#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/74/4307443.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_4307443
loop_
_publ_author_name
'Takuya Shiga'
'Nobuhiro Ito'
'Akiko Hidaka'
'Hisashi Ōkawa'
'Susumu Kitagawa'
'Masaaki Ohba'
_publ_contact_author_address
;Department of Synthetic Chemistry and Biological Chemistry,
Graduate School of Engineering,
Kyoto University,
Katsura, Nishikyo-ku, Kyoto 615-8510, Japan
;
_publ_contact_author_email       ohba@sbchem.kyoto-u.ac.jp
_publ_contact_author_fax         +81-75-383-2732
_publ_contact_author_name        'Masaaki Ohba'
_publ_contact_author_phone       +81-75-383-2807
_publ_section_title
;
Series of Trinuclear NiIILnIIINiII Complexes Derived from
2,6-Di(acetoacetyl)pyridine: Synthesis, Structure, and Magnetism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3492
_journal_page_last               3501
_journal_paper_doi               10.1021/ic0619153
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C34 H50 Er N5 Ni2 O23'
_chemical_formula_weight         1181.45
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.139(2)
_cell_angle_beta                 100.197(2)
_cell_angle_gamma                110.294(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8507(6)
_cell_length_b                   14.8700(6)
_cell_length_c                   16.5020(8)
_cell_measurement_reflns_used    15574
_cell_measurement_temperature    183.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     2228.7(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    DirectMethod
_diffrn_detector_area_resol_mean 8.00
_diffrn_measured_fraction_theta_full 0.9828
_diffrn_measured_fraction_theta_max 0.9828
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20537
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    2.788
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.78
_refine_diff_density_min         -1.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     586
_refine_ls_number_reflns         10028
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.0103
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.11200(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                8911
_reflns_number_total             10036
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic0619153si20061007_020931_16.cif
_cod_data_source_block
11_Ni2Er_D_[Ni2Er(L)2(NO3)2(H2O)(MeOH)3]NO3.Et2O.MeOH
_cod_original_cell_volume        2228.6(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C34 H50 Er N5 O23 Ni2 '
_cod_database_code               4307443
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er Er 0.31705(2) 0.55813(1) 0.25648(1) 0.01439(5) Uani 1.00 d . . .
Ni(1) Ni 0.04919(5) 0.30452(4) 0.20167(4) 0.0181(1) Uani 1.00 d . . .
Ni(2) Ni 0.58536(5) 0.81464(4) 0.31012(3) 0.0184(1) Uani 1.00 d . . .
O(1) O 0.0417(3) 0.1958(2) 0.2503(2) 0.0258(7) Uani 1.00 d . . .
O(2) O 0.2359(3) 0.4115(2) 0.2957(2) 0.0181(6) Uani 1.00 d . . .
O(3) O 0.4608(3) 0.7402(2) 0.3670(2) 0.0166(6) Uani 1.00 d . . .
O(4) O 0.6658(3) 0.9540(2) 0.4153(2) 0.0272(7) Uani 1.00 d . . .
O(5) O 0.7181(3) 0.8642(2) 0.2474(2) 0.0284(7) Uani 1.00 d . . .
O(6) O 0.4831(3) 0.6689(2) 0.2088(2) 0.0187(6) Uani 1.00 d . . .
O(7) O 0.0943(3) 0.4180(2) 0.1553(2) 0.0188(6) Uani 1.00 d . . .
O(8) O -0.1424(3) 0.2210(2) 0.1102(2) 0.0270(7) Uani 1.00 d . . .
O(9) O 0.4176(3) 0.4422(2) 0.1772(2) 0.0252(7) Uani 1.00 d . . .
O(10) O 0.5406(3) 0.5589(2) 0.3136(2) 0.0245(7) Uani 1.00 d . . .
O(11) O 0.6307(4) 0.4680(3) 0.2329(2) 0.037(1) Uani 1.00 d . . .
O(12) O 0.1544(3) 0.6054(2) 0.3213(2) 0.0243(7) Uani 1.00 d . . .
