#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:58:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180163 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/59/7105980.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_7105980
loop_
_publ_author_name
'Peter Roesky'
'Asamanjoy Bhunia'
'Yanhua Lan'
'Annie Powell'
'Sven Kureti'
_publ_section_title
;
 Salen-based metal–organic frameworks of nickel and the lanthanides
;
_journal_name_full               Chem.Commun.
_journal_page_first              2035
_journal_paper_doi               10.1039/c0cc04881j
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
'C57 H42 Lu2 N7 Ni3 O22, 4(C3 H7 N O), 10(H2 O)'
_chemical_formula_sum            'C69 H97 Lu2 N11 Ni3 O36'
_chemical_formula_weight         2182.65
_chemical_name_systematic
;
?
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.65(3)
_cell_angle_beta                 100.61(3)
_cell_angle_gamma                94.39(3)
_cell_formula_units_Z            2
_cell_length_a                   14.637(3)
_cell_length_b                   15.373(3)
_cell_length_c                   19.098(4)
_cell_measurement_temperature    150(2)
_cell_volume                     4183.6(16)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Diamond 2.1e/3'
_computing_publication_material  'X-STEP32, Microsoft Word'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'area detector'
_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  0.0837
_diffrn_reflns_av_sigmaI/netI    0.1039
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30288
_diffrn_reflns_theta_full        26.75
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    3.095
_exptl_absorpt_correction_T_max  0.8361
_exptl_absorpt_correction_T_min  0.5628
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2204
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.556
_refine_diff_density_min         -1.750
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         16731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0594
_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)+(0.0583P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                11735
_reflns_number_total             16731
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04881J.TXT
_cod_data_source_block           d:\calc\ab68_ni_lu_salen\ab68t
_cod_original_cell_volume        4183.5(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105980
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1083(6) -0.0534(5) -0.0772(4) 0.0193(16) Uani 1 1 d . . .
C2 C -0.1989(6) -0.0339(5) -0.0682(4) 0.0209(16) Uani 1 1 d . . .
H2 H -0.2356 -0.0041 -0.1028 0.025 Uiso 1 1 calc R . .
C3 C -0.2343(6) -0.0575(6) -0.0100(4) 0.0232(17) Uani 1 1 d . . .
C4 C -0.1838(6) -0.1044(6) 0.0410(4) 0.0251(18) Uani 1 1 d . . .
H4 H -0.2089 -0.1201 0.0810 0.030 Uiso 1 1 calc R . .
C5 C -0.0971(6) -0.1272(6) 0.0321(4) 0.0235(17) Uani 1 1 d . . .
H5 H -0.0623 -0.1591 0.0662 0.028 Uiso 1 1 calc R . .
C6 C -0.0590(6) -0.1037(5) -0.0277(4) 0.0214(16) Uani 1 1 d . . .
C7 C 0.0316(6) -0.1331(5) -0.0347(4) 0.0205(16) Uani 1 1 d . . .
H7 H 0.0618 -0.1654 0.0013 0.025 Uiso 1 1 calc R . .
C8 C 0.1661(6) -0.1500(6) -0.0852(5) 0.0258(18) Uani 1 1 d . . .
H8A H 0.1661 -0.2105 -0.0717 0.031 Uiso 1 1 calc R . .
H8B H 0.2142 -0.1115 -0.0501 0.031 Uiso 1 1 calc R . .
C9 C 0.1856(6) -0.1479(6) -0.1603(5) 0.0278(19) Uani 1 1 d . . .
H9A H 0.2534 -0.1469 -0.1597 0.033 Uiso 1 1 calc R . .
H9B H 0.1532 -0.2002 -0.1923 0.033 Uiso 1 1 calc R . .
C10 C 0.1962(6) -0.0195(5) -0.2215(4) 0.0257(18) Uani 1 1 d . . .
H10 H 0.2546 -0.0371 -0.2295 0.031 Uiso 1 1 calc R . .
C11 C 0.1634(6) 0.0589(6) -0.2505(5) 0.0256(18) Uani 1 1 d . . .
C12 C 0.0723(6) 0.0828(5) -0.2487(4) 0.0194(16) Uani 1 1 d . . .
C13 C 0.0467(6) 0.1594(5) -0.2817(4) 0.0206(16) Uani 1 1 d . . .
H13 H -0.0150 0.1759 -0.2842 0.025 Uiso 1 1 calc R . .
C14 C 0.1099(6) 0.2095(5) -0.3098(4) 0.0238(17) Uani 1 1 d . . .
C15 C 0.2249(7) 0.1097(6) -0.2824(5) 0.030(2) Uani 1 1 d . . .
H15 H 0.2849 0.0913 -0.2844 0.036 Uiso 1 1 calc R . .
C16 C 0.2004(6) 0.1853(6) -0.3110(5) 0.0253(18) Uani 1 1 d . . .
H16 H 0.2433 0.2201 -0.3308 0.030 Uiso 1 1 calc R . .
C17 C 0.0852(6) 0.2949(6) -0.3355(4) 0.0254(18) Uani 1 1 d . . .
C18 C 0.0076(7) 0.5115(6) -0.2489(5) 0.0274(19) Uani 1 1 d . . .
C19 C -0.0027(6) 0.5451(6) -0.1750(4) 0.0253(18) Uani 1 1 d . . .
C20 C 0.0689(7) 0.6002(6) -0.1304(5) 0.0296(19) Uani 1 1 d . . .
H20 H 0.1235 0.6182 -0.1476 0.036 Uiso 1 1 calc R . .
C21 C 0.0605(7) 0.6290(6) -0.0612(5) 0.0278(19) Uani 1 1 d . . .
