#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/74/4307436.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_4307436
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 Lu N5 Ni2 O23'
_chemical_formula_weight         1189.16
_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                109.124(3)
_cell_angle_beta                 100.140(3)
_cell_angle_gamma                110.188(5)
_cell_formula_units_Z            2
_cell_length_a                   10.8349(7)
_cell_length_b                   14.809(2)
_cell_length_c                   16.448(2)
_cell_measurement_reflns_used    12035
_cell_measurement_temperature    183.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.6
_cell_volume                     2212.4(4)
_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 10.00
_diffrn_measured_fraction_theta_full 0.9700
_diffrn_measured_fraction_theta_max 0.9700
_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  0.029
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19956
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    3.147
_exptl_absorpt_correction_T_max  0.533
_exptl_absorpt_correction_T_min  0.282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.26
_refine_diff_density_min         -1.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     595
_refine_ls_number_reflns         9811
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.0022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.07800(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                8878
_reflns_number_total             9818
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic0619153si20061007_020931_09.cif
_cod_data_source_block
14_Ni2Lu_D_[Ni2Lu(L)2(NO3)2(H2O)(MeOH)3]NO3.Et2O.MeOH
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C34 H50 Lu N5 O23 Ni2 '
_cod_database_code               4307436
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
Lu Lu 0.31812(1) 0.558631(9) 0.256688(8) 0.01366(4) Uani 1.00 d . . .
Ni(1) Ni 0.05122(4) 0.30617(3) 0.20279(3) 0.01703(10) Uani 1.00 d . . .
Ni(2) Ni 0.58607(4) 0.81433(3) 0.30974(3) 0.01760(10) Uani 1.00 d . . .
O(1) O 0.0439(2) 0.1971(2) 0.2512(2) 0.0240(6) Uani 1.00 d . . .
O(2) O 0.2390(2) 0.4131(2) 0.2961(1) 0.0174(5) Uani 1.00 d . . .
O(3) O 0.4597(2) 0.7404(2) 0.3664(1) 0.0168(5) Uani 1.00 d . . .
O(4) O 0.6662(2) 0.9549(2) 0.4147(2) 0.0258(6) Uani 1.00 d . . .
O(5) O 0.7208(2) 0.8636(2) 0.2475(2) 0.0264(6) Uani 1.00 d . . .
O(6) O 0.4843(2) 0.6679(2) 0.2094(1) 0.0176(5) Uani 1.00 d . . .
O(7) O 0.0965(2) 0.4201(2) 0.1567(1) 0.0177(5) Uani 1.00 d . . .
O(8) O -0.1415(2) 0.2227(2) 0.1119(2) 0.0247(6) Uani 1.00 d . . .
O(9) O 0.4155(2) 0.4420(2) 0.1777(2) 0.0228(6) Uani 1.00 d . . .
O(10) O 0.5399(2) 0.5600(2) 0.3140(1) 0.0220(6) Uani 1.00 d . . .
O(11) O 0.6282(3) 0.4665(2) 0.2335(2) 0.0344(8) Uani 1.00 d . . .
O(12) O 0.1555(2) 0.6042(2) 0.3205(2) 0.0230(6) Uani 1.00 d . . .
O(13) O 0.2026(2) 0.6594(2) 0.2189(1) 0.0190(5) Uani 1.00 d . . .
O(14) O 0.0535(3) 0.6942(2) 0.2821(2) 0.0282(6) Uani 1.00 d . . .
O(15) O 0.1907(3) 0.0144(3) 0.1737(2) 0.0522(10) Uani 1.00 d . . .
O(16) O 0.3730(3) 0.0150(2) 0.2537(2) 0.0340(7) Uani 1.00 d . . .
O(17) O 0.1745(3) -0.1218(2) 0.1995(2) 0.0444(8) Uani 1.00 d . . .
O(18) O 0.1362(2) 0.2354(2) 0.1111(2) 0.0228(5) Uani 1.00 d . . .
O(19) O -0.0382(2) 0.3691(2) 0.2946(2) 0.0288(7) Uani 1.00 d . . .
O(20) O 0.7301(2) 0.7716(2) 0.3764(2) 0.0269(6) Uani 1.00 d . . .
