#------------------------------------------------------------------------------
#$Date: 2019-11-24 02:47:23 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236329 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/65/7236585.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_7236585
loop_
_publ_author_name
'Liang, Xiaoqiang'
'Cai, Kun'
'Zhang, Feng'
'Liu, Jia'
'Zhu, Guangshan'
_publ_section_title
;
 A proton-conductive lanthanide oxalatophosphonate framework featuring
 unique chemical stability: stabilities of bulk phase and surface
 structure
;
_journal_issue                   48
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              25350
_journal_paper_doi               10.1039/C7TA03744A
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C13 H25 Er3 N O24 P, H O0.50, H O0.50, H2 O'
_chemical_formula_sum            'C13 H29 Er3 N O26 P'
_chemical_formula_weight         1148.12
_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
_audit_update_record
;
2017-10-23 deposited with the CCDC.
2017-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                93.4510(10)
_cell_angle_beta                 102.587(2)
_cell_angle_gamma                112.7150(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7984(4)
_cell_length_b                   12.0726(5)
_cell_length_c                   14.4123(6)
_cell_measurement_reflns_used    5116
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.24
_cell_volume                     1669.59(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 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9834
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    7.612
_exptl_absorpt_correction_T_max  0.8
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1082
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.137
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0568
_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)+(0.08P)²+1.88P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                5590
_reflns_number_total             7112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ta03744a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7236585
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
C1 C 0.3671(8) -0.6055(8) 0.7153(6) 0.0268(18) Uani 1 1 d .
C2 C 0.2286(9) -0.5942(8) 0.6990(6) 0.031(2) Uani 1 1 d .
C3 C 0.9425(10) 0.2285(8) 0.8980(7) 0.033(2) Uani 1 1 d .
C4 C 0.9186(10) 0.1230(9) 0.8314(7) 0.035(2) Uani 1 1 d .
C5 C 0.4690(10) -0.1363(8) 0.6731(6) 0.0304(19) Uani 1 1 d .
C6 C 0.4914(10) -0.2093(9) 0.7531(7) 0.034(2) Uani 1 1 d .
C8 C 0.8844(10) 0.1123(10) 1.1623(7) 0.044(3) Uani 1 1 d .
H8A H 0.9431 0.1125 1.1200 0.053 Uiso 1 1 calc R
H8B H 0.8791 0.1908 1.1667 0.053 Uiso 1 1 calc R
C9 C 0.8702(10) 0.1017(13) 1.3328(6) 0.058(4) Uani 1 1 d .
H9A H 0.7768 0.0383 1.3094 0.070 Uiso 1 1 calc R
H9B H 0.8637 0.1797 1.3370 0.070 Uiso 1 1 calc R
C10 C 0.9374(11) 0.0848(10) 1.4315(8) 0.051(3) Uani 1 1 d .
H10A H 0.8823 0.0868 1.4760 0.062 Uiso 1 1 calc R
H10E H 0.9449 0.0072 1.4280 0.062 Uiso 1 1 calc R
C11 C 1.0776(11) 0.1863(9) 1.4642(7) 0.046(3) Uani 1 1 d .
H11A H 1.1234 0.1766 1.5270 0.055 Uiso 1 1 calc R
H11B H 1.0665 0.2620 1.4719 0.055 Uiso 1 1 calc R
C12 C 1.1716(11) 0.1967(9) 1.3981(7) 0.042(2) Uani 1 1 d .
H12A H 1.1958 0.1265 1.3945 0.051 Uiso 1 1 calc R
C13 C 1.0963(9) 0.2109(9) 1.2960(6) 0.034(2) Uani 1 1 d .
H13A H 1.0812 0.2850 1.2995 0.040 Uiso 1 1 calc R
H13B H 1.1514 0.2133 1.2506 0.040 Uiso 1 1 calc R
C14 C 1.3054(10) 0.3202(9) 1.4259(7) 0.036(2) Uani 1 1 d .
