#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/74/4307442.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_4307442
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 Ho N5 Ni2 O23'
_chemical_formula_weight         1179.12
_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                109.156(4)
_cell_angle_beta                 100.149(6)
_cell_angle_gamma                110.336(7)
_cell_formula_units_Z            2
_cell_length_a                   10.862(2)
_cell_length_b                   14.851(3)
_cell_length_c                   16.521(3)
_cell_measurement_reflns_used    10956
_cell_measurement_temperature    183.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.1
_cell_volume                     2230.2(8)
_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 5.00
_diffrn_measured_fraction_theta_full 0.9230
_diffrn_measured_fraction_theta_max 0.9230
_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  0.056
_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       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17414
_diffrn_reflns_theta_full        27.38
_diffrn_reflns_theta_max         27.38
_exptl_absorpt_coefficient_mu    2.684
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.360
_refine_diff_density_max         4.51
_refine_diff_density_min         -5.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     590
_refine_ls_number_reflns         9317
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.0421
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.17800(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2017
_reflns_number_gt                7928
_reflns_number_total             9333
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic0619153si20061007_020931_15.cif
_cod_data_source_block
10_Ni2Ho_D_[Ni2Ho(L)2(NO3)2(H2O)(MeOH)3]NO3.Et2O.MeOH
_cod_original_cell_volume        2230.3(7)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C34 H50 Ho N5 O23 Ni2 '
_cod_database_code               4307442
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
Ho Ho 0.18314(2) 0.44190(2) 0.24366(2) 0.0162(1) Uiso 1.00 d . . .
Ni(1) Ni -0.08497(8) 0.18526(6) 0.19017(5) 0.0205(2) Uani 1.00 d . . .
Ni(2) Ni 0.45132(8) 0.69570(6) 0.29843(6) 0.0202(2) Uani 1.00 d . . .
O(1) O -0.1652(5) 0.0457(3) 0.0845(3) 0.027(1) Uani 1.00 d . . .
O(2) O 0.0384(4) 0.2602(3) 0.1327(3) 0.021(1) Uani 1.00 d . . .
O(3) O 0.2654(4) 0.5894(4) 0.2043(3) 0.022(1) Uani 1.00 d . . .
O(4) O 0.4588(5) 0.8052(4) 0.2494(3) 0.027(1) Uani 1.00 d . . .
O(5) O 0.6425(5) 0.7795(4) 0.3896(3) 0.029(1) Uani 1.00 d . . .
O(6) O 0.4063(4) 0.5828(3) 0.3452(3) 0.0192(10) Uani 1.00 d . . .
O(7) O 0.0179(4) 0.3307(3) 0.2918(3) 0.021(1) Uani 1.00 d . . .
O(8) O -0.2170(5) 0.1348(4) 0.2531(3) 0.031(1) Uani 1.00 d . . .
O(9) O -0.0415(5) 0.4414(4) 0.1873(3) 0.025(1) Uani 1.00 d . . .
O(10) O 0.0814(5) 0.5575(4) 0.3228(3) 0.028(1) Uani 1.00 d . . .
O(11) O -0.1314(5) 0.5319(5) 0.2671(4) 0.039(2) Uani 1.00 d . . .
O(12) O 0.3016(4) 0.3392(3) 0.2801(3) 0.023(1) Uani 1.00 d . . .
O(13) O 0.3465(5) 0.3947(4) 0.1788(3) 0.028(1) Uani 1.00 d . . .
O(14) O 0.4474(5) 0.3043(4) 0.2178(3) 0.033(1) Uani 1.00 d . . .
O(15) O 0.3259(6) 0.1208(5) 0.2991(4) 0.050(2) Uani 1.00 d . . .
O(16) O 0.1270(5) -0.0159(4) 0.2443(4) 0.040(1) Uani 1.00 d . . .
O(17) O 0.3085(7) -0.0151(6) 0.3250(5) 0.063(2) Uani 1.00 d . . .
O(18) O -0.2297(5) 0.2285(4) 0.1261(3) 0.032(1) Uani 1.00 d . . .
