#------------------------------------------------------------------------------
#$Date: 2021-10-06 18:39:32 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269720 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/78/7707895.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_7707895
loop_
_publ_author_name
'Bhanja, Avik'
'Herchel, Radovan'
'Moreno-Pineda, Eufemio'
'Khara, Anjan'
'Wernsdorfer, Wolfgang'
'Ray, Debashis'
_publ_section_title
;
 Synthesis, characterization, magnetism and theoretical analysis of
 hetero-metallic [Ni₂Ln₂] partial di-cubane
 assemblies.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12517
_journal_page_last               12527
_journal_paper_doi               10.1039/d1dt00510c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C64 H68 Ho2 N2 Ni2 O20, 2(CH3OH)'
_chemical_formula_sum            'C66 H76 Ho2 N2 Ni2 O22'
_chemical_formula_weight         1696.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-02-11 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                101.34(3)
_cell_angle_beta                 103.396(12)
_cell_angle_gamma                90.601(11)
_cell_formula_units_Z            1
_cell_length_a                   11.072(9)
_cell_length_b                   11.326(10)
_cell_length_c                   13.677(11)
_cell_measurement_reflns_used    6068
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.408
_cell_measurement_theta_min      1.564
_cell_volume                     1633(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       SMART
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART APEX-II'
_diffrn_measurement_method       'CCD area detector,ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20893
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.408
_diffrn_reflns_theta_min         1.564
_exptl_absorpt_coefficient_mu    3.043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   .694
_exptl_transmission_factor_min   .584
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         6480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0352P)²+2.6939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0724
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6068
_reflns_number_total             6480
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00510c2.cif
_cod_data_source_block           Complex4
_cod_depositor_comments
'Adding full bibliography for 7707892--7707895.cif.'
_cod_database_code               7707895
_shelx_shelxl_version_number     2014/7
_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.
;
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.68392(2) 0.44883(2) 0.68298(2) 0.01261(6) Uani 1 1 d . . . . .
Ni1 Ni 0.51064(4) 0.36883(3) 0.44324(3) 0.01133(10) Uani 1 1 d . . . . .
O3 O 0.4690(2) 0.4224(2) 0.30517(18) 0.0149(5) Uani 1 1 d . . . . .
O2 O 0.5303(2) 0.3207(2) 0.57825(17) 0.0138(5) Uani 1 1 d . . . . .
O8 O 0.3728(2) 0.48045(19) 0.46859(17) 0.0123(5) Uani 1 1 d . . . . .
O4 O 0.6627(2) 0.2826(2) 0.41597(18) 0.0155(5) Uani 1 1 d . . . . .
O6 O 0.7391(2) 0.5411(2) 0.85574(18) 0.0182(5) Uani 1 1 d . . . . .
O5 O 0.7872(2) 0.3301(2) 0.57335(18) 0.0177(5) Uani 1 1 d . . . . .
O1 O 0.5442(2) 0.3304(2) 0.76723(19) 0.0204(5) Uani 1 1 d . . . . .
O10 O 0.8722(2) 0.5673(2) 0.71422(19) 0.0213(5) Uani 1 1 d . . . . .
H10 H 0.8847 0.6296 0.7717 0.026 Uiso 1 1 calc R U . . .
O7 O 0.8414(3) 0.4261(2) 0.9561(2) 0.0303(6) Uani 1 1 d . . . . .
O9 O 0.8032(3) 0.3121(2) 0.7696(2) 0.0264(6) Uani 1 1 d . . . . .
H9 H 0.8469 0.3493 0.8353 0.032 Uiso 1 1 calc R U . . .
N1 N 0.4065(3) 0.2120(2) 0.3728(2) 0.0145(6) Uani 1 1 d . . . . .
O11 O 1.0081(3) 0.6724(3) 0.9013(2) 0.0324(7) Uani 1 1 d . . . . .
H11A H 1.0577 0.6345 0.9357 0.049 Uiso 1 1 calc R U . . .