Er1 Er 1.24524(4) 0.28074(4) 0.88284(3) 0.03417(14) Uani 1 1 d .
Er2 Er 0.62046(4) 0.05705(4) 0.86781(3) 0.03387(14) Uani 1 1 d .
Er3 Er 0.36459(4) -0.40722(4) 0.56691(3) 0.03355(14) Uani 1 1 d .
N1 N 0.9542(8) 0.0963(8) 1.2647(6) 0.0386(19) Uani 1 1 d .
O1 O 0.3892(6) -0.6699(6) 0.7746(4) 0.0340(15) Uani 1 1 d .
O2 O 0.4350(6) -0.5435(5) 0.6570(4) 0.0310(14) Uani 1 1 d .
O3 O 0.1665(7) -0.5406(6) 0.6371(5) 0.0436(18) Uani 1 1 d .
O4 O 0.1546(6) -0.6485(7) 0.7489(5) 0.0438(18) Uani 1 1 d .
O5 O 1.0616(7) 0.3128(6) 0.9265(5) 0.0365(15) Uani 1 1 d .
O6 O 1.0212(6) 0.1172(6) 0.8101(4) 0.0398(16) Uani 1 1 d .
O7 O 0.7947(7) 0.0420(6) 0.8026(5) 0.0401(16) Uani 1 1 d .
O8 O 0.8347(6) 0.2279(6) 0.9260(5) 0.0376(15) Uani 1 1 d .
O9 O 0.5127(6) -0.0227(6) 0.6956(4) 0.0335(14) Uani 1 1 d .
O10 O 0.5585(7) -0.1513(6) 0.8329(4) 0.0377(15) Uani 1 1 d .
O11 O 0.4345(7) -0.3233(6) 0.7290(4) 0.0359(15) Uani 1 1 d .
O12 O 0.3970(7) -0.1968(6) 0.5912(4) 0.0370(15) Uani 1 1 d .
O14 O 0.7068(7) -0.0037(6) 1.0018(4) 0.0390(16) Uani 1 1 d .
O15 O 0.6087(7) 0.0314(6) 1.1392(4) 0.0395(16) Uani 1 1 d .
O16 O 0.7087(6) -0.1166(6) 1.1452(4) 0.0357(15) Uani 1 1 d .
O17 O 1.4022(7) 0.3088(6) 1.4048(5) 0.0374(15) Uani 1 1 d .
O18 O 1.3076(7) 0.4172(7) 1.4624(5) 0.0445(17) Uani 1 1 d .
O1W O 1.2963(8) 0.4884(6) 0.9392(5) 0.0462(18) Uani 1 1 d .
H1X H 1.2245 0.4695 0.9725 0.055 Uiso 1 1 d R
H1Y H 1.2663 0.5244 0.8859 0.055 Uiso 1 1 d R
O2W O 1.4819(6) 0.3517(6) 0.9790(4) 0.0342(14) Uani 1 1 d .
H2X H 1.4850 0.3046 1.0301 0.041 Uiso 1 1 d R
H2Y H 1.5161 0.3241 0.9303 0.041 Uiso 1 1 d R
O3W O 1.2214(6) 0.2031(5) 1.0307(4) 0.0299(13) Uani 1 1 d .
H3X H 1.1383 0.1830 1.0346 0.036 Uiso 1 1 d R
H3Y H 1.2411 0.1414 1.0315 0.036 Uiso 1 1 d R
O4W O 0.5787(6) 0.2113(6) 0.7959(4) 0.0300(14) Uani 1 1 d .
H4X H 0.5779 0.2023 0.7368 0.036 Uiso 1 1 d R
H4Y H 0.5005 0.2083 0.8009 0.036 Uiso 1 1 d R
O5W O 0.5987(6) 0.1835(6) 0.9929(4) 0.0313(14) Uani 1 1 d .
