6(2) . 1_565
O6 Yb2 C7 48.3(2) 1_565 1_565
C10 Yb2 C7 75.9(2) 2_675 1_565
O2 Yb2 C11 98.2(2) . 2_676
O13 Yb2 C11 20.63(19) 2_676 2_676
O12 Yb2 C11 48.99(19) . 2_676
O11 Yb2 C11 118.7(2) 2_675 2_676
O7 Yb2 C11 78.5(2) 1_565 2_676
O10 Yb2 C11 145.8(2) . 2_676
O3W Yb2 C11 72.3(2) . 2_676
O6 Yb2 C11 141.1(2) 1_565 2_676
C10 Yb2 C11 138.7(2) 2_675 2_676
C7 Yb2 C11 99.5(2) 1_565 2_676
O2 Yb2 C8 95.0(2) . 1_565
O13 Yb2 C8 117.8(2) 2_676 1_565
O12 Yb2 C8 118.8(2) . 1_565
O11 Yb2 C8 63.8(2) 2_675 1_565
O7 Yb2 C8 48.7(2) 1_565 1_565
O10 Yb2 C8 87.3(2) . 1_565
O3W Yb2 C8 161.1(2) . 1_565
O6 Yb2 C8 21.1(2) 1_565 1_565
C10 Yb2 C8 62.1(2) 2_675 1_565
C7 Yb2 C8 28.2(2) 1_565 1_565
C11 Yb2 C8 126.6(2) 2_676 1_565
O2 P1 O1 112.6(3) . .
O2 P1 O3 112.7(3) . .
O1 P1 O3 112.3(4) . .
O2 P1 C6 103.4(4) . .
O1 P1 C6 110.1(4) . .
O3 P1 C6 105.1(4) . .
P1 O1 Yb1 138.2(3) . .
P1 O2 Yb2 169.4(4) . .
P1 O3 Yb1 156.7(4) . 2_565
C8 O4 Yb1 118.0(5) . .
C7 O5 Yb1 120.0(6) . .
C8 O6 Yb2 114.5(5) . 1_545
C7 O7 Yb2 117.3(6) . 1_545
C9 O8 Yb1 119.6(5) . .
C9 O9 Yb1 118.2(5) . 2_665
C10 O10 Yb2 116.4(5) . .
C10 O11 Yb2 115.6(5) . 2_675
C11 O12 Yb2 117.9(5) . .
C11 O13 Yb2 118.4(5) . 2_676
Yb1 O1W H1WC 106.7 . .
Yb1 O1W H1WB 122.7 . .
H1WC O1W H1WB 106.3 . .
Yb1 O2W H2WA 117.2 . .
Yb1 O2W H2WB 112.6 . .
H2WA O2W H2WB 116.9 . .
Yb2 O3W H3WB 109.1 . .
Yb2 O3W H3WC 109.1 . .
H3WB O3W H3WC 109.4 . .
C1 N1 C5 123.9(8) . .
C1 N1 H1A 126.0 . .
C5 N1 H1A 108.6 . .
N1 C1 C2 119.5(10) . .
N1 C1 H1 120.3 . .
C2 C1 H1 120.3 . .
C3 C2 C1 121.4(9) . .
C3 C2 H2 119.3 . .
C1 C2 H2 119.3 . .
C2 C3 C4 118.6(9) . .
C2 C3 H3 120.7 . .
C4 C3 H3 120.7 . .
C5 C4 C3 120.8(10) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
N1 C5 C4 115.7(8) . .
N1 C5 C6 120.6(8) . .
C4 C5 C6 123.6(8) . .
C5 C6 P1 119.3(7) . .
C5 C6 H6A 107.5 . .
P1 C6 H6A 107.5 . .
C5 C6 H6B 107.5 . .
P1 C6 H6B 107.5 . .
H6A C6 H6B 107.0 . .
O5 C7 O7 125.9(8) . .
O5 C7 C8 115.3(7) . .
O7 C7 C8 118.8(8) . .
O5 C7 Yb2 160.7(6) . 1_545
C8 C7 Yb2 78.7(5) . 1_545
O4 C8 O6 127.6(8) . .
O4 C8 C7 117.9(8) . .
O6 C8 C7 114.5(7) . .
