#------------------------------------------------------------------------------
#$Date: 2019-05-03 22:25:03 +0300 (Fri, 03 May 2019) $
#$Revision: 214914 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/15/2021542.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_2021542
loop_
_publ_author_name
'Bai, Chao'
'Liu, Bin'
'Hu, Huai-Ming'
'Li, Jin-Dian'
'Wang, Xiaofang'
'Xue, Ganglin'
_publ_section_title
;
 Structural investigation of one- and three-dimensional lanthanide(III)
 coordination polymers based on functionalized terpyridine carboxylate and
 aromatic dicarboxylate ligands
;
_journal_coeditor_code           QP3023
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              422
_journal_page_last               432
_journal_paper_doi               10.1107/S2053229619003437
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Er (C8 H4 O4) (C22 H14 N3 O2)], H2 O'
_chemical_formula_moiety         'C30 H18 Er N3 O6, H2 O'
_chemical_formula_sum            'C30 H20 Er N3 O7'
_chemical_formula_weight         699.73
_chemical_name_systematic
'catena-Poly[[erbium(III)-μ₂-(benzene-1,2-dicarboxylato)-μ₂-[2-(2,2':6',2''-terpyridin-4'-yl)benzoato]] monohydrate]'
_space_group_IT_number           2
_space_group_name_Hall           '-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                102.958(4)
_cell_angle_beta                 110.528(3)
_cell_angle_gamma                106.984(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7193(18)
_cell_length_b                   11.6076(19)
_cell_length_c                   12.511(3)
_cell_measurement_reflns_used    2506
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      3.12
_cell_volume                     1298.2(4)
_computing_cell_refinement
;
SMART (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area detector'
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6417
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    3.288
_exptl_absorpt_correction_T_max  0.613
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.240
_refine_diff_density_min         -1.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0537P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                3976