H5X H 0.6790 0.2293 1.0285 0.038 Uiso 1 1 d R
H5Y H 0.5523 0.1391 1.0276 0.038 Uiso 1 1 d R
O6W O 0.4062(7) -0.3330(5) 0.4196(4) 0.0351(15) Uani 1 1 d .
H6X H 0.4232 -0.3830 0.3858 0.042 Uiso 1 1 d R
H6Y H 0.3224 -0.3468 0.3920 0.042 Uiso 1 1 d R
O7W O 0.1512(7) -0.3870(6) 0.5023(5) 0.0443(18) Uani 1 1 d .
H7X H 0.1230 -0.3759 0.4454 0.053 Uiso 1 1 d R
H7Y H 0.1033 -0.3922 0.5518 0.053 Uiso 1 1 d R
O8W O 0.6088(10) 0.8798(9) 0.4173(7) 0.022(2) Uani 0.50 1 d P
H8X H 0.6763 0.9319 0.4611 0.027 Uiso 0.50 1 d PR
H8Y H 0.5480 0.8338 0.4428 0.027 Uiso 0.50 1 d PR
O9W O 0.3150(13) 0.9271(11) 0.4367(8) 0.033(3) Uani 0.50 1 d P
H9X H 0.3422 0.8905 0.4798 0.039 Uiso 0.50 1 d PR
H9Y H 0.3476 0.9207 0.3890 0.039 Uiso 0.50 1 d PR
O10W O 0.1319(10) 0.6965(10) 0.3319(7) 0.033(2) Uani 0.60 1 d P
H10X H 0.1872 0.7685 0.3590 0.040 Uiso 0.60 1 d PR
H10Y H 0.0730 0.7038 0.2856 0.040 Uiso 0.60 1 d PR
O11W O 0.1405(19) 0.5027(16) 0.1183(13) 0.047(5) Uani 0.40 1 d P
H11X H 0.1395 0.5458 0.1667 0.056 Uiso 0.40 1 d PR
H11Y H 0.0683 0.4361 0.1042 0.056 Uiso 0.40 1 d PR
P1 P 0.7137(3) -0.0035(2) 1.10997(18) 0.0370(6) 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
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'
Er Er -0.2586 4.9576 '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'
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 C1 O2 134.9(8) . .
O1 C1 C2 117.0(7) . .
O2 C1 C2 108.1(7) . .
O4 C2 O3 111.9(8) . .
O4 C2 C1 114.8(8) . .
O3 C2 C1 133.2(8) . .
O5 C3 O8 123.8(9) . .
O5 C3 C4 119.9(9) . .
O8 C3 C4 116.3(9) . .
O6 C4 O7 125.4(9) . .
O6 C4 C3 117.4(8) . .
O7 C4 C3 117.2(9) . .
O12 C5 O9 125.3(8) . .
O12 C5 C6 116.4(8) . .
O9 C5 C6 117.9(8) . .
O10 C6 O11 127.6(9) . .
O10 C6 C5 116.7(9) . .
O11 C6 C5 115.7(8) . .
N1 C8 P1 113.9(7) . .
N1 C8 H8A 108.8 . .
P1 C8 H8A 108.8 . .
N1 C8 H8B 108.8 . .
P1 C8 H8B 108.8 . .
H8A C8 H8B 107.7 . .
N1 C9 C10 109.9(10) . .
N1 C9 H9A 109.7 . .
C10 C9 H9A 109.7 . .
N1 C9 H9B 109.7 . .
C10 C9 H9B 109.7 . .
H9A C9 H9B 108.2 . .
C11 C10 C9 106.9(8) . .
C11 C10 H10A 110.3 . .
C9 C10 H10A 110.3 . .
C11 C10 H10E 110.3 . .
C9 C10 H10E 110.3 . .
H10A C10 H10E 108.6 . .
C10 C11 C12 115.5(9) . .