O(21) O 0.4352(2) 0.8467(2) 0.2445(2) 0.0250(6) Uani 1.00 d . . .
O(22) O 0.3560(3) 0.2060(2) 0.1827(2) 0.0382(8) Uani 1.00 d . . .
O(23) O 0.8229(6) 0.2281(5) 0.3610(5) 0.112(3) Uani 1.00 d . . .
N(1) N 0.3803(2) 0.5986(2) 0.4270(2) 0.0165(6) Uani 1.00 d . . .
N(2) N 0.2620(3) 0.5167(2) 0.0865(2) 0.0166(6) Uani 1.00 d . . .
N(3) N 0.5301(3) 0.4874(2) 0.2407(2) 0.0208(7) Uani 1.00 d . . .
N(4) N 0.1342(3) 0.6545(2) 0.2748(2) 0.0178(6) Uani 1.00 d . . .
N(5) N 0.2457(3) -0.0312(2) 0.2093(2) 0.0280(8) Uani 1.00 d . . .
C(1) C 0.0992(4) 0.1297(3) 0.3571(3) 0.0346(10) Uani 1.00 d . . .
C(2) C 0.1190(3) 0.2191(3) 0.3286(2) 0.0228(8) Uani 1.00 d . . .
C(3) C 0.2175(3) 0.3235(3) 0.3928(2) 0.0218(7) Uani 1.00 d . . .
C(4) C 0.2622(3) 0.4125(2) 0.3757(2) 0.0167(7) Uani 1.00 d . . .
C(5) C 0.3400(3) 0.5190(2) 0.4530(2) 0.0180(7) Uani 1.00 d . . .
C(6) C 0.3639(3) 0.5376(3) 0.5441(2) 0.0250(8) Uani 1.00 d . . .
C(7) C 0.4284(4) 0.6407(3) 0.6100(2) 0.0296(9) Uani 1.00 d . . .
C(8) C 0.4699(4) 0.7232(3) 0.5834(2) 0.0260(8) Uani 1.00 d . . .
C(9) C 0.4451(3) 0.6989(2) 0.4915(2) 0.0176(7) Uani 1.00 d . . .
C(10) C 0.4953(3) 0.7793(2) 0.4544(2) 0.0178(7) Uani 1.00 d . . .
C(11) C 0.5762(3) 0.8846(2) 0.5137(2) 0.0228(7) Uani 1.00 d . . .
C(12) C 0.6541(3) 0.9671(2) 0.4917(2) 0.0220(7) Uani 1.00 d . . .
C(13) C 0.7315(4) 1.0765(3) 0.5668(2) 0.0303(9) Uani 1.00 d . . .
C(14) C 0.8251(4) 0.8561(4) 0.1328(3) 0.044(1) Uani 1.00 d . . .
C(15) C 0.7088(3) 0.8121(3) 0.1678(2) 0.0263(8) Uani 1.00 d . . .
C(16) C 0.5918(3) 0.7137(3) 0.1055(2) 0.0250(8) Uani 1.00 d . . .
C(17) C 0.4864(3) 0.6530(2) 0.1271(2) 0.0169(7) Uani 1.00 d . . .
C(18) C 0.3593(3) 0.5641(2) 0.0545(2) 0.0168(7) Uani 1.00 d . . .
C(19) C 0.3369(3) 0.5345(3) -0.0382(2) 0.0256(8) Uani 1.00 d . . .
C(20) C 0.2104(4) 0.4545(3) -0.0994(2) 0.0284(8) Uani 1.00 d . . .
C(21) C 0.1089(3) 0.4062(3) -0.0668(2) 0.0250(8) Uani 1.00 d . . .
C(22) C 0.1380(3) 0.4390(2) 0.0263(2) 0.0188(7) Uani 1.00 d . . .
C(23) C 0.0424(3) 0.3875(2) 0.0696(2) 0.0188(7) Uani 1.00 d . . .
C(24) C -0.0905(3) 0.3092(3) 0.0159(2) 0.0241(8) Uani 1.00 d . . .
C(25) C -0.1790(3) 0.2363(3) 0.0426(2) 0.0238(8) Uani 1.00 d . . .