_reflns_number_total             4531
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            qp3023sup1.cif
_cod_data_source_block           nw2203
_cod_depositor_comments
'Adding full bibliography for 2021540--2021549.cif.'
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               2021542
_cod_database_fobs_code          2021542
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_symmetry_multiplicity
Er Er1 0.78398(3) 0.30057(2) 0.49095(2) 0.02352(11) Uani d . 1 1
N N1 0.8902(5) 0.1736(5) 0.6035(5) 0.0304(12) Uani d . 1 1
N N2 0.6529(5) 0.2068(5) 0.6039(4) 0.0257(11) Uani d . 1 1
N N3 0.5415(5) 0.3204(5) 0.4515(4) 0.0276(11) Uani d . 1 1
O O1 0.1828(4) -0.1645(4) 0.6650(4) 0.0379(11) Uani d . 1 1
O O2 0.3965(5) -0.1053(4) 0.6667(4) 0.0377(11) Uani d . 1 1
O O3 0.8701(4) 0.4623(4) 0.6661(4) 0.0355(10) Uani d . 1 1
O O4 0.9627(6) 0.6032(6) 0.8555(5) 0.0603(15) Uani d . 1 1
O O5 1.0272(4) 0.3975(4) 0.5384(4) 0.0311(10) Uani d . 1 1
O O6 1.2298(4) 0.5796(4) 0.6311(4) 0.0329(10) Uani d . 1 1
O O7 0.9876(9) 0.1360(7) 0.0479(8) 0.114(3) Uani d . 1 1
C C1 1.0007(7) 0.1481(6) 0.5937(6) 0.0363(15) Uani d . 1 1
H H1 1.0375 0.1796 0.5440 0.044 Uiso calc R 1 1
C C2 1.0621(7) 0.0789(7) 0.6519(7) 0.0410(17) Uani d . 1 1
H H2 1.1400 0.0653 0.6435 0.049 Uiso calc R 1 1
C C3 1.0066(8) 0.0289(8) 0.7240(7) 0.0489(19) Uani d . 1 1
H H3 1.0443 -0.0213 0.7629 0.059 Uiso calc R 1 1
C C4 0.8945(8) 0.0551(7) 0.7368(7) 0.0467(18) Uani d . 1 1
H H4 0.8560 0.0237 0.7856 0.056 Uiso calc R 1 1
C C5 0.8393(6) 0.1287(6) 0.6765(6) 0.0286(13) Uani d . 1 1
C C6 0.7191(6) 0.1605(6) 0.6873(6) 0.0295(14) Uani d . 1 1
C C7 0.6752(7) 0.1414(6) 0.7761(6) 0.0305(14) Uani d . 1 1
H H7 0.7270 0.1151 0.8354 0.037 Uiso calc R 1 1
C C8 0.5536(6) 0.1617(6) 0.7764(5) 0.0272(13) Uani d . 1 1
C C9 0.4845(6) 0.2054(6) 0.6895(6) 0.0298(14) Uani d . 1 1
H H9 0.4025 0.2194 0.6867 0.036 Uiso calc R 1 1
C C10 0.5366(6) 0.2288(6) 0.6058(5) 0.0283(13) Uani d . 1 1
C C11 0.4656(6) 0.2769(6) 0.5103(5) 0.0251(13) Uani d . 1 1
C C12 0.3291(7) 0.2772(7) 0.4857(6) 0.0392(16) Uani d . 1 1
H H12 0.2794 0.2451 0.5276 0.047 Uiso calc R 1 1
C C13 0.2662(7) 0.3253(7) 0.3985(7) 0.0443(18) Uani d . 1 1
H H13 0.1756 0.3279 0.3818 0.053 Uiso calc R 1 1