O4 C8 Yb2 162.3(6) . 1_545
C7 C8 Yb2 73.2(4) . 1_545
O9 C9 O8 126.2(8) . .
O9 C9 C9 118.0(9) . 2_665
O8 C9 C9 115.8(9) . 2_665
O8 C9 Yb1 167.2(6) . 2_665
C9 C9 Yb1 76.6(6) 2_665 2_665
O10 C10 O11 125.8(8) . .
O10 C10 C10 116.0(10) . 2_675
O11 C10 C10 118.1(9) . 2_675
O10 C10 Yb2 163.0(6) . 2_675
C10 C10 Yb2 76.7(6) 2_675 2_675
O12 C11 O13 126.6(7) . .
O12 C11 C11 117.2(9) . 2_676
O13 C11 C11 116.2(9) . 2_676
O12 C11 Yb2 166.5(5) . 2_676
C11 C11 Yb2 75.6(6) 2_676 2_676
H4WB O4W H4WC 109.4 . .
H5WB O5W H5WA 110.1 . .
H6WD O6W H6WB 94.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O3 2.180(6) 2_565
Yb1 O1 2.225(6) .
Yb1 O5 2.333(6) .
Yb1 O4 2.361(6) .
Yb1 O8 2.375(6) .
Yb1 O9 2.385(6) 2_665
Yb1 O1W 2.418(6) .
Yb1 O2W 2.451(5) .
Yb1 C9 3.175(8) 2_665
Yb2 O2 2.151(5) .
Yb2 O13 2.325(6) 2_676
Yb2 O12 2.326(6) .
Yb2 O11 2.326(5) 2_675
Yb2 O7 2.330(6) 1_565
Yb2 O10 2.333(6) .
Yb2 O3W 2.380(6) .
Yb2 O6 2.453(6) 1_565
Yb2 C10 3.087(8) 2_675
Yb2 C7 3.112(9) 1_565
Yb2 C11 3.120(8) 2_676
Yb2 C8 3.188(8) 1_565
P1 O2 1.483(6) .
P1 O1 1.502(6) .
P1 O3 1.513(6) .
P1 C6 1.812(9) .
O3 Yb1 2.180(6) 2_565
O4 C8 1.237(10) .
O5 C7 1.249(10) .
O6 C8 1.259(10) .
O6 Yb2 2.453(6) 1_545
O7 C7 1.254(10) .
O7 Yb2 2.330(6) 1_545
O8 C9 1.256(10) .
O9 C9 1.253(10) .
O9 Yb1 2.385(6) 2_665
O10 C10 1.259(9) .
O11 C10 1.259(10) .
O11 Yb2 2.326(5) 2_675
O12 C11 1.249(9) .
O13 C11 1.250(9) .
O13 Yb2 2.325(6) 2_676
O1W H1WC 0.8406 .
O1W H1WB 0.8967 .
O2W H2WA 0.8899 .
O2W H2WB 0.8933 .
O3W H3WB 0.8461 .
O3W H3WC 0.8454 .
N1 C1 1.304(11) .
N1 C5 1.363(11) .
N1 H1A 0.9978 .
C1 C2 1.347(14) .
C1 H1 0.9300 .
C2 C3 1.323(15) .
C2 H2 0.9300 .
C3 C4 1.390(14) .
C3 H3 0.9300 .
C4 C5 1.374(12) .
C4 H4 0.9300 .
C5 C6 1.512(12) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.534(12) .
C7 Yb2 3.112(9) 1_545
C8 Yb2 3.188(8) 1_545
C9 C9 1.530(17) 2_665
C9 Yb1 3.175(8) 2_665
C10 C10 1.496(16) 2_675
C10 Yb2 3.087(8) 2_675
C11 C11 1.523(15) 2_676
C11 Yb2 3.120(8) 2_676
O4W H4WB 0.8436 .
O4W H4WC 0.8462 .
O5W H5WB 0.8457 .
O5W H5WA 0.8401 .
O6W H6WD 0.8453 .
O6W H6WB 0.8280 .
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
N1 H1A O3 1.00 2.25 3.058(9) 138 .
O3W H3WC O4W 0.85 1.96 2.770(10) 159 .
O2W H2WB O10 0.89 1.94 2.769(8) 153 .