C6 C 0.4138(3) 0.1297(3) 0.5248(3) 0.0144(7) Uani 1 1 d . . . . .
C8 C 0.3877(3) 0.1266(3) 0.4164(3) 0.0166(7) Uani 1 1 d . . . . .
H8 H 0.3533 0.0541 0.3734 0.020 Uiso 1 1 calc R U . . .
C16 C 0.7623(3) 0.2814(3) 0.4799(3) 0.0145(7) Uani 1 1 d . . . . .
C7 C 0.4791(3) 0.2273(3) 0.5993(3) 0.0143(7) Uani 1 1 d . . . . .
C4 C 0.3923(3) 0.0274(3) 0.6589(3) 0.0197(7) Uani 1 1 d . . . . .
H4 H 0.3665 -0.0410 0.6785 0.024 Uiso 1 1 calc R U . . .
C17 C 0.8638(3) 0.2160(3) 0.4397(3) 0.0160(7) Uani 1 1 d . . . . .
C14 C 0.5958(4) 0.3783(3) 0.1858(3) 0.0214(8) Uani 1 1 d . . . . .
H14 H 0.6268 0.4582 0.2015 0.026 Uiso 1 1 calc R U . . .
C2 C 0.4901(3) 0.2252(3) 0.7031(3) 0.0172(7) Uani 1 1 d . . . . .
C18 C 0.8503(4) 0.1760(3) 0.3361(3) 0.0226(8) Uani 1 1 d . . . . .
H18 H 0.7783 0.1898 0.2900 0.027 Uiso 1 1 calc R U . . .
C9 C 0.3641(3) 0.1903(3) 0.2601(3) 0.0203(7) Uani 1 1 d . . . . .
H9A H 0.2914 0.2359 0.2421 0.024 Uiso 1 1 calc R U . . .
H9B H 0.3392 0.1055 0.2341 0.024 Uiso 1 1 calc R U . . .
C32 C 0.2890(3) 0.4372(3) 0.5208(3) 0.0213(8) Uani 1 1 d . . . . .
H32A H 0.2551 0.3581 0.4847 0.032 Uiso 1 1 calc R U . . .
H32B H 0.2228 0.4909 0.5235 0.032 Uiso 1 1 calc R U . . .
H32C H 0.3329 0.4337 0.5894 0.032 Uiso 1 1 calc R U . . .
C10 C 0.4603(3) 0.2246(3) 0.2089(3) 0.0170(7) Uani 1 1 d . . . . .
C23 C 0.7932(4) 0.5228(3) 0.9419(3) 0.0231(8) Uani 1 1 d . . . . .
C24 C 0.7982(3) 0.6201(3) 1.0342(3) 0.0226(8) Uani 1 1 d . . . . .
C5 C 0.3730(3) 0.0306(3) 0.5579(3) 0.0185(7) Uani 1 1 d . . . . .
H5 H 0.3313 -0.0351 0.5093 0.022 Uiso 1 1 calc R U . . .
C12 C 0.5923(4) 0.1761(4) 0.0912(3) 0.0276(9) Uani 1 1 d . . . . .
H12 H 0.6214 0.1194 0.0444 0.033 Uiso 1 1 calc R U . . .
C3 C 0.4508(3) 0.1261(3) 0.7332(3) 0.0206(8) Uani 1 1 d . . . . .
H3 H 0.4630 0.1248 0.8026 0.025 Uiso 1 1 calc R U . . .
C15 C 0.5074(3) 0.3444(3) 0.2337(3) 0.0168(7) Uani 1 1 d . . . . .
C13 C 0.6383(4) 0.2954(4) 0.1152(3) 0.0253(8) Uani 1 1 d . . . . .
H13 H 0.6977 0.3193 0.0838 0.030 Uiso 1 1 calc R U . . .
C11 C 0.5028(4) 0.1427(3) 0.1376(3) 0.0244(8) Uani 1 1 d . . . . .