C C14 0.3450(7) 0.3694(7) 0.3374(6) 0.0401(16) Uani d . 1 1
H H14 0.3068 0.4005 0.2768 0.048 Uiso calc R 1 1
C C15 0.4793(7) 0.3663(6) 0.3676(6) 0.0348(15) Uani d . 1 1
H H15 0.5311 0.3984 0.3272 0.042 Uiso calc R 1 1
C C16 0.4982(6) 0.1361(6) 0.8658(5) 0.0273(13) Uani d . 1 1
C C17 0.5628(7) 0.2293(6) 0.9834(6) 0.0332(15) Uani d . 1 1
H H17 0.6435 0.3045 1.0064 0.040 Uiso calc R 1 1
C C18 0.5083(7) 0.2112(6) 1.0656(6) 0.0362(15) Uani d . 1 1
H H18 0.5535 0.2733 1.1442 0.043 Uiso calc R 1 1
C C19 0.3862(7) 0.1008(7) 1.0317(6) 0.0371(16) Uani d . 1 1
H H19 0.3480 0.0904 1.0868 0.045 Uiso calc R 1 1
C C20 0.3216(7) 0.0070(6) 0.9178(6) 0.0322(14) Uani d . 1 1
H H20 0.2400 -0.0671 0.8957 0.039 Uiso calc R 1 1
C C21 0.3785(6) 0.0228(6) 0.8341(5) 0.0251(13) Uani d . 1 1
C C22 0.3151(7) -0.0878(6) 0.7153(5) 0.0290(13) Uani d . 1 1
C C23 0.9661(7) 0.5192(6) 0.7779(6) 0.0344(15) Uani d . 1 1
C C24 1.0898(6) 0.4756(6) 0.8175(5) 0.0284(13) Uani d . 1 1
C C25 1.1246(8) 0.4472(7) 0.9240(6) 0.0414(17) Uani d . 1 1
H H25 1.0726 0.4563 0.9689 0.050 Uiso calc R 1 1
C C26 1.2339(8) 0.4060(7) 0.9636(7) 0.053(2) Uani d . 1 1
H H26 1.2512 0.3819 1.0316 0.063 Uiso calc R 1 1
C C27 1.3177(8) 0.4004(7) 0.9033(7) 0.0457(18) Uani d . 1 1
H H27 1.3941 0.3752 0.9317 0.055 Uiso calc R 1 1
C C28 1.2879(7) 0.4327(6) 0.7986(6) 0.0368(15) Uani d . 1 1
H H28 1.3467 0.4318 0.7590 0.044 Uiso calc R 1 1
C C29 1.1715(6) 0.4659(5) 0.7538(5) 0.0249(13) Uani d . 1 1
C C30 1.1374(6) 0.4821(6) 0.6308(5) 0.0255(13) Uani d . 1 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'
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'
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
O3 Er1 O6 . 2_766 96.82(16)
O3 Er1 O5 . . 77.69(15)
O6 Er1 O5 2_766 . 80.24(14)
O3 Er1 O2 . 2_656 152.60(16)
O6 Er1 O2 2_766 2_656 94.98(16)
O5 Er1 O2 . 2_656 128.82(14)
O3 Er1 O1 . 2_656 151.84(15)
O6 Er1 O1 2_766 2_656 82.97(16)
O5 Er1 O1 . 2_656 74.52(14)
O2 Er1 O1 2_656 2_656 54.38(14)
O3 Er1 N1 . . 90.57(16)
O6 Er1 N1 2_766 . 154.82(16)
O5 Er1 N1 . . 77.88(16)
O2 Er1 N1 2_656 . 89.15(17)
O1 Er1 N1 2_656 . 79.32(16)
O3 Er1 N2 . . 75.62(16)
O6 Er1 N2 2_766 . 140.50(15)
O5 Er1 N2 . . 133.12(15)
O2 Er1 N2 2_656 . 79.54(15)