C10 C11 H11A 108.4 . .
C12 C11 H11A 108.4 . .
C10 C11 H11B 108.4 . .
C12 C11 H11B 108.4 . .
H11A C11 H11B 107.5 . .
C11 C12 C13 108.3(8) . .
C11 C12 C14 112.5(8) . .
C13 C12 C14 101.0(8) . .
C11 C12 H12A 111.5 . .
C13 C12 H12A 111.5 . .
C14 C12 H12A 111.5 . .
N1 C13 C12 105.3(7) . .
N1 C13 H13A 110.7 . .
C12 C13 H13A 110.7 . .
N1 C13 H13B 110.7 . .
C12 C13 H13B 110.7 . .
H13A C13 H13B 108.8 . .
O17 C14 O18 125.1(9) . .
O17 C14 C12 111.4(9) . .
O18 C14 C12 123.5(9) . .
O16 Er1 O4 117.1(2) 2_757 1_665
O16 Er1 O5 134.8(2) 2_757 .
O4 Er1 O5 77.8(2) 1_665 .
O16 Er1 O1 74.5(2) 2_757 1_665
O4 Er1 O1 66.8(2) 1_665 1_665
O5 Er1 O1 142.9(2) . 1_665
O16 Er1 O1W 156.7(3) 2_757 .
O4 Er1 O1W 74.9(3) 1_665 .
O5 Er1 O1W 65.1(2) . .
O1 Er1 O1W 94.3(2) 1_665 .
O16 Er1 O3W 81.2(2) 2_757 .
O4 Er1 O3W 149.0(2) 1_665 .
O5 Er1 O3W 72.0(2) . .
O1 Er1 O3W 144.2(2) 1_665 .
O1W Er1 O3W 98.0(2) . .
O16 Er1 O6 75.2(2) 2_757 .
O4 Er1 O6 76.2(2) 1_665 .
O5 Er1 O6 67.3(2) . .
O1 Er1 O6 112.3(2) 1_665 .
O1W Er1 O6 128.1(2) . .
O3W Er1 O6 85.8(2) . .
O16 Er1 O2W 78.7(2) 2_757 .
O4 Er1 O2W 129.4(2) 1_665 .
O5 Er1 O2W 126.7(2) . .
O1 Er1 O2W 73.3(2) 1_665 .
O1W Er1 O2W 78.5(2) . .
O3W Er1 O2W 76.4(2) . .
O6 Er1 O2W 150.3(2) . .
O14 Er2 O15 99.7(2) . 2_657
O14 Er2 O4W 148.2(2) . .
O15 Er2 O4W 87.8(2) 2_657 .
O14 Er2 O10 72.0(2) . .
O15 Er2 O10 74.8(2) 2_657 .
O4W Er2 O10 139.4(2) . .
O14 Er2 O7 89.5(2) . .
O15 Er2 O7 144.3(2) 2_657 .
O4W Er2 O7 102.4(2) . .
O10 Er2 O7 75.4(2) . .
O14 Er2 O8 81.0(2) . .
O15 Er2 O8 147.8(2) 2_657 .
O4W Er2 O8 76.7(2) . .
O10 Er2 O8 133.9(2) . .
O7 Er2 O8 67.5(2) . .
O14 Er2 O5W 77.6(2) . .
O15 Er2 O5W 77.0(2) 2_657 .
O4W Er2 O5W 74.09(19) . .
O10 Er2 O5W 133.7(2) . .
O7 Er2 O5W 138.7(2) . .
O8 Er2 O5W 71.8(2) . .
O14 Er2 O9 138.9(2) . .
O15 Er2 O9 77.2(2) 2_657 .
O4W Er2 O9 72.9(2) . .
O10 Er2 O9 67.7(2) . .
O7 Er2 O9 73.5(2) . .
O8 Er2 O9 122.9(2) . .
O5W Er2 O9 138.4(2) . .