O(19) O 0.0668(5) 0.1535(4) 0.2540(3) 0.029(1) Uani 1.00 d . . .
O(20) O 0.3644(5) 0.7651(4) 0.3880(3) 0.028(1) Uani 1.00 d . . .
O(21) O 0.5432(5) 0.6343(4) 0.2085(3) 0.031(1) Uani 1.00 d . . .
O(22) O 0.1422(6) 0.7927(4) 0.3168(4) 0.044(2) Uani 1.00 d . . .
O(23) O 0.678(1) 0.7715(9) 0.1383(8) 0.090(4) Uani 1.00 d . . .
N(1) N 0.1204(5) 0.4026(4) 0.0728(3) 0.017(1) Uani 1.00 d . . .
N(2) N 0.2404(5) 0.4833(4) 0.4138(3) 0.019(1) Uani 1.00 d . . .
N(3) N -0.0320(6) 0.5128(5) 0.2605(4) 0.024(1) Uani 1.00 d . . .
N(4) N 0.3683(5) 0.3446(4) 0.2246(4) 0.023(1) Uani 1.00 d . . .
N(5) N 0.2543(6) 0.0303(5) 0.2893(4) 0.033(2) Uani 1.00 d . . .
C(1) C -0.2303(8) -0.0761(6) -0.0667(5) 0.039(2) Uani 1.00 d . . .
C(2) C -0.1539(6) 0.0335(5) 0.0080(4) 0.027(2) Uani 1.00 d . . .
C(3) C -0.0779(6) 0.1180(5) -0.0141(4) 0.025(1) Uani 1.00 d . . .
C(4) C 0.0031(6) 0.2219(5) 0.0450(4) 0.022(1) Uani 1.00 d . . .
C(5) C 0.0540(6) 0.3028(5) 0.0087(4) 0.021(1) Uani 1.00 d . . .
C(6) C 0.0278(7) 0.2795(6) -0.0832(4) 0.031(2) Uani 1.00 d . . .
C(7) C 0.0681(8) 0.3617(6) -0.1090(5) 0.035(2) Uani 1.00 d . . .
C(8) C 0.1367(7) 0.4636(5) -0.0435(4) 0.028(2) Uani 1.00 d . . .
C(9) C 0.1622(6) 0.4831(5) 0.0475(4) 0.021(1) Uani 1.00 d . . .
C(10) C 0.2408(6) 0.5894(5) 0.1246(4) 0.019(1) Uani 1.00 d . . .
C(11) C 0.2889(6) 0.6784(5) 0.1080(4) 0.025(2) Uani 1.00 d . . .
C(12) C 0.3847(7) 0.7816(5) 0.1718(5) 0.028(2) Uani 1.00 d . . .
C(13) C 0.4065(9) 0.8717(6) 0.1435(5) 0.041(2) Uani 1.00 d . . .
C(14) C 0.8254(8) 0.8366(7) 0.5225(5) 0.042(2) Uani 1.00 d . . .
C(15) C 0.6793(6) 0.7661(5) 0.4595(4) 0.026(2) Uani 1.00 d . . .
C(16) C 0.5912(6) 0.6924(6) 0.4855(4) 0.027(2) Uani 1.00 d . . .
C(17) C 0.4599(6) 0.6146(5) 0.4315(4) 0.019(1) Uani 1.00 d . . .
C(18) C 0.3635(6) 0.5619(5) 0.4740(4) 0.021(1) Uani 1.00 d . . .
C(19) C 0.3923(7) 0.5948(6) 0.5672(4) 0.029(2) Uani 1.00 d . . .
C(20) C 0.2904(7) 0.5458(6) 0.5996(5) 0.034(2) Uani 1.00 d . . .
C(21) C 0.1654(7) 0.4648(6) 0.5381(4) 0.030(2) Uani 1.00 d . . .
C(22) C 0.1437(6) 0.4362(5) 0.4463(4) 0.021(1) Uani 1.00 d . . .
C(23) C 0.0171(6) 0.3475(5) 0.3740(4) 0.021(1) Uani 1.00 d . . .
C(24) C -0.0888(6) 0.2841(6) 0.3950(4) 0.029(2) Uani 1.00 d . . .