O(13) O 0.2005(3) 0.6602(2) 0.2189(2) 0.0201(7) Uani 1.00 d . . .
O(14) O 0.0516(3) 0.6947(3) 0.2826(2) 0.0308(8) Uani 1.00 d . . .
O(15) O 0.1904(4) 0.0151(3) 0.1755(3) 0.056(1) Uani 1.00 d . . .
O(16) O 0.3728(3) 0.0155(2) 0.2543(2) 0.0364(8) Uani 1.00 d . . .
O(17) O 0.1744(4) -0.1210(3) 0.2001(3) 0.049(1) Uani 1.00 d . . .
O(18) O 0.1359(3) 0.2350(2) 0.1117(2) 0.0249(7) Uani 1.00 d . . .
O(19) O -0.0431(3) 0.3645(3) 0.2920(2) 0.0290(8) Uani 1.00 d . . .
O(20) O 0.7294(3) 0.7720(2) 0.3754(2) 0.0291(8) Uani 1.00 d . . .
O(21) O 0.4339(3) 0.8467(2) 0.2459(2) 0.0260(7) Uani 1.00 d . . .
O(22) O 0.3557(4) 0.2064(3) 0.1821(2) 0.0405(10) Uani 1.00 d . . .
O(23) O 0.8258(8) 0.2324(7) 0.3633(5) 0.111(3) Uani 1.00 d . . .
N(1) N 0.3801(3) 0.5975(2) 0.4270(2) 0.0173(7) Uani 1.00 d . . .
N(2) N 0.2602(3) 0.5158(2) 0.0858(2) 0.0168(7) Uani 1.00 d . . .
N(3) N 0.5328(4) 0.4882(3) 0.2400(2) 0.0222(8) Uani 1.00 d . . .
N(4) N 0.1331(3) 0.6555(3) 0.2748(2) 0.0207(7) Uani 1.00 d . . .
N(5) N 0.2449(4) -0.0308(3) 0.2096(3) 0.0317(10) Uani 1.00 d . . .
C(1) C 0.0975(5) 0.1287(4) 0.3564(3) 0.037(1) Uani 1.00 d . . .
C(2) C 0.1167(4) 0.2177(3) 0.3280(3) 0.0231(10) Uani 1.00 d . . .
C(3) C 0.2135(4) 0.3220(3) 0.3922(3) 0.0237(10) Uani 1.00 d . . .
C(4) C 0.2594(4) 0.4110(3) 0.3758(3) 0.0190(9) Uani 1.00 d . . .
C(5) C 0.3396(4) 0.5174(3) 0.4524(3) 0.0191(9) Uani 1.00 d . . .
C(6) C 0.3637(5) 0.5353(3) 0.5432(3) 0.027(1) Uani 1.00 d . . .
C(7) C 0.4314(5) 0.6384(4) 0.6091(3) 0.031(1) Uani 1.00 d . . .
C(8) C 0.4725(5) 0.7204(3) 0.5827(3) 0.0272(10) Uani 1.00 d . . .
C(9) C 0.4470(4) 0.6975(3) 0.4914(2) 0.0181(8) Uani 1.00 d . . .
C(10) C 0.4963(4) 0.7783(3) 0.4557(2) 0.0183(8) Uani 1.00 d . . .
C(11) C 0.5779(4) 0.8829(3) 0.5144(3) 0.0232(9) Uani 1.00 d . . .
C(12) C 0.6546(4) 0.9660(3) 0.4926(3) 0.0245(9) Uani 1.00 d . . .
C(13) C 0.7309(5) 1.0753(3) 0.5679(3) 0.034(1) Uani 1.00 d . . .
C(14) C 0.8203(6) 0.8569(5) 0.1322(4) 0.052(1) Uani 1.00 d . . .
C(15) C 0.7065(5) 0.8128(4) 0.1670(3) 0.030(1) Uani 1.00 d . . .
C(16) C 0.5900(4) 0.7150(3) 0.1056(3) 0.0263(10) Uani 1.00 d . . .
C(17) C 0.4848(4) 0.6537(3) 0.1267(2) 0.0191(9) Uani 1.00 d . . .