H11 H 0.4705 0.0632 0.1203 0.029 Uiso 1 1 calc R U . . .
C20 C 1.0501(4) 0.0955(4) 0.3674(4) 0.0347(10) Uani 1 1 d . . . . .
H20 H 1.1133 0.0554 0.3428 0.042 Uiso 1 1 calc R U . . .
C22 C 0.9706(4) 0.1951(3) 0.5080(3) 0.0262(8) Uani 1 1 d . . . . .
H22 H 0.9795 0.2215 0.5782 0.031 Uiso 1 1 calc R U . . .
C26 C 0.7679(4) 0.8238(4) 1.1077(3) 0.0322(9) Uani 1 1 d . . . . .
H26 H 0.7440 0.9003 1.0990 0.039 Uiso 1 1 calc R U . . .
C30 C 0.8246(4) 0.1888(3) 0.7468(3) 0.0291(9) Uani 1 1 d . . . . .
H30A H 0.7735 0.1445 0.7768 0.044 Uiso 1 1 calc R U . . .
H30B H 0.9106 0.1772 0.7743 0.044 Uiso 1 1 calc R U . . .
H30C H 0.8043 0.1604 0.6737 0.044 Uiso 1 1 calc R U . . .
C25 C 0.7584(4) 0.7321(4) 1.0234(3) 0.0293(9) Uani 1 1 d . . . . .
H25 H 0.7244 0.7461 0.9582 0.035 Uiso 1 1 calc R U . . .
C1 C 0.5383(4) 0.3445(4) 0.8716(3) 0.0287(9) Uani 1 1 d . . . . .
H1A H 0.4550 0.3246 0.8747 0.043 Uiso 1 1 calc R U . . .
H1B H 0.5618 0.4266 0.9063 0.043 Uiso 1 1 calc R U . . .
H1C H 0.5941 0.2918 0.9042 0.043 Uiso 1 1 calc R U . . .
C29 C 0.8397(5) 0.5980(4) 1.1314(3) 0.0413(12) Uani 1 1 d . . . . .
H29 H 0.8642 0.5216 1.1398 0.050 Uiso 1 1 calc R U . . .
C31 C 0.9708(4) 0.5612(4) 0.6611(3) 0.0311(9) Uani 1 1 d . . . . .
H31A H 0.9667 0.4828 0.6177 0.047 Uiso 1 1 calc R U . . .
H31B H 1.0496 0.5750 0.7102 0.047 Uiso 1 1 calc R U . . .
H31C H 0.9619 0.6216 0.6199 0.047 Uiso 1 1 calc R U . . .
C21 C 1.0642(4) 0.1348(4) 0.4714(4) 0.0347(10) Uani 1 1 d . . . . .
H21 H 1.1365 0.1209 0.5170 0.042 Uiso 1 1 calc R U . . .
C28 C 0.8452(5) 0.6883(5) 1.2167(4) 0.0441(12) Uani 1 1 d . . . . .
H28 H 0.8709 0.6724 1.2823 0.053 Uiso 1 1 calc R U . . .
C19 C 0.9444(4) 0.1151(4) 0.3005(3) 0.0306(9) Uani 1 1 d . . . . .
H19 H 0.9352 0.0874 0.2304 0.037 Uiso 1 1 calc R U . . .
C33 C 1.0260(5) 0.7959(4) 0.9468(4) 0.0414(11) Uani 1 1 d . . . . .
H33A H 1.0143 0.8078 1.0153 0.062 Uiso 1 1 calc R U . . .
H33B H 0.9670 0.8401 0.9071 0.062 Uiso 1 1 calc R U . . .
H33C H 1.1089 0.8240 0.9489 0.062 Uiso 1 1 calc R U . . .
C27 C 0.8123(4) 0.8027(4) 1.2036(4) 0.0371(10) Uani 1 1 d . . . . .
H27 H 0.8205 0.8652 1.2606 0.045 Uiso 1 1 calc R U . . .
