#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:37:08 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185618 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/56/7055624.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_7055624
loop_
_publ_author_name
'Dong, Wen-Kui'
'Ma, Jian-Chun'
'Zhu, Li-Chun'
'Zhang, Yang'
_publ_section_title
;
 Nine self-assembled nickel(ii)--lanthanide(iii) heterometallic complexes
 constructed from a Salamo-type bisoxime and bearing a N- or O-donor
 auxiliary ligand: syntheses, structures and magnetic properties
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              6998
_journal_paper_doi               10.1039/C6NJ00855K
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C50 H54 N10 Ni2 O30 Tb2'
_chemical_formula_sum            'C50 H54 N10 Ni2 O30 Tb2'
_chemical_formula_weight         1710.29
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-08-26
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-11-01 deposited with the CCDC.
2016-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                99.027(6)
_cell_angle_beta                 95.068(5)
_cell_angle_gamma                101.985(7)
_cell_formula_units_Z            1
_cell_length_a                   10.5724(8)
_cell_length_b                   12.5483(12)
_cell_length_c                   13.8671(7)
_cell_measurement_reflns_used    3843
_cell_measurement_temperature    296.71(10)
_cell_measurement_theta_max      25.3830
_cell_measurement_theta_min      3.5040
_cell_volume                     1763.3(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.71(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega  -46.00   41.00   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -57.0000   30.0000 58

  2 omega  -19.00   11.00   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000  -30.0000 20

  3 omega  -14.00   25.00   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000   60.0000 26

  4 omega  -36.00   36.00   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -57.0000  150.0000 48

  5 omega  -50.00   40.00   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -38.0000  -90.0000 60

  6 omega  -20.00   55.00   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -99.0000  -90.0000 50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0260956000
_diffrn_orient_matrix_UB_12      -0.0472838000
_diffrn_orient_matrix_UB_13      -0.0127515000
_diffrn_orient_matrix_UB_21      -0.0604205000
_diffrn_orient_matrix_UB_22      -0.0347874000
_diffrn_orient_matrix_UB_23      0.0046572000
_diffrn_orient_matrix_UB_31      -0.0211450000
_diffrn_orient_matrix_UB_32      -0.0021945000
_diffrn_orient_matrix_UB_33      -0.0504059000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13785
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         3.493
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       block
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.226
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0400
_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)+(0.0268P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5551
_reflns_number_total             6907
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6nj00855k1.cif
_cod_data_source_block           d791
_cod_depositor_comments
'Adding full bibliography for 7055617--7055625.cif.'
_cod_database_code               7055624
_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.
;
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C15(H15), C16(H16), C17(H17),
 C19(H19), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_olex2_date_sample_data_collection 2015-07-03
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Tb1 Tb 0.62515(2) 0.25106(2) 0.31089(2) 0.03080(8) Uani 1 1 d .
Ni1 Ni 0.84344(6) 0.26195(5) 0.14489(4) 0.03222(15) Uani 1 1 d .
O1 O 0.7316(3) 0.4163(3) 0.4343(2) 0.0386(8) Uani 1 1 d .
O2 O 0.8380(3) 0.3329(3) 0.2876(2) 0.0317(7) Uani 1 1 d .
O3 O 1.1160(3) 0.3674(4) 0.0859(3) 0.0589(11) Uani 1 1 d .
O4 O 0.8472(4) 0.2022(4) -0.0844(2) 0.0662(12) Uani 1 1 d .
O5 O 0.6768(3) 0.1601(3) 0.1715(2) 0.0343(8) Uani 1 1 d .
O6 O 0.5340(3) 0.0431(3) 0.2754(2) 0.0459(9) Uani 1 1 d .
O7 O 0.7458(3) 0.3705(3) 0.0978(2) 0.0367(8) Uani 1 1 d .
O8 O 0.5962(3) 0.3689(3) 0.2033(2) 0.0399(8) Uani 1 1 d .