C(18) C 0.3569(4) 0.5636(3) 0.0544(3) 0.0207(9) Uani 1.00 d . . .
C(19) C 0.3360(4) 0.5344(3) -0.0379(3) 0.0265(10) Uani 1.00 d . . .
C(20) C 0.2094(5) 0.4531(4) -0.0993(3) 0.034(1) Uani 1.00 d . . .
C(21) C 0.1091(4) 0.4052(3) -0.0670(3) 0.0276(10) Uani 1.00 d . . .
C(22) C 0.1374(4) 0.4380(3) 0.0259(3) 0.0202(9) Uani 1.00 d . . .
C(23) C 0.0421(4) 0.3863(3) 0.0684(2) 0.0187(9) Uani 1.00 d . . .
C(24) C -0.0907(4) 0.3081(3) 0.0149(3) 0.0246(9) Uani 1.00 d . . .
C(25) C -0.1797(4) 0.2350(3) 0.0415(3) 0.0260(10) Uani 1.00 d . . .
C(26) C -0.3276(5) 0.1650(4) -0.0206(3) 0.037(1) Uani 1.00 d . . .
C(27) C 0.0520(5) 0.1253(3) 0.0519(3) 0.033(1) Uani 1.00 d . . .
C(28) C -0.1425(5) 0.4009(4) 0.2662(3) 0.034(1) Uani 1.00 d . . .
C(29) C 0.8724(6) 0.8060(7) 0.3777(5) 0.071(2) Uani 1.00 d . . .
C(30) C 0.4290(7) 0.1905(5) 0.1194(5) 0.060(2) Uani 1.00 d . . .
C(31) C 0.6838(8) 0.0789(6) 0.2181(7) 0.085(3) Uani 1.00 d . . .
C(32) C 0.7204(7) 0.1093(6) 0.3144(7) 0.073(2) Uani 1.00 d . . .
C(33) C 0.864(1) 0.265(1) 0.4548(7) 0.108(4) Uani 1.00 d . . .
C(34) C 0.947(1) 0.3723(8) 0.5002(6) 0.094(3) Uani 1.00 d . . .
H(1) H 0.1165 0.0782 0.3161 0.0435 Uiso 1.00 calc . . .
H(2) H 0.0045 0.0981 0.3560 0.0435 Uiso 1.00 calc . . .
H(3) H 0.1596 0.1568 0.4164 0.0435 Uiso 1.00 calc . . .
H(4) H 0.2517 0.3311 0.4524 0.0285 Uiso 1.00 calc . . .
H(5) H 0.3337 0.4772 0.5594 0.0324 Uiso 1.00 calc . . .
H(6) H 0.4497 0.6528 0.6714 0.0375 Uiso 1.00 calc . . .
H(7) H 0.5173 0.7916 0.6271 0.0329 Uiso 1.00 calc . . .
H(8) H 0.5847 0.9020 0.5763 0.0275 Uiso 1.00 calc . . .
H(9) H 0.7137 1.0737 0.6220 0.0406 Uiso 1.00 calc . . .
H(10) H 0.8277 1.0998 0.5772 0.0406 Uiso 1.00 calc . . .
H(11) H 0.6992 1.1211 0.5519 0.0406 Uiso 1.00 calc . . .
H(12) H 0.8297 0.9247 0.1367 0.0598 Uiso 1.00 calc . . .
H(13) H 0.9055 0.8649 0.1686 0.0598 Uiso 1.00 calc . . .
H(14) H 0.7991 0.8114 0.0715 0.0598 Uiso 1.00 calc . . .
H(15) H 0.5828 0.6905 0.0434 0.0306 Uiso 1.00 calc . . .
H(16) H 0.4069 0.5696 -0.0585 0.0324 Uiso 1.00 calc . . .
H(17) H 0.1918 0.4290 -0.1631 0.0402 Uiso 1.00 calc . . .
H(18) H 0.0213 0.3501 -0.1080 0.0325 Uiso 1.00 calc . . .
H(19) H -0.1246 0.3025 -0.0447 0.0287 Uiso 1.00 calc . . .