H21 H 0.1096 0.6665 -0.0308 0.033 Uiso 1 1 calc R . .
C22 C -0.0214(6) 0.6025(5) -0.0352(4) 0.0238(17) Uani 1 1 d . . .
C23 C -0.0932(7) 0.5444(5) -0.0794(4) 0.0254(18) Uani 1 1 d . . .
C24 C -0.0829(6) 0.5167(6) -0.1497(4) 0.0232(17) Uani 1 1 d . . .
H24 H -0.1309 0.4783 -0.1805 0.028 Uiso 1 1 calc R . .
C25 C -0.0286(7) 0.6381(5) 0.0355(5) 0.0264(18) Uani 1 1 d . . .
H25 H 0.0218 0.6776 0.0620 0.032 Uiso 1 1 calc R . .
C26 C -0.0952(7) 0.6628(6) 0.1406(4) 0.0273(18) Uani 1 1 d . . .
H26A H -0.0733 0.7260 0.1450 0.033 Uiso 1 1 calc R . .
H26B H -0.0525 0.6342 0.1757 0.033 Uiso 1 1 calc R . .
C27 C -0.1943(7) 0.6506(6) 0.1534(5) 0.031(2) Uani 1 1 d . . .
H27A H -0.1948 0.6562 0.2054 0.038 Uiso 1 1 calc R . .
H27B H -0.2321 0.6952 0.1313 0.038 Uiso 1 1 calc R . .
C28 C -0.2809(6) 0.5111(6) 0.1524(4) 0.0241(17) Uani 1 1 d . . .
H28 H -0.2911 0.5329 0.1984 0.029 Uiso 1 1 calc R . .
C29 C -0.3201(6) 0.4249(5) 0.1226(4) 0.0217(16) Uani 1 1 d . . .
C30 C -0.3208(6) 0.3926(5) 0.0512(4) 0.0199(16) Uani 1 1 d . . .
C31 C -0.3629(6) 0.3065(5) 0.0253(4) 0.0234(17) Uani 1 1 d . . .
H31 H -0.3669 0.2844 -0.0235 0.028 Uiso 1 1 calc R . .
C32 C -0.3981(6) 0.2551(5) 0.0713(4) 0.0220(16) Uani 1 1 d . . .
C33 C -0.3972(7) 0.2870(6) 0.1428(4) 0.0287(19) Uani 1 1 d . . .
H33 H -0.4216 0.2506 0.1737 0.034 Uiso 1 1 calc R . .
C34 C -0.3611(7) 0.3705(6) 0.1670(4) 0.0272(18) Uani 1 1 d . . .
H34 H -0.3632 0.3933 0.2147 0.033 Uiso 1 1 calc R . .
C35 C -0.4387(6) 0.1606(6) 0.0432(4) 0.0217(16) Uani 1 1 d . . .
C36 C -0.6685(7) 0.0348(6) 0.0019(4) 0.0260(18) Uani 1 1 d . . .
C37 C 0.0438(6) 0.3680(5) -0.5503(4) 0.0228(17) Uani 1 1 d . . .
C38 C 0.0731(6) 0.2863(5) -0.5885(4) 0.0233(18) Uani 1 1 d . . .
C39 C 0.1311(7) 0.2352(6) -0.5492(4) 0.0269(19) Uani 1 1 d . . .
H39 H 0.1465 0.2481 -0.4985 0.032 Uiso 1 1 calc R . .
C40 C 0.1683(7) 0.1635(6) -0.5829(4) 0.030(2) Uani 1 1 d . A .
C41 C 0.0477(7) 0.2672(6) -0.6635(5) 0.032(2) Uani 1 1 d . . .
H41 H 0.0077 0.3026 -0.6907 0.038 Uiso 1 1 calc R . .
C42 C 0.0809(7) 0.1975(7) -0.6965(5) 0.036(2) Uani 1 1 d . . .
H42 H 0.0628 0.1840 -0.7470 0.043 Uiso 1 1 calc R . .
C43 C 0.1416(7) 0.1445(6) -0.6578(5) 0.0299(19) Uani 1 1 d . . .
C44 C 0.1789(7) 0.0751(6) -0.6978(5) 0.036(2) Uani 1 1 d . A .
H44 H 0.1586 0.0656 -0.7484 0.043 Uiso 1 1 calc R . .
C45A C 0.2927(12) -0.0256(11) -0.7164(8) 0.021(3) Uiso 0.50 1 d P A 1
H45A H 0.2487 -0.0615 -0.7563 0.025 Uiso 0.50 1 calc PR A 1
H45B H 0.3325 0.0157 -0.7372 0.025 Uiso 0.50 1 calc PR A 1
C46A C 0.3477(15) -0.0797(13) -0.6769(9) 0.024(4) Uiso 0.50 1 d P A 1
H46A H 0.4118 -0.0716 -0.6866 0.028 Uiso 0.50 1 calc PR A 1
H46B H 0.3231 -0.1415 -0.6936 0.028 Uiso 0.50 1 calc PR A 1
C45B C 0.2516(16) -0.0589(14) -0.7108(10) 0.035(4) Uiso 0.50 1 d P A 2
H45C H 0.1918 -0.0968 -0.7223 0.042 Uiso 0.50 1 calc PR A 2
H45D H 0.2687 -0.0454 -0.7566 0.042 Uiso 0.50 1 calc PR A 2
C46B C 0.3183(15) -0.1032(14) -0.6755(9) 0.024(4) Uiso 0.50 1 d P A 2
H46C H 0.3716 -0.1032 -0.7008 0.029 Uiso 0.50 1 calc PR A 2
H46D H 0.2929 -0.1650 -0.6764 0.029 Uiso 0.50 1 calc PR A 2
C47 C 0.4127(7) -0.1037(6) -0.5582(4) 0.030(2) Uani 1 1 d . A .