O9 O 0.7702(3) 0.1632(3) 0.4060(2) 0.0448(9) Uani 1 1 d .
O10 O 0.5995(4) 0.1962(3) 0.4717(2) 0.0512(10) Uani 1 1 d .
O11 O 0.7421(4) 0.1267(4) 0.5519(3) 0.0771(14) Uani 1 1 d .
O12 O 0.4544(3) 0.3387(3) 0.3722(2) 0.0501(10) Uani 1 1 d .
O13 O 0.3852(3) 0.1998(3) 0.2555(3) 0.0502(9) Uani 1 1 d .
O14 O 0.2541(4) 0.3027(4) 0.3041(3) 0.0743(13) Uani 1 1 d .
O15 O 0.9429(3) 0.1478(3) 0.1817(2) 0.0390(8) Uani 1 1 d .
N1 N 1.0214(4) 0.3768(4) 0.1511(3) 0.0423(11) Uani 1 1 d .
N2 N 0.8034(4) 0.1664(4) 0.0021(3) 0.0463(12) Uani 1 1 d .
N3 N 0.7062(5) 0.1610(4) 0.4800(3) 0.0523(12) Uani 1 1 d .
N4 N 0.3596(4) 0.2813(4) 0.3101(3) 0.0461(11) Uani 1 1 d .
N5 N 1.0335(5) 0.0676(4) 0.2950(3) 0.0578(14) Uani 1 1 d .
C1 C 0.6758(5) 0.4596(5) 0.5198(3) 0.0552(16) Uani 1 1 d .
H1A H 0.6429 0.5226 0.5075 0.083 Uiso 1 1 calc GR
H1B H 0.7418 0.4815 0.5758 0.083 Uiso 1 1 calc GR
H1C H 0.6060 0.4034 0.5328 0.083 Uiso 1 1 calc GR
C2 C 0.8386(5) 0.4864(4) 0.4094(3) 0.0371(12) Uani 1 1 d .
C3 C 0.8908(5) 0.5929(5) 0.4584(4) 0.0489(14) Uani 1 1 d .
H3 H 0.8549 0.6223 0.5126 0.059 Uiso 1 1 calc R
C4 C 0.9960(6) 0.6553(5) 0.4269(4) 0.0577(16) Uani 1 1 d .
H4 H 1.0308 0.7278 0.4589 0.069 Uiso 1 1 calc R
C5 C 1.0506(5) 0.6111(5) 0.3477(4) 0.0532(15) Uani 1 1 d .
H5 H 1.1234 0.6535 0.3278 0.064 Uiso 1 1 calc R
C6 C 0.9978(5) 0.5028(4) 0.2968(4) 0.0408(12) Uani 1 1 d .
C7 C 0.8910(4) 0.4380(4) 0.3285(3) 0.0310(11) Uani 1 1 d .
C8 C 1.0631(5) 0.4642(5) 0.2159(4) 0.0455(13) Uani 1 1 d .
H8 H 1.1440 0.5075 0.2104 0.055 Uiso 1 1 calc R
C9 C 1.0672(6) 0.2813(6) 0.0045(4) 0.0578(17) Uani 1 1 d .
H9A H 1.0428 0.2119 0.0279 0.069 Uiso 1 1 calc R
H9B H 1.1358 0.2752 -0.0368 0.069 Uiso 1 1 calc R
C10 C 0.9511(6) 0.2994(6) -0.0563(4) 0.0662(19) Uani 1 1 d .
H10A H 0.9182 0.3577 -0.0192 0.079 Uiso 1 1 calc R
H10B H 0.9790 0.3245 -0.1154 0.079 Uiso 1 1 calc R
C11 C 0.7379(6) 0.0655(6) -0.0192(4) 0.0554(16) Uani 1 1 d .
H11 H 0.7354 0.0289 -0.0833 0.066 Uiso 1 1 calc R
C12 C 0.6685(5) 0.0041(5) 0.0454(4) 0.0457(13) Uani 1 1 d .
C13 C 0.6399(5) 0.0526(4) 0.1352(3) 0.0364(11) Uani 1 1 d .