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'
Ho Ho -0.2175 4.6783 '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'
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
O2 Ho1 O3 84.44(10) . 2_666 ?
O2 Ho1 O8 73.41(9) . 2_666 ?
O3 Ho1 O8 71.11(9) 2_666 2_666 ?
O2 Ho1 O6 136.87(9) . . ?
O3 Ho1 O6 78.19(9) 2_666 . ?
O8 Ho1 O6 134.07(9) 2_666 . ?
O2 Ho1 O5 77.51(10) . . ?
O3 Ho1 O5 145.75(9) 2_666 . ?
O8 Ho1 O5 75.90(10) 2_666 . ?
O6 Ho1 O5 133.79(9) . . ?
O2 Ho1 O9 99.73(11) . . ?
O3 Ho1 O9 142.29(9) 2_666 . ?
O8 Ho1 O9 146.16(9) 2_666 . ?
O6 Ho1 O9 73.39(10) . . ?
O5 Ho1 O9 70.27(10) . . ?
O2 Ho1 O10 151.53(9) . . ?
O3 Ho1 O10 107.23(11) 2_666 . ?
O8 Ho1 O10 85.70(9) 2_666 . ?
O6 Ho1 O10 71.58(9) . . ?
O5 Ho1 O10 78.80(10) . . ?
O9 Ho1 O10 86.83(11) . . ?
O2 Ho1 O1 62.03(9) . . ?
O3 Ho1 O1 79.60(10) 2_666 . ?
O8 Ho1 O1 128.38(9) 2_666 . ?
O6 Ho1 O1 76.06(9) . . ?
O5 Ho1 O1 115.53(10) . . ?
O9 Ho1 O1 69.95(11) . . ?
O10 Ho1 O1 144.46(9) . . ?
O2 Ho1 Ni1 35.44(6) . . ?
O3 Ho1 Ni1 81.11(7) 2_666 . ?
O8 Ho1 Ni1 38.84(7) 2_666 . ?
O6 Ho1 Ni1 158.91(7) . . ?
O5 Ho1 Ni1 67.28(8) . . ?
O9 Ho1 Ni1 122.97(8) . . ?
O10 Ho1 Ni1 119.13(7) . . ?
O1 Ho1 Ni1 96.28(8) . . ?
O2 Ho1 Ni1 76.13(8) . 2_666 ?
O3 Ho1 Ni1 35.49(7) 2_666 2_666 ?
O8 Ho1 Ni1 35.62(6) 2_666 2_666 ?
O6 Ho1 Ni1 107.68(8) . 2_666 ?
O5 Ho1 Ni1 111.01(8) . 2_666 ?
O9 Ho1 Ni1 175.05(7) . 2_666 ?
O10 Ho1 Ni1 98.10(8) . 2_666 ?
O1 Ho1 Ni1 105.46(8) . 2_666 ?
Ni1 Ho1 Ni1 54.82(4) . 2_666 ?
O2 Ni1 O4 92.34(10) . . ?
O2 Ni1 O8 92.53(10) . . ?
O4 Ni1 O8 170.56(9) . . ?
O2 Ni1 N1 89.75(11) . . ?
O4 Ni1 N1 88.15(12) . . ?
O8 Ni1 N1 99.95(12) . . ?
O2 Ni1 O3 173.18(10) . . ?
O4 Ni1 O3 94.15(10) . . ?
O8 Ni1 O3 81.35(10) . . ?
N1 Ni1 O3 88.36(11) . . ?
O2 Ni1 O8 83.47(10) . 2_666 ?
O4 Ni1 O8 89.52(11) . 2_666 ?
O8 Ni1 O8 83.00(11) . 2_666 ?
N1 Ni1 O8 172.73(10) . 2_666 ?
O3 Ni1 O8 98.67(10) . 2_666 ?
O2 Ni1 Ho1 40.88(7) . . ?
O4 Ni1 Ho1 83.98(8) . . ?
O8 Ni1 Ho1 94.45(8) . . ?