O1 Er1 N2 2_656 . 121.52(15)
N1 Er1 N2 . . 64.67(15)
O3 Er1 N3 . . 84.27(15)
O6 Er1 N3 2_766 . 76.75(15)
O5 Er1 N3 . . 148.72(16)
O2 Er1 N3 2_656 . 74.49(15)
O1 Er1 N3 2_656 . 122.59(15)
N1 Er1 N3 . . 128.09(15)
N2 Er1 N3 . . 64.03(15)
O3 Er1 C22 . 2_656 175.19(16)
O6 Er1 C22 2_766 2_656 87.76(17)
O5 Er1 C22 . 2_656 101.72(16)
O2 Er1 C22 2_656 2_656 27.22(16)
O1 Er1 C22 2_656 2_656 27.20(16)
N1 Er1 C22 . 2_656 84.64(17)
N2 Er1 C22 . 2_656 101.76(17)
N3 Er1 C22 . 2_656 98.27(17)
C1 N1 C5 . . 117.4(5)
C1 N1 Er1 . . 121.3(4)
C5 N1 Er1 . . 121.4(4)
C10 N2 C6 . . 117.8(5)
C10 N2 Er1 . . 121.3(4)
C6 N2 Er1 . . 119.0(4)
C15 N3 C11 . . 116.5(5)
C15 N3 Er1 . . 122.9(4)
C11 N3 Er1 . . 120.4(4)
C22 O1 Er1 . 2_656 91.2(4)
C22 O2 Er1 . 2_656 94.4(4)
C23 O3 Er1 . . 146.4(4)
C30 O5 Er1 . . 134.4(4)
C30 O6 Er1 . 2_766 133.5(4)
N1 C1 C2 . . 123.9(6)
N1 C1 H1 . . 118.0
C2 C1 H1 . . 118.0
C1 C2 C3 . . 118.8(6)
C1 C2 H2 . . 120.6
C3 C2 H2 . . 120.6
C4 C3 C2 . . 118.4(7)
C4 C3 H3 . . 120.8
C2 C3 H3 . . 120.8
C3 C4 C5 . . 119.5(7)
C3 C4 H4 . . 120.3
C5 C4 H4 . . 120.3
N1 C5 C4 . . 122.0(6)
N1 C5 C6 . . 116.1(5)
C4 C5 C6 . . 121.9(6)
N2 C6 C7 . . 122.1(6)
N2 C6 C5 . . 116.1(5)
C7 C6 C5 . . 121.8(5)
C6 C7 C8 . . 120.0(6)
C6 C7 H7 . . 120.0
C8 C7 H7 . . 120.0
C9 C8 C7 . . 117.5(6)
C9 C8 C16 . . 120.6(5)
C7 C8 C16 . . 121.9(5)
C8 C9 C10 . . 120.3(6)
C8 C9 H9 . . 119.8
C10 C9 H9 . . 119.8
N2 C10 C9 . . 122.1(5)
N2 C10 C11 . . 115.7(5)
C9 C10 C11 . . 122.2(5)
N3 C11 C12 . . 122.5(5)
N3 C11 C10 . . 116.4(5)
C12 C11 C10 . . 121.1(5)
C11 C12 C13 . . 120.2(6)
C11 C12 H12 . . 119.9
C13 C12 H12 . . 119.9
C12 C13 C14 . . 117.0(6)
C12 C13 H13 . . 121.5
C14 C13 H13 . . 121.5
C15 C14 C13 . . 119.2(6)
C15 C14 H14 . . 120.4
C13 C14 H14 . . 120.4
N3 C15 C14 . . 124.6(6)
N3 C15 H15 . . 117.7
C14 C15 H15 . . 117.7
C17 C16 C21 . . 118.6(6)
C17 C16 C8 . . 119.6(5)
C21 C16 C8 . . 121.8(5)
C18 C17 C16 . . 120.7(6)
C18 C17 H17 . . 119.6
C16 C17 H17 . . 119.6
C17 C18 C19 . . 120.2(6)
C17 C18 H18 . . 119.9
C19 C18 H18 . . 119.9
C20 C19 C18 . . 120.4(6)
C20 C19 H19 . . 119.8
C18 C19 H19 . . 119.8
C19 C20 C21 . . 119.9(6)
C19 C20 H20 . . 120.1
C21 C20 H20 . . 120.1
C16 C21 C20 . . 120.1(6)
C16 C21 C22 . . 121.4(5)