C(25) C -0.2053(7) 0.1864(6) 0.3338(5) 0.033(2) Uani 1.00 d . . .
C(26) C -0.3221(9) 0.1396(8) 0.3670(6) 0.056(2) Uani 1.00 d . . .
C(27) C -0.3725(9) 0.193(1) 0.1230(9) 0.072(4) Uani 1.00 d . . .
C(28) C 0.4461(8) 0.8745(5) 0.4471(5) 0.035(2) Uani 1.00 d . . .
C(29) C 0.6429(7) 0.6000(6) 0.2353(6) 0.035(2) Uani 1.00 d . . .
C(30) C 0.071(1) 0.8119(9) 0.3796(8) 0.062(3) Uani 1.00 d . . .
C(31) C 0.557(2) 0.631(2) 0.0000(9) 0.106(6) Uani 1.00 d . . .
C(32) C 0.642(2) 0.740(1) 0.046(1) 0.038(4) Uani 0.50 d P . .
C(32') C 0.595(3) 0.694(2) 0.080(3) 0.11(1) Uani 0.50 d P . .
C(33) C 0.780(1) 0.8899(9) 0.184(1) 0.073(4) Uani 1.00 d . . .
C(34) C 0.817(1) 0.924(1) 0.282(1) 0.086(4) Uani 1.00 d . . .
H(1) H -0.2706 -0.1250 -0.0425 0.0469 Uiso 1.00 calc . . .
H(2) H -0.3022 -0.0786 -0.1110 0.0469 Uiso 1.00 calc . . .
H(3) H -0.1680 -0.0948 -0.0941 0.0469 Uiso 1.00 calc . . .
H(4) H -0.0846 0.0998 -0.0761 0.0299 Uiso 1.00 calc . . .
H(5) H -0.0176 0.2078 -0.1273 0.0369 Uiso 1.00 calc . . .
H(6) H 0.0480 0.3476 -0.1715 0.0431 Uiso 1.00 calc . . .
H(7) H 0.1665 0.5208 -0.0605 0.0338 Uiso 1.00 calc . . .
H(8) H 0.2540 0.6691 0.0475 0.0296 Uiso 1.00 calc . . .
H(9) H 0.3420 0.8460 0.0849 0.0492 Uiso 1.00 calc . . .
H(10) H 0.4984 0.9004 0.1417 0.0492 Uiso 1.00 calc . . .
H(11) H 0.3924 0.9253 0.1858 0.0492 Uiso 1.00 calc . . .
H(12) H 0.8487 0.9072 0.5291 0.0493 Uiso 1.00 calc . . .
H(13) H 0.8869 0.8129 0.4978 0.0493 Uiso 1.00 calc . . .
H(14) H 0.8331 0.8347 0.5799 0.0493 Uiso 1.00 calc . . .
H(15) H 0.6259 0.6974 0.5446 0.0318 Uiso 1.00 calc . . .
H(16) H 0.4801 0.6500 0.6081 0.0350 Uiso 1.00 calc . . .
H(17) H 0.3078 0.5682 0.6629 0.0410 Uiso 1.00 calc . . .
H(18) H 0.0949 0.4297 0.5585 0.0365 Uiso 1.00 calc . . .
H(19) H -0.0829 0.3086 0.4572 0.0343 Uiso 1.00 calc . . .
H(20) H -0.2931 0.1791 0.4316 0.0678 Uiso 1.00 calc . . .
H(21) H -0.3439 0.0684 0.3530 0.0678 Uiso 1.00 calc . . .
H(22) H -0.4013 0.1467 0.3399 0.0678 Uiso 1.00 calc . . .
H(23) H -0.1873 0.3038 0.1578 0.0303 Uiso 1.00 calc . . .
H(24) H -0.3784 0.1889 0.1787 0.0860 Uiso 1.00 calc . . .
H(25) H -0.4266 0.1245 0.0744 0.0860 Uiso 1.00 calc . . .
H(26) H -0.4061 0.2409 0.1143 0.0860 Uiso 1.00 calc . . .
H(27) H 0.0568 0.1037 0.2234 0.0303 Uiso 1.00 calc . . .
