#------------------------------------------------------------------------------
#$Date: 2021-04-16 11:46:56 +0300 (Fri, 16 Apr 2021) $
#$Revision: 264242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/06/4340638.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_4340638
loop_
_publ_author_name
'Goura, Joydeb'
'Guillaume, Rogez'
'Rivière, Eric'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 Hexanuclear, Heterometallic, Ni3Ln3 Complexes Possessing O-Capped Homo-
 and Heterometallic Structural Subunits: SMM Behavior of the Dysprosium
 Analogue.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7815
_journal_paper_doi               10.1021/ic403090z
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C81 H120 Cl Ho3 N6 Ni3 O30.5'
_chemical_formula_sum            'C81 H120 Cl Ho3 N6 Ni3 O30.5'
_chemical_formula_weight         2372.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                120.000(5)
_cell_formula_units_Z            4
_cell_length_a                   25.066(5)
_cell_length_b                   25.066(5)
_cell_length_c                   22.972(5)
_cell_measurement_reflns_used    8387
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.63
_cell_measurement_theta_min      2.41
_cell_volume                     12500(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            63190
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    2.400
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.527523
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4776
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         2.720
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7347
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1025P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1478
_reflns_number_gt                5935
_reflns_number_total             7347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic403090z_si_001.cif
_cod_data_source_block           Compound_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

2021-04-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C162 H240 Cl2 Ho6 N12 Ni6 O61'
_cod_original_formula_weight         4744.28
_cod_original_formula_moiety         'C162 H240 Cl2 Ho6 N12 Ni6 O61'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      P-3c1
_cod_database_code               4340638
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
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
Ho1 Ho 0.653885(12) 0.240196(12) 0.426256(11) 0.02570(13) Uani 1 1 d .
Ni1 Ni 0.50105(3) 0.19251(3) 0.44945(3) 0.0265(2) Uani 1 1 d .
Cl1 Cl 0.6667 0.3333 0.62053(11) 0.0427(7) Uani 1 3 d S
O6 O 0.6667 0.3333 0.3838(3) 0.0260(14) Uani 1 3 d S
O5 O 0.58909(17) 0.26274(17) 0.47588(17) 0.0256(9) Uani 1 1 d D
O2 O 0.65997(17) 0.22665(18) 0.31389(17) 0.0287(9) Uani 1 1 d .
O3 O 0.63027(17) 0.12779(17) 0.40191(17) 0.0301(9) Uani 1 1 d .
O10 O 0.6667 0.3333 0.6820(3) 0.047(2) Uani 1 3 d S
O8 O 0.52540(19) 0.32725(19) 0.50614(18) 0.0337(9) Uani 1 1 d .
O9 O 0.6153(2) 0.2766(2) 0.6001(2) 0.0500(12) Uani 1 1 d .
O1 O 0.74298(17) 0.25671(17) 0.39031(15) 0.0263(8) Uani 1 1 d .
O4 O 0.55577(17) 0.17024(17) 0.40008(16) 0.0278(9) Uani 1 1 d .
N2 N 0.4759(3) 0.1186(3) 0.5109(3) 0.0520(9) Uani 1 1 d .
O7 O 0.45813(18) 0.22619(19) 0.50482(16) 0.0323(9) Uani 1 1 d .
C11 C 0.5737(3) 0.0895(3) 0.3761(2) 0.0281(13) Uani 1 1 d .
C19 C 0.3850(3) 0.0781(3) 0.4457(3) 0.0520(9) Uani 1 1 d .
H19A H 0.3610 0.0896 0.4705 0.062 Uiso 1 1 calc R
H19B H 0.3564 0.0413 0.4244 0.062 Uiso 1 1 calc R
C23 C 0.4786(3) 0.2791(3) 0.5258(3) 0.0362(15) Uani 1 1 d .
C16 C 0.5345(3) 0.1142(3) 0.3761(2) 0.0285(13) Uani 1 1 d .
C24 C 0.4464(3) 0.2863(3) 0.5791(3) 0.0441(17) Uani 1 1 d .
C20 C 0.4248(3) 0.0637(3) 0.4827(3) 0.0520(9) Uani 1 1 d .
H20A H 0.3997 0.0347 0.5126 0.062 Uiso 1 1 calc R
H20B H 0.4420 0.0440 0.4589 0.062 Uiso 1 1 calc R
C2 C 0.7912(3) 0.2070(3) 0.3406(3) 0.0319(13) Uani 1 1 d .
C6 C 0.7017(3) 0.2068(3) 0.3018(2) 0.0314(13) Uani 1 1 d .