H47 H 0.4467 -0.1448 -0.5806 0.036 Uiso 1 1 calc R . .
C48 C 0.4310(7) -0.0895(6) -0.4818(5) 0.0269(19) Uani 1 1 d . . .
C49 C 0.4940(6) -0.1407(6) -0.4406(4) 0.0273(19) Uani 1 1 d . . .
H49 H 0.5271 -0.1809 -0.4649 0.033 Uiso 1 1 calc R . .
C50 C 0.5079(7) -0.1334(6) -0.3669(5) 0.030(2) Uani 1 1 d . . .
H50 H 0.5494 -0.1685 -0.3407 0.036 Uiso 1 1 calc R . .
C51 C 0.4596(6) -0.0733(6) -0.3311(4) 0.0263(18) Uani 1 1 d . . .
C52 C 0.4012(7) -0.0212(6) -0.3693(5) 0.030(2) Uani 1 1 d . . .
H52 H 0.3693 0.0192 -0.3441 0.036 Uiso 1 1 calc R . .
C53 C 0.3873(7) -0.0260(6) -0.4444(4) 0.0288(19) Uani 1 1 d . A .
C54 C 0.4729(7) -0.0626(7) -0.2505(4) 0.031(2) Uani 1 1 d . . .
C55 C 0.2060(8) 0.6028(7) -0.3577(5) 0.038(2) Uani 1 1 d . . .
H55 H 0.1642 0.6315 -0.3327 0.045 Uiso 1 1 calc R . .
C56 C 0.3519(10) 0.6092(11) -0.3974(9) 0.074(4) Uani 1 1 d . . .
H56A H 0.4066 0.6517 -0.3930 0.111 Uiso 1 1 calc R . .
H56B H 0.3230 0.5944 -0.4481 0.111 Uiso 1 1 calc R . .
H56C H 0.3713 0.5559 -0.3771 0.111 Uiso 1 1 calc R . .
C57 C 0.3059(12) 0.7392(9) -0.3276(7) 0.067(4) Uani 1 1 d . . .
H57A H 0.3681 0.7611 -0.3341 0.100 Uiso 1 1 calc R . .
H57B H 0.3043 0.7435 -0.2763 0.100 Uiso 1 1 calc R . .
H57C H 0.2592 0.7745 -0.3515 0.100 Uiso 1 1 calc R . .
C58 C 0.3996(11) 0.4214(10) 0.1048(8) 0.064(3) Uiso 1 1 d . . .
H58A H 0.3726 0.3966 0.1427 0.096 Uiso 1 1 calc R . .
H58B H 0.3675 0.4724 0.0907 0.096 Uiso 1 1 calc R . .
H58C H 0.4662 0.4395 0.1227 0.096 Uiso 1 1 calc R . .
C59 C 0.3427(14) 0.2699(12) 0.0473(10) 0.087(5) Uiso 1 1 d . . .
H59A H 0.3243 0.2697 0.0940 0.131 Uiso 1 1 calc R . .
H59B H 0.3856 0.2248 0.0419 0.131 Uiso 1 1 calc R . .
H59C H 0.2871 0.2574 0.0091 0.131 Uiso 1 1 calc R . .
C60 C 0.4175(9) 0.3723(9) -0.0150(7) 0.054(3) Uiso 1 1 d . . .
H60 H 0.4468 0.4296 -0.0150 0.064 Uiso 1 1 calc R . .
C61 C -0.3537(12) -0.3308(12) -0.3968(9) 0.080(4) Uiso 1 1 d . . .
H61A H -0.3801 -0.2918 -0.3637 0.120 Uiso 1 1 calc R . .
H61B H -0.4039 -0.3705 -0.4275 0.120 Uiso 1 1 calc R . .
H61C H -0.3214 -0.2956 -0.4266 0.120 Uiso 1 1 calc R . .
C62 C -0.2700(14) -0.3655(13) -0.2771(10) 0.094(5) Uiso 1 1 d . . .
H62A H -0.3100 -0.3216 -0.2624 0.140 Uiso 1 1 calc R . .
H62B H -0.2043 -0.3437 -0.2591 0.140 Uiso 1 1 calc R . .
H62C H -0.2840 -0.4203 -0.2572 0.140 Uiso 1 1 calc R . .
C63 C -0.2414(9) -0.4391(8) -0.3896(6) 0.049(3) Uiso 1 1 d . . .
H63 H -0.1972 -0.4688 -0.3602 0.058 Uiso 1 1 calc R . .
C64 C 0.0760(13) -0.0709(12) -0.5417(9) 0.080(4) Uiso 1 1 d . . .
H64A H 0.0666 -0.0147 -0.5163 0.120 Uiso 1 1 calc R . .
H64B H 0.0162 -0.0981 -0.5700 0.120 Uiso 1 1 calc R . .
H64C H 0.1202 -0.0608 -0.5735 0.120 Uiso 1 1 calc R . .
C65 C 0.1202(12) -0.0992(11) -0.4146(8) 0.073(4) Uiso 1 1 d . . .
H65A H 0.1030 -0.0388 -0.4096 0.109 Uiso 1 1 calc R . .
H65B H 0.1844 -0.1010 -0.3890 0.109 Uiso 1 1 calc R . .
H65C H 0.0776 -0.1374 -0.3943 0.109 Uiso 1 1 calc R . .