C(26) C -0.3270(4) 0.1671(3) -0.0194(2) 0.0351(9) Uani 1.00 d . . .
C(27) C 0.0514(4) 0.1252(3) 0.0513(2) 0.0305(9) Uani 1.00 d . . .
C(28) C -0.1416(4) 0.4030(3) 0.2685(3) 0.0317(10) Uani 1.00 d . . .
C(29) C 0.8708(5) 0.8050(5) 0.3794(4) 0.064(2) Uani 1.00 d . . .
C(30) C 0.4285(5) 0.1879(4) 0.1208(4) 0.053(1) Uani 1.00 d . . .
C(31) C 0.6878(6) 0.0766(5) 0.2231(6) 0.086(2) Uani 1.00 d . . .
C(32) C 0.7165(6) 0.1069(4) 0.3189(5) 0.070(2) Uani 1.00 d . . .
C(33) C 0.8607(8) 0.2573(8) 0.4526(6) 0.040(2) Uani 0.50 d P . .
C(33') C 0.914(1) 0.3033(7) 0.4164(6) 0.061(3) Uani 0.50 d P . .
C(34) C 0.9429(7) 0.3666(6) 0.5005(4) 0.077(2) Uani 1.00 d . . .
H(1) H 0.0222 0.1164 0.3788 0.0416 Uiso 1.00 calc . . .
H(2) H 0.0827 0.0677 0.3064 0.0416 Uiso 1.00 calc . . .
H(3) H 0.1808 0.1486 0.4041 0.0416 Uiso 1.00 calc . . .
H(4) H 0.2560 0.3325 0.4531 0.0261 Uiso 1.00 calc . . .
H(5) H 0.3361 0.4800 0.5610 0.0299 Uiso 1.00 calc . . .
H(6) H 0.4442 0.6549 0.6724 0.0356 Uiso 1.00 calc . . .
H(7) H 0.5144 0.7948 0.6274 0.0311 Uiso 1.00 calc . . .
H(8) H 0.5804 0.9038 0.5755 0.0274 Uiso 1.00 calc . . .
H(9) H 0.7817 1.0737 0.6188 0.0364 Uiso 1.00 calc . . .
H(10) H 0.7947 1.1208 0.5475 0.0364 Uiso 1.00 calc . . .
H(11) H 0.6676 1.1043 0.5818 0.0364 Uiso 1.00 calc . . .
H(12) H 0.9099 0.8650 0.1701 0.0531 Uiso 1.00 calc . . .
H(13) H 0.8334 0.9226 0.1341 0.0531 Uiso 1.00 calc . . .
H(14) H 0.8050 0.8081 0.0720 0.0531 Uiso 1.00 calc . . .
H(15) H 0.5869 0.6887 0.0434 0.0300 Uiso 1.00 calc . . .
H(16) H 0.4074 0.5690 -0.0591 0.0313 Uiso 1.00 calc . . .
H(17) H 0.1932 0.4326 -0.1630 0.0340 Uiso 1.00 calc . . .
H(18) H 0.0208 0.3515 -0.1077 0.0301 Uiso 1.00 calc . . .
H(19) H -0.1251 0.3038 -0.0435 0.0289 Uiso 1.00 calc . . .
H(20) H -0.3281 0.1179 -0.0742 0.0420 Uiso 1.00 calc . . .
H(21) H -0.3681 0.2098 -0.0328 0.0420 Uiso 1.00 calc . . .
H(22) H -0.3781 0.1295 0.0099 0.0420 Uiso 1.00 calc . . .
H(23) H 0.2163 0.2377 0.1426 0.0259 Uiso 1.00 calc . . .
H(24) H -0.0185 0.1191 0.0032 0.0367 Uiso 1.00 calc . . .
H(25) H 0.0090 0.0892 0.0844 0.0367 Uiso 1.00 calc . . .
H(26) H 0.1079 0.0945 0.0267 0.0367 Uiso 1.00 calc . . .
H(27) H -0.0733 0.3342 0.3248 0.0259 Uiso 1.00 calc . . .
H(28) H -0.2199 0.3444 0.2206 0.0379 Uiso 1.00 calc . . .