H(28) H 0.1447 0.1830 0.2746 0.0303 Uiso 1.00 calc . . .
H(29) H 0.2795 0.7519 0.3554 0.0303 Uiso 1.00 calc . . .
H(30) H 0.5013 0.9162 0.4139 0.0303 Uiso 1.00 calc . . .
H(31) H 0.5048 0.8888 0.5022 0.0303 Uiso 1.00 calc . . .
H(32) H 0.3946 0.9068 0.4744 0.0303 Uiso 1.00 calc . . .
H(33) H 0.5576 0.6644 0.1756 0.0303 Uiso 1.00 calc . . .
H(34) H 0.6003 0.5411 0.2480 0.0417 Uiso 1.00 calc . . .
H(35) H 0.7163 0.6559 0.2875 0.0417 Uiso 1.00 calc . . .
H(36) H 0.6787 0.5796 0.1871 0.0417 Uiso 1.00 calc . . .
H(37) H 0.1993 0.8449 0.3039 0.0303 Uiso 1.00 calc . . .
H(38) H 0.1123 0.8067 0.4328 0.0749 Uiso 1.00 calc . . .
H(39) H -0.0239 0.7607 0.3533 0.0749 Uiso 1.00 calc . . .
H(40) H 0.0751 0.8807 0.3959 0.0749 Uiso 1.00 calc . . .
H(41) H 0.5305 0.6051 -0.0639 0.1210 Uiso 1.00 calc . . .
H(42) H 0.4732 0.6083 0.0162 0.1210 Uiso 1.00 calc . . .
H(43) H 0.6073 0.5924 0.0172 0.1210 Uiso 1.00 calc . . .
H(44) H 0.5895 0.7687 0.0251 0.1340 Uiso 0.50 calc P . .
H(44') H 0.5666 0.6474 0.1150 0.0303 Uiso 0.50 calc P . .
H(45) H 0.7186 0.7457 0.0273 0.1340 Uiso 0.50 calc P . .
H(45') H 0.5089 0.7144 0.0799 0.0303 Uiso 0.50 calc P . .
H(46) H 0.7368 0.9302 0.1678 0.0901 Uiso 1.00 calc . . .
H(47) H 0.8602 0.9005 0.1674 0.0901 Uiso 1.00 calc . . .
H(48) H 0.7359 0.9154 0.2999 0.0996 Uiso 1.00 calc . . .
H(49) H 0.8550 0.8807 0.2988 0.0996 Uiso 1.00 calc . . .
H(50) H 0.8830 0.9954 0.3128 0.0996 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)
;
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)
;
Ho Ho -0.218 4.678
;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) Ho O(3) 123.6(1) . . . yes
O(2) Ho O(6) 151.1(1) . . . yes
O(2) Ho O(7) 64.0(1) . . . yes
O(2) Ho O(9) 76.4(1) . . . yes
O(2) Ho O(10) 121.8(1) . . . yes
O(2) Ho O(12) 74.8(1) . . . yes
O(2) Ho O(13) 77.7(1) . . . yes
O(2) Ho N(1) 61.5(1) . . . yes
O(2) Ho N(2) 118.9(1) . . . yes
O(3) Ho O(6) 65.4(1) . . . yes
O(3) Ho O(7) 151.1(1) . . . yes
O(3) Ho O(9) 82.2(1) . . . yes
O(3) Ho O(10) 77.3(1) . . . yes
O(3) Ho O(12) 129.9(1) . . . yes
O(3) Ho O(13) 84.0(1) . . . yes
O(3) Ho N(1) 62.2(1) . . . yes
O(3) Ho N(2) 117.3(2) . . . yes
O(6) Ho O(7) 123.4(1) . . . yes
O(6) Ho O(9) 132.0(1) . . . yes
O(6) Ho O(10) 86.3(1) . . . yes
O(6) Ho O(12) 79.6(1) . . . yes
O(6) Ho O(13) 76.2(1) . . . yes
O(6) Ho N(1) 118.2(1) . . . yes
O(6) Ho N(2) 62.3(1) . . . yes
O(7) Ho O(9) 72.5(1) . . . yes
O(7) Ho O(10) 76.1(1) . . . yes
