#------------------------------------------------------------------------------
#$Date: 2025-08-21 23:13:44 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301852 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/02/7060214.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_7060214
loop_
_publ_author_name
'Verma, Abhineet'
'Hossain, S. K. Saddam'
'Sunkari, Sailaja S.'
'Reibenspies, Joseph'
'Saha, Satyen'
_publ_section_title
;
 Ligand influence versus electronic configuration of d-metal ion in
 determining the fate of NIR emission from LnIII ions: a case study with
 CuII, NiII and ZnII complexes
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2696
_journal_page_last               2709
_journal_paper_doi               10.1039/D0NJ04020G
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C20 H22 Cu Er N5 O13'
_chemical_formula_sum            'C20 H22 Cu Er N5 O13'
_chemical_formula_weight         771.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc21h3sg
_audit_creation_date             2018-08-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-16 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.5830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7498(3)
_cell_length_b                   14.6319(4)
_cell_length_c                   14.6998(4)
_cell_measurement_reflns_used    9374
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.474
_cell_volume                     2484.23(12)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            86300
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.610
_diffrn_reflns_theta_min         1.981
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.290
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0783 before and 0.0481 after correction. The Ratio of minimum to maximum transmission is 0.8180. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5766
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0194
_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)+(0.0140P)²+4.3943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5027
_reflns_number_total             5766
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04020g2.cif
_cod_data_source_block           ssr5_a
_cod_depositor_comments
'Adding full bibliography for 7060214--7060223.cif.'
_cod_database_code               7060214
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.750
_shelx_estimated_absorpt_t_min   0.452
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 O1A, O2A, O3A, N1A, O1', O2', O3', N1'
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
O1A \\sim O2A \\sim O3A \\sim N1A \\sim O1' \\sim O2' \\sim O3' \\sim N1':
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Same fragment restrains
{O1A, O2A, O3A, N1A} sigma for 1-2: 0.005, 1-3: 0.04
as
{O1', O2', O3', N1'}
5. Others
 Sof(O1')=Sof(O2')=Sof(O3')=Sof(N1')=1-FVAR(1)
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(N1A)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C17(H17), C18(H18), C19(H19)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C20(H20A,H20B,H20C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.26344(2) 0.25073(2) 0.56610(2) 0.01172(3) Uani 1 1 d . . . . .
Cu1 Cu 0.54942(2) 0.26969(2) 0.53381(2) 0.01208(6) Uani 1 1 d . . . . .
O1 O 0.19970(15) 0.16297(12) 0.41616(12) 0.0166(4) Uani 1 1 d . . . . .
O2 O 0.41035(14) 0.19763(11) 0.49578(12) 0.0145(3) Uani 1 1 d . . . . .
O3 O 0.43218(14) 0.34390(11) 0.57493(12) 0.0136(3) Uani 1 1 d . . . . .
O4 O 0.25605(15) 0.40611(12) 0.63974(12) 0.0171(4) Uani 1 1 d . . . . .
O1A O 0.4088(10) 0.2146(7) 0.7023(7) 0.0289(14) Uani 0.425(14) 1 d D U P A 1
O2A O 0.3744(9) 0.2031(8) 0.8436(4) 0.0403(19) Uani 0.425(14) 1 d D U P A 1
O3A O 0.2363(9) 0.2387(11) 0.7284(8) 0.0264(13) Uani 0.425(14) 1 d D U P A 1
N1A N 0.3419(9) 0.2188(8) 0.7609(5) 0.0293(13) Uani 0.425(14) 1 d D U P A 1
O1' O 0.3936(7) 0.2376(5) 0.7155(5) 0.0265(11) Uani 0.575(14) 1 d D U P A 2
O2' O 0.3337(7) 0.2434(6) 0.8465(3) 0.0441(16) Uani 0.575(14) 1 d D U P A 2
O3' O 0.2091(7) 0.2411(8) 0.7151(5) 0.0248(11) Uani 0.575(14) 1 d D U P A 2
N1' N 0.3118(7) 0.2409(5) 0.7616(3) 0.0287(12) Uani 0.575(14) 1 d D U P A 2
O1B O 0.26435(16) 0.09127(12) 0.60187(13) 0.0195(4) Uani 1 1 d . . . . .