H(29) H -0.1040 0.4566 0.2483 0.0379 Uiso 1.00 calc . . .
H(30) H -0.1692 0.4306 0.3192 0.0379 Uiso 1.00 calc . . .
H(31) H 0.6988 0.7004 0.3607 0.0259 Uiso 1.00 calc . . .
H(32) H 0.9148 0.7767 0.4127 0.0768 Uiso 1.00 calc . . .
H(33) H 0.8747 0.7808 0.3191 0.0768 Uiso 1.00 calc . . .
H(34) H 0.9178 0.8804 0.4081 0.0768 Uiso 1.00 calc . . .
H(35) H 0.3396 0.7934 0.2249 0.0259 Uiso 1.00 calc . . .
H(36) H 0.4393 0.9057 0.2642 0.0259 Uiso 1.00 calc . . .
H(37) H 0.2662 0.2002 0.1802 0.0259 Uiso 1.00 calc . . .
H(38) H 0.3862 0.1145 0.0809 0.0633 Uiso 1.00 calc . . .
H(39) H 0.5224 0.2084 0.1532 0.0633 Uiso 1.00 calc . . .
H(40) H 0.4252 0.2279 0.0865 0.0633 Uiso 1.00 calc . . .
H(41) H 0.6254 0.0035 0.1910 0.1036 Uiso 1.00 calc . . .
H(42) H 0.7719 0.0889 0.2094 0.1036 Uiso 1.00 calc . . .
H(43) H 0.6467 0.1175 0.2056 0.1036 Uiso 1.00 calc . . .
H(44) H 0.7575 0.0668 0.3386 0.0833 Uiso 1.00 calc . . .
H(45) H 0.6344 0.0979 0.3352 0.0833 Uiso 1.00 calc . . .
H(46) H 0.7788 0.2385 0.4696 0.0483 Uiso 0.50 calc P . .
H(46') H 0.9878 0.2831 0.4193 0.0736 Uiso 0.50 calc P . .
H(47) H 0.9111 0.2203 0.4674 0.0483 Uiso 0.50 calc P . .
H(47') H 0.9266 0.3512 0.3879 0.0736 Uiso 0.50 calc P . .
H(48) H 1.0264 0.3630 0.5264 0.0943 Uiso 1.00 calc . . .
H(49) H 0.9662 0.4315 0.4948 0.0943 Uiso 1.00 calc . . .
H(50) H 0.8878 0.3626 0.5393 0.0943 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)
;
N N 0.006 0.003
;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)
;
Lu Lu -0.472 5.858
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;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) Lu O(3) 123.97(7) . . . yes
O(2) Lu O(6) 149.87(7) . . . yes
O(2) Lu O(7) 65.78(7) . . . yes
O(2) Lu O(9) 76.32(7) . . . yes
O(2) Lu O(10) 81.67(7) . . . yes
O(2) Lu O(12) 84.06(8) . . . yes
O(2) Lu O(13) 130.86(7) . . . yes
O(2) Lu N(1) 62.33(7) . . . yes
O(2) Lu N(2) 117.23(7) . . . yes
O(3) Lu O(6) 63.94(7) . . . yes
O(3) Lu O(7) 149.94(7) . . . yes
O(3) Lu O(9) 123.19(7) . . . yes
O(3) Lu O(10) 76.75(7) . . . yes
O(3) Lu O(12) 77.59(7) . . . yes
O(3) Lu O(13) 74.29(7) . . . yes
O(3) Lu N(1) 61.68(7) . . . yes
O(3) Lu N(2) 118.67(7) . . . yes
O(6) Lu O(7) 124.07(7) . . . yes
O(6) Lu O(9) 76.26(7) . . . yes
O(6) Lu O(10) 71.82(7) . . . yes
O(6) Lu O(12) 125.13(8) . . . yes
O(6) Lu O(13) 78.53(7) . . . yes
O(6) Lu N(1) 117.77(7) . . . yes
O(6) Lu N(2) 61.62(7) . . . yes
O(7) Lu O(9) 85.95(7) . . . yes
O(7) Lu O(10) 132.78(8) . . . yes