O17 Er3 O18 104.4(3) 2_757 1_444
O17 Er3 O11 77.0(2) 2_757 .
O18 Er3 O11 143.5(2) 1_444 .
O17 Er3 O7W 142.4(2) 2_757 .
O18 Er3 O7W 95.2(3) 1_444 .
O11 Er3 O7W 105.5(3) . .
O17 Er3 O2 80.4(2) 2_757 .
O18 Er3 O2 71.8(2) 1_444 .
O11 Er3 O2 72.5(2) . .
O7W Er3 O2 136.8(2) . .
O17 Er3 O6W 74.0(2) 2_757 .
O18 Er3 O6W 76.8(2) 1_444 .
O11 Er3 O6W 135.7(2) . .
O7W Er3 O6W 79.9(2) . .
O2 Er3 O6W 132.5(2) . .
O17 Er3 O12 78.4(2) 2_757 .
O18 Er3 O12 149.1(2) 1_444 .
O11 Er3 O12 67.4(2) . .
O7W Er3 O12 68.8(2) . .
O2 Er3 O12 137.8(2) . .
O6W Er3 O12 74.5(2) . .
O17 Er3 O3 144.3(2) 2_757 .
O18 Er3 O3 85.3(2) 1_444 .
O11 Er3 O3 75.4(2) . .
O7W Er3 O3 67.9(2) . .
O2 Er3 O3 70.1(2) . .
O6W Er3 O3 141.4(2) . .
O12 Er3 O3 110.7(2) . .
C9 N1 C8 110.1(8) . .
C9 N1 C13 108.4(8) . .
C8 N1 C13 103.7(7) . .
C1 O1 Er1 116.8(5) . 1_445
C1 O2 Er3 123.3(5) . .
C2 O3 Er3 103.1(5) . .
C2 O4 Er1 120.5(6) . 1_445
C3 O5 Er1 117.3(6) . .
C4 O6 Er1 117.7(6) . .
C4 O7 Er2 120.2(6) . .
C3 O8 Er2 118.5(6) . .
C5 O9 Er2 115.3(5) . .
C6 O10 Er2 121.8(6) . .
C6 O11 Er3 119.4(6) . .
C5 O12 Er3 115.9(5) . .
P1 O14 Er2 144.3(4) . .
P1 O15 Er2 137.8(4) . 2_657
P1 O16 Er1 143.3(4) . 2_757
C14 O17 Er3 140.5(7) . 2_757
C14 O18 Er3 162.3(7) . 1_666
Er1 O1W H1X 95.2 . .
Er1 O1W H1Y 109.1 . .
H1X O1W H1Y 104.7 . .
Er1 O2W H2X 109.1 . .
Er1 O2W H2Y 95.8 . .
H2X O2W H2Y 108.5 . .
Er1 O3W H3X 109.6 . .
Er1 O3W H3Y 109.1 . .
H3X O3W H3Y 109.8 . .
Er2 O4W H4X 109.9 . .
Er2 O4W H4Y 109.0 . .
H4X O4W H4Y 109.8 . .
Er2 O5W H5X 109.5 . .
Er2 O5W H5Y 109.5 . .
H5X O5W H5Y 108.2 . .
Er3 O6W H6X 109.9 . .
Er3 O6W H6Y 97.0 . .
H6X O6W H6Y 103.7 . .
Er3 O7W H7X 125.8 . .
Er3 O7W H7Y 108.9 . .
H7X O7W H7Y 125.3 . .
H8X O8W H8Y 109.5 . .
H9X O9W H9Y 109.5 . .
H10X O10W H10Y 105.9 . .
H11X O11W H11Y 109.5 . .
O16 P1 O15 109.7(4) . .
O16 P1 O14 115.1(4) . .
O15 P1 O14 113.2(4) . .
O16 P1 C8 107.7(5) . .
O15 P1 C8 110.0(5) . .