C14 C 0.5618(5) -0.0143(4) 0.1892(4) 0.0429(13) Uani 1 1 d .
C15 C 0.5185(6) -0.1272(5) 0.1563(5) 0.0645(18) Uani 1 1 d .
H15 H 0.4673 -0.1710 0.1929 0.077 Uiso 1 1 calc R
C16 C 0.5523(7) -0.1736(5) 0.0685(5) 0.076(2) Uani 1 1 d .
H16 H 0.5261 -0.2497 0.0471 0.092 Uiso 1 1 calc R
C17 C 0.6224(6) -0.1111(6) 0.0130(4) 0.0646(18) Uani 1 1 d .
H17 H 0.6408 -0.1441 -0.0474 0.077 Uiso 1 1 calc R
C18 C 0.4411(5) -0.0167(5) 0.3301(4) 0.0591(16) Uani 1 1 d .
H18A H 0.4770 -0.0726 0.3553 0.089 Uiso 1 1 calc GR
H18B H 0.3618 -0.0511 0.2873 0.089 Uiso 1 1 calc GR
H18C H 0.4230 0.0339 0.3838 0.089 Uiso 1 1 calc GR
C19 C 0.9859(5) 0.1451(4) 0.2664(4) 0.0416(13) Uani 1 1 d .
H19 H 0.9836 0.2052 0.3144 0.050 Uiso 1 1 calc R
C20 C 1.0551(12) -0.0178(8) 0.2235(6) 0.154(5) Uani 1 1 d .
H20A H 0.9730 -0.0621 0.1906 0.231 Uiso 1 1 calc GR
H20B H 1.1021 -0.0635 0.2549 0.231 Uiso 1 1 calc GR
H20C H 1.1051 0.0140 0.1763 0.231 Uiso 1 1 calc GR
C21 C 1.0867(8) 0.0738(6) 0.3948(4) 0.093(3) Uani 1 1 d .
H21A H 1.0742 0.1399 0.4344 0.139 Uiso 1 1 calc GR
H21B H 1.1781 0.0755 0.3978 0.139 Uiso 1 1 calc GR
H21C H 1.0433 0.0102 0.4192 0.139 Uiso 1 1 calc GR
C22 C 0.6424(4) 0.3924(4) 0.1261(3) 0.0309(10) Uani 1 1 d .
C23 C 0.5687(4) 0.4497(4) 0.0626(3) 0.0273(10) Uani 1 1 d .
C24 C 0.6248(4) 0.4905(4) -0.0157(3) 0.0340(11) Uani 1 1 d .
H24 H 0.7086 0.4836 -0.0264 0.041 Uiso 1 1 calc R
C25 C 0.4441(4) 0.4591(4) 0.0771(3) 0.0340(11) Uani 1 1 d .
H25 H 0.4060 0.4313 0.1286 0.041 Uiso 1 1 calc R
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'
Ni Ni 0.3393 1.1124 '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'
Tb Tb -0.1723 4.1537 '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
O1 Tb1 Ni1 100.27(7) . .
O1 Tb1 O6 147.13(11) . .
O1 Tb1 O9 82.45(11) . .
O1 Tb1 O13 123.23(11) . .
O1 Tb1 N3 76.13(12) . .
O1 Tb1 N4 97.57(12) . .
O2 Tb1 Ni1 36.30(7) . .
O2 Tb1 O1 65.20(10) . .
O2 Tb1 O6 123.08(11) . .
O2 Tb1 O9 74.05(10) . .
O2 Tb1 O10 115.76(11) . .
O2 Tb1 O12 129.32(12) . .
O2 Tb1 O13 150.55(11) . .
O2 Tb1 N3 94.39(11) . .
O2 Tb1 N4 144.59(12) . .
O5 Tb1 Ni1 35.78(8) . .
O5 Tb1 O1 135.77(11) . .
O5 Tb1 O2 70.68(11) . .
O5 Tb1 O6 64.70(11) . .