O2B O 0.1146(2) 0.00378(14) 0.60420(15) 0.0359(5) Uani 1 1 d . . . . .
O3B O 0.09304(15) 0.14974(13) 0.57324(13) 0.0218(4) Uani 1 1 d . . . . .
N1B N 0.1542(2) 0.07972(15) 0.59318(15) 0.0199(5) Uani 1 1 d . . . . .
O1C O 0.22120(15) 0.36008(12) 0.43923(12) 0.0188(4) Uani 1 1 d . . . . .
O2C O 0.08146(15) 0.32416(12) 0.50949(12) 0.0186(4) Uani 1 1 d . . . . .
O3C O 0.0589(2) 0.43597(16) 0.40838(17) 0.0421(6) Uani 1 1 d . . . . .
N1C N 0.11794(19) 0.37538(15) 0.45065(15) 0.0202(5) Uani 1 1 d . . . . .
N1 N 0.64810(18) 0.16471(14) 0.50860(14) 0.0148(4) Uani 1 1 d . . . . .
N2 N 0.66439(17) 0.36813(14) 0.55524(13) 0.0124(4) Uani 1 1 d . . . . .
C1 C 0.0831(2) 0.1529(2) 0.3647(2) 0.0305(7) Uani 1 1 d . . . . .
H1A H 0.058207 0.089274 0.368187 0.046 Uiso 1 1 calc GR . . . .
H1B H 0.081218 0.169592 0.299916 0.046 Uiso 1 1 calc GR . . . .
H1C H 0.030910 0.192995 0.391258 0.046 Uiso 1 1 calc GR . . . .
C2 C 0.2843(2) 0.11131(17) 0.38595(16) 0.0142(5) Uani 1 1 d . . . . .
C3 C 0.3972(2) 0.13235(16) 0.43115(16) 0.0134(5) Uani 1 1 d . . . . .
C4 C 0.4900(2) 0.08395(17) 0.40738(17) 0.0153(5) Uani 1 1 d . . . . .
C5 C 0.4680(2) 0.01373(18) 0.34022(18) 0.0187(5) Uani 1 1 d . . . . .
H5 H 0.530463 -0.021014 0.325524 0.022 Uiso 1 1 calc R . . . .
C6 C 0.3570(2) -0.00446(18) 0.29624(17) 0.0194(5) Uani 1 1 d . . . . .
H6 H 0.343244 -0.050625 0.250082 0.023 Uiso 1 1 calc R . . . .
C7 C 0.2639(2) 0.04445(17) 0.31885(17) 0.0171(5) Uani 1 1 d . . . . .
H7 H 0.187162 0.031722 0.288177 0.021 Uiso 1 1 calc R . . . .
C8 C 0.6082(2) 0.09840(17) 0.45456(17) 0.0161(5) Uani 1 1 d . . . . .
H8 H 0.662803 0.053446 0.444351 0.019 Uiso 1 1 calc R . . . .
C9 C 0.7730(2) 0.15296(18) 0.55249(19) 0.0192(5) Uani 1 1 d . . . . .
H9A H 0.822059 0.169935 0.507144 0.023 Uiso 1 1 calc R . . . .
H9B H 0.787582 0.087782 0.568612 0.023 Uiso 1 1 calc R . . . .
C10 C 0.8073(2) 0.21047(19) 0.63890(18) 0.0203(5) Uani 1 1 d . . . . .
H10A H 0.866212 0.177140 0.683522 0.024 Uiso 1 1 calc R . . . .
H10B H 0.738735 0.219908 0.668101 0.024 Uiso 1 1 calc R . . . .