O14 P1 C8 100.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.235(10) .
C1 O2 1.314(9) .
C1 C2 1.522(12) .
C2 O4 1.220(10) .
C2 O3 1.344(11) .
C3 O5 1.252(11) .
C3 O8 1.310(11) .
C3 C4 1.449(14) .
C4 O6 1.238(12) .
C4 O7 1.272(11) .
C5 O12 1.260(11) .
C5 O9 1.261(11) .
C5 C6 1.526(12) .
C6 O10 1.220(11) .
C6 O11 1.261(11) .
C8 N1 1.564(12) .
C8 P1 1.789(9) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 N1 1.489(13) .
C9 C10 1.513(14) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.484(13) .
C10 H10A 0.9700 .
C10 H10E 0.9700 .
C11 C12 1.513(15) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.573(13) .
C12 C14 1.576(14) .
C12 H12A 0.9800 .
C13 N1 1.567(12) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 O17 1.203(12) .
C14 O18 1.243(12) .
Er1 O16 2.256(7) 2_757
Er1 O4 2.332(6) 1_665
Er1 O5 2.363(7) .
Er1 O1 2.379(6) 1_665
Er1 O1W 2.396(7) .
Er1 O3W 2.404(5) .
Er1 O6 2.410(6) .
Er1 O2W 2.410(6) .
Er2 O14 2.247(6) .
Er2 O15 2.261(7) 2_657
Er2 O4W 2.329(6) .
Er2 O10 2.330(7) .
Er2 O7 2.339(7) .
Er2 O8 2.360(6) .
Er2 O5W 2.401(6) .
Er2 O9 2.455(6) .
Er3 O17 2.259(6) 2_757
Er3 O18 2.312(7) 1_444
Er3 O11 2.326(6) .
Er3 O7W 2.400(6) .
Er3 O2 2.400(6) .
Er3 O6W 2.418(6) .
Er3 O12 2.419(7) .
Er3 O3 2.583(6) .
O1 Er1 2.379(6) 1_445
O4 Er1 2.332(6) 1_445
O14 P1 1.545(7) .
O15 P1 1.482(8) .
O15 Er2 2.261(7) 2_657
O16 P1 1.471(7) .
O16 Er1 2.256(7) 2_757
O17 Er3 2.259(6) 2_757
O18 Er3 2.312(7) 1_666
O1W H1X 0.9601 .
O1W H1Y 0.9600 .
O2W H2X 0.9599 .
O2W H2Y 0.9589 .
O3W H3X 0.8500 .
O3W H3Y 0.8500 .
O4W H4X 0.8499 .
O4W H4Y 0.8500 .
O5W H5X 0.8500 .
O5W H5Y 0.8500 .
O6W H6X 0.8501 .
O6W H6Y 0.8505 .
O7W H7X 0.8494 .
O7W H7Y 0.9599 .
O8W H8X 0.8500 .
O8W H8Y 0.8500 .
O9W H9X 0.8499 .
O9W H9Y 0.8499 .
O10W H10X 0.8494 .
O10W H10Y 0.8500 .
O11W H11X 0.8500 .
O11W H11Y 0.8500 .
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_4
O1 C1 C2 O4 1.8(12) . .
O2 C1 C2 O4 179.7(8) . .
O1 C1 C2 O3 -174.6(9) . .
O2 C1 C2 O3 3.2(13) . .
O5 C3 C4 O6 4.7(13) . .
O8 C3 C4 O6 -174.4(8) . .
O5 C3 C4 O7 -177.9(8) . .
O8 C3 C4 O7 3.1(12) . .
O12 C5 C6 O10 -178.5(8) . .
O9 C5 C6 O10 -4.6(13) . .
O12 C5 C6 O11 -0.5(12) . .
O9 C5 C6 O11 173.5(8) . .
N1 C9 C10 C11 61.0(13) . .