O(7) Lu O(12) 75.35(8) . . . yes
O(7) Lu O(13) 79.17(7) . . . yes
O(7) Lu N(1) 118.11(7) . . . yes
O(7) Lu N(2) 62.58(7) . . . yes
O(9) Lu O(10) 52.43(8) . . . yes
O(9) Lu O(12) 157.20(8) . . . yes
O(9) Lu O(13) 136.05(7) . . . yes
O(9) Lu N(1) 111.23(8) . . . yes
O(9) Lu N(2) 67.04(8) . . . yes
O(10) Lu O(12) 136.19(8) . . . yes
O(10) Lu O(13) 145.32(7) . . . yes
O(10) Lu N(1) 68.50(8) . . . yes
O(10) Lu N(2) 109.78(8) . . . yes
O(12) Lu O(13) 53.39(7) . . . yes
O(12) Lu N(1) 68.17(8) . . . yes
O(12) Lu N(2) 113.59(8) . . . yes
O(13) Lu N(1) 112.28(8) . . . yes
O(13) Lu N(2) 69.39(8) . . . yes
N(1) Lu N(2) 178.21(8) . . . yes
O(1) Ni(1) O(2) 92.58(9) . . . yes
O(1) Ni(1) O(7) 169.03(9) . . . yes
O(1) Ni(1) O(8) 96.03(9) . . . yes
O(1) Ni(1) O(18) 86.85(9) . . . yes
O(1) Ni(1) O(19) 90.38(10) . . . yes
O(2) Ni(1) O(7) 79.60(8) . . . yes
O(2) Ni(1) O(8) 169.76(10) . . . yes
O(2) Ni(1) O(18) 93.65(9) . . . yes
O(2) Ni(1) O(19) 87.71(9) . . . yes
O(7) Ni(1) O(8) 92.57(9) . . . yes
O(7) Ni(1) O(18) 85.99(9) . . . yes
O(7) Ni(1) O(19) 96.94(9) . . . yes
O(8) Ni(1) O(18) 92.34(10) . . . yes
O(8) Ni(1) O(19) 86.7(1) . . . yes
O(18) Ni(1) O(19) 176.96(9) . . . yes
O(3) Ni(2) O(4) 94.17(9) . . . yes
O(3) Ni(2) O(5) 168.74(10) . . . yes
O(3) Ni(2) O(6) 79.12(8) . . . yes
O(3) Ni(2) O(20) 83.80(9) . . . yes
O(3) Ni(2) O(21) 92.75(9) . . . yes
O(4) Ni(2) O(5) 93.62(10) . . . yes
O(4) Ni(2) O(6) 172.69(9) . . . yes
O(4) Ni(2) O(20) 90.43(10) . . . yes
O(4) Ni(2) O(21) 91.68(10) . . . yes
O(5) Ni(2) O(6) 93.44(9) . . . yes
O(5) Ni(2) O(20) 88.02(10) . . . yes
O(5) Ni(2) O(21) 95.14(10) . . . yes
O(6) Ni(2) O(20) 91.71(9) . . . yes
O(6) Ni(2) O(21) 85.80(9) . . . yes
O(20) Ni(2) O(21) 176.08(9) . . . yes
Ni(1) O(1) C(2) 123.2(2) . . . yes
Lu O(2) Ni(1) 107.36(9) . . . yes
Lu O(2) C(4) 129.0(2) . . . yes
Ni(1) O(2) C(4) 116.5(2) . . . yes
Lu O(3) Ni(2) 108.07(9) . . . yes
Lu O(3) C(10) 128.7(2) . . . yes
Ni(2) O(3) C(10) 118.4(2) . . . yes
Ni(2) O(4) C(12) 123.3(2) . . . yes
Ni(2) O(5) C(15) 124.0(2) . . . yes
Lu O(6) Ni(2) 108.85(9) . . . yes
Lu O(6) C(17) 128.6(2) . . . yes
Ni(2) O(6) C(17) 119.5(2) . . . yes
Lu O(7) Ni(1) 107.26(9) . . . yes
Lu O(7) C(23) 128.8(2) . . . yes
Ni(1) O(7) C(23) 115.5(2) . . . yes
Ni(1) O(8) C(25) 123.7(2) . . . yes
Lu O(9) N(3) 94.9(2) . . . yes
Lu O(10) N(3) 96.4(2) . . . yes
Lu O(12) N(4) 96.6(2) . . . yes
Lu O(13) N(4) 94.7(2) . . . yes
Ni(1) O(18) C(27) 115.8(2) . . . yes
Ni(1) O(19) C(28) 121.2(2) . . . yes