O1W H1WC O5W 0.84 2.04 2.707(10) 136 1_455
O1W H1WB O6 0.90 2.02 2.905(9) 170 2
O4W H4WC O5W 0.85 2.39 3.100(13) 142 1_565
O2W H2WA O1W 0.89 1.93 2.780(8) 158 2_565
N1 H1A O2W 1.00 2.14 2.982(10) 141 2_565
O3W H3WB O9 0.85 2.11 2.912(9) 158 2_665
O4W H4WB O4 0.84 2.16 2.958(10) 157 2_665
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O2 P1 O1 Yb1 -60.3(6) . . . .
O3 P1 O1 Yb1 68.2(6) . . . .
C6 P1 O1 Yb1 -175.1(5) . . . .
O3 Yb1 O1 P1 -62.3(6) 2_565 . . .
O5 Yb1 O1 P1 149.7(6) . . . .
O4 Yb1 O1 P1 -163.8(4) . . . .
O8 Yb1 O1 P1 38.7(8) . . . .
O9 Yb1 O1 P1 75.5(5) 2_665 . . .
O1W Yb1 O1 P1 -128.2(6) . . . .
O2W Yb1 O1 P1 4.9(5) . . . .
C9 Yb1 O1 P1 67.2(6) 2_665 . . .
O1 P1 O2 Yb2 -156(2) . . . .
O3 P1 O2 Yb2 76(2) . . . .
C6 P1 O2 Yb2 -37(2) . . . .
O13 Yb2 O2 P1 54(2) 2_676 . . .
O12 Yb2 O2 P1 91(2) . . . .
O11 Yb2 O2 P1 -115(2) 2_675 . . .
O7 Yb2 O2 P1 -16(2) 1_565 . . .
O10 Yb2 O2 P1 -150(2) . . . .
O3W Yb2 O2 P1 135(2) . . . .
O6 Yb2 O2 P1 -76(2) 1_565 . . .
C10 Yb2 O2 P1 -124(2) 2_675 . . .
C7 Yb2 O2 P1 -39(2) 1_565 . . .
C11 Yb2 O2 P1 64(2) 2_676 . . .
C8 Yb2 O2 P1 -64(2) 1_565 . . .
O2 P1 O3 Yb1 97.2(9) . . . 2_565
O1 P1 O3 Yb1 -31.2(10) . . . 2_565
C6 P1 O3 Yb1 -150.9(9) . . . 2_565
O3 Yb1 O4 C8 -164.9(6) 2_565 . . .
O1 Yb1 O4 C8 -53.1(7) . . . .
O5 Yb1 O4 C8 -2.5(6) . . . .
O8 Yb1 O4 C8 114.9(6) . . . .
O9 Yb1 O4 C8 59.0(6) 2_665 . . .
O1W Yb1 O4 C8 -88.7(6) . . . .
O2W Yb1 O4 C8 144.4(5) . . . .
C9 Yb1 O4 C8 77.2(6) 2_665 . . .
O3 Yb1 O5 C7 35.9(8) 2_565 . . .
O1 Yb1 O5 C7 151.7(6) . . . .
O4 Yb1 O5 C7 3.1(6) . . . .
O8 Yb1 O5 C7 -58.2(6) . . . .
O9 Yb1 O5 C7 -118.8(6) 2_665 . . .
O1W Yb1 O5 C7 78.4(6) . . . .
O2W Yb1 O5 C7 -142.7(6) . . . .
C9 Yb1 O5 C7 -101.2(6) 2_665 . . .
O3 Yb1 O8 C9 145.3(6) 2_565 . . .
O1 Yb1 O8 C9 35.6(8) . . . .
O5 Yb1 O8 C9 -69.0(6) . . . .
O4 Yb1 O8 C9 -128.7(6) . . . .
O9 Yb1 O8 C9 -4.6(5) 2_665 . . .
O1W Yb1 O8 C9 -163.0(5) . . . .
O2W Yb1 O8 C9 70.5(6) . . . .
C9 Yb1 O8 C9 -2.7(6) 2_665 . . .
O2 Yb2 O10 C10 139.9(6) . . . .
O13 Yb2 O10 C10 -167.9(5) 2_676 . . .
O12 Yb2 O10 C10 -76.3(6) . . . .
O11 Yb2 O10 C10 -18.6(5) 2_675 . . .
O7 Yb2 O10 C10 28.8(7) 1_565 . . .
