#------------------------------------------------------------------------------
#$Date: 2019-02-03 22:57:48 +0200 (Sun, 03 Feb 2019) $
#$Revision: 213464 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/14/2021420.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_2021420
loop_
_publ_author_name
'Xiang, Zheng'
'Shan, Yue-Bin'
'Li, Tao'
'Huang, Chang-Cang'
'Huang, Xi-He'
'Lin, Mei-Jin'
_publ_section_title
;
 Four isostructural lanthanide(III) coordination compounds based on a new
 N-oxydic pyridyl naphthalenediimide ligand: synthesis and
 characterization
;
_journal_coeditor_code           QF3018
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              38
_journal_page_last               45
_journal_paper_doi               10.1107/S2053229618017357
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Er (C26 H16 N4 O4)1.5 (N O3)3], C H4 O'
_chemical_formula_sum            'C40 H28 Er N9 O19'
_chemical_formula_weight         1105.97
_chemical_name_systematic
'catena-poly[[[tris(nitrato-κ²O,O')erbium(III)]-bis{μ-N,N'-bis[(1-oxidopyridin-1-ium-3-yl)methyl]-1,8:4,5-naphthalenetetracarboxdiimide-κ²O:O'}-[tris(nitrato-κ²O,O')erbium(III)]-μ-N,N'-bis[(1-oxidopyridin-1-ium-3-yl)methyl]-1,8:4,5-naphthalenetetracarboxdiimide-κ²O:O'] methanol disolvate]'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.532(2)
_cell_angle_beta                 103.449(2)
_cell_angle_gamma                106.019(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8242(2)
_cell_length_b                   15.2333(3)
_cell_length_c                   15.8956(4)
_cell_measurement_reflns_used    18978
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.0550
_cell_measurement_theta_min      2.4360
_cell_volume                     2011.59(10)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28106
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.184
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.718
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         8170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0316P)²+0.6579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                7631
_reflns_number_total             8170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            qf3018sup1.cif
_cod_data_source_block           Er
_cod_depositor_comments
'Adding full bibliography for 2021417--2021420.cif.'
_cod_original_cell_volume        2011.59(8)
_cod_original_formula_sum        'C39 H24 Er N9 O18, C H4 O'
_cod_database_code               2021420
_cod_database_fobs_code          2021420
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_occupancy
Er Er1 0.22946(2) 0.17565(2) 0.36282(2) 0.01769(4) Uani d 1
O O1 0.99472(18) 0.84675(12) 0.74378(11) 0.0230(3) Uani d 1
O O2 1.0602(2) 0.57422(16) 0.92877(18) 0.0495(6) Uani d 1