H(20) H -0.3437 0.1833 -0.0704 0.0455 Uiso 1.00 calc . . .
H(21) H -0.3431 0.0936 -0.0423 0.0455 Uiso 1.00 calc . . .
H(22) H -0.3890 0.1757 0.0120 0.0455 Uiso 1.00 calc . . .
H(23) H 0.2270 0.2734 0.1107 0.0299 Uiso 1.00 calc . . .
H(24) H -0.0133 0.1183 0.0006 0.0402 Uiso 1.00 calc . . .
H(25) H 0.0025 0.0894 0.0828 0.0402 Uiso 1.00 calc . . .
H(26) H 0.1089 0.0922 0.0309 0.0402 Uiso 1.00 calc . . .
H(27) H -0.0194 0.3672 0.3517 0.0349 Uiso 1.00 calc . . .
H(28) H -0.2304 0.3428 0.2296 0.0411 Uiso 1.00 calc . . .
H(29) H -0.1120 0.4411 0.2330 0.0411 Uiso 1.00 calc . . .
H(30) H -0.1528 0.4452 0.3192 0.0411 Uiso 1.00 calc . . .
H(31) H 0.7021 0.7049 0.3582 0.0278 Uiso 1.00 calc . . .
H(32) H 0.9247 0.8806 0.4179 0.0830 Uiso 1.00 calc . . .
H(33) H 0.8780 0.7975 0.3188 0.0830 Uiso 1.00 calc . . .
H(34) H 0.9136 0.7683 0.3991 0.0830 Uiso 1.00 calc . . .
H(35) H 0.3476 0.8164 0.2458 0.0278 Uiso 1.00 calc . . .
H(36) H 0.4242 0.8946 0.2397 0.0278 Uiso 1.00 calc . . .
H(37) H 0.4449 0.2445 0.2542 0.0278 Uiso 1.00 calc . . .
H(38) H 0.3647 0.1425 0.0600 0.0708 Uiso 1.00 calc . . .
H(39) H 0.4897 0.1615 0.1365 0.0708 Uiso 1.00 calc . . .
H(40) H 0.4822 0.2559 0.1185 0.0708 Uiso 1.00 calc . . .
H(41) H 0.6425 0.1197 0.2032 0.0993 Uiso 1.00 calc . . .
H(42) H 0.6195 0.0055 0.1877 0.0993 Uiso 1.00 calc . . .
H(43) H 0.7651 0.0888 0.2018 0.0993 Uiso 1.00 calc . . .
H(44) H 0.6393 0.0983 0.3330 0.0903 Uiso 1.00 calc . . .
H(45) H 0.7632 0.0690 0.3319 0.0903 Uiso 1.00 calc . . .
H(46) H 0.9151 0.2288 0.4701 0.1344 Uiso 1.00 calc . . .
H(47) H 0.7833 0.2478 0.4708 0.1344 Uiso 1.00 calc . . .
H(48) H 0.9729 0.3903 0.5635 0.1162 Uiso 1.00 calc . . .
H(49) H 1.0278 0.3899 0.4828 0.1162 Uiso 1.00 calc . . .