C66 C 0.1334(11) -0.2077(10) -0.5108(8) 0.068(4) Uiso 1 1 d . . .
H66 H 0.1279 -0.2232 -0.5609 0.082 Uiso 1 1 calc R . .
C67 C -0.3133(14) 0.3255(13) -0.4106(10) 0.091(5) Uiso 1 1 d . . .
H67A H -0.3380 0.3148 -0.4623 0.137 Uiso 1 1 calc R . .
H67B H -0.3105 0.2693 -0.3905 0.137 Uiso 1 1 calc R . .
H67C H -0.2504 0.3563 -0.4021 0.137 Uiso 1 1 calc R . .
C68 C -0.4524(12) 0.4022(12) -0.4262(9) 0.078(4) Uiso 1 1 d . . .
H68A H -0.4496 0.3769 -0.4748 0.117 Uiso 1 1 calc R . .
H68B H -0.4503 0.4663 -0.4243 0.117 Uiso 1 1 calc R . .
H68C H -0.5106 0.3791 -0.4133 0.117 Uiso 1 1 calc R . .
C69 C -0.3544(12) 0.4008(11) -0.3085(9) 0.072(4) Uiso 1 1 d . . .
H69 H -0.3969 0.4346 -0.2884 0.087 Uiso 1 1 calc R . .
N1 N 0.1495(5) -0.0662(4) -0.1853(4) 0.0223(14) Uani 1 1 d . . .
N2 N 0.0729(5) -0.1180(5) -0.0867(4) 0.0218(14) Uani 1 1 d . . .
N3 N -0.0983(5) 0.6206(5) 0.0658(3) 0.0225(14) Uani 1 1 d . . .
N4 N -0.2319(5) 0.5612(5) 0.1195(4) 0.0246(15) Uani 1 1 d . . .
N5 N 0.3527(6) -0.0642(5) -0.5987(4) 0.0287(16) Uani 1 1 d . . .
N6 N 0.2380(6) 0.0259(6) -0.6683(4) 0.0346(19) Uani 1 1 d . . .
N7 N 0.2849(7) 0.6470(6) -0.3589(5) 0.041(2) Uani 1 1 d . . .
N8 N -0.3741(8) 0.3790(9) -0.3764(7) 0.069(3) Uani 1 1 d . . .
N9 N 0.3886(7) 0.3548(7) 0.0424(5) 0.050(2) Uiso 1 1 d . . .
N10 N -0.2877(8) -0.3819(7) -0.3562(6) 0.054(2) Uiso 1 1 d . . .
N11 N 0.1135(8) -0.1291(8) -0.4895(6) 0.058(3) Uiso 1 1 d . . .
O1 O -0.0757(4) -0.0249(4) -0.1310(3) 0.0248(12) Uani 1 1 d . . .
O2 O 0.0111(4) 0.0405(4) -0.2179(3) 0.0240(12) Uani 1 1 d . . .
O3 O -0.2857(5) 0.4397(4) 0.0055(3) 0.0282(13) Uani 1 1 d . . .
O4 O -0.1678(5) 0.5125(4) -0.0579(3) 0.0289(14) Uani 1 1 d . . .
O5 O 0.3312(5) 0.0270(5) -0.4765(3) 0.0371(17) Uani 1 1 d . . .
O6 O 0.2271(5) 0.1202(5) -0.5433(3) 0.0422(19) Uani 1 1 d . . .
O7 O -0.0007(5) 0.3109(4) -0.3501(4) 0.0321(15) Uani 1 1 d . . .
O8 O 0.1478(4) 0.3524(4) -0.3423(3) 0.0284(13) Uani 1 1 d . . .
O9 O -0.0604(5) 0.4758(5) -0.2948(3) 0.0328(14) Uani 1 1 d . . .
O10 O 0.0885(5) 0.5211(4) -0.2652(3) 0.0310(15) Uani 1 1 d . . .
O11 O -0.4374(6) 0.1086(4) 0.0895(4) 0.0381(17) Uani 1 1 d . . .
O12 O -0.4678(5) 0.1426(4) -0.0223(3) 0.0344(16) Uani 1 1 d . . .
O13 O 0.0651(5) 0.3812(4) -0.4830(3) 0.0296(14) Uani 1 1 d . . .
O14 O 0.4174(5) -0.0135(4) -0.2227(3) 0.0284(14) Uani 1 1 d . . .
O15 O 0.5335(6) -0.0966(7) -0.2131(4) 0.057(2) Uani 1 1 d . . .
O16 O 0.1797(4) 0.5251(4) -0.3867(3) 0.0285(13) Uani 1 1 d . . .
O17 O 0.0003(5) 0.5816(4) -0.4111(3) 0.0280(14) Uani 1 1 d . . .
O18 O -0.1123(4) 0.4208(4) -0.4517(3) 0.0305(14) Uani 1 1 d . . .
O19 O -0.5960(5) 0.1488(4) -0.1500(3) 0.0323(15) Uani 1 1 d . . .
O20 O -0.6463(4) 0.0415(5) -0.0574(4) 0.0349(16) Uani 1 1 d . . .
O21 O -0.4131(5) 0.1025(4) -0.1650(3) 0.0344(15) Uani 1 1 d . . .
O22 O -0.3815(4) -0.0119(5) -0.0548(3) 0.0367(17) Uani 1 1 d . . .
O23 O 0.3895(5) 0.2060(5) -0.4100(4) 0.0438(17) Uiso 1 1 d . . .
O24 O -0.3047(15) -0.1765(14) -0.2044(11) 0.155(7) Uiso 1 1 d . . .