O O3 0.82346(19) 0.77957(12) 1.03827(12) 0.0258(4) Uani d 1
O O4 0.3666(2) 0.15172(12) 0.72605(13) 0.0316(4) Uani d 1
O O5 0.12580(19) 0.35943(13) 0.82364(14) 0.0340(4) Uani d 1
O O6 0.06495(18) 0.07741(12) 0.40385(11) 0.0232(3) Uani d 1
O O7 0.17572(18) 0.30551(12) 0.45406(11) 0.0242(4) Uani d 1
O O8 -0.3054(2) 0.31558(12) 0.13102(13) 0.0303(4) Uani d 1
O O9 -0.36415(19) 0.12900(13) 0.29931(12) 0.0286(4) Uani d 1
O O10 0.49477(19) 0.28587(13) 0.45017(12) 0.0295(4) Uani d 1
O O11 0.37604(18) 0.22434(12) 0.52846(12) 0.0266(4) Uani d 1
O O12 0.6227(2) 0.29777(15) 0.58844(14) 0.0417(5) Uani d 1
O O13 0.15268(19) 0.00023(12) 0.25146(11) 0.0242(4) Uani d 1
O O14 0.3666(2) 0.06619(13) 0.36790(12) 0.0292(4) Uani d 1
O O15 0.2962(2) -0.08570(13) 0.25710(14) 0.0371(4) Uani d 1
O O16 0.31656(19) 0.16296(12) 0.23051(12) 0.0245(4) Uani d 1
O O17 0.2956(2) 0.30459(12) 0.29839(12) 0.0281(4) Uani d 1
O O18 0.3569(2) 0.27318(13) 0.17117(12) 0.0296(4) Uani d 1
N N1 1.0442(2) 0.87895(14) 0.83843(13) 0.0182(4) Uani d 1
N N2 0.9366(2) 0.67765(14) 0.97257(14) 0.0227(4) Uani d 1
N N3 0.0016(2) 0.10215(13) 0.46947(13) 0.0204(4) Uani d 1
N N4 0.2470(2) 0.25651(14) 0.77338(13) 0.0221(4) Uani d 1
N N5 0.1036(2) 0.35643(14) 0.41982(14) 0.0229(4) Uani d 1
N N6 -0.3507(2) 0.22229(15) 0.21369(15) 0.0232(4) Uani d 1
N N7 0.5023(2) 0.27039(15) 0.52505(15) 0.0271(5) Uani d 1
N N8 0.2730(2) -0.00866(15) 0.29151(15) 0.0254(5) Uani d 1
N N9 0.3248(2) 0.24828(14) 0.23171(14) 0.0215(4) Uani d 1
C C1 1.1114(2) 0.97919(17) 0.89431(17) 0.0205(5) Uani d 1
H H1 1.1193 1.0259 0.8665 0.025 Uiso calc 1
C C2 1.1685(2) 1.01298(17) 0.99206(17) 0.0219(5) Uani d 1
H H2 1.2172 1.0834 1.0321 0.026 Uiso calc 1
C C3 1.1550(2) 0.94468(18) 1.03216(16) 0.0212(5) Uani d 1
H H3 1.1933 0.9683 1.0997 0.025 Uiso calc 1
C C4 1.0853(2) 0.84149(17) 0.97382(17) 0.0208(5) Uani d 1
C C5 1.0310(2) 0.81015(17) 0.87589(16) 0.0200(5) Uani d 1
H H5 0.9841 0.7401 0.8345 0.024 Uiso calc 1
C C6 1.0800(3) 0.76660(19) 1.01728(18) 0.0277(5) Uani d 1
H H6A 1.1639 0.7435 1.0124 0.033 Uiso calc 1
H H6B 1.0979 0.8017 1.0861 0.033 Uiso calc 1
C C7 0.9418(3) 0.58218(19) 0.93045(18) 0.0281(5) Uani d 1
C C8 0.7964(3) 0.49367(18) 0.88884(17) 0.0227(5) Uani d 1
C C9 0.7899(3) 0.39722(19) 0.84103(18) 0.0282(5) Uani d 1
H H9 0.8792 0.3876 0.8349 0.034 Uiso calc 1
C C10 0.6528(3) 0.31411(18) 0.80189(18) 0.0275(5) Uani d 1
H H10 0.6500 0.2482 0.7699 0.033 Uiso calc 1
C C11 0.5217(3) 0.32636(16) 0.80900(16) 0.0211(5) Uani d 1
C C12 0.3759(3) 0.23780(17) 0.76629(16) 0.0234(5) Uani d 1
C C13 0.2439(3) 0.35158(17) 0.81951(16) 0.0224(5) Uani d 1
C C14 0.3911(3) 0.43918(16) 0.86410(15) 0.0188(5) Uani d 1
C C15 0.3966(3) 0.53435(16) 0.91258(16) 0.0189(5) Uani d 1
H H15 0.3069 0.5440 0.9179 0.023 Uiso calc 1