H(50) H 0.8963 0.4086 0.4861 0.1162 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Ni Ni 0.339 1.112
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Er Er -0.259 4.958
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(2) Er O(3) 123.95(8) . . . yes
O(2) Er O(6) 150.67(9) . . . yes
O(2) Er O(7) 65.44(9) . . . yes
O(2) Er O(9) 76.90(9) . . . yes
O(2) Er O(10) 81.85(9) . . . yes
O(2) Er O(12) 84.24(9) . . . yes
O(2) Er O(13) 130.60(9) . . . yes
O(2) Er N(1) 62.25(9) . . . yes
O(2) Er N(2) 117.05(9) . . . yes
O(3) Er O(6) 63.83(9) . . . yes
O(3) Er O(7) 150.64(9) . . . yes
O(3) Er O(9) 122.37(9) . . . yes
O(3) Er O(10) 76.73(9) . . . yes
O(3) Er O(12) 77.34(9) . . . yes
O(3) Er O(13) 74.42(9) . . . yes
O(3) Er N(1) 61.72(9) . . . yes
O(3) Er N(2) 118.88(9) . . . yes
O(6) Er O(7) 123.69(9) . . . yes
O(6) Er O(9) 76.20(9) . . . yes
O(6) Er O(10) 72.40(9) . . . yes
O(6) Er O(12) 124.22(9) . . . yes
O(6) Er O(13) 77.98(9) . . . yes
O(6) Er N(1) 118.03(9) . . . yes
O(6) Er N(2) 61.50(9) . . . yes
O(7) Er O(9) 86.07(9) . . . yes
O(7) Er O(10) 132.13(10) . . . yes
O(7) Er O(12) 76.19(10) . . . yes
O(7) Er O(13) 79.63(9) . . . yes
O(7) Er N(1) 118.24(9) . . . yes
O(7) Er N(2) 62.34(9) . . . yes
O(9) Er O(10) 51.74(9) . . . yes
O(9) Er O(12) 158.2(1) . . . yes
O(9) Er O(13) 136.20(9) . . . yes
O(9) Er N(1) 110.90(10) . . . yes
O(9) Er N(2) 67.08(10) . . . yes
O(10) Er O(12) 136.28(9) . . . yes
O(10) Er O(13) 145.42(9) . . . yes
O(10) Er N(1) 68.51(9) . . . yes
O(10) Er N(2) 109.58(10) . . . yes
O(12) Er O(13) 53.07(9) . . . yes
O(12) Er N(1) 68.31(10) . . . yes
O(12) Er N(2) 113.67(10) . . . yes
O(13) Er N(1) 112.37(9) . . . yes
O(13) Er N(2) 69.60(9) . . . yes
N(1) Er N(2) 177.95(9) . . . yes
O(1) Ni(1) O(2) 92.4(1) . . . yes
O(1) Ni(1) O(7) 169.1(1) . . . yes
O(1) Ni(1) O(8) 96.2(1) . . . yes
O(1) Ni(1) O(18) 86.8(1) . . . yes
O(1) Ni(1) O(19) 89.7(1) . . . yes
O(2) Ni(1) O(7) 79.9(1) . . . yes
O(2) Ni(1) O(8) 169.7(1) . . . yes
O(2) Ni(1) O(18) 93.5(1) . . . yes
O(2) Ni(1) O(19) 88.1(1) . . . yes
O(7) Ni(1) O(8) 92.2(1) . . . yes
O(7) Ni(1) O(18) 85.9(1) . . . yes
O(7) Ni(1) O(19) 97.7(1) . . . yes
O(8) Ni(1) O(18) 92.5(1) . . . yes
O(8) Ni(1) O(19) 86.3(1) . . . yes
O(18) Ni(1) O(19) 176.3(1) . . . yes
O(3) Ni(2) O(4) 94.0(1) . . . yes
O(3) Ni(2) O(5) 168.7(1) . . . yes
O(3) Ni(2) O(6) 79.5(1) . . . yes
O(3) Ni(2) O(20) 83.5(1) . . . yes
O(3) Ni(2) O(21) 93.0(1) . . . yes
O(4) Ni(2) O(5) 93.9(1) . . . yes
O(4) Ni(2) O(6) 172.8(1) . . . yes
O(4) Ni(2) O(20) 90.4(1) . . . yes
O(4) Ni(2) O(21) 91.8(1) . . . yes
O(5) Ni(2) O(6) 93.0(1) . . . yes
O(5) Ni(2) O(20) 88.4(1) . . . yes
O(5) Ni(2) O(21) 94.9(1) . . . yes