C1 C 0.8407(3) 0.2258(3) 0.3879(3) 0.0356(14) Uani 1 1 d .
H1A H 0.8218 0.2014 0.4225 0.043 Uiso 1 1 calc R
H1B H 0.8717 0.2163 0.3744 0.043 Uiso 1 1 calc R
N1 N 0.4208(2) 0.1289(2) 0.4035(2) 0.0307(11) Uani 1 1 d .
C3 C 0.7885(3) 0.1709(3) 0.2939(3) 0.0391(15) Uani 1 1 d .
H3 H 0.8181 0.1590 0.2909 0.047 Uiso 1 1 calc R
C4 C 0.7439(3) 0.1521(3) 0.2516(3) 0.0415(16) Uani 1 1 d .
C13 C 0.4958(3) -0.0037(3) 0.3312(3) 0.0332(14) Uani 1 1 d .
C15 C 0.4756(3) 0.0792(3) 0.3530(2) 0.0322(14) Uani 1 1 d .
C17 C 0.4740(3) -0.0670(3) 0.3064(3) 0.0427(16) Uani 1 1 d .
H17A H 0.5050 -0.0657 0.2811 0.064 Uiso 1 1 calc R
H17B H 0.4367 -0.0800 0.2848 0.064 Uiso 1 1 calc R
H17C H 0.4663 -0.0955 0.3375 0.064 Uiso 1 1 calc R
C10 C 0.6700(3) 0.1017(3) 0.4097(3) 0.0344(14) Uani 1 1 d .
H10A H 0.6493 0.0652 0.4331 0.052 Uiso 1 1 calc R
H10B H 0.7073 0.1312 0.4288 0.052 Uiso 1 1 calc R
H10C H 0.6797 0.0915 0.3724 0.052 Uiso 1 1 calc R
C14 C 0.4575(3) 0.0208(3) 0.3308(3) 0.0371(15) Uani 1 1 d .
H14 H 0.4182 -0.0024 0.3151 0.044 Uiso 1 1 calc R
C7 C 0.7470(3) 0.2246(3) 0.3457(2) 0.0301(13) Uani 1 1 d .
C9 C 0.6128(3) 0.2141(3) 0.2710(3) 0.0352(15) Uani 1 1 d .
H9A H 0.6318 0.2348 0.2353 0.053 Uiso 1 1 calc R
H9B H 0.5863 0.2286 0.2851 0.053 Uiso 1 1 calc R
H9C H 0.5891 0.1705 0.2642 0.053 Uiso 1 1 calc R
C5 C 0.6999(3) 0.1708(3) 0.2549(3) 0.0375(15) Uani 1 1 d .
H5 H 0.6699 0.1593 0.2262 0.045 Uiso 1 1 calc R
C18 C 0.4342(3) 0.1059(3) 0.3486(2) 0.0332(14) Uani 1 1 d .
H18A H 0.4525 0.1399 0.3212 0.040 Uiso 1 1 calc R
H18B H 0.3954 0.0748 0.3322 0.040 Uiso 1 1 calc R
C12 C 0.5544(3) 0.0308(3) 0.3542(2) 0.0312(13) Uani 1 1 d .
H12 H 0.5808 0.0149 0.3551 0.037 Uiso 1 1 calc R
C8 C 0.7390(4) 0.1095(4) 0.2021(3) 0.060(2) Uani 1 1 d .
H8A H 0.7743 0.1040 0.2027 0.091 Uiso 1 1 calc R
H8B H 0.7375 0.1274 0.1656 0.091 Uiso 1 1 calc R
H8C H 0.7022 0.0703 0.2068 0.091 Uiso 1 1 calc R
C21 C 0.4644(7) 0.1307(5) 0.5683(3) 0.111(5) Uani 1 1 d .
H21A H 0.4329 0.1419 0.5676 0.166 Uiso 1 1 calc R
H21B H 0.5015 0.1639 0.5845 0.166 Uiso 1 1 calc R
H21C H 0.4509 0.0945 0.5917 0.166 Uiso 1 1 calc R
C25 C 0.4863(5) 0.2958(5) 0.6318(3) 0.084(3) Uani 1 1 d .
H25A H 0.4969 0.2640 0.6333 0.126 Uiso 1 1 calc R
H25B H 0.4641 0.2943 0.6664 0.126 Uiso 1 1 calc R
H25C H 0.5232 0.3352 0.6292 0.126 Uiso 1 1 calc R
C22 C 0.5246(3) 0.1036(4) 0.5219(3) 0.0520(9) Uani 1 1 d .