C C16 0.5365(3) 0.61767(17) 0.95440(16) 0.0197(5) Uani d 1
H H16 0.5405 0.6834 0.9884 0.024 Uiso calc 1
C C17 0.6666(3) 0.60535(16) 0.94685(15) 0.0180(4) Uani d 1
C C18 0.8109(3) 0.69465(17) 0.98993(16) 0.0198(5) Uani d 1
C C19 0.6637(3) 0.50820(16) 0.89768(15) 0.0177(4) Uani d 1
C C20 0.5244(3) 0.42394(16) 0.85681(15) 0.0181(5) Uani d 1
C C21 -0.1423(3) 0.09616(19) 0.44062(18) 0.0280(5) Uani d 1
H H21 -0.1965 0.0753 0.3749 0.034 Uiso calc 1
C C22 -0.2101(3) 0.1203(2) 0.5064(2) 0.0352(6) Uani d 1
H H22 -0.3105 0.1180 0.4867 0.042 Uiso calc 1
C C23 -0.1317(3) 0.14807(19) 0.60191(19) 0.0306(6) Uani d 1
H H23 -0.1774 0.1659 0.6481 0.037 Uiso calc 1
C C24 0.0138(3) 0.14965(16) 0.62946(16) 0.0230(5) Uani d 1
C C25 0.0791(3) 0.12728(16) 0.56094(16) 0.0208(5) Uani d 1
H H25 0.1798 0.1298 0.5789 0.025 Uiso calc 1
C C26 0.1005(3) 0.16960(17) 0.73045(17) 0.0258(5) Uani d 1
H H26A 0.0382 0.1828 0.7703 0.031 Uiso calc 1
H H26B 0.1190 0.1088 0.7298 0.031 Uiso calc 1
C C27 0.1846(3) 0.44537(19) 0.4232(2) 0.0336(6) Uani d 1
H H27 0.2923 0.4723 0.4501 0.040 Uiso calc 1
C C28 0.1114(3) 0.4971(2) 0.3875(2) 0.0419(7) Uani d 1
H H28 0.1684 0.5602 0.3903 0.050 Uiso calc 1
C C29 -0.0457(3) 0.4574(2) 0.3475(2) 0.0375(6) Uani d 1
H H29 -0.0970 0.4924 0.3218 0.045 Uiso calc 1
C C30 -0.1267(3) 0.36572(18) 0.34546(18) 0.0262(5) Uani d 1
C C31 -0.0486(3) 0.31749(17) 0.38357(16) 0.0233(5) Uani d 1
H H31 -0.1031 0.2558 0.3843 0.028 Uiso calc 1
C C32 -0.2978(3) 0.31633(18) 0.30159(18) 0.0271(5) Uani d 1
H H32A -0.3382 0.3007 0.3487 0.033 Uiso calc 1
H H32B -0.3381 0.3641 0.2861 0.033 Uiso calc 1
C C33 -0.3579(3) 0.23246(18) 0.12875(18) 0.0226(5) Uani d 1
C C34 -0.4299(2) 0.13881(17) 0.03847(17) 0.0205(5) Uani d 1
C C35 -0.4696(2) 0.04465(17) 0.04302(17) 0.0205(5) Uani d 1
C C36 -0.4470(2) 0.03785(17) 0.13134(17) 0.0211(5) Uani d 1
C C37 -0.3855(2) 0.13082(18) 0.22191(18) 0.0226(5) Uani d 1
C C38 -0.4545(3) 0.14337(18) -0.04859(18) 0.0222(5) Uani d 1
H H38 -0.4294 0.2072 -0.0508 0.027 Uiso calc 1
C C39 -0.4839(3) -0.05512(18) 0.13403(18) 0.0228(5) Uani d 1
H H39 -0.4677 -0.0593 0.1936 0.027 Uiso calc 1
O O19 0.2943(2) 0.41900(17) 0.65389(14) 0.0473(5) Uani d 1
H H19 0.2513 0.3739 0.5975 0.071 Uiso calc 1
C C40 0.4443(3) 0.4755(2) 0.6678(2) 0.0415(7) Uani d 1
H H40A 0.4440 0.4995 0.6178 0.062 Uiso calc 1
H H40B 0.5033 0.4329 0.6648 0.062 Uiso calc 1
H H40C 0.4901 0.5335 0.7306 0.062 Uiso calc 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'
Er Er -0.2586 4.9576 '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
O1 Er1 O7 2_666 . 79.09(6) y
O1 Er1 O10 2_666 . 144.60(6) y
O1 Er1 O11 2_666 . 146.51(6) y
O1 Er1 O13 2_666 . 80.18(6) y
O1 Er1 O14 2_666 . 132.67(6) y
O1 Er1 O16 2_666 . 83.62(6) y
O1 Er1 O17 2_666 . 73.72(6) y
O1 Er1 N7 2_666 . 159.94(6) ?