C20 C21 C22 . . 118.3(5)
O1 C22 O2 . . 119.9(6)
O1 C22 C21 . . 120.9(5)
O2 C22 C21 . . 119.3(5)
O1 C22 Er1 . 2_656 61.6(3)
O2 C22 Er1 . 2_656 58.4(3)
C21 C22 Er1 . 2_656 174.5(4)
O4 C23 O3 . . 124.8(6)
O4 C23 C24 . . 118.3(6)
O3 C23 C24 . . 116.9(5)
C29 C24 C25 . . 118.8(6)
C29 C24 C23 . . 122.7(5)
C25 C24 C23 . . 118.5(6)
C26 C25 C24 . . 121.1(7)
C26 C25 H25 . . 119.4
C24 C25 H25 . . 119.4
C27 C26 C25 . . 120.2(6)
C27 C26 H26 . . 119.9
C25 C26 H26 . . 119.9
C26 C27 C28 . . 119.6(6)
C26 C27 H27 . . 120.2
C28 C27 H27 . . 120.2
C29 C28 C27 . . 120.4(6)
C29 C28 H28 . . 119.8
C27 C28 H28 . . 119.8
C28 C29 C24 . . 119.8(5)
C28 C29 C30 . . 115.8(5)
C24 C29 C30 . . 124.3(5)
O5 C30 O6 . . 125.4(5)
O5 C30 C29 . . 118.8(5)
O6 C30 C29 . . 115.8(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Er1 O3 . 2.214(4)
Er1 O6 2_766 2.281(4)
Er1 O5 . 2.306(4)
Er1 O2 2_656 2.351(4)
Er1 O1 2_656 2.421(4)
Er1 N1 . 2.497(5)
Er1 N2 . 2.519(5)
Er1 N3 . 2.560(5)
Er1 C22 2_656 2.752(6)
N1 C1 . 1.340(8)
N1 C5 . 1.341(8)
N2 C10 . 1.350(7)
N2 C6 . 1.355(7)
N3 C15 . 1.341(8)
N3 C11 . 1.344(7)
O1 C22 . 1.258(7)
O1 Er1 2_656 2.421(4)
O2 C22 . 1.262(7)
O2 Er1 2_656 2.351(4)
O3 C23 . 1.276(8)
O4 C23 . 1.231(8)
O5 C30 . 1.246(7)
O6 C30 . 1.266(7)
O6 Er1 2_766 2.281(4)
C1 C2 . 1.358(9)
C1 H1 . 0.9300
C2 C3 . 1.382(10)
C2 H2 . 0.9300
C3 C4 . 1.375(10)
C3 H3 . 0.9300
C4 C5 . 1.386(9)
C4 H4 . 0.9300
C5 C6 . 1.482(8)
C6 C7 . 1.386(8)
C7 C8 . 1.392(8)
C7 H7 . 0.9300
C8 C9 . 1.376(8)
C8 C16 . 1.483(8)
C9 C10 . 1.390(8)
C9 H9 . 0.9300
C10 C11 . 1.492(8)
C11 C12 . 1.387(8)
C12 C13 . 1.390(9)
C12 H12 . 0.9300
C13 C14 . 1.390(9)
C13 H13 . 0.9300
C14 C15 . 1.368(9)
C14 H14 . 0.9300
C15 H15 . 0.9300
C16 C17 . 1.396(8)
C16 C21 . 1.399(8)
C17 C18 . 1.374(9)
C17 H17 . 0.9300
C18 C19 . 1.387(9)
C18 H18 . 0.9300
C19 C20 . 1.366(9)
C19 H19 . 0.9300
C20 C21 . 1.404(8)
C20 H20 . 0.9300
C21 C22 . 1.498(8)
C22 Er1 2_656 2.752(6)
C23 C24 . 1.518(9)
C24 C29 . 1.386(8)
C24 C25 . 1.394(8)
C25 C26 . 1.368(10)
C25 H25 . 0.9300
C26 C27 . 1.367(11)
C26 H26 . 0.9300
C27 C28 . 1.398(9)
C27 H27 . 0.9300
C28 C29 . 1.380(8)
C28 H28 . 0.9300
C29 C30 . 1.521(8)
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O3 Er1 N1 C1 . . -112.2(5)