H22A H 0.5097 0.0695 0.5485 0.078 Uiso 1 1 calc R
H22B H 0.5598 0.1387 0.5386 0.078 Uiso 1 1 calc R
H22C H 0.5363 0.0927 0.4860 0.078 Uiso 1 1 calc R
C26 C 0.4385(4) 0.3430(4) 0.5713(3) 0.071(3) Uani 1 1 d .
H26A H 0.4782 0.3796 0.5699 0.107 Uiso 1 1 calc R
H26B H 0.4154 0.3456 0.6035 0.107 Uiso 1 1 calc R
H26C H 0.4168 0.3391 0.5357 0.107 Uiso 1 1 calc R
C27 C 0.3811(5) 0.2297(5) 0.5855(5) 0.112(4) Uani 1 1 d .
H27A H 0.3532 0.2342 0.5600 0.167 Uiso 1 1 calc R
H27B H 0.3674 0.2267 0.6250 0.167 Uiso 1 1 calc R
H27C H 0.3821 0.1930 0.5754 0.167 Uiso 1 1 calc R
O11 O 0.7205(6) 0.0000 0.7500 0.177(5) Uani 1 2 d SU
O12 O 0.0682(3) 0.0706(3) 0.5383(3) 0.094(2) Uani 1 1 d .
H96 H 0.595(3) 0.270(3) 0.5129(11) 0.06(2) Uiso 1 1 d 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'
Cl Cl 0.1484 0.1585 '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'
Ho Ho -0.2175 4.6783 '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 Ho1 O4 130.19(13) . .
O1 Ho1 O5 156.62(14) . .
O4 Ho1 O5 72.12(13) . .
O1 Ho1 O8 87.92(14) . 2_655
O4 Ho1 O8 104.52(14) . 2_655
O5 Ho1 O8 92.89(14) . 2_655
O1 Ho1 O6 92.01(12) . .
O4 Ho1 O6 102.11(11) . .
O5 Ho1 O6 74.11(14) . .
O8 Ho1 O6 144.98(16) 2_655 .
O1 Ho1 O5 70.61(13) . 2_655
O4 Ho1 O5 159.09(13) . 2_655
O5 Ho1 O5 86.98(19) . 2_655
O8 Ho1 O5 75.31(14) 2_655 2_655
O6 Ho1 O5 71.71(14) . 2_655
O1 Ho1 O2 62.51(12) . .
O4 Ho1 O2 75.52(12) . .
O5 Ho1 O2 128.42(13) . .
O8 Ho1 O2 133.99(14) 2_655 .
O6 Ho1 O2 74.79(16) . .
O5 Ho1 O2 120.10(13) 2_655 .
O1 Ho1 O3 77.71(13) . .
O4 Ho1 O3 62.67(12) . .
O5 Ho1 O3 124.46(13) . .
O8 Ho1 O3 70.37(13) 2_655 .
O6 Ho1 O3 143.54(16) . .
O5 Ho1 O3 133.55(12) 2_655 .
O2 Ho1 O3 69.41(12) . .
O1 Ho1 Ni1 34.83(9) . 2_655
O4 Ho1 Ni1 161.83(9) . 2_655
O5 Ho1 Ni1 124.64(10) . 2_655
O8 Ho1 Ni1 70.17(11) 2_655 2_655
O6 Ho1 Ni1 90.39(3) . 2_655
O5 Ho1 Ni1 38.28(9) 2_655 2_655
O2 Ho1 Ni1 95.49(8) . 2_655
O3 Ho1 Ni1 99.51(8) . 2_655
O1 Ho1 Ni1 165.07(9) . .
O4 Ho1 Ni1 35.43(9) . .
O5 Ho1 Ni1 36.73(10) . .
O8 Ho1 Ni1 99.63(11) 2_655 .
O6 Ho1 Ni1 89.12(3) . .
O5 Ho1 Ni1 123.66(9) 2_655 .
O2 Ho1 Ni1 103.58(8) . .
O3 Ho1 Ni1 92.62(8) . .
Ni1 Ho1 Ni1 160.08(3) 2_655 .