C11 C 0.8561(2) 0.30323(18) 0.61818(19) 0.0206(6) Uani 1 1 d . . . . .
H11A H 0.862856 0.342292 0.673901 0.025 Uiso 1 1 calc R . . . .
H11B H 0.934886 0.294482 0.604670 0.025 Uiso 1 1 calc R . . . .
C12 C 0.7822(2) 0.35217(17) 0.53708(18) 0.0169(5) Uani 1 1 d . . . . .
H12A H 0.818432 0.411401 0.526644 0.020 Uiso 1 1 calc R . . . .
H12B H 0.777793 0.314806 0.480398 0.020 Uiso 1 1 calc R . . . .
C13 C 0.6444(2) 0.44957(16) 0.58234(16) 0.0132(5) Uani 1 1 d . . . . .
H13 H 0.705289 0.492609 0.584109 0.016 Uiso 1 1 calc R . . . .
C14 C 0.5404(2) 0.48287(16) 0.61024(15) 0.0118(5) Uani 1 1 d . . . . .
C15 C 0.4420(2) 0.42848(16) 0.60782(15) 0.0117(5) Uani 1 1 d . . . . .
C16 C 0.3476(2) 0.46634(17) 0.64183(16) 0.0132(5) Uani 1 1 d . . . . .
C17 C 0.3494(2) 0.55453(17) 0.67394(17) 0.0155(5) Uani 1 1 d . . . . .
H17 H 0.284605 0.578380 0.696329 0.019 Uiso 1 1 calc R . . . .
C18 C 0.4470(2) 0.60920(17) 0.67363(17) 0.0173(5) Uani 1 1 d . . . . .
H18 H 0.448109 0.670568 0.694874 0.021 Uiso 1 1 calc R . . . .
C19 C 0.5412(2) 0.57404(16) 0.64259(16) 0.0144(5) Uani 1 1 d . . . . .
H19 H 0.607579 0.611197 0.642804 0.017 Uiso 1 1 calc R . . . .
C20 C 0.1637(2) 0.4372(2) 0.6854(2) 0.0276(7) Uani 1 1 d . . . . .
H20A H 0.105591 0.388776 0.683089 0.041 Uiso 1 1 calc GR . . . .
H20B H 0.127513 0.491744 0.653894 0.041 Uiso 1 1 calc GR . . . .
H20C H 0.195575 0.452011 0.750072 0.041 Uiso 1 1 calc GR . . . .
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'
Cu Cu 0.3201 1.2651 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Er1 O3 62.24(6) . . ?
O2 Er1 O1A 80.0(2) . . ?
O2 Er1 O3A 130.5(3) . . ?
O2 Er1 O1' 88.84(18) . . ?
O2 Er1 O3' 137.6(2) . . ?
O2 Er1 O1B 78.24(6) . . ?
O2 Er1 O3B 119.35(6) . . ?
O2 Er1 O1C 86.68(6) . . ?
O2 Er1 O2C 133.50(6) . . ?
O3 Er1 O1A 68.3(2) . . ?
O3 Er1 O3A 103.9(3) . . ?
O3 Er1 O1' 67.67(16) . . ?
O3 Er1 O3' 110.0(2) . . ?
O3 Er1 O1B 125.06(6) . . ?
O3 Er1 O3B 174.43(6) . . ?
O3 Er1 O1C 73.59(6) . . ?
O3 Er1 O2C 116.14(6) . . ?
O1A Er1 O3A 52.2(2) . . ?
O1A Er1 O3B 106.4(2) . . ?
O3A Er1 O3B 70.9(3) . . ?
O1' Er1 O3B 106.80(16) . . ?
O3' Er1 O1' 53.23(15) . . ?
O3' Er1 O3B 65.0(2) . . ?
O3' Er1 O1C 133.4(3) . . ?
O3' Er1 O2C 88.5(2) . . ?