O25 O -0.2506(7) -0.4566(6) -0.4540(5) 0.061(2) Uiso 1 1 d . . .
O26 O 0.1588(8) -0.2636(7) -0.4708(6) 0.077(3) Uiso 1 1 d . . .
O27 O 0.4099(7) 0.3191(6) -0.0714(5) 0.058(2) Uiso 1 1 d . . .
O28 O -0.2857(7) 0.3823(7) -0.2665(5) 0.067(2) Uiso 1 1 d . . .
O29 O -0.4965(7) 0.3622(6) -0.1763(5) 0.064(2) Uiso 1 1 d . . .
O30 O -0.3052(6) 0.3568(6) -0.1323(5) 0.056(2) Uiso 1 1 d . . .
O31 O -0.2502(6) 0.1935(5) -0.0958(4) 0.0491(19) Uiso 1 1 d . . .
O32 O -0.0927(5) 0.1724(5) -0.1522(4) 0.0367(15) Uiso 1 1 d . . .
O33 O -0.1365(6) 0.2790(6) -0.2624(4) 0.0507(19) Uiso 1 1 d . . .
O34 O 0.4241(8) 0.4644(7) -0.2839(6) 0.074(3) Uiso 1 1 d . . .
O35 O 0.3012(6) 0.3644(5) -0.4142(4) 0.0457(18) Uiso 1 1 d . . .
O36 O 0.4773(6) 0.2047(5) -0.2658(4) 0.0470(18) Uiso 1 1 d . . .
Ni1 Ni 0.03929(7) -0.04310(7) -0.15553(5) 0.0194(2) Uani 1 1 d . . .
Ni2 Ni -0.19584(8) 0.53437(7) 0.03301(5) 0.0218(2) Uani 1 1 d . . .
Ni3 Ni 0.28762(9) 0.02669(7) -0.57221(6) 0.0271(3) Uani 1 1 d . A .
Lu1 Lu -0.51763(2) 0.02883(2) -0.107059(16) 0.01764(9) Uani 1 1 d . . .
Lu2 Lu 0.03675(2) 0.45191(2) -0.382766(17) 0.01927(9) Uani 1 1 d . . .
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 '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
O1 C1 C6 123.8(7) . . ?
O1 C1 C2 118.6(7) . . ?
C6 C1 C2 117.6(7) . . ?
C3 C2 C1 121.1(7) . . ?
C2 C3 C4 121.4(7) . . ?
C2 C3 C36 119.5(7) . 2_455 ?
C4 C3 C36 119.1(7) . 2_455 ?
C5 C4 C3 118.8(7) . . ?
C4 C5 C6 120.9(7) . . ?
C1 C6 C5 120.1(7) . . ?
C1 C6 C7 122.5(7) . . ?
C5 C6 C7 117.4(7) . . ?
N2 C7 C6 123.8(7) . . ?
N2 C8 C9 106.3(6) . . ?
N1 C9 C8 105.7(6) . . ?
N1 C10 C11 122.8(8) . . ?
C15 C11 C12 120.7(7) . . ?
C15 C11 C10 117.6(8) . . ?
C12 C11 C10 121.7(8) . . ?
O2 C12 C11 124.7(7) . . ?
O2 C12 C13 118.7(7) . . ?
C11 C12 C13 116.6(7) . . ?
C14 C13 C12 121.1(7) . . ?
C13 C14 C16 121.6(7) . . ?
C13 C14 C17 119.9(7) . . ?
C16 C14 C17 118.4(8) . . ?
C16 C15 C11 121.8(8) . . ?
C15 C16 C14 118.1(8) . . ?
O8 C17 O7 119.1(8) . . ?
O8 C17 C14 120.7(8) . . ?
O7 C17 C14 120.1(8) . . ?
O8 C17 Lu2 60.2(4) . . ?
O7 C17 Lu2 59.0(4) . . ?
C14 C17 Lu2 179.1(6) . . ?
O9 C18 O10 119.8(8) . . ?
O9 C18 C19 121.8(8) . . ?
O10 C18 C19 118.3(9) . . ?
O9 C18 Lu2 61.3(5) . . ?
O10 C18 Lu2 58.6(4) . . ?
C19 C18 Lu2 176.9(7) . . ?
C20 C19 C24 120.4(8) . . ?
C20 C19 C18 120.1(8) . . ?
C24 C19 C18 119.4(8) . . ?
C21 C20 C19 120.0(8) . . ?
C20 C21 C22 120.3(9) . . ?
C23 C22 C21 120.1(8) . . ?
C23 C22 C25 122.0(8) . . ?
C21 C22 C25 117.9(8) . . ?
O4 C23 C24 118.0(8) . . ?
O4 C23 C22 123.7(7) . . ?
C24 C23 C22 118.2(8) . . ?
C19 C24 C23 120.9(8) . . ?
N3 C25 C22 124.8(9) . . ?
N3 C26 C27 106.0(7) . . ?
N4 C27 C26 105.7(7) . . ?
N4 C28 C29 122.8(7) . . ?
C30 C29 C28 122.3(7) . . ?
C30 C29 C34 119.4(8) . . ?
C28 C29 C34 118.4(7) . . ?
O3 C30 C29 123.3(7) . . ?
O3 C30 C31 118.0(7) . . ?
C29 C30 C31 118.7(7) . . ?
C32 C31 C30 119.7(7) . . ?
C31 C32 C33 121.7(8) . . ?
C31 C32 C35 118.8(7) . . ?
C33 C32 C35 119.5(7) . . ?
C34 C33 C32 119.0(8) . . ?
C33 C34 C29 121.4(8) . . ?