O6 Er1 N1 C1 2_766 . -4.8(7)
O5 Er1 N1 C1 . . -35.0(5)
O2 Er1 N1 C1 2_656 . 95.2(5)
O1 Er1 N1 C1 2_656 . 41.3(5)
N2 Er1 N1 C1 . . 174.0(5)
N3 Er1 N1 C1 . . 164.6(4)
C22 Er1 N1 C1 2_656 . 68.3(5)
O3 Er1 N1 C5 . . 67.5(5)
O6 Er1 N1 C5 2_766 . 175.0(4)
O5 Er1 N1 C5 . . 144.8(5)
O2 Er1 N1 C5 2_656 . -85.1(5)
O1 Er1 N1 C5 2_656 . -138.9(5)
N2 Er1 N1 C5 . . -6.3(4)
N3 Er1 N1 C5 . . -15.7(6)
C22 Er1 N1 C5 2_656 . -112.0(5)
O3 Er1 N2 C10 . . 80.2(5)
O6 Er1 N2 C10 2_766 . -3.0(6)
O5 Er1 N2 C10 . . 137.4(4)
O2 Er1 N2 C10 2_656 . -88.2(5)
O1 Er1 N2 C10 2_656 . -124.3(4)
N1 Er1 N2 C10 . . 177.8(5)
N3 Er1 N2 C10 . . -10.4(4)
C22 Er1 N2 C10 2_656 . -104.0(5)
O3 Er1 N2 C6 . . -83.9(4)
O6 Er1 N2 C6 2_766 . -167.1(4)
O5 Er1 N2 C6 . . -26.7(5)
O2 Er1 N2 C6 2_656 . 107.8(5)
O1 Er1 N2 C6 2_656 . 71.7(5)
N1 Er1 N2 C6 . . 13.7(4)
N3 Er1 N2 C6 . . -174.5(5)
C22 Er1 N2 C6 2_656 . 91.9(5)
O3 Er1 N3 C15 . . 109.3(5)
O6 Er1 N3 C15 2_766 . 10.9(5)
O5 Er1 N3 C15 . . 54.6(6)
O2 Er1 N3 C15 2_656 . -88.2(5)
O1 Er1 N3 C15 2_656 . -61.6(5)
N1 Er1 N3 C15 . . -164.5(4)
N2 Er1 N3 C15 . . -173.9(5)
C22 Er1 N3 C15 2_656 . -74.8(5)
O3 Er1 N3 C11 . . -74.7(4)
O6 Er1 N3 C11 2_766 . -173.1(5)
O5 Er1 N3 C11 . . -129.4(4)
O2 Er1 N3 C11 2_656 . 87.8(4)
O1 Er1 N3 C11 2_656 . 114.3(4)
N1 Er1 N3 C11 . . 11.5(5)
N2 Er1 N3 C11 . . 2.1(4)
C22 Er1 N3 C11 2_656 . 101.2(4)
O6 Er1 O3 C23 2_766 . -131.3(7)
O5 Er1 O3 C23 . . -52.9(7)
O2 Er1 O3 C23 2_656 . 113.8(7)
O1 Er1 O3 C23 2_656 . -43.5(9)
N1 Er1 O3 C23 . . 24.5(7)
N2 Er1 O3 C23 . . 88.2(7)
N3 Er1 O3 C23 . . 152.8(7)
C22 Er1 O3 C23 2_656 . 31(2)
O3 Er1 O5 C30 . . 10.7(5)
O6 Er1 O5 C30 2_766 . 110.0(5)
O2 Er1 O5 C30 2_656 . -161.5(5)
O1 Er1 O5 C30 2_656 . -164.7(6)
N1 Er1 O5 C30 . . -82.6(5)
N2 Er1 O5 C30 . . -45.8(6)
N3 Er1 O5 C30 . . 66.9(6)
C22 Er1 O5 C30 2_656 . -164.4(5)
C5 N1 C1 C2 . . 0.7(10)
Er1 N1 C1 C2 . . -179.5(5)
N1 C1 C2 C3 . . 1.4(11)
C1 C2 C3 C4 . . -2.1(11)
C2 C3 C4 C5 . . 0.8(12)
C1 N1 C5 C4 . . -2.1(9)
Er1 N1 C5 C4 . . 178.2(5)
C1 N1 C5 C6 . . 178.9(6)
Er1 N1 C5 C6 . . -0.8(7)
C3 C4 C5 N1 . . 1.3(11)
C3 C4 C5 C6 . . -179.7(7)
C10 N2 C6 C7 . . -3.0(9)
Er1 N2 C6 C7 . . 161.6(5)
C10 N2 C6 C5 . . 175.7(5)
Er1 N2 C6 C5 . . -19.7(7)
N1 C5 C6 N2 . . 13.5(8)
C4 C5 C6 N2 . . -165.5(6)