O1B Er1 O1A 68.5(2) . . ?
O1B Er1 O3A 73.4(4) . . ?
O1B Er1 O1' 75.43(18) . . ?
O1B Er1 O3' 74.5(3) . . ?
O1B Er1 O3B 52.18(6) . . ?
O1B Er1 O1C 143.18(6) . . ?
O1B Er1 O2C 118.72(6) . . ?
O1C Er1 O1A 141.6(2) . . ?
O1C Er1 O3A 137.8(3) . . ?
O1C Er1 O1' 138.20(17) . . ?
O1C Er1 O3B 111.53(6) . . ?
O2C Er1 O1A 145.7(2) . . ?
O2C Er1 O3A 95.8(3) . . ?
O2C Er1 O1' 135.86(19) . . ?
O2C Er1 O3B 67.10(6) . . ?
O2C Er1 O1C 52.99(6) . . ?
O2 Cu1 Er1 38.22(5) . . ?
O2 Cu1 N1 90.89(8) . . ?
O2 Cu1 N2 164.89(8) . . ?
O3 Cu1 Er1 40.89(5) . . ?
O3 Cu1 O2 77.57(7) . . ?
O3 Cu1 N1 163.48(8) . . ?
O3 Cu1 N2 92.67(8) . . ?
N1 Cu1 Er1 124.73(6) . . ?
N2 Cu1 Er1 133.54(6) . . ?
N2 Cu1 N1 100.85(8) . . ?
C1 O1 Er1 127.23(15) . . ?
C2 O1 Er1 116.06(14) . . ?
C2 O1 C1 116.3(2) . . ?
Cu1 O2 Er1 110.39(7) . . ?
C3 O2 Er1 124.19(15) . . ?
C3 O2 Cu1 125.11(15) . . ?
Cu1 O3 Er1 107.09(7) . . ?
C15 O3 Er1 124.62(14) . . ?
C15 O3 Cu1 128.16(15) . . ?
C16 O4 Er1 119.61(14) . . ?
C16 O4 C20 115.71(19) . . ?
C20 O4 Er1 124.61(15) . . ?
N1A O1A Er1 96.8(6) . . ?
N1A O3A Er1 95.1(6) . . ?
O1A N1A Er1 57.3(5) . . ?
O1A N1A O3A 115.9(7) . . ?
O2A N1A Er1 178.5(7) . . ?
O2A N1A O1A 122.9(7) . . ?
O2A N1A O3A 121.2(8) . . ?
O3A N1A Er1 58.7(6) . . ?
N1' O1' Er1 93.8(4) . . ?
N1' O3' Er1 96.1(4) . . ?
O1' N1' Er1 59.5(4) . . ?
O2' N1' Er1 175.4(5) . . ?
O2' N1' O1' 120.3(6) . . ?
O2' N1' O3' 123.2(6) . . ?
O3' N1' Er1 57.4(4) . . ?
O3' N1' O1' 116.6(5) . . ?
N1B O1B Er1 98.18(14) . . ?
N1B O3B Er1 93.65(14) . . ?
O1B N1B Er1 55.47(11) . . ?
O2B N1B Er1 175.5(2) . . ?
O2B N1B O1B 120.3(2) . . ?
O2B N1B O3B 123.8(2) . . ?
O3B N1B Er1 60.51(12) . . ?
O3B N1B O1B 116.0(2) . . ?
N1C O1C Er1 94.56(13) . . ?
N1C O2C Er1 96.26(14) . . ?
O1C N1C Er1 58.86(12) . . ?
O1C N1C O2C 115.6(2) . . ?
O2C N1C Er1 57.20(12) . . ?
O3C N1C Er1 173.0(2) . . ?
O3C N1C O1C 121.7(2) . . ?
O3C N1C O2C 122.7(2) . . ?
C8 N1 Cu1 122.38(17) . . ?
C8 N1 C9 113.3(2) . . ?