Ni(2) O(20) C(29) 124.4(3) . . . yes
C(32) O(23) C(33) 104.1(6) . . . yes
C(32) O(23) C(33') 153.6(8) . . . yes
C(33) O(23) C(33') 52.5(6) . . . yes
Lu N(1) C(5) 120.1(2) . . . yes
Lu N(1) C(9) 121.2(2) . . . yes
C(5) N(1) C(9) 118.6(2) . . . yes
Lu N(2) C(18) 120.8(2) . . . yes
Lu N(2) C(22) 120.3(2) . . . yes
C(18) N(2) C(22) 118.6(3) . . . yes
O(9) N(3) O(10) 115.9(3) . . . yes
O(9) N(3) O(11) 123.1(3) . . . yes
O(10) N(3) O(11) 120.9(3) . . . yes
O(12) N(4) O(13) 115.3(2) . . . yes
O(12) N(4) O(14) 122.6(3) . . . yes
O(13) N(4) O(14) 122.1(3) . . . yes
O(15) N(5) O(16) 119.8(3) . . . yes
O(15) N(5) O(17) 119.7(3) . . . yes
O(16) N(5) O(17) 120.5(3) . . . yes
O(1) C(2) C(1) 117.5(3) . . . yes
O(1) C(2) C(3) 124.6(3) . . . yes
C(1) C(2) C(3) 117.9(3) . . . yes
C(2) C(3) C(4) 126.2(3) . . . yes
O(2) C(4) C(3) 125.5(3) . . . yes
O(2) C(4) C(5) 114.8(2) . . . yes
C(3) C(4) C(5) 119.6(3) . . . yes
N(1) C(5) C(4) 113.6(2) . . . yes
N(1) C(5) C(6) 121.9(3) . . . yes
C(4) C(5) C(6) 124.4(3) . . . yes
C(5) C(6) C(7) 119.3(3) . . . yes
C(6) C(7) C(8) 119.0(3) . . . yes
C(7) C(8) C(9) 118.6(3) . . . yes
N(1) C(9) C(8) 122.6(3) . . . yes
N(1) C(9) C(10) 113.3(2) . . . yes
C(8) C(9) C(10) 124.0(3) . . . yes
O(3) C(10) C(9) 114.4(3) . . . yes
O(3) C(10) C(11) 126.0(3) . . . yes
C(9) C(10) C(11) 119.6(3) . . . yes
C(10) C(11) C(12) 126.7(3) . . . yes
O(4) C(12) C(11) 125.1(3) . . . yes
O(4) C(12) C(13) 117.4(3) . . . yes
C(11) C(12) C(13) 117.5(3) . . . yes
O(5) C(15) C(14) 117.7(3) . . . yes
O(5) C(15) C(16) 125.1(3) . . . yes
C(14) C(15) C(16) 117.2(3) . . . yes
C(15) C(16) C(17) 126.2(3) . . . yes
O(6) C(17) C(16) 125.4(3) . . . yes
O(6) C(17) C(18) 114.0(2) . . . yes
C(16) C(17) C(18) 120.6(3) . . . yes
N(2) C(18) C(17) 113.5(2) . . . yes
N(2) C(18) C(19) 122.1(3) . . . yes
C(17) C(18) C(19) 124.3(3) . . . yes
C(18) C(19) C(20) 119.0(3) . . . yes
C(19) C(20) C(21) 119.2(3) . . . yes
C(20) C(21) C(22) 118.9(3) . . . yes
N(2) C(22) C(21) 122.2(3) . . . yes
N(2) C(22) C(23) 113.6(2) . . . yes
C(21) C(22) C(23) 124.1(3) . . . yes
O(7) C(23) C(22) 114.5(2) . . . yes
O(7) C(23) C(24) 125.9(3) . . . yes
C(22) C(23) C(24) 119.6(3) . . . yes
C(23) C(24) C(25) 125.3(3) . . . yes
O(8) C(25) C(24) 124.7(3) . . . yes
O(8) C(25) C(26) 117.5(3) . . . yes
C(24) C(25) C(26) 117.8(3) . . . yes
O(23) C(32) C(31) 102.7(5) . . . yes
O(23) C(33) C(33') 53.6(6) . . . yes
O(23) C(33) C(34) 111.1(7) . . . yes
C(33') C(33) C(34) 60.7(7) . . . yes