O1 Ho1 Ho1 129.00(10) . 3_665
O4 Ho1 Ho1 81.41(9) . 3_665
O5 Ho1 Ho1 37.13(10) . 3_665
O8 Ho1 Ho1 126.25(11) 2_655 3_665
O6 Ho1 Ho1 37.68(8) . 3_665
O5 Ho1 Ho1 82.16(9) 2_655 3_665
O2 Ho1 Ho1 99.56(9) . 3_665
O3 Ho1 Ho1 143.91(8) . 3_665
Ni1 Ho1 Ho1 116.011(14) 2_655 3_665
Ni1 Ho1 Ho1 55.511(14) . 3_665
O1 Ho1 Ho1 73.98(10) . 2_655
O4 Ho1 Ho1 138.63(9) . 2_655
O5 Ho1 Ho1 83.84(10) . 2_655
O8 Ho1 Ho1 109.96(10) 2_655 2_655
O6 Ho1 Ho1 37.68(8) . 2_655
O5 Ho1 Ho1 34.70(9) 2_655 2_655
O2 Ho1 Ho1 95.50(9) . 2_655
O3 Ho1 Ho1 151.63(8) . 2_655
Ni1 Ho1 Ho1 56.839(14) 2_655 2_655
Ni1 Ho1 Ho1 114.705(14) . 2_655
Ho1 Ho1 Ho1 60.000(1) 3_665 2_655
O1 Ni1 O4 89.25(15) 3_665 .
O1 Ni1 O7 89.58(15) 3_665 .
O4 Ni1 O7 171.17(16) . .
O1 Ni1 O5 81.06(15) 3_665 .
O4 Ni1 O5 79.87(15) . .
O7 Ni1 O5 91.30(16) . .
O1 Ni1 N1 88.73(16) 3_665 .
O4 Ni1 N1 91.84(17) . .
O7 Ni1 N1 96.89(17) . .
O5 Ni1 N1 166.88(17) . .
O1 Ni1 N2 173.21(19) 3_665 .
O4 Ni1 N2 94.3(2) . .
O7 Ni1 N2 87.7(2) . .
O5 Ni1 N2 105.2(2) . .
N1 Ni1 N2 85.4(2) . .
O1 Ni1 Ho1 39.01(10) 3_665 3_665
O4 Ni1 Ho1 95.41(10) . 3_665
O7 Ni1 Ho1 78.27(11) . 3_665
O5 Ni1 Ho1 45.08(10) . 3_665
N1 Ni1 Ho1 126.85(12) . 3_665
N2 Ni1 Ho1 145.82(17) . 3_665
O1 Ni1 Ho1 85.13(11) 3_665 .
O4 Ni1 Ho1 39.78(10) . .
O7 Ni1 Ho1 131.39(11) . .
O5 Ni1 Ho1 40.14(11) . .
N1 Ni1 Ho1 131.14(14) . .
N2 Ni1 Ho1 101.31(16) . .
Ho1 Ni1 Ho1 67.649(16) 3_665 .
O10 Cl1 O9 109.0(2) . 2_655
O10 Cl1 O9 109.0(2) . .
O9 Cl1 O9 109.9(2) 2_655 .
O10 Cl1 O9 109.0(2) . 3_665
O9 Cl1 O9 109.9(2) 2_655 3_665
O9 Cl1 O9 109.9(2) . 3_665
Ho1 O6 Ho1 104.63(16) 3_665 .
Ho1 O6 Ho1 104.63(16) 3_665 2_655
Ho1 O6 Ho1 104.63(16) . 2_655
Ni1 O5 Ho1 103.14(16) . .
Ni1 O5 Ho1 96.65(14) . 3_665
Ho1 O5 Ho1 108.17(16) . 3_665
C6 O2 C9 117.6(4) . .
C6 O2 Ho1 110.3(3) . .
C9 O2 Ho1 127.3(3) . .
C11 O3 C10 115.9(4) . .
C11 O3 Ho1 115.8(3) . .
C10 O3 Ho1 128.2(3) . .
C23 O8 Ho1 133.4(4) . 3_665
C7 O1 Ni1 128.8(3) . 2_655
C7 O1 Ho1 123.1(3) . .
Ni1 O1 Ho1 106.16(15) 2_655 .
C16 O4 Ni1 122.5(3) . .
C16 O4 Ho1 128.6(3) . .
Ni1 O4 Ho1 104.80(16) . .
C21 N2 C22 100.3(7) . .
C21 N2 C20 115.6(7) . .
C22 N2 C20 106.3(6) . .
C21 N2 Ni1 115.4(5) . .
C22 N2 Ni1 114.2(4) . .
C20 N2 Ni1 104.9(4) . .
C23 O7 Ni1 129.7(4) . .
O3 C11 C12 125.4(5) . .
O3 C11 C16 113.3(5) . .
C12 C11 C16 121.2(5) . .
C20 C19 N1 112.8(6) . .
O7 C23 O8 124.1(6) . .