O12 C35 O11 126.5(8) . . ?
O12 C35 C32 118.0(7) . . ?
O11 C35 C32 115.5(7) . . ?
O22 C36 O20 125.8(8) 2_455 . ?
O22 C36 C3 117.0(8) 2_455 2_455 ?
O20 C36 C3 117.3(7) . 2_455 ?
O17 C37 O13 124.3(8) 2_564 . ?
O17 C37 C38 116.8(7) 2_564 . ?
O13 C37 C38 118.9(7) . . ?
C39 C38 C41 120.3(7) . . ?
C39 C38 C37 118.7(7) . . ?
C41 C38 C37 120.8(7) . . ?
C38 C39 C40 121.2(8) . . ?
O6 C40 C43 123.6(8) . . ?
O6 C40 C39 118.5(7) . . ?
C43 C40 C39 117.9(8) . . ?
C42 C41 C38 119.2(8) . . ?
C41 C42 C43 121.8(8) . . ?
C40 C43 C42 119.5(8) . . ?
C40 C43 C44 122.2(8) . . ?
C42 C43 C44 118.2(8) . . ?
N6 C44 C43 123.2(8) . . ?
C46A C45A N6 109.8(13) . . ?
C45A C46A N5 114.6(13) . . ?
C46B C45B N6 113.0(16) . . ?
C45B C46B N5 112.7(15) . . ?
N5 C47 C48 124.0(7) . . ?
C53 C48 C47 121.6(8) . . ?
C53 C48 C49 118.0(8) . . ?
C47 C48 C49 120.4(7) . . ?
C50 C49 C48 121.9(7) . . ?
C49 C50 C51 119.0(8) . . ?
C52 C51 C50 120.2(8) . . ?
C52 C51 C54 118.8(8) . . ?
C50 C51 C54 120.9(8) . . ?
C51 C52 C53 121.9(8) . . ?
O5 C53 C52 117.9(7) . . ?
O5 C53 C48 123.3(7) . . ?
C52 C53 C48 118.8(8) . . ?
O15 C54 O14 121.5(8) . . ?
O15 C54 C51 122.0(8) . . ?
O14 C54 C51 116.4(8) . . ?
O15 C54 Lu1 76.5(6) . 1_655 ?
O14 C54 Lu1 46.8(4) . 1_655 ?
C51 C54 Lu1 157.0(7) . 1_655 ?
O16 C55 N7 126.0(9) . . ?
O27 C60 N9 125.2(13) . . ?
O25 C63 N10 125.9(12) . . ?
O26 C66 N11 125.2(15) . . ?
O28 C69 N8 126.5(16) . . ?
C10 N1 C9 119.6(7) . . ?
C10 N1 Ni1 127.8(6) . . ?
C9 N1 Ni1 112.6(5) . . ?
C7 N2 C8 117.5(6) . . ?
C7 N2 Ni1 126.8(5) . . ?
C8 N2 Ni1 114.7(5) . . ?
C25 N3 C26 118.5(8) . . ?
C25 N3 Ni2 126.5(6) . . ?
C26 N3 Ni2 114.3(5) . . ?
C28 N4 C27 119.8(7) . . ?
C28 N4 Ni2 128.0(6) . . ?
C27 N4 Ni2 112.2(5) . . ?
C47 N5 C46A 117.6(9) . . ?
C47 N5 C46B 118.6(9) . . ?
C46A N5 C46B 21.1(9) . . ?
C47 N5 Ni3 127.9(6) . . ?
C46A N5 Ni3 113.2(8) . . ?
C46B N5 Ni3 112.7(8) . . ?
C44 N6 C45B 118.3(10) . . ?
C44 N6 C45A 117.7(9) . . ?
C45B N6 C45A 30.0(9) . . ?
C44 N6 Ni3 128.3(6) . . ?
C45B N6 Ni3 111.3(8) . . ?
C45A N6 Ni3 112.4(7) . . ?
C55 N7 C56 120.7(10) . . ?
C55 N7 C57 121.6(11) . . ?
C56 N7 C57 117.5(11) . . ?
C69 N8 C68 127.1(14) . . ?
C69 N8 C67 119.7(13) . . ?
C68 N8 C67 113.2(14) . . ?
C60 N9 C59 121.3(13) . . ?
C60 N9 C58 121.1(12) . . ?
C59 N9 C58 117.5(12) . . ?
C63 N10 C61 120.7(12) . . ?
C63 N10 C62 121.0(12) . . ?
C61 N10 C62 118.2(13) . . ?
C66 N11 C65 121.7(12) . . ?
C66 N11 C64 120.7(13) . . ?
C65 N11 C64 117.4(12) . . ?
C1 O1 Ni1 127.0(5) . . ?
C12 O2 Ni1 124.8(5) . . ?
C30 O3 Ni2 124.2(5) . . ?
C23 O4 Ni2 126.7(6) . . ?
C53 O5 Ni3 128.2(5) . . ?
C40 O6 Ni3 128.0(6) . . ?
C17 O7 Lu2 93.3(5) . . ?
C17 O8 Lu2 92.7(5) . . ?
C18 O9 Lu2 91.7(5) . . ?
C18 O10 Lu2 93.7(6) . . ?
C35 O11 Lu1 143.7(6) . 2_455 ?
C35 O12 Lu1 142.0(6) . . ?
C37 O13 Lu2 146.7(5) . . ?
C54 O14 Lu1 108.2(5) . 1_655 ?
C55 O16 Lu2 123.6(6) . . ?
C37 O17 Lu2 153.5(6) 2_564 . ?
C36 O20 Lu1 137.7(6) . . ?