C9 C10 C11 C12 -57.3(13) . .
C10 C11 C12 C13 57.6(12) . .
C10 C11 C12 C14 168.3(9) . .
C11 C12 C13 N1 -57.2(9) . .
C14 C12 C13 N1 -175.5(8) . .
C11 C12 C14 O17 150.3(9) . .
C13 C12 C14 O17 -94.4(9) . .
C11 C12 C14 O18 -31.6(13) . .
C13 C12 C14 O18 83.6(11) . .
C10 C9 N1 C8 179.4(9) . .
C10 C9 N1 C13 -67.8(11) . .
P1 C8 N1 C9 -61.3(11) . .
P1 C8 N1 C13 -177.1(7) . .
C12 C13 N1 C9 64.2(10) . .
C12 C13 N1 C8 -178.7(8) . .
O2 C1 O1 Er1 166.3(8) . 1_445
C2 C1 O1 Er1 -16.6(9) . 1_445
O1 C1 O2 Er3 -171.6(8) . .
C2 C1 O2 Er3 11.0(9) . .
O17 Er3 O2 C1 146.4(6) 2_757 .
O18 Er3 O2 C1 -104.8(6) 1_444 .
O11 Er3 O2 C1 67.2(6) . .
O7W Er3 O2 C1 -27.0(7) . .
O6W Er3 O2 C1 -155.9(5) . .
O12 Er3 O2 C1 85.9(6) . .
O3 Er3 O2 C1 -13.2(6) . .
O4 C2 O3 Er3 170.6(7) . .
C1 C2 O3 Er3 -12.8(12) . .
O17 Er3 O3 C2 -24.9(8) 2_757 .
O18 Er3 O3 C2 83.4(6) 1_444 .
O11 Er3 O3 C2 -65.3(6) . .
O7W Er3 O3 C2 -179.1(6) . .
O2 Er3 O3 C2 11.1(5) . .
O6W Er3 O3 C2 145.3(5) . .
O12 Er3 O3 C2 -123.8(6) . .
O3 C2 O4 Er1 -168.1(6) . 1_445
C1 C2 O4 Er1 14.7(11) . 1_445
O8 C3 O5 Er1 171.7(6) . .
C4 C3 O5 Er1 -7.3(10) . .
O16 Er1 O5 C3 -31.0(7) 2_757 .
O4 Er1 O5 C3 85.2(6) 1_665 .
O1 Er1 O5 C3 102.5(6) 1_665 .
O1W Er1 O5 C3 164.1(7) . .
O3W Er1 O5 C3 -87.8(6) . .
O6 Er1 O5 C3 5.2(6) . .
O2W Er1 O5 C3 -144.4(6) . .
O7 C4 O6 Er1 -176.8(7) . .
C3 C4 O6 Er1 0.4(11) . .
O16 Er1 O6 C4 151.5(7) 2_757 .
O4 Er1 O6 C4 -85.1(7) 1_665 .
O5 Er1 O6 C4 -2.8(7) . .
O1 Er1 O6 C4 -142.5(7) 1_665 .
O1W Er1 O6 C4 -27.3(8) . .
O3W Er1 O6 C4 69.5(7) . .
O2W Er1 O6 C4 122.3(7) . .
O6 C4 O7 Er2 171.4(7) . .
C3 C4 O7 Er2 -5.9(11) . .
O14 Er2 O7 C4 -75.9(7) . .
O15 Er2 O7 C4 178.2(6) 2_657 .
O4W Er2 O7 C4 74.4(7) . .
O10 Er2 O7 C4 -147.4(7) . .
O8 Er2 O7 C4 4.6(6) . .
O5W Er2 O7 C4 -5.5(8) . .
O9 Er2 O7 C4 142.1(7) . .
O5 C3 O8 Er2 -177.9(6) . .
C4 C3 O8 Er2 1.0(10) . .