O(7) Ho O(12) 78.3(1) . . . yes
O(7) Ho O(13) 124.1(2) . . . yes
O(7) Ho N(1) 118.3(1) . . . yes
O(7) Ho N(2) 61.2(1) . . . yes
O(9) Ho O(10) 51.2(1) . . . yes
O(9) Ho O(12) 145.7(1) . . . yes
O(9) Ho O(13) 136.7(2) . . . yes
O(9) Ho N(1) 68.9(1) . . . yes
O(9) Ho N(2) 109.5(1) . . . yes
O(10) Ho O(12) 136.8(1) . . . yes
O(10) Ho O(13) 158.5(2) . . . yes
O(10) Ho N(1) 110.9(1) . . . yes
O(10) Ho N(2) 67.5(2) . . . yes
O(12) Ho O(13) 52.4(1) . . . yes
O(12) Ho N(1) 111.8(1) . . . yes
O(12) Ho N(2) 69.8(1) . . . yes
O(13) Ho N(1) 68.3(1) . . . yes
O(13) Ho N(2) 113.3(2) . . . yes
N(1) Ho N(2) 178.3(1) . . . yes
O(1) Ni(1) O(2) 93.7(2) . . . yes
O(1) Ni(1) O(7) 172.6(2) . . . yes
O(1) Ni(1) O(8) 94.0(2) . . . yes
O(1) Ni(1) O(18) 90.7(2) . . . yes
O(1) Ni(1) O(19) 91.9(2) . . . yes
O(2) Ni(1) O(7) 79.7(2) . . . yes
O(2) Ni(1) O(8) 168.8(2) . . . yes
O(2) Ni(1) O(18) 83.4(2) . . . yes
O(2) Ni(1) O(19) 93.3(2) . . . yes
O(7) Ni(1) O(8) 93.0(2) . . . yes
O(7) Ni(1) O(18) 92.0(2) . . . yes
O(7) Ni(1) O(19) 85.1(2) . . . yes
O(8) Ni(1) O(18) 88.3(2) . . . yes
O(8) Ni(1) O(19) 94.6(2) . . . yes
O(18) Ni(1) O(19) 175.9(2) . . . yes
O(3) Ni(2) O(4) 92.0(2) . . . yes
O(3) Ni(2) O(5) 170.1(2) . . . yes
O(3) Ni(2) O(6) 80.5(2) . . . yes
O(3) Ni(2) O(20) 93.5(2) . . . yes
O(3) Ni(2) O(21) 87.9(2) . . . yes
O(4) Ni(2) O(5) 96.2(2) . . . yes
O(4) Ni(2) O(6) 169.0(2) . . . yes
O(4) Ni(2) O(20) 86.8(2) . . . yes
O(4) Ni(2) O(21) 90.3(2) . . . yes
O(5) Ni(2) O(6) 92.2(2) . . . yes
O(5) Ni(2) O(20) 92.6(2) . . . yes
O(5) Ni(2) O(21) 86.3(2) . . . yes
O(6) Ni(2) O(20) 85.7(2) . . . yes
O(6) Ni(2) O(21) 97.3(2) . . . yes
O(20) Ni(2) O(21) 176.8(2) . . . yes
Ni(1) O(1) C(2) 124.0(4) . . . yes
Ho O(2) Ni(1) 108.0(2) . . . yes
Ho O(2) C(4) 128.8(4) . . . yes
Ni(1) O(2) C(4) 119.2(4) . . . yes
Ho O(3) Ni(2) 107.1(2) . . . yes
Ho O(3) C(10) 128.5(4) . . . yes
Ni(2) O(3) C(10) 117.8(4) . . . yes
Ni(2) O(4) C(12) 122.6(4) . . . yes
Ni(2) O(5) C(15) 123.6(4) . . . yes
Ho O(6) Ni(2) 107.0(2) . . . yes
Ho O(6) C(17) 128.8(3) . . . yes
Ni(2) O(6) C(17) 116.3(4) . . . yes
Ho O(7) Ni(1) 108.3(2) . . . yes
Ho O(7) C(23) 127.9(4) . . . yes
Ni(1) O(7) C(23) 121.4(4) . . . yes
Ni(1) O(8) C(25) 124.5(4) . . . yes
Ho O(9) N(3) 97.0(3) . . . yes
Ho O(10) N(3) 95.6(4) . . . yes
Ho O(12) N(4) 94.8(3) . . . yes
Ho O(13) N(4) 96.9(3) . . . yes
Ni(1) O(18) C(27) 124.3(5) . . . yes
Ni(2) O(20) C(28) 116.2(4) . . . yes
Ni(2) O(21) C(29) 120.8(4) . . . yes