O1 Er1 N8 2_666 . 106.49(6) ?
O1 Er1 N9 2_666 . 76.58(5) ?
O6 Er1 O1 . 2_666 80.84(6) y
O6 Er1 O7 . . 85.34(6) y
O6 Er1 O10 . . 130.32(6) y
O6 Er1 O11 . . 78.07(6) y
O6 Er1 O13 . . 71.92(6) y
O6 Er1 O14 . . 85.66(6) y
O6 Er1 O16 . . 139.20(5) y
O6 Er1 O17 . . 150.89(6) y
O6 Er1 N7 . . 103.73(6) ?
O6 Er1 N8 . . 78.78(6) ?
O6 Er1 N9 . . 154.22(6) ?
O7 Er1 O10 . . 86.52(6) y
O7 Er1 O11 . . 73.55(6) y
O7 Er1 O13 . . 151.31(6) y
O7 Er1 O14 . . 144.70(6) y
O7 Er1 O16 . . 128.14(6) y
O7 Er1 O17 . . 76.28(6) y
O7 Er1 N7 . . 81.80(6) ?
O7 Er1 N8 . . 161.93(6) ?
O7 Er1 N9 . . 102.23(6) ?
O10 Er1 O11 . . 52.69(5) y
O10 Er1 O13 . . 121.47(6) y
O10 Er1 O17 . . 71.50(6) y
O10 Er1 N7 . . 26.61(6) ?
O10 Er1 N8 . . 97.17(6) ?
O10 Er1 N9 . . 75.15(5) ?
O11 Er1 O13 . . 116.76(6) y
O11 Er1 O17 . . 116.84(6) y
O11 Er1 N7 . . 26.39(6) ?
O11 Er1 N8 . . 94.58(6) ?
O11 Er1 N9 . . 127.67(5) ?
O13 Er1 O17 . . 116.25(5) y
O13 Er1 N7 . . 119.87(6) ?
O13 Er1 N8 . . 26.41(6) ?
O13 Er1 N9 . . 91.95(5) ?
O14 Er1 O10 . . 73.77(6) y
O14 Er1 O11 . . 71.20(6) y
O14 Er1 O13 . . 52.53(6) y
O14 Er1 O17 . . 122.11(6) y
O14 Er1 N7 . . 67.39(6) ?
O14 Er1 N8 . . 26.18(6) ?
O14 Er1 N9 . . 100.60(6) ?
O16 Er1 O10 . . 80.21(6) y
O16 Er1 O11 . . 128.73(6) y
O16 Er1 O13 . . 68.36(5) y
O16 Er1 O14 . . 77.73(6) y
O16 Er1 O17 . . 51.93(5) y
O16 Er1 N7 . . 103.69(6) ?
O16 Er1 N8 . . 69.91(5) ?
O16 Er1 N9 . . 25.91(5) ?
O17 Er1 N7 . . 95.86(6) ?
O17 Er1 N8 . . 121.68(5) ?
O17 Er1 N9 . . 26.04(5) ?
N7 Er1 N8 . . 93.57(6) ?
N7 Er1 N9 . . 101.74(6) ?
N8 Er1 N9 . . 95.80(6) ?
N1 O1 Er1 . 2_666 131.48(13) ?
N3 O6 Er1 . . 130.55(12) ?
N5 O7 Er1 . . 124.98(12) ?
N7 O10 Er1 . . 95.21(13) ?
N7 O11 Er1 . . 95.33(13) ?
N8 O13 Er1 . . 95.07(12) ?
N8 O14 Er1 . . 95.95(13) ?
N9 O16 Er1 . . 97.97(12) ?
N9 O17 Er1 . . 93.90(12) ?
O1 N1 C1 . . 118.84(18) ?
O1 N1 C5 . . 119.23(18) ?
C1 N1 C5 . . 121.88(19) ?
C7 N2 C6 . . 117.9(2) ?
C18 N2 C6 . . 116.1(2) ?
C18 N2 C7 . . 125.04(19) ?
O6 N3 C21 . . 118.69(19) ?
O6 N3 C25 . . 119.57(19) ?