O(6) Ni(2) O(20) 91.9(1) . . . yes
O(6) Ni(2) O(21) 85.5(1) . . . yes
O(20) Ni(2) O(21) 176.0(1) . . . yes
Ni(1) O(1) C(2) 123.5(3) . . . yes
Er O(2) Ni(1) 107.4(1) . . . yes
Er O(2) C(4) 128.9(2) . . . yes
Ni(1) O(2) C(4) 116.9(2) . . . yes
Er O(3) Ni(2) 108.1(1) . . . yes
Er O(3) C(10) 128.2(2) . . . yes
Ni(2) O(3) C(10) 119.2(2) . . . yes
Ni(2) O(4) C(12) 123.6(3) . . . yes
Ni(2) O(5) C(15) 124.6(3) . . . yes
Er O(6) Ni(2) 108.5(1) . . . yes
Er O(6) C(17) 128.5(2) . . . yes
Ni(2) O(6) C(17) 120.2(2) . . . yes
Er O(7) Ni(1) 107.2(1) . . . yes
Er O(7) C(23) 128.1(2) . . . yes
Ni(1) O(7) C(23) 116.2(2) . . . yes
Ni(1) O(8) C(25) 123.8(3) . . . yes
Er O(9) N(3) 95.2(2) . . . yes
Er O(10) N(3) 97.1(2) . . . yes
Er O(12) N(4) 96.4(2) . . . yes
Er O(13) N(4) 94.6(2) . . . yes
Ni(1) O(18) C(27) 115.7(3) . . . yes
Ni(1) O(19) C(28) 120.9(3) . . . yes
Ni(2) O(20) C(29) 124.3(3) . . . yes
C(32) O(23) C(33) 109.4(7) . . . yes
Er N(1) C(5) 120.0(2) . . . yes
Er N(1) C(9) 121.0(2) . . . yes
C(5) N(1) C(9) 119.0(3) . . . yes
Er N(2) C(18) 120.7(2) . . . yes
Er N(2) C(22) 120.4(2) . . . yes
C(18) N(2) C(22) 118.6(3) . . . yes
O(9) N(3) O(10) 115.4(3) . . . yes
O(9) N(3) O(11) 123.3(4) . . . yes
O(10) N(3) O(11) 121.4(4) . . . yes
O(12) N(4) O(13) 115.9(3) . . . yes
O(12) N(4) O(14) 121.6(3) . . . yes
O(13) N(4) O(14) 122.5(3) . . . yes
O(15) N(5) O(16) 119.7(4) . . . yes
O(15) N(5) O(17) 120.3(4) . . . yes
O(16) N(5) O(17) 120.0(4) . . . yes
O(1) C(2) C(1) 117.8(4) . . . yes
O(1) C(2) C(3) 124.0(4) . . . yes
C(1) C(2) C(3) 118.1(4) . . . yes
C(2) C(3) C(4) 126.8(4) . . . yes
O(2) C(4) C(3) 125.2(4) . . . yes
O(2) C(4) C(5) 114.4(3) . . . yes
C(3) C(4) C(5) 120.4(3) . . . yes
N(1) C(5) C(4) 114.4(3) . . . yes
N(1) C(5) C(6) 121.9(3) . . . yes
C(4) C(5) C(6) 123.6(3) . . . yes
C(5) C(6) C(7) 118.9(4) . . . yes
C(6) C(7) C(8) 119.1(4) . . . yes
C(7) C(8) C(9) 119.4(4) . . . yes
N(1) C(9) C(8) 121.8(3) . . . yes
N(1) C(9) C(10) 114.1(3) . . . yes
C(8) C(9) C(10) 124.1(3) . . . yes
O(3) C(10) C(9) 114.5(3) . . . yes
O(3) C(10) C(11) 125.1(3) . . . yes
C(9) C(10) C(11) 120.4(3) . . . yes
C(10) C(11) C(12) 127.2(4) . . . yes
O(4) C(12) C(11) 125.0(4) . . . yes
O(4) C(12) C(13) 117.7(4) . . . yes
C(11) C(12) C(13) 117.3(4) . . . yes
O(5) C(15) C(14) 118.1(4) . . . yes
O(5) C(15) C(16) 124.3(4) . . . yes
C(14) C(15) C(16) 117.5(4) . . . yes
C(15) C(16) C(17) 126.8(4) . . . yes
O(6) C(17) C(16) 125.0(3) . . . yes
O(6) C(17) C(18) 113.7(3) . . . yes
C(16) C(17) C(18) 121.3(3) . . . yes
N(2) C(18) C(17) 114.1(3) . . . yes
N(2) C(18) C(19) 122.5(3) . . . yes
C(17) C(18) C(19) 123.3(3) . . . yes
C(18) C(19) C(20) 118.4(4) . . . yes
C(19) C(20) C(21) 119.1(4) . . . yes