C(32) O(23) C(32') 49(1) . . . yes
C(32) O(23) C(33) 108(1) . . . yes
C(32') O(23) C(33) 156(2) . . . yes
Ho N(1) C(5) 120.9(4) . . . yes
Ho N(1) C(9) 119.9(4) . . . yes
C(5) N(1) C(9) 119.1(5) . . . yes
Ho N(2) C(18) 120.3(4) . . . yes
Ho N(2) C(22) 121.1(4) . . . yes
C(18) N(2) C(22) 118.1(5) . . . yes
O(9) N(3) O(10) 115.8(5) . . . yes
O(9) N(3) O(11) 120.3(6) . . . yes
O(10) N(3) O(11) 123.9(6) . . . yes
O(12) N(4) O(13) 115.9(5) . . . yes
O(12) N(4) O(14) 120.6(5) . . . yes
O(13) N(4) O(14) 123.5(5) . . . yes
O(15) N(5) O(16) 120.2(6) . . . yes
O(15) N(5) O(17) 119.8(6) . . . yes
O(16) N(5) O(17) 119.9(6) . . . yes
O(1) C(2) C(1) 117.4(6) . . . yes
O(1) C(2) C(3) 124.6(6) . . . yes
C(1) C(2) C(3) 117.9(6) . . . yes
C(2) C(3) C(4) 126.6(6) . . . yes
O(2) C(4) C(3) 126.0(5) . . . yes
O(2) C(4) C(5) 114.4(5) . . . yes
C(3) C(4) C(5) 119.5(5) . . . yes
N(1) C(5) C(4) 113.8(5) . . . yes
N(1) C(5) C(6) 121.9(6) . . . yes
C(4) C(5) C(6) 124.2(6) . . . yes
C(5) C(6) C(7) 118.9(6) . . . yes
C(6) C(7) C(8) 119.1(6) . . . yes
C(7) C(8) C(9) 119.9(6) . . . yes
N(1) C(9) C(8) 121.0(6) . . . yes
N(1) C(9) C(10) 114.1(5) . . . yes
C(8) C(9) C(10) 124.9(5) . . . yes
O(3) C(10) C(9) 115.1(5) . . . yes
O(3) C(10) C(11) 124.9(6) . . . yes
C(9) C(10) C(11) 119.9(5) . . . yes
C(10) C(11) C(12) 126.5(6) . . . yes
O(4) C(12) C(11) 125.3(6) . . . yes
O(4) C(12) C(13) 116.4(6) . . . yes
C(11) C(12) C(13) 118.2(6) . . . yes
O(5) C(15) C(14) 117.4(6) . . . yes
O(5) C(15) C(16) 125.0(5) . . . yes
C(14) C(15) C(16) 117.5(6) . . . yes
C(15) C(16) C(17) 124.9(6) . . . yes
O(6) C(17) C(16) 126.3(5) . . . yes
O(6) C(17) C(18) 114.3(5) . . . yes
C(16) C(17) C(18) 119.4(5) . . . yes
N(2) C(18) C(17) 114.0(5) . . . yes
N(2) C(18) C(19) 122.1(5) . . . yes
C(17) C(18) C(19) 123.8(5) . . . yes
C(18) C(19) C(20) 119.0(6) . . . yes
C(19) C(20) C(21) 118.9(6) . . . yes
C(20) C(21) C(22) 119.1(6) . . . yes
N(2) C(22) C(21) 122.9(5) . . . yes
N(2) C(22) C(23) 113.0(5) . . . yes
C(21) C(22) C(23) 124.0(5) . . . yes
O(7) C(23) C(22) 115.0(5) . . . yes
O(7) C(23) C(24) 124.0(5) . . . yes
C(22) C(23) C(24) 120.9(5) . . . yes
C(23) C(24) C(25) 127.3(6) . . . yes
O(8) C(25) C(24) 124.2(6) . . . yes
O(8) C(25) C(26) 116.9(6) . . . yes
C(24) C(25) C(26) 118.9(6) . . . yes
C(32) C(31) C(32') 47(1) . . . yes
O(23) C(32) C(31) 110(1) . . . yes
O(23) C(32) C(32') 54(1) . . . yes
C(31) C(32) C(32') 58(2) . . . yes