C25 N3 C21 . . 121.7(2) ?
C12 N4 C13 . . 125.53(19) ?
C12 N4 C26 . . 118.17(19) ?
C13 N4 C26 . . 116.3(2) ?
O7 N5 C27 . . 119.6(2) ?
C31 N5 O7 . . 119.01(19) ?
C31 N5 C27 . . 121.3(2) ?
C33 N6 C32 . . 116.89(19) ?
C33 N6 C37 . . 125.0(2) ?
C37 N6 C32 . . 118.1(2) ?
O10 N7 Er1 . . 58.19(11) ?
O11 N7 Er1 . . 58.28(11) ?
O11 N7 O10 . . 115.45(19) ?
O12 N7 Er1 . . 170.18(17) ?
O12 N7 O10 . . 122.1(2) ?
O12 N7 O11 . . 122.5(2) ?
O13 N8 Er1 . . 58.52(10) ?
O14 N8 Er1 . . 57.87(11) ?
O14 N8 O13 . . 116.22(19) ?
O15 N8 Er1 . . 175.74(16) ?
O15 N8 O13 . . 121.4(2) ?
O15 N8 O14 . . 122.4(2) ?
O16 N9 Er1 . . 56.12(10) ?
O17 N9 Er1 . . 60.06(11) ?
O17 N9 O16 . . 116.09(18) ?
O18 N9 Er1 . . 175.51(15) ?
O18 N9 O16 . . 121.5(2) ?
O18 N9 O17 . . 122.42(19) ?
N1 C1 H1 . . 120.4 ?
N1 C1 C2 . . 119.2(2) ?
C2 C1 H1 . . 120.4 ?
C1 C2 H2 . . 119.9 ?
C1 C2 C3 . . 120.1(2) ?
C3 C2 H2 . . 119.9 ?
C2 C3 H3 . . 119.9 ?
C2 C3 C4 . . 120.2(2) ?
C4 C3 H3 . . 119.9 ?
C3 C4 C6 . . 120.2(2) ?
C5 C4 C3 . . 118.2(2) ?
C5 C4 C6 . . 121.5(2) ?
N1 C5 C4 . . 120.4(2) ?
N1 C5 H5 . . 119.8 ?
C4 C5 H5 . . 119.8 ?
N2 C6 C4 . . 114.53(19) ?
N2 C6 H6A . . 108.6 ?
N2 C6 H6B . . 108.6 ?
C4 C6 H6A . . 108.6 ?
C4 C6 H6B . . 108.6 ?
H6A C6 H6B . . 107.6 ?
O2 C7 N2 . . 120.6(2) ?
O2 C7 C8 . . 122.6(2) ?
N2 C7 C8 . . 116.8(2) ?
C9 C8 C7 . . 120.5(2) ?
C9 C8 C19 . . 119.9(2) ?
C19 C8 C7 . . 119.5(2) ?
C8 C9 H9 . . 119.8 ?
C8 C9 C10 . . 120.4(2) ?
C10 C9 H9 . . 119.8 ?
C9 C10 H10 . . 119.6 ?
C11 C10 C9 . . 120.8(2) ?
C11 C10 H10 . . 119.6 ?
C10 C11 C12 . . 120.5(2) ?
C10 C11 C20 . . 120.2(2) ?
C20 C11 C12 . . 119.3(2) ?
O4 C12 N4 . . 120.3(2) ?
O4 C12 C11 . . 122.4(2) ?
N4 C12 C11 . . 117.25(19) ?
O5 C13 N4 . . 120.3(2) ?
O5 C13 C14 . . 123.0(2) ?
N4 C13 C14 . . 116.6(2) ?
C15 C14 C13 . . 119.6(2) ?
C15 C14 C20 . . 120.7(2) ?
C20 C14 C13 . . 119.8(2) ?
C14 C15 H15 . . 120.3 ?
C14 C15 C16 . . 119.5(2) ?
C16 C15 H15 . . 120.3 ?
C15 C16 H16 . . 119.5 ?
C17 C16 C15 . . 121.1(2) ?
C17 C16 H16 . . 119.5 ?