O5 Tb1 O8 79.00(11) . .
O5 Tb1 O9 88.64(11) . .
O5 Tb1 O10 130.85(12) . .
O5 Tb1 O12 141.13(11) . .
O5 Tb1 O13 94.30(11) . .
O5 Tb1 N3 110.93(13) . .
O5 Tb1 N4 117.38(12) . .
O6 Tb1 Ni1 97.98(8) . .
O6 Tb1 N3 71.64(12) . .
O6 Tb1 N4 88.63(12) . .
O8 Tb1 Ni1 67.17(8) . .
O8 Tb1 O1 87.64(11) . .
O8 Tb1 O2 76.19(11) . .
O8 Tb1 O6 124.77(11) . .
O8 Tb1 O9 150.12(11) . .
O8 Tb1 O10 149.55(12) . .
O8 Tb1 O12 75.84(11) . .
O8 Tb1 O13 76.12(12) . .
O8 Tb1 N3 163.58(13) . .
O8 Tb1 N4 72.23(11) . .
O9 Tb1 Ni1 86.92(8) . .
O9 Tb1 O6 71.46(11) . .
O9 Tb1 O13 132.39(12) . .
O9 Tb1 N3 26.03(11) . .
O9 Tb1 N4 136.93(11) . .
O10 Tb1 Ni1 139.24(9) . .
O10 Tb1 O1 74.25(12) . .
O10 Tb1 O6 74.06(12) . .
O10 Tb1 O9 52.43(11) . .
O10 Tb1 O13 93.34(12) . .
O10 Tb1 N3 26.44(11) . .
O10 Tb1 N4 85.88(12) . .
O12 Tb1 Ni1 142.61(9) . .
O12 Tb1 O1 72.24(11) . .
O12 Tb1 O6 107.60(12) . .
O12 Tb1 O9 126.59(11) . .
O12 Tb1 O10 75.40(12) . .
O12 Tb1 O13 51.15(12) . .
O12 Tb1 N3 101.06(13) . .
O12 Tb1 N4 25.66(11) . .
O13 Tb1 Ni1 120.91(8) . .
O13 Tb1 O6 67.25(12) . .
O13 Tb1 N3 114.85(12) . .
O13 Tb1 N4 25.66(11) . .
N3 Tb1 Ni1 112.82(10) . .
N3 Tb1 N4 111.94(13) . .
N4 Tb1 Ni1 134.54(8) . .
O2 Ni1 Tb1 42.59(8) . .
O2 Ni1 N1 87.00(15) . .
O2 Ni1 N2 165.87(15) . .
O5 Ni1 Tb1 40.08(8) . .
O5 Ni1 O2 80.98(12) . .
O5 Ni1 N1 167.54(14) . .
O5 Ni1 N2 85.03(15) . .
O7 Ni1 Tb1 82.58(8) . .
O7 Ni1 O2 89.54(12) . .
O7 Ni1 O5 92.98(12) . .
O7 Ni1 O15 175.71(12) . .
O7 Ni1 N1 90.17(14) . .
O7 Ni1 N2 89.24(15) . .
O15 Ni1 Tb1 100.75(9) . .
O15 Ni1 O2 94.75(12) . .
O15 Ni1 O5 87.94(12) . .
O15 Ni1 N1 89.82(15) . .
O15 Ni1 N2 86.66(15) . .
N1 Ni1 Tb1 128.78(12) . .
N1 Ni1 N2 107.08(17) . .
N2 Ni1 Tb1 123.33(12) . .
C1 O1 Tb1 125.2(3) . .
C2 O1 Tb1 117.0(3) . .
C2 O1 C1 116.2(4) . .
Ni1 O2 Tb1 101.11(13) . .
C7 O2 Tb1 120.3(3) . .
C7 O2 Ni1 125.6(3) . .
C9 O3 N1 111.4(4) . .
N2 O4 C10 109.2(4) . .
Ni1 O5 Tb1 104.14(13) . .