O(23) C(32') C(31) 147(3) . . . yes
O(23) C(32') C(32) 76(1) . . . yes
C(31) C(32') C(32) 73(2) . . . yes
O(23) C(33) C(34) 107.9(10) . . . 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
Ho O(2) 2.429(4) . . yes
Ho O(3) 2.408(4) . . yes
Ho O(6) 2.410(4) . . yes
Ho O(7) 2.427(4) . . yes
Ho O(9) 2.450(4) . . yes
Ho O(10) 2.497(5) . . yes
Ho O(12) 2.457(4) . . yes
Ho O(13) 2.415(4) . . yes
Ho N(1) 2.596(5) . . yes
Ho N(2) 2.579(5) . . yes
Ni(1) O(1) 1.985(4) . . yes
Ni(1) O(2) 2.010(4) . . yes
Ni(1) O(7) 2.004(4) . . yes
Ni(1) O(8) 1.997(4) . . yes
Ni(1) O(18) 2.137(5) . . yes
Ni(1) O(19) 2.075(5) . . yes
Ni(2) O(3) 2.014(4) . . yes
Ni(2) O(4) 2.025(4) . . yes
Ni(2) O(5) 2.000(4) . . yes
Ni(2) O(6) 2.015(4) . . yes
Ni(2) O(20) 2.076(5) . . yes
Ni(2) O(21) 2.073(5) . . yes
O(1) C(2) 1.251(8) . . yes
O(2) C(4) 1.298(7) . . yes
O(3) C(10) 1.297(7) . . yes
O(4) C(12) 1.250(8) . . yes
O(5) C(15) 1.256(8) . . yes
O(6) C(17) 1.292(7) . . yes
O(7) C(23) 1.300(7) . . yes
O(8) C(25) 1.259(8) . . yes
O(9) N(3) 1.279(7) . . yes
O(10) N(3) 1.247(7) . . yes
O(11) N(3) 1.222(7) . . yes
O(12) N(4) 1.271(7) . . yes
O(13) N(4) 1.268(7) . . yes
O(14) N(4) 1.207(7) . . yes
O(15) N(5) 1.235(8) . . yes
O(16) N(5) 1.256(8) . . yes
O(17) N(5) 1.250(9) . . yes
O(18) C(27) 1.439(9) . . yes
O(20) C(28) 1.426(8) . . yes
O(21) C(29) 1.410(8) . . yes
O(22) C(30) 1.42(1) . . yes
O(23) C(32) 1.37(2) . . yes
O(23) C(32') 1.14(3) . . yes
O(23) C(33) 1.54(2) . . yes
N(1) C(5) 1.341(7) . . yes
N(1) C(9) 1.350(7) . . yes
N(2) C(18) 1.350(8) . . yes
N(2) C(22) 1.347(7) . . yes
C(1) C(2) 1.498(9) . . yes
C(2) C(3) 1.442(9) . . yes
C(3) C(4) 1.368(8) . . yes
C(4) C(5) 1.495(8) . . yes
C(5) C(6) 1.393(8) . . yes
C(6) C(7) 1.379(10) . . yes
C(7) C(8) 1.368(9) . . yes
C(8) C(9) 1.391(8) . . yes
C(9) C(10) 1.485(8) . . yes
C(10) C(11) 1.380(8) . . yes
C(11) C(12) 1.410(9) . . yes
C(12) C(13) 1.514(10) . . yes
C(14) C(15) 1.499(9) . . yes
C(15) C(16) 1.422(9) . . yes
C(16) C(17) 1.376(8) . . yes
C(17) C(18) 1.501(8) . . yes
C(18) C(19) 1.392(8) . . yes
C(19) C(20) 1.395(9) . . yes
C(20) C(21) 1.378(10) . . yes
C(21) C(22) 1.386(8) . . yes
C(22) C(23) 1.477(8) . . yes
C(23) C(24) 1.390(8) . . yes
C(24) C(25) 1.428(10) . . yes
C(25) C(26) 1.508(9) . . yes
C(31) C(32) 1.40(2) . . yes
C(31) C(32') 1.24(4) . . yes
C(32) C(32') 1.08(4) . . yes
C(33) C(34) 1.46(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
Ho N(1) 2.596(5) . . ?