C9 N1 Cu1 124.26(16) . . ?
C12 N2 Cu1 119.75(15) . . ?
C13 N2 Cu1 124.64(17) . . ?
C13 N2 C12 115.6(2) . . ?
O1 C2 C3 113.6(2) . . ?
C7 C2 O1 125.2(2) . . ?
C7 C2 C3 121.2(2) . . ?
O2 C3 C2 118.0(2) . . ?
O2 C3 C4 123.1(2) . . ?
C4 C3 C2 118.9(2) . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 C8 122.0(2) . . ?
C5 C4 C8 118.4(2) . . ?
C6 C5 C4 120.4(2) . . ?
C5 C6 C7 120.4(2) . . ?
C2 C7 C6 119.6(2) . . ?
N1 C8 C4 127.9(2) . . ?
N1 C9 C10 112.7(2) . . ?
C9 C10 C11 112.3(2) . . ?
C12 C11 C10 113.2(2) . . ?
N2 C12 C11 110.7(2) . . ?
N2 C13 C14 127.6(2) . . ?
C15 C14 C13 122.7(2) . . ?
C15 C14 C19 120.0(2) . . ?
C19 C14 C13 117.3(2) . . ?
O3 C15 C14 123.8(2) . . ?
O3 C15 C16 118.3(2) . . ?
C14 C15 C16 117.9(2) . . ?
O4 C16 C15 113.6(2) . . ?
C17 C16 O4 124.7(2) . . ?
C17 C16 C15 121.8(2) . . ?
C16 C17 C18 119.9(2) . . ?
C19 C18 C17 119.9(2) . . ?
C18 C19 C14 120.6(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O2 2.3037(16) . ?
Er1 O3 2.3900(16) . ?
Er1 O1A 2.440(12) . ?
Er1 O3A 2.470(12) . ?
Er1 O1' 2.442(8) . ?
Er1 O3' 2.395(9) . ?
Er1 O1B 2.3913(18) . ?
Er1 O3B 2.5060(18) . ?
Er1 O1C 2.4382(18) . ?
Er1 O2C 2.4012(18) . ?
Cu1 O2 1.9388(17) . ?
Cu1 O3 1.9359(16) . ?
Cu1 N1 2.000(2) . ?
Cu1 N2 1.960(2) . ?
O1 C1 1.445(3) . ?
O1 C2 1.385(3) . ?
O2 C3 1.336(3) . ?
O3 C15 1.326(3) . ?
O4 C16 1.386(3) . ?
O4 C20 1.450(3) . ?
O1A N1A 1.270(6) . ?
O2A N1A 1.228(5) . ?
O3A N1A 1.278(6) . ?
O1' N1' 1.274(5) . ?
O2' N1' 1.228(4) . ?
O3' N1' 1.273(5) . ?
O1B N1B 1.288(3) . ?
O2B N1B 1.227(3) . ?
O3B N1B 1.255(3) . ?
O1C N1C 1.275(3) . ?
O2C N1C 1.277(3) . ?
O3C N1C 1.223(3) . ?
N1 C8 1.287(3) . ?
N1 C9 1.500(3) . ?
N2 C12 1.476(3) . ?
N2 C13 1.292(3) . ?
C2 C3 1.405(3) . ?
C2 C7 1.379(3) . ?
C3 C4 1.397(3) . ?
C4 C5 1.416(3) . ?
C4 C8 1.449(3) . ?
C5 C6 1.371(4) . ?
C6 C7 1.397(4) . ?
C9 C10 1.515(4) . ?
C10 C11 1.526(4) . ?
C11 C12 1.519(4) . ?
C13 C14 1.443(3) . ?
C14 C15 1.398(3) . ?
C14 C19 1.416(3) . ?
C15 C16 1.412(3) . ?
C16 C17 1.373(3) . ?
C17 C18 1.399(4) . ?
C18 C19 1.372(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350032