C13 O5 Tb1 127.4(3) . .
C13 O5 Ni1 124.5(3) . .
C14 O6 Tb1 116.4(3) . .
C14 O6 C18 117.7(4) . .
C18 O6 Tb1 125.2(3) . .
C22 O7 Ni1 126.8(3) . .
C22 O8 Tb1 136.2(3) . .
N3 O9 Tb1 95.9(3) . .
N3 O10 Tb1 96.1(3) . .
N4 O12 Tb1 97.9(3) . .
N4 O13 Tb1 95.5(3) . .
C19 O15 Ni1 123.9(3) . .
O3 N1 Ni1 125.4(3) . .
C8 N1 Ni1 125.4(3) . .
C8 N1 O3 109.1(4) . .
O4 N2 Ni1 125.6(4) . .
C11 N2 Ni1 124.4(4) . .
C11 N2 O4 110.0(5) . .
O9 N3 Tb1 58.1(2) . .
O9 N3 O10 115.5(4) . .
O10 N3 Tb1 57.5(2) . .
O11 N3 Tb1 178.0(4) . .
O11 N3 O9 122.0(5) . .
O11 N3 O10 122.5(5) . .
O12 N4 Tb1 56.5(2) . .
O13 N4 Tb1 58.9(2) . .
O13 N4 O12 114.8(4) . .
O14 N4 Tb1 173.0(4) . .
O14 N4 O12 122.5(5) . .
O14 N4 O13 122.7(5) . .
C19 N5 C20 118.9(5) . .
C19 N5 C21 122.5(5) . .
C20 N5 C21 117.7(5) . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 C7 113.4(4) . .
C3 C2 O1 124.4(5) . .
C3 C2 C7 122.2(5) . .
C2 C3 H3 120.3 . .
C4 C3 C2 119.5(5) . .
C4 C3 H3 120.3 . .
C3 C4 H4 119.9 . .
C3 C4 C5 120.2(5) . .
C5 C4 H4 119.9 . .
C4 C5 H5 119.6 . .
C4 C5 C6 120.9(5) . .
C6 C5 H5 119.6 . .
C5 C6 C8 116.4(5) . .
C7 C6 C5 119.5(5) . .
C7 C6 C8 124.0(5) . .
O2 C7 C2 118.5(4) . .
O2 C7 C6 123.8(4) . .
C6 C7 C2 117.7(5) . .
N1 C8 C6 126.7(5) . .
N1 C8 H8 116.6 . .
C6 C8 H8 116.6 . .
O3 C9 H9A 109.0 . .
O3 C9 H9B 109.0 . .
O3 C9 C10 112.9(5) . .
H9A C9 H9B 107.8 . .
C10 C9 H9A 109.0 . .
C10 C9 H9B 109.0 . .
O4 C10 C9 113.7(5) . .
O4 C10 H10A 108.8 . .
O4 C10 H10B 108.8 . .
C9 C10 H10A 108.8 . .
C9 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
N2 C11 H11 116.7 . .
N2 C11 C12 126.6(5) . .
C12 C11 H11 116.7 . .
C13 C12 C11 123.2(5) . .
C13 C12 C17 119.2(5) . .
C17 C12 C11 117.5(5) . .
O5 C13 C12 123.9(5) . .
O5 C13 C14 117.5(4) . .
C12 C13 C14 118.5(5) . .
O6 C14 C13 113.9(4) . .
O6 C14 C15 124.9(5) . .
C15 C14 C13 121.2(5) . .
C14 C15 H15 120.6 . .
C16 C15 C14 118.9(6) . .
C16 C15 H15 120.6 . .
C15 C16 H16 119.3 . .
C17 C16 C15 121.4(6) . .
C17 C16 H16 119.3 . .
C12 C17 H17 119.6 . .
C16 C17 C12 120.7(6) . .
C16 C17 H17 119.6 . .
O6 C18 H18A 109.5 . .
O6 C18 H18B 109.5 . .
O6 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O15 C19 N5 126.3(5) . .