C16 C17 C18 . . 119.6(2) ?
C16 C17 C19 . . 120.4(2) ?
C19 C17 C18 . . 119.9(2) ?
O3 C18 N2 . . 120.1(2) ?
O3 C18 C17 . . 123.3(2) ?
N2 C18 C17 . . 116.6(2) ?
C8 C19 C17 . . 121.4(2) ?
C8 C19 C20 . . 119.6(2) ?
C17 C19 C20 . . 118.9(2) ?
C11 C20 C14 . . 121.5(2) ?
C11 C20 C19 . . 119.1(2) ?
C19 C20 C14 . . 119.4(2) ?
N3 C21 H21 . . 120.1 ?
N3 C21 C22 . . 119.8(2) ?
C22 C21 H21 . . 120.1 ?
C21 C22 H22 . . 120.1 ?
C21 C22 C23 . . 119.8(3) ?
C23 C22 H22 . . 120.1 ?
C22 C23 H23 . . 120.2 ?
C24 C23 C22 . . 119.5(2) ?
C24 C23 H23 . . 120.2 ?
C23 C24 C26 . . 122.4(2) ?
C25 C24 C23 . . 118.6(2) ?
C25 C24 C26 . . 118.9(2) ?
N3 C25 C24 . . 120.6(2) ?
N3 C25 H25 . . 119.7 ?
C24 C25 H25 . . 119.7 ?
N4 C26 C24 . . 112.06(18) ?
N4 C26 H26A . . 109.2 ?
N4 C26 H26B . . 109.2 ?
C24 C26 H26A . . 109.2 ?
C24 C26 H26B . . 109.2 ?
H26A C26 H26B . . 107.9 ?
N5 C27 H27 . . 120.1 ?
N5 C27 C28 . . 119.8(2) ?
C28 C27 H27 . . 120.1 ?
C27 C28 H28 . . 120.0 ?
C27 C28 C29 . . 120.1(3) ?
C29 C28 H28 . . 120.0 ?
C28 C29 H29 . . 120.5 ?
C28 C29 C30 . . 118.9(3) ?
C30 C29 H29 . . 120.5 ?
C29 C30 C32 . . 122.3(2) ?
C31 C30 C29 . . 118.9(2) ?
C31 C30 C32 . . 118.7(2) ?
N5 C31 C30 . . 120.9(2) ?
N5 C31 H31 . . 119.6 ?
C30 C31 H31 . . 119.6 ?
N6 C32 C30 . . 112.0(2) ?
N6 C32 H32A . . 109.2 ?
N6 C32 H32B . . 109.2 ?
C30 C32 H32A . . 109.2 ?
C30 C32 H32B . . 109.2 ?
H32A C32 H32B . . 107.9 ?
O8 C33 N6 . . 119.9(2) ?
O8 C33 C34 . . 122.7(2) ?
N6 C33 C34 . . 117.4(2) ?
C35 C34 C33 . . 119.0(2) ?
C38 C34 C33 . . 120.7(2) ?
C38 C34 C35 . . 120.3(2) ?
C34 C35 C35 . 2_455 118.9(3) ?
C34 C35 C36 . . 121.5(2) ?
C36 C35 C35 . 2_455 119.6(3) ?
C35 C36 C37 . . 120.1(2) ?
C39 C36 C35 . . 120.4(2) ?
C39 C36 C37 . . 119.5(2) ?
O9 C37 N6 . . 121.0(2) ?
O9 C37 C36 . . 122.6(2) ?
N6 C37 C36 . . 116.3(2) ?
C34 C38 H38 . . 119.5 ?
C34 C38 C39 . 2_455 120.9(2) ?
C39 C38 H38 2_455 . 119.5 ?
C36 C39 C38 . 2_455 119.8(2) ?
C36 C39 H39 . . 120.1 ?
C38 C39 H39 2_455 . 120.1 ?
C40 O19 H19 . . 109.5 ?
O19 C40 H40A . . 109.5 ?
O19 C40 H40B . . 109.5 ?
O19 C40 H40C . . 109.5 ?