C(20) C(21) C(22) 119.3(4) . . . yes
N(2) C(22) C(21) 122.0(4) . . . yes
N(2) C(22) C(23) 113.7(3) . . . yes
C(21) C(22) C(23) 124.1(3) . . . yes
O(7) C(23) C(22) 115.2(3) . . . yes
O(7) C(23) C(24) 125.0(3) . . . yes
C(22) C(23) C(24) 119.8(3) . . . yes
C(23) C(24) C(25) 125.4(3) . . . yes
O(8) C(25) C(24) 124.8(3) . . . yes
O(8) C(25) C(26) 117.1(4) . . . yes
C(24) C(25) C(26) 118.0(4) . . . yes
O(23) C(32) C(31) 107.3(6) . . . yes
O(23) C(33) C(34) 111.6(9) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er O(2) 2.396(3) . . yes
Er O(3) 2.432(2) . . yes
Er O(6) 2.423(3) . . yes
Er O(7) 2.402(3) . . yes
Er O(9) 2.491(3) . . yes
Er O(10) 2.437(3) . . yes
Er O(12) 2.406(3) . . yes
Er O(13) 2.442(3) . . yes
Er N(1) 2.586(3) . . yes
Er N(2) 2.581(3) . . yes
Ni(1) O(1) 2.013(3) . . yes
Ni(1) O(2) 2.019(3) . . yes
Ni(1) O(7) 2.020(3) . . yes
Ni(1) O(8) 2.003(3) . . yes
Ni(1) O(18) 2.079(3) . . yes
Ni(1) O(19) 2.072(3) . . yes
Ni(2) O(3) 2.007(3) . . yes
Ni(2) O(4) 1.980(3) . . yes
Ni(2) O(5) 1.995(3) . . yes
Ni(2) O(6) 2.006(3) . . yes
Ni(2) O(20) 2.132(3) . . yes
Ni(2) O(21) 2.075(3) . . yes
O(1) C(2) 1.259(5) . . yes
O(2) C(4) 1.304(4) . . yes
O(3) C(10) 1.310(4) . . yes
O(4) C(12) 1.262(5) . . yes
O(5) C(15) 1.253(5) . . yes
O(6) C(17) 1.303(4) . . yes
O(7) C(23) 1.296(4) . . yes
O(8) C(25) 1.242(5) . . yes
O(9) N(3) 1.260(4) . . yes
O(10) N(3) 1.285(4) . . yes
O(11) N(3) 1.214(5) . . yes
O(12) N(4) 1.276(4) . . yes
O(13) N(4) 1.279(4) . . yes
O(14) N(4) 1.219(4) . . yes
O(15) N(5) 1.244(5) . . yes
O(16) N(5) 1.259(5) . . yes
O(17) N(5) 1.232(5) . . yes
O(18) C(27) 1.435(5) . . yes
O(19) C(28) 1.426(5) . . yes
O(20) C(29) 1.445(7) . . yes
O(22) C(30) 1.421(8) . . yes
O(23) C(32) 1.60(1) . . yes
O(23) C(33) 1.36(1) . . yes
N(1) C(5) 1.347(5) . . yes
N(1) C(9) 1.345(5) . . yes
N(2) C(18) 1.339(5) . . yes
N(2) C(22) 1.343(5) . . yes
C(1) C(2) 1.504(6) . . yes
C(2) C(3) 1.425(6) . . yes
C(3) C(4) 1.378(5) . . yes
C(4) C(5) 1.485(5) . . yes
C(5) C(6) 1.391(5) . . yes
C(6) C(7) 1.384(6) . . yes
C(7) C(8) 1.383(6) . . yes
C(8) C(9) 1.384(5) . . yes
C(9) C(10) 1.485(5) . . yes
C(10) C(11) 1.377(5) . . yes
C(11) C(12) 1.426(6) . . yes
C(12) C(13) 1.500(6) . . yes
C(14) C(15) 1.490(6) . . yes
C(15) C(16) 1.430(6) . . yes
C(16) C(17) 1.373(5) . . yes
C(17) C(18) 1.490(5) . . yes
C(18) C(19) 1.391(5) . . yes
C(19) C(20) 1.389(6) . . yes
C(20) C(21) 1.376(6) . . yes
C(21) C(22) 1.385(5) . . yes
C(22) C(23) 1.489(5) . . yes
C(23) C(24) 1.386(5) . . yes
C(24) C(25) 1.429(6) . . yes
C(25) C(26) 1.506(6) . . yes
C(31) C(32) 1.44(1) . . yes
C(33) C(34) 1.38(2) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Er N(1) 2.586(3) . . ?