N1 Ni1 Ho1 129.21(8) . . ?
O3 Ni1 Ho1 142.14(8) . . ?
O8 Ni1 Ho1 43.63(7) 2_666 . ?
O2 Ni1 Ho1 134.02(7) . 2_666 ?
O4 Ni1 Ho1 133.35(8) . 2_666 ?
O8 Ni1 Ho1 41.54(7) . 2_666 ?
N1 Ni1 Ho1 95.67(10) . 2_666 ?
O3 Ni1 Ho1 39.81(7) . 2_666 ?
O8 Ni1 Ho1 90.94(9) 2_666 2_666 ?
Ho1 Ni1 Ho1 125.18(4) . 2_666 ?
C15 O3 Ni1 110.9(2) . . ?
C15 O3 Ho1 139.2(2) . 2_666 ?
Ni1 O3 Ho1 104.70(10) . 2_666 ?
C7 O2 Ni1 128.7(2) . . ?
C7 O2 Ho1 127.0(2) . . ?
Ni1 O2 Ho1 103.68(10) . . ?
C32 O8 Ni1 115.0(2) . . ?
C32 O8 Ni1 114.0(2) . 2_666 ?
Ni1 O8 Ni1 96.99(11) . 2_666 ?
C32 O8 Ho1 125.7(2) . 2_666 ?
Ni1 O8 Ho1 102.84(10) . 2_666 ?
Ni1 O8 Ho1 97.53(10) 2_666 2_666 ?
C16 O4 Ni1 125.9(2) . . ?
C23 O6 Ho1 142.0(2) . . ?
C16 O5 Ho1 135.8(2) . . ?
C2 O1 C1 116.1(3) . . ?
C2 O1 Ho1 112.4(2) . . ?
C1 O1 Ho1 130.0(2) . . ?
C31 O10 Ho1 132.3(2) . . ?
C31 O10 H10 113.9 . . ?
Ho1 O10 H10 113.9 . . ?
C30 O9 Ho1 136.1(2) . . ?
C30 O9 H9 112.0 . . ?
Ho1 O9 H9 112.0 . . ?
C8 N1 C9 117.5(3) . . ?
C8 N1 Ni1 125.4(3) . . ?
C9 N1 Ni1 116.6(2) . . ?
C33 O11 H11A 109.5 . . ?
C5 C6 C7 118.4(3) . . ?
C5 C6 C8 118.4(3) . . ?
C7 C6 C8 123.2(3) . . ?
N1 C8 C6 127.2(3) . . ?
N1 C8 H8 116.4 . . ?
C6 C8 H8 116.4 . . ?
O4 C16 O5 126.9(3) . . ?
O4 C16 C17 115.9(3) . . ?
O5 C16 C17 117.1(3) . . ?
O2 C7 C2 117.3(3) . . ?
O2 C7 C6 124.3(3) . . ?
C2 C7 C6 118.3(3) . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C18 C17 C22 120.1(3) . . ?
C18 C17 C16 120.4(3) . . ?
C22 C17 C16 119.5(3) . . ?
C13 C14 C15 120.9(4) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C3 C2 O1 125.7(3) . . ?
C3 C2 C7 121.7(3) . . ?
O1 C2 C7 112.6(3) . . ?
C17 C18 C19 119.6(4) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
N1 C9 C10 113.6(3) . . ?
N1 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N1 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C11 C10 C15 119.4(3) . . ?
C11 C10 C9 122.3(3) . . ?
C15 C10 C9 118.3(3) . . ?
O6 C23 O7 123.8(4) . . ?
O6 C23 C24 118.5(3) . . ?
O7 C23 C24 117.6(3) . . ?
C25 C24 C29 118.9(4) . . ?
C25 C24 C23 120.5(4) . . ?
C29 C24 C23 120.6(4) . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C11 C12 C13 119.2(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
O3 C15 C14 121.6(3) . . ?
O3 C15 C10 119.2(3) . . ?