O15 C19 H19 116.8 . .
N5 C19 H19 116.8 . .
N5 C20 H20A 109.5 . .
N5 C20 H20B 109.5 . .
N5 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N5 C21 H21A 109.5 . .
N5 C21 H21B 109.5 . .
N5 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O7 C22 O8 125.5(4) . .
O7 C22 C23 116.8(4) . .
O8 C22 C23 117.7(4) . .
C24 C23 C22 119.4(4) . .
C25 C23 C22 121.0(4) . .
C25 C23 C24 119.5(4) . .
C23 C24 H24 120.0 . .
C25 C24 C23 120.1(4) 2_665 .
C25 C24 H24 120.0 2_665 .
C23 C25 C24 120.4(4) . 2_665
C23 C25 H25 119.8 . .
C24 C25 H25 119.8 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 Ni1 3.3985(6) .
Tb1 O1 2.464(3) .
Tb1 O2 2.344(3) .
Tb1 O5 2.256(3) .
Tb1 O6 2.540(3) .
Tb1 O8 2.304(3) .
Tb1 O9 2.472(3) .
Tb1 O10 2.456(3) .
Tb1 O12 2.448(3) .
Tb1 O13 2.502(3) .
Tb1 N3 2.896(4) .
Tb1 N4 2.909(4) .
Ni1 O2 2.050(3) .
Ni1 O5 2.049(3) .
Ni1 O7 2.023(3) .
Ni1 O15 2.045(3) .
Ni1 N1 2.105(4) .
Ni1 N2 2.106(4) .
O1 C1 1.450(5) .
O1 C2 1.387(6) .
O2 C7 1.333(5) .
O3 N1 1.417(5) .
O3 C9 1.411(7) .
O4 N2 1.426(5) .
O4 C10 1.437(7) .
O5 C13 1.326(5) .
O6 C14 1.383(6) .
O6 C18 1.452(5) .
O7 C22 1.261(5) .
O8 C22 1.266(5) .
O9 N3 1.278(5) .
O10 N3 1.297(5) .
O11 N3 1.208(5) .
O12 N4 1.272(5) .
O13 N4 1.266(5) .
O14 N4 1.198(5) .
O15 C19 1.229(5) .
N1 C8 1.274(6) .
N2 C11 1.286(7) .
N5 C19 1.284(6) .
N5 C20 1.412(8) .
N5 C21 1.431(7) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.377(7) .
C2 C7 1.404(6) .
C3 H3 0.9300 .
C3 C4 1.369(8) .
C4 H4 0.9300 .
C4 C5 1.378(7) .
C5 H5 0.9300 .
C5 C6 1.404(7) .
C6 C7 1.395(6) .
C6 C8 1.440(7) .
C8 H8 0.9300 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 C10 1.504(8) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11 0.9300 .
C11 C12 1.426(8) .
C12 C13 1.385(7) .
C12 C17 1.412(8) .
C13 C14 1.402(7) .
C14 C15 1.385(7) .
C15 H15 0.9300 .
C15 C16 1.374(8) .
C16 H16 0.9300 .
C16 C17 1.344(9) .
C17 H17 0.9300 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19 0.9300 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.488(6) .
C23 C24 1.398(6) .
C23 C25 1.376(6) .
C24 H24 0.9300 .
C24 C25 1.382(6) 2_665
C25 C24 1.382(6) 2_665
C25 H25 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
Tb1 O1 C2 C3 164.6(4) .
Tb1 O1 C2 C7 -16.0(5) .
Tb1 O2 C7 C2 20.9(5) .
Tb1 O2 C7 C6 -160.4(3) .
Tb1 O5 C13 C12 175.4(3) .
Tb1 O5 C13 C14 -1.3(6) .
Tb1 O6 C14 C13 1.4(5) .
Tb1 O6 C14 C15 -178.5(4) .
Tb1 O8 C22 O7 -17.1(8) .
Tb1 O8 C22 C23 162.3(3) .
Tb1 O9 N3 O10 3.6(5) .