C36 O22 Lu1 149.8(6) 2_455 . ?
N1 Ni1 N2 85.8(3) . . ?
N1 Ni1 O2 94.6(3) . . ?
N2 Ni1 O2 174.6(3) . . ?
N1 Ni1 O1 176.1(3) . . ?
N2 Ni1 O1 95.2(3) . . ?
O2 Ni1 O1 84.9(2) . . ?
N4 Ni2 N3 86.2(3) . . ?
N4 Ni2 O3 93.1(3) . . ?
N3 Ni2 O3 173.8(3) . . ?
N4 Ni2 O4 175.0(3) . . ?
N3 Ni2 O4 94.9(3) . . ?
O3 Ni2 O4 86.2(3) . . ?
O5 Ni3 N5 94.6(3) . . ?
O5 Ni3 O6 83.9(3) . . ?
N5 Ni3 O6 177.6(4) . . ?
O5 Ni3 N6 177.4(4) . . ?
N5 Ni3 N6 87.0(3) . . ?
O6 Ni3 N6 94.6(3) . . ?
O22 Lu1 O11 80.0(3) . 2_455 ?
O22 Lu1 O12 79.1(3) . . ?
O11 Lu1 O12 126.6(2) 2_455 . ?
O22 Lu1 O14 123.1(2) . 1_455 ?
O11 Lu1 O14 85.2(2) 2_455 1_455 ?
O12 Lu1 O14 146.0(2) . 1_455 ?
O22 Lu1 O20 126.6(2) . . ?
O11 Lu1 O20 75.5(3) 2_455 . ?
O12 Lu1 O20 78.9(3) . . ?
O14 Lu1 O20 101.4(2) 1_455 . ?
O22 Lu1 O21 78.0(2) . . ?
O11 Lu1 O21 139.2(2) 2_455 . ?
O12 Lu1 O21 81.9(3) . . ?
O14 Lu1 O21 78.9(2) 1_455 . ?
O20 Lu1 O21 144.2(2) . . ?
O22 Lu1 O19 144.6(3) . . ?
O11 Lu1 O19 135.0(3) 2_455 . ?
O12 Lu1 O19 74.6(2) . . ?
O14 Lu1 O19 73.5(2) 1_455 . ?
O20 Lu1 O19 70.7(2) . . ?
O21 Lu1 O19 75.3(2) . . ?
O22 Lu1 C54 98.1(3) . 1_455 ?
O11 Lu1 C54 79.5(3) 2_455 1_455 ?
O12 Lu1 C54 151.9(3) . 1_455 ?
O14 Lu1 C54 24.9(2) 1_455 1_455 ?
O20 Lu1 C54 122.3(3) . 1_455 ?
O21 Lu1 C54 70.3(3) . 1_455 ?
O19 Lu1 C54 94.2(2) . 1_455 ?
O17 Lu2 O13 105.3(2) . . ?
O17 Lu2 O16 76.7(2) . . ?
O13 Lu2 O16 80.3(2) . . ?
O17 Lu2 O18 77.3(2) . . ?
O13 Lu2 O18 78.1(2) . . ?
O16 Lu2 O18 140.1(2) . . ?
O17 Lu2 O10 86.2(2) . . ?
O13 Lu2 O10 150.8(2) . . ?
O16 Lu2 O10 76.4(2) . . ?
O18 Lu2 O10 131.1(2) . . ?
O17 Lu2 O7 152.4(2) . . ?
O13 Lu2 O7 85.9(2) . . ?
O16 Lu2 O7 130.7(2) . . ?
O18 Lu2 O7 80.6(2) . . ?
O10 Lu2 O7 96.1(2) . . ?
O17 Lu2 O8 152.0(2) . . ?
O13 Lu2 O8 75.3(2) . . ?
O16 Lu2 O8 75.9(2) . . ?
O18 Lu2 O8 128.9(2) . . ?
O10 Lu2 O8 82.1(2) . . ?
O7 Lu2 O8 54.8(2) . . ?
O17 Lu2 O9 84.3(2) . . ?
O13 Lu2 O9 151.3(3) . . ?
O16 Lu2 O9 128.5(2) . . ?
O18 Lu2 O9 77.8(2) . . ?
O10 Lu2 O9 54.7(2) . . ?
O7 Lu2 O9 75.0(2) . . ?
O8 Lu2 O9 108.8(2) . . ?
O17 Lu2 C18 85.0(2) . . ?
O13 Lu2 C18 169.7(2) . . ?
O16 Lu2 C18 103.0(3) . . ?
O18 Lu2 C18 104.3(3) . . ?
O10 Lu2 C18 27.7(3) . . ?
O7 Lu2 C18 84.6(2) . . ?
O8 Lu2 C18 95.9(2) . . ?
O9 Lu2 C18 27.0(2) . . ?
O17 Lu2 C17 175.3(2) . . ?
O13 Lu2 C17 79.2(2) . . ?
O16 Lu2 C17 103.0(2) . . ?
O18 Lu2 C17 105.4(3) . . ?
O10 Lu2 C17 89.1(2) . . ?
O7 Lu2 C17 27.7(2) . . ?
O8 Lu2 C17 27.1(2) . . ?
O9 Lu2 C17 92.4(2) . . ?
C18 Lu2 C17 90.5(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
C1 O1 1.309(9) . ?
C1 C6 1.412(11) . ?
C1 C2 1.418(11) . ?
C2 C3 1.377(11) . ?
C3 C4 1.405(11) . ?
C3 C36 1.521(12) 2_455 ?
C4 C5 1.378(11) . ?