O(23) C(33') C(33) 73.9(7) . . . yes
O(23) C(33') C(34) 137.9(9) . . . yes
C(33) C(33') C(34) 70.1(7) . . . yes
C(33) C(34) C(33') 49.2(5) . . . 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
Lu O(2) 2.375(2) . . yes
Lu O(3) 2.418(2) . . yes
Lu O(6) 2.403(2) . . yes
Lu O(7) 2.383(2) . . yes
Lu O(9) 2.461(2) . . yes
Lu O(10) 2.413(2) . . yes
Lu O(12) 2.381(2) . . yes
Lu O(13) 2.409(2) . . yes
Lu N(1) 2.574(2) . . yes
Lu N(2) 2.568(2) . . yes
Ni(1) O(1) 2.007(2) . . yes
Ni(1) O(2) 2.022(2) . . yes
Ni(1) O(7) 2.015(2) . . yes
Ni(1) O(8) 2.009(2) . . yes
Ni(1) O(18) 2.083(2) . . yes
Ni(1) O(19) 2.074(3) . . yes
Ni(2) O(3) 2.006(2) . . yes
Ni(2) O(4) 1.984(2) . . yes
Ni(2) O(5) 1.997(2) . . yes
Ni(2) O(6) 2.001(2) . . yes
Ni(2) O(20) 2.138(2) . . yes
Ni(2) O(21) 2.077(2) . . yes
O(1) C(2) 1.252(4) . . yes
O(2) C(4) 1.292(3) . . yes
O(3) C(10) 1.296(4) . . yes
O(4) C(12) 1.256(4) . . yes
O(5) C(15) 1.238(4) . . yes
O(6) C(17) 1.304(4) . . yes
O(7) C(23) 1.298(4) . . yes
O(8) C(25) 1.244(4) . . yes
O(9) N(3) 1.257(4) . . yes
O(10) N(3) 1.283(4) . . yes
O(11) N(3) 1.219(4) . . yes
O(12) N(4) 1.264(3) . . yes
O(13) N(4) 1.283(3) . . yes
O(14) N(4) 1.213(4) . . yes
O(15) N(5) 1.253(4) . . yes
O(16) N(5) 1.253(4) . . yes
O(17) N(5) 1.235(4) . . yes
O(18) C(27) 1.439(4) . . yes
O(19) C(28) 1.433(4) . . yes
O(20) C(29) 1.416(5) . . yes
O(22) C(30) 1.405(6) . . yes
O(23) C(32) 1.583(8) . . yes
O(23) C(33) 1.364(10) . . yes
O(23) C(33') 1.142(10) . . yes
N(1) C(5) 1.342(4) . . yes
N(1) C(9) 1.346(4) . . yes
N(2) C(18) 1.344(4) . . yes
N(2) C(22) 1.352(4) . . yes
C(1) C(2) 1.505(4) . . yes
C(2) C(3) 1.428(4) . . yes
C(3) C(4) 1.380(4) . . yes
C(4) C(5) 1.485(4) . . yes
C(5) C(6) 1.390(4) . . yes
C(6) C(7) 1.381(5) . . yes
C(7) C(8) 1.387(5) . . yes
C(8) C(9) 1.386(4) . . yes
C(9) C(10) 1.493(4) . . yes
C(10) C(11) 1.382(4) . . yes
C(11) C(12) 1.422(4) . . yes
C(12) C(13) 1.497(4) . . yes
C(14) C(15) 1.510(4) . . yes
C(15) C(16) 1.438(5) . . yes
C(16) C(17) 1.373(4) . . yes
C(17) C(18) 1.482(4) . . yes
C(18) C(19) 1.392(4) . . yes
C(19) C(20) 1.381(5) . . yes
C(20) C(21) 1.387(4) . . yes
C(21) C(22) 1.384(4) . . yes
C(22) C(23) 1.493(4) . . yes
C(23) C(24) 1.388(4) . . yes
C(24) C(25) 1.422(4) . . yes
C(25) C(26) 1.506(4) . . yes
C(31) C(32) 1.43(1) . . yes
C(33) C(33') 1.13(1) . . yes
C(33) C(34) 1.40(1) . . yes
C(33') C(34) 1.30(1) . . 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
Lu N(1) 2.574(2) . . ?