Ho N(2) 2.579(5) . . ?
O(1) C(33) 3.21(1) . 1_445 ?
O(4) O(23) 3.327(10) . . ?
O(4) C(34) 3.52(1) . . ?
O(4) C(32') 3.59(4) . . ?
O(4) O(17) 3.592(9) . 1_565 ?
O(5) C(34) 3.49(1) . . ?
O(8) C(33) 3.42(1) . 1_445 ?
O(8) C(34) 3.45(2) . 1_445 ?
O(9) C(8) 3.324(8) . 2_565 ?
O(10) O(22) 3.361(8) . . ?
O(11) C(29) 2.988(8) . 1_455 ?
O(11) C(20) 3.284(8) . 2_566 ?
O(11) C(21) 3.289(8) . 2_566 ?
O(11) C(7) 3.519(9) . 2_565 ?
O(11) C(30) 3.57(1) . . ?
O(12) C(19) 3.397(8) . 2_666 ?
O(12) O(15) 3.452(7) . . ?
O(13) C(31) 3.26(1) . 2_665 ?
O(14) C(1) 3.177(9) . 2_555 ?
O(14) C(20) 3.214(8) . 2_666 ?
O(14) C(19) 3.226(8) . 2_666 ?
O(14) C(27) 3.26(1) . 1_655 ?
O(14) O(15) 3.391(8) . . ?
O(15) O(19) 3.026(8) . . ?
O(15) C(16) 3.439(9) . 2_666 ?
O(15) C(1) 3.56(1) . 2_555 ?
O(16) O(19) 2.774(7) . . ?
O(16) C(33) 3.36(1) . 1_445 ?
O(16) C(34) 3.40(1) . 1_445 ?
O(16) C(3) 3.462(8) . 2_555 ?
O(16) O(22) 3.469(8) . 1_545 ?
O(16) C(6) 3.500(9) . 2_555 ?
O(17) O(22) 2.740(9) . 1_545 ?
O(17) C(28) 3.44(1) . 1_545 ?
O(17) C(30) 3.44(1) . 1_545 ?
O(17) C(13) 3.46(1) . 1_545 ?
O(19) N(5) 3.272(8) . . ?
O(20) O(22) 2.717(8) . . ?
O(20) C(30) 3.48(1) . . ?
O(21) C(32') 2.62(4) . . ?
O(21) O(23) 2.778(9) . . ?
O(21) C(31) 3.46(1) . . ?
O(22) C(28) 3.162(9) . . ?
O(22) C(7) 3.270(9) . 2_565 ?
O(22) N(5) 3.522(9) . 1_565 ?
O(22) C(6) 3.585(9) . 2_565 ?
O(23) C(12) 3.37(1) . . ?
O(23) C(29) 3.38(1) . . ?
N(4) C(1) 3.548(9) . 2_555 ?
N(4) C(19) 3.549(8) . 2_666 ?
N(5) C(14) 3.52(1) . 2_666 ?
C(8) C(9) 3.594(9) . 2_565 ?
C(11) C(32') 3.38(4) . . ?
C(12) C(32') 3.35(4) . . ?
C(28) C(28) 3.21(1) . 2_676 ?
C(29) C(32') 3.33(4) . . ?