O3W Yb2 O10 C10 -137.3(6) . . . .
O6 Yb2 O10 C10 59.6(5) 1_565 . . .
C10 Yb2 O10 C10 -10.1(7) 2_675 . . .
C7 Yb2 O10 C10 33.1(6) 1_565 . . .
C11 Yb2 O10 C10 -129.3(5) 2_676 . . .
C8 Yb2 O10 C10 44.4(6) 1_565 . . .
O2 Yb2 O12 C11 -31.7(7) . . . .
O13 Yb2 O12 C11 7.8(5) 2_676 . . .
O11 Yb2 O12 C11 164.4(6) 2_675 . . .
O7 Yb2 O12 C11 84.8(6) 1_565 . . .
O10 Yb2 O12 C11 -139.6(5) . . . .
O3W Yb2 O12 C11 -77.8(6) . . . .
O6 Yb2 O12 C11 128.9(5) 1_565 . . .
C10 Yb2 O12 C11 176.9(6) 2_675 . . .
C7 Yb2 O12 C11 101.0(6) 1_565 . . .
C11 Yb2 O12 C11 3.9(6) 2_676 . . .
C8 Yb2 O12 C11 119.0(5) 1_565 . . .
C5 N1 C1 C2 0.7(16) . . . .
N1 C1 C2 C3 -1.5(17) . . . .
C1 C2 C3 C4 0.0(17) . . . .
C2 C3 C4 C5 2.3(16) . . . .
C1 N1 C5 C4 1.5(14) . . . .
C1 N1 C5 C6 -178.8(9) . . . .
C3 C4 C5 N1 -3.0(14) . . . .
C3 C4 C5 C6 177.3(9) . . . .
N1 C5 C6 P1 -22.5(12) . . . .
C4 C5 C6 P1 157.2(8) . . . .
O2 P1 C6 C5 -179.3(7) . . . .
O1 P1 C6 C5 -58.9(8) . . . .
O3 P1 C6 C5 62.3(8) . . . .
Yb1 O5 C7 O7 174.3(6) . . . .
Yb1 O5 C7 C8 -3.3(9) . . . .
Yb1 O5 C7 Yb2 130.6(16) . . . 1_545
Yb2 O7 C7 O5 -159.9(7) 1_545 . . .
Yb2 O7 C7 C8 17.6(9) 1_545 . . .
Yb1 O4 C8 O6 179.9(6) . . . .
Yb1 O4 C8 C7 1.9(9) . . . .
Yb1 O4 C8 Yb2 -123.7(18) . . . 1_545
Yb2 O6 C8 O4 158.9(7) 1_545 . . .
Yb2 O6 C8 C7 -23.1(8) 1_545 . . .
O5 C7 C8 O4 0.9(11) . . . .
O7 C7 C8 O4 -176.9(7) . . . .
Yb2 C7 C8 O4 -165.1(7) 1_545 . . .
O5 C7 C8 O6 -177.4(7) . . . .
O7 C7 C8 O6 4.8(11) . . . .
Yb2 C7 C8 O6 16.6(6) 1_545 . . .
O5 C7 C8 Yb2 165.9(7) . . . 1_545
O7 C7 C8 Yb2 -11.9(6) . . . 1_545
Yb1 O9 C9 O8 -175.8(6) 2_665 . . .
Yb1 O9 C9 C9 3.5(11) 2_665 . . 2_665
Yb1 O8 C9 O9 -176.2(6) . . . .
Yb1 O8 C9 C9 4.6(11) . . . 2_665
Yb1 O8 C9 Yb1 171(2) . . . 2_665
Yb2 O10 C10 O11 -163.7(6) . . . .
Yb2 O10 C10 C10 17.6(11) . . . 2_675
Yb2 O10 C10 Yb2 153.3(18) . . . 2_675
Yb2 O11 C10 O10 -162.9(6) 2_675 . . .
Yb2 O11 C10 C10 15.8(11) 2_675 . . 2_675
Yb2 O12 C11 O13 172.3(6) . . . .
Yb2 O12 C11 C11 -6.8(11) . . . 2_676
Yb2 O12 C11 Yb2 -167(2) . . . 2_676
Yb2 O13 C11 O12 172.8(6) 2_676 . . .
Yb2 O13 C11 C11 -8.0(11) 2_676 . . 2_676