Lu N(2) 2.568(2) . . ?
O(1) O(23) 3.308(6) . 1_455 ?
O(1) C(33') 3.45(1) . 1_455 ?
O(1) C(31) 3.516(6) . 1_455 ?
O(1) O(15) 3.590(4) . . ?
O(4) C(32) 3.104(6) . 1_565 ?
O(5) C(32) 3.425(7) . 1_565 ?
O(5) C(31) 3.435(7) . 1_565 ?
O(8) C(31) 3.531(8) . 1_455 ?
O(9) O(22) 3.360(4) . . ?
O(10) C(6) 3.319(4) . 2_666 ?
O(11) C(28) 2.985(4) . 1_655 ?
O(11) C(19) 3.295(4) . 2_665 ?
O(11) C(20) 3.306(4) . 2_665 ?
O(11) C(7) 3.477(4) . 2_666 ?
O(11) C(30) 3.543(6) . . ?
O(12) C(34) 3.252(6) . 2_666 ?
O(13) C(21) 3.430(4) . 2_565 ?
O(13) O(17) 3.466(4) . 1_565 ?
O(14) C(13) 3.179(4) . 2_676 ?
O(14) C(20) 3.217(4) . 2_565 ?
O(14) C(21) 3.225(4) . 2_565 ?
O(14) C(29) 3.288(6) . 1_455 ?
O(14) O(17) 3.402(4) . 1_565 ?
O(15) O(22) 2.721(4) . . ?
O(15) C(30) 3.418(6) . . ?
O(15) C(27) 3.438(5) . . ?
O(15) C(1) 3.442(6) . . ?
O(15) C(27) 3.560(5) . 2_555 ?
O(16) O(21) 2.763(4) . 1_545 ?
O(16) C(32) 3.316(6) . . ?
O(16) C(31) 3.387(7) . . ?
O(16) O(22) 3.441(4) . . ?
O(16) C(11) 3.481(4) . 2_666 ?
O(16) C(8) 3.483(4) . 2_666 ?
O(17) O(21) 3.023(4) . 1_545 ?
O(17) C(24) 3.429(5) . 2_555 ?
O(17) C(13) 3.566(5) . 2_666 ?
O(18) O(22) 2.704(4) . . ?
O(18) C(30) 3.461(6) . . ?
O(19) C(33') 2.555(9) . 1_455 ?
O(19) O(23) 2.779(5) . 1_455 ?
O(19) C(34) 3.440(6) . 1_455 ?
O(21) N(5) 3.263(4) . 1_565 ?
O(21) C(26) 3.597(4) . 2_565 ?
O(22) C(27) 3.172(4) . . ?
O(22) C(7) 3.272(4) . 2_666 ?
O(22) N(5) 3.500(4) . . ?
O(22) C(8) 3.591(4) . 2_666 ?
O(23) C(28) 3.357(6) . 1_655 ?
O(23) C(2) 3.382(6) . 1_655 ?
N(4) C(21) 3.554(4) . 2_565 ?
N(4) C(13) 3.555(4) . 2_676 ?
N(5) C(26) 3.558(5) . 2_555 ?
C(2) C(33') 3.23(1) . 1_455 ?
C(3) C(33') 3.30(1) . 1_455 ?
C(5) C(6) 3.582(5) . 2_666 ?
C(14) C(27) 3.572(5) . 2_665 ?
C(27) C(27) 3.198(7) . 2_555 ?
C(28) C(33') 3.30(1) . 1_455 ?