H40A C40 H40B . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
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
Er1 O1 2_666 2.3024(16) y
Er1 O6 . 2.2550(15) y
Er1 O7 . 2.3043(16) y
Er1 O10 . 2.4255(17) y
Er1 O11 . 2.4283(16) y
Er1 O13 . 2.4386(16) y
Er1 O14 . 2.4249(17) y
Er1 O16 . 2.4186(16) y
Er1 O17 . 2.5059(16) y
Er1 N7 . 2.842(2) ?
Er1 N8 . 2.848(2) ?
Er1 N9 . 2.8851(19) ?
O1 Er1 2_666 2.3024(16) ?
O1 N1 . 1.332(2) ?
O2 C7 . 1.207(3) ?
O3 C18 . 1.217(3) ?
O4 C12 . 1.218(3) ?
O5 C13 . 1.214(3) ?
O6 N3 . 1.336(2) ?
O7 N5 . 1.344(3) ?
O8 C33 . 1.213(3) ?
O9 C37 . 1.210(3) ?
O10 N7 . 1.278(3) ?
O11 N7 . 1.269(3) ?
O12 N7 . 1.217(3) ?
O13 N8 . 1.272(3) ?
O14 N8 . 1.263(3) ?
O15 N8 . 1.227(3) ?
O16 N9 . 1.273(2) ?
O17 N9 . 1.270(3) ?
O18 N9 . 1.220(2) ?
N1 C1 . 1.349(3) ?
N1 C5 . 1.359(3) ?
N2 C6 . 1.471(3) ?
N2 C7 . 1.404(3) ?
N2 C18 . 1.399(3) ?
N3 C21 . 1.348(3) ?
N3 C25 . 1.339(3) ?
N4 C12 . 1.394(3) ?
N4 C13 . 1.400(3) ?
N4 C26 . 1.476(3) ?
N5 C27 . 1.345(3) ?
N5 C31 . 1.342(3) ?
N6 C32 . 1.479(3) ?
N6 C33 . 1.398(3) ?
N6 C37 . 1.398(3) ?
C1 H1 . 0.9500 ?
C1 C2 . 1.376(3) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.383(3) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.391(3) ?
C4 C5 . 1.383(3) ?
C4 C6 . 1.514(3) ?
C5 H5 . 0.9500 ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 C8 . 1.482(3) ?
C8 C9 . 1.385(3) ?
C8 C19 . 1.411(3) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.395(4) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.376(4) ?
C11 C12 . 1.483(3) ?
C11 C20 . 1.414(3) ?
C13 C14 . 1.483(3) ?
C14 C15 . 1.374(3) ?
C14 C20 . 1.415(3) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.411(3) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.368(3) ?
C17 C18 . 1.480(3) ?
C17 C19 . 1.412(3) ?
C19 C20 . 1.415(3) ?
C21 H21 . 0.9500 ?
C21 C22 . 1.370(4) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.387(4) ?
C23 H23 . 0.9500 ?
C23 C24 . 1.385(4) ?
C24 C25 . 1.382(3) ?
C24 C26 . 1.513(3) ?
C25 H25 . 0.9500 ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C27 H27 . 0.9500 ?
C27 C28 . 1.371(4) ?
C28 H28 . 0.9500 ?
C28 C29 . 1.387(4) ?
C29 H29 . 0.9500 ?
C29 C30 . 1.390(4) ?
C30 C31 . 1.374(3) ?
C30 C32 . 1.511(3) ?
C31 H31 . 0.9500 ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
C33 C34 . 1.482(3) ?
C34 C35 . 1.410(3) ?
C34 C38 . 1.377(3) ?
C35 C35 2_455 1.416(5) ?
C35 C36 . 1.413(3) ?
C36 C37 . 1.484(3) ?
C36 C39 . 1.380(3) ?
C38 H38 . 0.9500 ?
C38 C39 2_455 1.402(3) ?
C39 C38 2_455 1.402(3) ?
C39 H39 . 0.9500 ?
O19 H19 . 0.8400 ?
O19 C40 . 1.408(4) ?
C40 H40A . 0.9800 ?
C40 H40B . 0.9800 ?
C40 H40C . 0.9800 ?
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
O19 H19 O7 0.84 2.01 2.816(2) 161.1