C14 C15 C10 119.2(3) . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C10 C11 C12 121.4(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C19 C20 C21 120.3(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C17 C22 C21 119.7(4) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C27 C26 C25 120.0(4) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
O9 C30 H30A 109.5 . . ?
O9 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O9 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C24 C25 C26 120.9(4) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C24 C29 C28 120.5(4) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
O10 C31 H31A 109.5 . . ?
O10 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O10 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C20 C21 C22 119.8(4) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C29 C28 C27 119.4(5) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
O11 C33 H33A 109.5 . . ?
O11 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O11 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C27 C28 120.0(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
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
Ho1 O2 2.248(3) . ?
Ho1 O3 2.260(3) 2_666 ?
Ho1 O8 2.322(3) 2_666 ?
Ho1 O6 2.323(3) . ?
Ho1 O5 2.323(3) . ?
Ho1 O9 2.363(3) . ?
Ho1 O10 2.373(3) . ?
Ho1 O1 2.629(3) . ?
Ho1 Ni1 3.337(2) . ?
Ho1 Ni1 3.4143(19) 2_666 ?
Ni1 O2 1.991(3) . ?
Ni1 O4 2.028(3) . ?
Ni1 O8 2.039(3) . ?
Ni1 N1 2.046(3) . ?
Ni1 O3 2.049(3) . ?
Ni1 O8 2.111(3) 2_666 ?
Ni1 Ho1 3.4143(19) 2_666 ?
O3 C15 1.333(4) . ?
O3 Ho1 2.260(3) 2_666 ?
O2 C7 1.306(4) . ?
O8 C32 1.431(4) . ?
O8 Ni1 2.111(3) 2_666 ?
O8 Ho1 2.322(3) 2_666 ?
O4 C16 1.240(4) . ?
O6 C23 1.250(5) . ?
O5 C16 1.253(4) . ?
O1 C2 1.370(4) . ?
O1 C1 1.422(4) . ?
O10 C31 1.441(5) . ?
O10 H10 0.9300 . ?
O7 C23 1.252(5) . ?
O9 C30 1.405(4) . ?
O9 H9 0.9300 . ?
N1 C8 1.270(4) . ?
N1 C9 1.473(5) . ?
O11 C33 1.406(5) . ?
O11 H11A 0.8200 . ?
C6 C5 1.398(5) . ?
C6 C7 1.408(5) . ?
C6 C8 1.437(5) . ?
C8 H8 0.9300 . ?
C16 C17 1.503(5) . ?
C7 C2 1.401(5) . ?
C4 C5 1.355(5) . ?
C4 C3 1.391(5) . ?
C4 H4 0.9300 . ?
C17 C18 1.373(5) . ?
C17 C22 1.381(5) . ?
C14 C13 1.377(5) . ?
C14 C15 1.388(5) . ?
C14 H14 0.9300 . ?
C2 C3 1.369(5) . ?
C18 C19 1.385(6) . ?
C18 H18 0.9300 . ?
C9 C10 1.490(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C10 C11 1.378(5) . ?
C10 C15 1.397(5) . ?
C23 C24 1.494(5) . ?
C24 C25 1.371(6) . ?
C24 C29 1.375(6) . ?
C5 H5 0.9300 . ?
C12 C11 1.380(6) . ?
C12 C13 1.388(6) . ?
C12 H12 0.9300 . ?
C3 H3 0.9300 . ?
C13 H13 0.9300 . ?
C11 H11 0.9300 . ?
C20 C19 1.359(6) . ?
C20 C21 1.376(7) . ?
C20 H20 0.9300 . ?
C22 C21 1.382(6) . ?
C22 H22 0.9300 . ?
C26 C27 1.359(6) . ?
C26 C25 1.374(6) . ?
C26 H26 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C25 H25 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C29 C28 1.381(6) . ?
C29 H29 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C21 H21 0.9300 . ?
C28 C27 1.383(7) . ?
C28 H28 0.9300 . ?
C19 H19 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C27 H27 0.9300 . ?