Er N(2) 2.581(3) . . ?
O(1) O(23) 3.321(6) . 1_455 ?
O(1) C(31) 3.516(8) . 1_455 ?
O(1) O(15) 3.588(5) . . ?
O(4) C(32) 3.223(8) . 1_565 ?
O(5) C(32) 3.435(9) . 1_565 ?
O(5) C(31) 3.512(9) . 1_565 ?
O(8) C(31) 3.476(9) . 1_455 ?
O(9) O(22) 3.365(5) . . ?
O(9) C(30) 3.599(7) . . ?
O(10) C(6) 3.307(5) . 2_666 ?
O(11) C(28) 2.989(6) . 1_655 ?
O(11) C(19) 3.292(5) . 2_665 ?
O(11) C(20) 3.300(6) . 2_665 ?
O(11) C(7) 3.513(5) . 2_666 ?
O(11) C(30) 3.542(8) . . ?
O(12) C(34) 3.281(8) . 2_666 ?
O(13) C(21) 3.416(5) . 2_565 ?
O(13) O(17) 3.468(5) . 1_565 ?
O(14) C(13) 3.188(5) . 2_676 ?
O(14) C(20) 3.208(5) . 2_565 ?
O(14) C(21) 3.234(5) . 2_565 ?
O(14) C(29) 3.254(8) . 1_455 ?
O(14) O(17) 3.421(5) . 1_565 ?
O(15) O(22) 2.739(6) . . ?
O(15) C(1) 3.423(7) . . ?
O(15) C(27) 3.451(6) . . ?
O(15) C(30) 3.479(8) . . ?
O(15) C(27) 3.594(6) . 2_555 ?
O(16) O(21) 2.780(4) . 1_545 ?
O(16) C(32) 3.358(8) . . ?
O(16) C(31) 3.393(10) . . ?
O(16) O(22) 3.466(5) . . ?
O(16) C(11) 3.475(5) . 2_666 ?
O(16) C(8) 3.518(5) . 2_666 ?
O(17) O(21) 3.026(5) . 1_545 ?
O(17) C(24) 3.434(6) . 2_555 ?
O(17) C(13) 3.548(6) . 2_666 ?
O(18) O(22) 2.695(5) . . ?
O(18) C(30) 3.455(7) . . ?
O(19) O(23) 2.727(6) . 1_455 ?
O(19) C(34) 3.421(9) . 1_455 ?
O(21) N(5) 3.280(5) . 1_565 ?
O(22) C(27) 3.157(6) . . ?
O(22) C(7) 3.288(5) . 2_666 ?
O(22) N(5) 3.520(5) . . ?
O(23) C(28) 3.346(7) . 1_655 ?
O(23) C(2) 3.376(7) . 1_655 ?
N(4) C(21) 3.553(5) . 2_565 ?
N(4) C(13) 3.559(5) . 2_676 ?
N(5) C(26) 3.559(7) . 2_555 ?
C(5) C(6) 3.562(6) . 2_666 ?
C(27) C(27) 3.211(8) . 2_555 ?
C(34) C(34) 3.57(2) . 2_766 ?