N1 C5 C6 C7 . . -167.8(6)
C4 C5 C6 C7 . . 13.2(10)
N2 C6 C7 C8 . . 4.4(9)
C5 C6 C7 C8 . . -174.3(6)
C6 C7 C8 C9 . . -2.5(9)
C6 C7 C8 C16 . . 176.9(6)
C7 C8 C9 C10 . . -0.4(9)
C16 C8 C9 C10 . . -179.8(6)
C6 N2 C10 C9 . . 0.0(9)
Er1 N2 C10 C9 . . -164.3(5)
C6 N2 C10 C11 . . -178.7(5)
Er1 N2 C10 C11 . . 17.1(7)
C8 C9 C10 N2 . . 1.7(9)
C8 C9 C10 C11 . . -179.7(6)
C15 N3 C11 C12 . . 0.9(9)
Er1 N3 C11 C12 . . -175.3(5)
C15 N3 C11 C10 . . -178.6(5)
Er1 N3 C11 C10 . . 5.2(7)
N2 C10 C11 N3 . . -14.3(8)
C9 C10 C11 N3 . . 167.0(6)
N2 C10 C11 C12 . . 166.3(6)
C9 C10 C11 C12 . . -12.4(9)
N3 C11 C12 C13 . . -0.9(10)
C10 C11 C12 C13 . . 178.5(6)
C11 C12 C13 C14 . . 1.3(11)
C12 C13 C14 C15 . . -1.6(11)
C11 N3 C15 C14 . . -1.3(10)
Er1 N3 C15 C14 . . 174.8(5)
C13 C14 C15 N3 . . 1.7(11)
C9 C8 C16 C17 . . -98.3(7)
C7 C8 C16 C17 . . 82.4(8)
C9 C8 C16 C21 . . 79.0(8)
C7 C8 C16 C21 . . -100.3(7)
C21 C16 C17 C18 . . -1.1(9)
C8 C16 C17 C18 . . 176.3(6)
C16 C17 C18 C19 . . -1.3(10)
C17 C18 C19 C20 . . 2.1(10)
C18 C19 C20 C21 . . -0.4(10)
C17 C16 C21 C20 . . 2.8(9)
C8 C16 C21 C20 . . -174.5(5)
C17 C16 C21 C22 . . -172.6(5)
C8 C16 C21 C22 . . 10.0(9)
C19 C20 C21 C16 . . -2.1(9)
C19 C20 C21 C22 . . 173.5(6)
Er1 O1 C22 O2 2_656 . 4.3(6)
Er1 O1 C22 C21 2_656 . -174.4(5)
Er1 O2 C22 O1 2_656 . -4.4(6)
Er1 O2 C22 C21 2_656 . 174.2(5)
C16 C21 C22 O1 . . -152.6(6)
C20 C21 C22 O1 . . 31.9(8)
C16 C21 C22 O2 . . 28.7(9)
C20 C21 C22 O2 . . -146.8(6)
C16 C21 C22 Er1 . 2_656 92(4)
C20 C21 C22 Er1 . 2_656 -83(4)
Er1 O3 C23 O4 . . -168.3(6)
Er1 O3 C23 C24 . . 9.4(10)
O4 C23 C24 C29 . . -131.5(7)
O3 C23 C24 C29 . . 50.6(8)
O4 C23 C24 C25 . . 46.9(9)
O3 C23 C24 C25 . . -131.0(6)
C29 C24 C25 C26 . . -2.3(10)
C23 C24 C25 C26 . . 179.3(6)
C24 C25 C26 C27 . . 4.4(11)
C25 C26 C27 C28 . . -2.2(11)
C26 C27 C28 C29 . . -2.2(11)
C27 C28 C29 C24 . . 4.3(9)
C27 C28 C29 C30 . . -172.3(6)
C25 C24 C29 C28 . . -2.1(9)
C23 C24 C29 C28 . . 176.3(6)
C25 C24 C29 C30 . . 174.2(6)
C23 C24 C29 C30 . . -7.3(9)
Er1 O5 C30 O6 . . -131.5(5)
Er1 O5 C30 C29 . . 52.1(8)
Er1 O6 C30 O5 2_766 . 28.6(9)
Er1 O6 C30 C29 2_766 . -154.9(4)
C28 C29 C30 O5 . . 107.1(6)
C24 C29 C30 O5 . . -69.4(8)
C28 C29 C30 O6 . . -69.7(7)
C24 C29 C30 O6 . . 113.8(6)