O14 Er2 O8 C3 90.4(6) . .
O15 Er2 O8 C3 -175.7(6) 2_657 .
O4W Er2 O8 C3 -112.4(6) . .
O10 Er2 O8 C3 36.4(7) . .
O7 Er2 O8 C3 -2.8(6) . .
O5W Er2 O8 C3 170.2(7) . .
O9 Er2 O8 C3 -53.4(7) . .
O12 C5 O9 Er2 171.6(7) . .
C6 C5 O9 Er2 -1.8(10) . .
O14 Er2 O9 C5 15.7(8) . .
O15 Er2 O9 C5 -74.4(6) 2_657 .
O4W Er2 O9 C5 -166.0(7) . .
O10 Er2 O9 C5 4.3(6) . .
O7 Er2 O9 C5 84.9(6) . .
O8 Er2 O9 C5 133.1(6) . .
O5W Er2 O9 C5 -127.2(6) . .
O11 C6 O10 Er2 -168.6(7) . .
C5 C6 O10 Er2 9.1(11) . .
O14 Er2 O10 C6 -179.5(7) . .
O15 Er2 O10 C6 74.8(7) 2_657 .
O4W Er2 O10 C6 7.0(8) . .
O7 Er2 O10 C6 -85.2(7) . .
O8 Er2 O10 C6 -122.3(7) . .
O5W Er2 O10 C6 129.1(6) . .
O9 Er2 O10 C6 -7.4(6) . .
O10 C6 O11 Er3 -163.8(7) . .
C5 C6 O11 Er3 18.4(10) . .
O17 Er3 O11 C6 63.3(7) 2_757 .
O18 Er3 O11 C6 160.0(6) 1_444 .
O7W Er3 O11 C6 -77.9(7) . .
O2 Er3 O11 C6 147.2(7) . .
O6W Er3 O11 C6 13.4(8) . .
O12 Er3 O11 C6 -19.3(7) . .
O3 Er3 O11 C6 -139.6(7) . .
O9 C5 O12 Er3 170.1(7) . .
C6 C5 O12 Er3 -16.4(10) . .
O17 Er3 O12 C5 -62.2(6) 2_757 .
O18 Er3 O12 C5 -160.9(6) 1_444 .
O11 Er3 O12 C5 18.4(6) . .
O7W Er3 O12 C5 136.5(7) . .
O2 Er3 O12 C5 -1.0(8) . .
O6W Er3 O12 C5 -138.6(7) . .
O3 Er3 O12 C5 81.7(7) . .
O15 Er2 O14 P1 -56.5(8) 2_657 .
O4W Er2 O14 P1 45.2(10) . .
O10 Er2 O14 P1 -126.9(8) . .
O7 Er2 O14 P1 158.3(7) . .
O8 Er2 O14 P1 90.9(7) . .
O5W Er2 O14 P1 17.8(7) . .
O9 Er2 O14 P1 -138.1(6) . .
O18 C14 O17 Er3 16.2(17) . 2_757
C12 C14 O17 Er3 -165.8(6) . 2_757
O17 C14 O18 Er3 -60(3) . 1_666
C12 C14 O18 Er3 122(2) . 1_666
Er1 O16 P1 O15 154.5(6) 2_757 .
Er1 O16 P1 O14 25.5(8) 2_757 .
Er1 O16 P1 C8 -85.7(7) 2_757 .
Er2 O15 P1 O16 -50.4(7) 2_657 .
Er2 O15 P1 O14 79.7(6) 2_657 .
Er2 O15 P1 C8 -168.7(5) 2_657 .
Er2 O14 P1 O16 141.7(6) . .
Er2 O14 P1 O15 14.4(9) . .
Er2 O14 P1 C8 -102.9(8) . .
N1 C8 P1 O16 -31.4(9) . .
N1 C8 P1 O15 88.2(8) . .
N1 C8 P1 O14 -152.2(7) . .