Tb1 O9 N3 O11 -177.6(5) .
Tb1 O10 N3 O9 -3.6(5) .
Tb1 O10 N3 O11 177.6(5) .
Tb1 O12 N4 O13 8.6(4) .
Tb1 O12 N4 O14 -171.7(4) .
Tb1 O13 N4 O12 -8.4(4) .
Tb1 O13 N4 O14 171.9(5) .
Ni1 O2 C7 C2 154.9(3) .
Ni1 O2 C7 C6 -26.4(6) .
Ni1 O5 C13 C12 -30.6(6) .
Ni1 O5 C13 C14 152.8(3) .
Ni1 O7 C22 O8 16.1(7) .
Ni1 O7 C22 C23 -163.3(3) .
Ni1 O15 C19 N5 170.2(4) .
Ni1 N1 C8 C6 -0.6(7) .
Ni1 N2 C11 C12 7.6(8) .
O1 C2 C3 C4 -179.4(4) .
O1 C2 C7 O2 -2.2(6) .
O1 C2 C7 C6 179.0(4) .
O3 N1 C8 C6 -178.6(4) .
O3 C9 C10 O4 -135.5(5) .
O4 N2 C11 C12 -174.0(5) .
O5 C13 C14 O6 -0.3(6) .
O5 C13 C14 C15 179.6(4) .
O6 C14 C15 C16 179.3(5) .
O7 C22 C23 C24 -9.2(7) .
O7 C22 C23 C25 168.1(4) .
O8 C22 C23 C24 171.4(4) .
O8 C22 C23 C25 -11.4(7) .
N1 O3 C9 C10 61.3(6) .
N2 O4 C10 C9 60.1(6) .
N2 C11 C12 C13 14.0(9) .
N2 C11 C12 C17 -168.9(5) .
C1 O1 C2 C3 -1.8(6) .
C1 O1 C2 C7 177.6(4) .
C2 C3 C4 C5 -1.2(8) .
C3 C2 C7 O2 177.3(4) .
C3 C2 C7 C6 -1.5(7) .
C3 C4 C5 C6 1.5(8) .
C4 C5 C6 C7 -1.9(8) .
C4 C5 C6 C8 -179.3(5) .
C5 C6 C7 O2 -176.9(4) .
C5 C6 C7 C2 1.8(7) .
C5 C6 C8 N1 -168.5(5) .
C7 C2 C3 C4 1.2(7) .
C7 C6 C8 N1 14.2(8) .
C8 C6 C7 O2 0.4(7) .
C8 C6 C7 C2 179.1(4) .
C9 O3 N1 Ni1 10.7(5) .
C9 O3 N1 C8 -171.4(4) .
C10 O4 N2 Ni1 16.0(5) .
C10 O4 N2 C11 -162.4(5) .
C11 C12 C13 O5 -1.9(8) .
C11 C12 C13 C14 174.7(5) .
C11 C12 C17 C16 -177.6(6) .
C12 C13 C14 O6 -177.1(4) .
C12 C13 C14 C15 2.8(7) .
C13 C12 C17 C16 -0.4(9) .
C13 C14 C15 C16 -0.6(8) .
C14 C15 C16 C17 -2.3(9) .
C15 C16 C17 C12 2.8(10) .
C17 C12 C13 O5 -178.9(5) .
C17 C12 C13 C14 -2.3(7) .
C18 O6 C14 C13 172.7(4) .
C18 O6 C14 C15 -7.2(7) .
C20 N5 C19 O15 8.4(10) .
C21 N5 C19 O15 177.2(6) .
C22 C23 C24 C25 178.1(4) 2_665
C22 C23 C25 C24 -178.0(4) 2_665
C24 C23 C25 C24 -0.8(8) 2_665
C25 C23 C24 C25 0.8(8) 2_665
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.000 0.000 0.000 11.9 0.3
2 0.361 0.271 0.692 167.3 0.5
3 -0.361 0.729 0.308 167.3 1.5