O7 C23 C24 118.2(6) . .
O8 C23 C24 117.7(6) . .
O4 C16 C15 123.9(5) . .
O4 C16 C11 117.6(5) . .
C15 C16 C11 118.5(5) . .
C25 C24 C23 108.3(6) . .
C25 C24 C26 109.1(7) . .
C23 C24 C26 109.6(6) . .
C25 C24 C27 112.5(8) . .
C23 C24 C27 110.3(6) . .
C26 C24 C27 107.0(7) . .
N2 C20 C19 113.5(6) . .
C3 C2 C7 119.2(6) . .
C3 C2 C1 121.2(5) . .
C7 C2 C1 119.6(5) . .
C5 C6 O2 126.8(5) . .
C5 C6 C7 121.1(6) . .
O2 C6 C7 112.0(5) . .
N1 C1 C2 113.6(5) 2_655 .
C1 N1 C19 109.7(5) 3_665 .
C1 N1 C18 107.7(4) 3_665 .
C19 N1 C18 112.1(5) . .
C1 N1 Ni1 108.8(4) 3_665 .
C19 N1 Ni1 105.0(4) . .
C18 N1 Ni1 113.4(3) . .
C4 C3 C2 122.5(6) . .
C3 C4 C5 119.3(6) . .
C3 C4 C8 122.3(6) . .
C5 C4 C8 118.3(6) . .
C14 C13 C12 118.9(6) . .
C14 C13 C17 120.0(6) . .
C12 C13 C17 121.1(6) . .
C16 C15 C14 119.3(6) . .
C16 C15 C18 119.8(5) . .
C14 C15 C18 120.7(5) . .
C13 C14 C15 122.1(6) . .
O1 C7 C2 124.7(5) . .
O1 C7 C6 116.4(5) . .
C2 C7 C6 118.9(5) . .
C6 C5 C4 118.9(6) . .
N1 C18 C15 117.2(5) . .
C13 C12 C11 119.9(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O1 2.217(4) .
Ho1 O4 2.274(4) .
Ho1 O5 2.275(4) .
Ho1 O8 2.280(4) 2_655
Ho1 O6 2.399(3) .
Ho1 O5 2.412(4) 2_655
Ho1 O2 2.618(4) .
Ho1 O3 2.633(4) .
Ho1 Ni1 3.3834(10) 2_655
Ho1 Ni1 3.4365(10) .
Ho1 Ho1 3.7966(9) 3_665
Ho1 Ho1 3.7967(9) 2_655
Ni1 O1 2.012(4) 3_665
Ni1 O4 2.060(4) .
Ni1 O7 2.097(4) .
Ni1 O5 2.110(4) .
Ni1 N1 2.120(5) .
Ni1 N2 2.157(6) .
Ni1 Ho1 3.3835(10) 3_665
Cl1 O10 1.412(7) .
Cl1 O9 1.438(5) 2_655
Cl1 O9 1.438(5) .
Cl1 O9 1.438(5) 3_665
O6 Ho1 2.399(3) 3_665
O6 Ho1 2.399(3) 2_655
O5 Ho1 2.412(4) 3_665
O2 C6 1.392(7) .
O2 C9 1.447(7) .
O3 C11 1.388(7) .
O3 C10 1.450(7) .
O8 C23 1.273(8) .
O8 Ho1 2.280(4) 3_665
O1 C7 1.338(6) .
O1 Ni1 2.012(4) 2_655
O4 C16 1.346(7) .
N2 C21 1.415(9) .
N2 C22 1.469(9) .
N2 C20 1.480(9) .
O7 C23 1.256(7) .
C11 C12 1.393(8) .
C11 C16 1.398(8) .
C19 C20 1.487(10) .
C19 N1 1.491(8) .
C23 C24 1.525(8) .
C16 C15 1.390(8) .
C24 C25 1.512(11) .
C24 C26 1.540(10) .
C24 C27 1.547(12) .
C2 C3 1.383(8) .
C2 C7 1.386(8) .
C2 C1 1.535(8) .
C6 C5 1.392(8) .
C6 C7 1.415(8) .
C1 N1 1.482(8) 2_655
N1 C1 1.482(8) 3_665
N1 C18 1.493(7) .
C3 C4 1.374(9) .
C4 C5 1.400(9) .
C4 C8 1.522(9) .
C13 C14 1.375(9) .
C13 C12 1.382(8) .
C13 C17 1.507(8) .
C15 C14 1.395(9) .
C15 C18 1.495(9) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.014 3819 2154 ' '