C5 C6 1.425(11) . ?
C6 C7 1.457(11) . ?
C7 N2 1.285(10) . ?
C8 N2 1.480(10) . ?
C8 C9 1.517(12) . ?
C9 N1 1.487(10) . ?
C10 N1 1.287(11) . ?
C10 C11 1.454(11) . ?
C11 C15 1.407(12) . ?
C11 C12 1.416(11) . ?
C12 O2 1.322(10) . ?
C12 C13 1.432(11) . ?
C13 C14 1.377(12) . ?
C14 C16 1.406(12) . ?
C14 C17 1.492(11) . ?
C15 C16 1.376(12) . ?
C17 O8 1.257(11) . ?
C17 O7 1.285(10) . ?
C17 Lu2 2.757(8) . ?
C18 O9 1.249(12) . ?
C18 O10 1.281(11) . ?
C18 C19 1.492(12) . ?
C18 Lu2 2.749(9) . ?
C19 C20 1.391(14) . ?
C19 C24 1.405(12) . ?
C20 C21 1.382(12) . ?
C21 C22 1.426(12) . ?
C22 C23 1.413(13) . ?
C22 C25 1.432(12) . ?
C23 O4 1.313(11) . ?
C23 C24 1.407(11) . ?
C25 N3 1.287(12) . ?
C26 N3 1.500(10) . ?
C26 C27 1.516(13) . ?
C27 N4 1.480(11) . ?
C28 N4 1.297(11) . ?
C28 C29 1.423(12) . ?
C29 C30 1.402(11) . ?
C29 C34 1.424(11) . ?
C30 O3 1.336(9) . ?
C30 C31 1.418(12) . ?
C31 C32 1.378(11) . ?
C32 C33 1.402(12) . ?
C32 C35 1.534(12) . ?
C33 C34 1.352(13) . ?
C35 O12 1.240(10) . ?
C35 O11 1.248(10) . ?
C36 O22 1.233(10) 2_455 ?
C36 O20 1.246(10) . ?
C36 C3 1.521(12) 2_455 ?
C37 O17 1.255(9) 2_564 ?
C37 O13 1.257(10) . ?
C37 C38 1.519(11) . ?
C38 C39 1.374(11) . ?
C38 C41 1.407(11) . ?
C39 C40 1.418(11) . ?
C40 O6 1.305(10) . ?
C40 C43 1.407(12) . ?
C41 C42 1.357(13) . ?
C42 C43 1.409(12) . ?
C43 C44 1.450(12) . ?
C44 N6 1.282(12) . ?
C45A C46A 1.38(2) . ?
C45A N6 1.529(17) . ?
C46A N5 1.476(19) . ?
C45B C46B 1.35(3) . ?
C45B N6 1.51(2) . ?
C46B N5 1.51(2) . ?
C47 N5 1.290(11) . ?
C47 C48 1.425(12) . ?
C48 C53 1.414(11) . ?
C48 C49 1.434(12) . ?
C49 C50 1.376(12) . ?
C50 C51 1.405(12) . ?
C51 C52 1.377(12) . ?
C51 C54 1.506(11) . ?
C52 C53 1.404(12) . ?
C53 O5 1.316(10) . ?
C54 O15 1.216(11) . ?
C54 O14 1.298(11) . ?
C54 Lu1 2.928(9) 1_655 ?
C55 O16 1.266(12) . ?
C55 N7 1.299(14) . ?
C56 N7 1.452(17) . ?
C57 N7 1.470(15) . ?
C58 N9 1.469(17) . ?
C59 N9 1.44(2) . ?
C60 O27 1.269(15) . ?
C60 N9 1.291(16) . ?
C61 N10 1.452(18) . ?
C62 N10 1.48(2) . ?
C63 O25 1.214(14) . ?
C63 N10 1.334(15) . ?
C64 N11 1.465(18) . ?
C65 N11 1.442(18) . ?
C66 O26 1.238(16) . ?
C66 N11 1.307(18) . ?
C67 N8 1.45(2) . ?
C68 N8 1.440(18) . ?
C69 O28 1.237(17) . ?
C69 N8 1.280(19) . ?
N1 Ni1 1.854(7) . ?
N2 Ni1 1.856(6) . ?
N3 Ni2 1.845(8) . ?
N4 Ni2 1.843(7) . ?
N5 Ni3 1.833(7) . ?
N6 Ni3 1.843(7) . ?
O1 Ni1 1.862(6) . ?
O2 Ni1 1.856(5) . ?
O3 Ni2 1.851(7) . ?
O4 Ni2 1.861(6) . ?
O5 Ni3 1.820(6) . ?
O6 Ni3 1.837(6) . ?
O7 Lu2 2.366(6) . ?
O8 Lu2 2.394(6) . ?
O9 Lu2 2.412(6) . ?
O10 Lu2 2.351(6) . ?
O11 Lu1 2.240(6) 2_455 ?
O12 Lu1 2.242(6) . ?
O13 Lu2 2.229(5) . ?
O14 Lu1 2.249(6) 1_655 ?
O16 Lu2 2.316(6) . ?
O17 C37 1.255(9) 2_564 ?
O17 Lu2 2.196(5) . ?
O18 Lu2 2.319(6) . ?
O19 Lu1 2.380(6) . ?
O20 Lu1 2.272(6) . ?
O21 Lu1 2.336(6) . ?
O22 C36 1.233(10) 2_455 ?
O22 Lu1 2.223(6) . ?
Lu1 O11 2.240(6) 2_455 ?
Lu1 O14 2.249(6) 1_455 ?
Lu1 C54 2.928(9) 1_455 ?
