#------------------------------------------------------------------------------
#$Date: 2021-04-05 18:10:34 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263808 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/04/7060411.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_7060411
loop_
_publ_author_name
'Bag, Riya'
'Sikdar, Yeasin'
'Saha, Pinaki'
'Ghosh, Prasanta'
'Drew, Michael G. B.'
'Tang, Jinkui'
'Goswami, Sanchita'
_publ_section_title
;
 Enhancement of the coordinating flexibility in a Schiff--Mannich combo
 ligand: forced generation of a new NiII--Ophenoxo--LnIII--Oalkoxo--LnIII
 array (Ln = Gd, Tb, Dy and Ho)
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5258
_journal_page_last               5265
_journal_paper_doi               10.1039/D0NJ05812B
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C30 H39 Ho2 N9 Ni O18'
_chemical_formula_weight         1202.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-02-03 deposited with the CCDC.	2021-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.793(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8244(6)
_cell_length_b                   18.6644(8)
_cell_length_c                   17.9432(8)
_cell_measurement_reflns_used    40778
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.714
_cell_measurement_theta_min      2.444
_cell_volume                     4065.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST ECO'
_diffrn_measurement_method       'Phi and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40764
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.714
_diffrn_reflns_theta_min         2.490
_exptl_absorpt_coefficient_mu    4.398
_exptl_absorpt_correction_T_max  0.358
_exptl_absorpt_correction_T_min  0.259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.315
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7704
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0411
_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)+(0.0451P)²+17.4800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1043
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5930
_reflns_number_total             7759
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj05812b2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7060408--7060412.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060411
_shelx_shelxl_version_number     2016/6
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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_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
Ni1 Ni 0.56940(7) 0.53555(4) 0.12006(5) 0.0322(2) Uani 1 1 d . . . . .
Ho1 Ho 0.64649(2) 0.45636(2) 0.29122(2) 0.03129(10) Uani 1 1 d D . . . .
Ho2 Ho 0.68648(3) 0.63122(2) 0.38814(2) 0.03460(10) Uani 1 1 d . . . . .
O1 O 0.7004(3) 0.4912(2) 0.1810(3) 0.0349(10) Uani 1 1 d . . . . .
O2 O 0.7732(4) 0.5363(2) 0.3588(3) 0.0354(10) Uani 1 1 d . . . . .
O3 O 0.6462(4) 0.3293(3) 0.2598(3) 0.0523(13) Uani 1 1 d D . . . .
O4 O 0.4976(3) 0.4666(2) 0.1647(3) 0.0335(10) Uani 1 1 d . . . . .
O5 O 0.5604(4) 0.5508(2) 0.3224(3) 0.0351(10) Uani 1 1 d . . . . .
O5A O 0.6575(6) 0.6645(4) 0.2494(3) 0.0729(18) Uani 1 1 d . . . . .
O5B O 0.7664(8) 0.7355(4) 0.2138(5) 0.106(3) Uani 1 1 d . . . . .
O5C O 0.7997(6) 0.7062(4) 0.3348(4) 0.0773(19) Uani 1 1 d . . . . .
O6 O 0.6886(4) 0.4212(3) 0.4266(3) 0.0445(12) Uani 1 1 d D . . . .
O6A O 0.8707(4) 0.6529(3) 0.4857(3) 0.0519(13) Uani 1 1 d . . . . .
O6B O 0.9098(5) 0.7464(4) 0.5610(4) 0.082(2) Uani 1 1 d . . . . .
O6C O 0.7458(5) 0.7312(3) 0.4803(3) 0.0593(15) Uani 1 1 d . . . . .
O7A O 0.5367(5) 0.7239(3) 0.3368(4) 0.0655(16) Uani 1 1 d . . . . .
O7B O 0.4044(6) 0.7425(4) 0.3835(4) 0.086(2) Uani 1 1 d . . . . .
O7C O 0.5294(4) 0.6650(3) 0.4362(3) 0.0492(13) Uani 1 1 d . . . . .
O8A O 0.8131(6) 0.4907(4) 0.5717(6) 0.115(3) Uani 1 1 d . . . . .
O8B O 0.6944(5) 0.5607(3) 0.4998(3) 0.0655(17) Uani 1 1 d . . . . .
O8C O 0.7955(6) 0.5950(4) 0.6160(4) 0.084(2) Uani 1 1 d . . . . .
N1 N 0.8352(5) 0.3999(3) 0.3234(3) 0.0372(13) Uani 1 1 d . . . . .
N2 N 0.6377(5) 0.6096(3) 0.0850(3) 0.0406(14) Uani 1 1 d D . . . .
N3 N 0.4771(5) 0.4111(3) 0.3199(3) 0.0367(13) Uani 1 1 d . . . . .
N4 N 0.4415(5) 0.5734(4) 0.0514(4) 0.0545(18) Uani 1 1 d D . . . .
N5 N 0.7422(8) 0.7030(4) 0.2648(5) 0.063(2) Uani 1 1 d . . . . .
N6 N 0.8451(5) 0.7115(4) 0.5111(4) 0.0530(17) Uani 1 1 d . . . . .
N7 N 0.4875(5) 0.7108(4) 0.3859(4) 0.0483(16) Uani 1 1 d . . . . .
N8 N 0.7697(5) 0.5503(4) 0.5648(4) 0.0484(16) Uani 1 1 d . . . . .
C1 C 0.8022(5) 0.5108(4) 0.1829(4) 0.0338(15) Uani 1 1 d . . . . .
C2 C 0.8922(6) 0.4653(4) 0.2209(4) 0.0389(16) Uani 1 1 d . . . . .
C3 C 0.9994(6) 0.4860(4) 0.2271(4) 0.0445(18) Uani 1 1 d . . . . .
H3A H 1.057324 0.455092 0.251094 0.053 Uiso 1 1 calc R U . . .
C4 C 1.0223(6) 0.5513(4) 0.1985(4) 0.0466(18) Uani 1 1 d . . . . .
C5 C 0.9361(6) 0.5934(4) 0.1594(4) 0.0430(17) Uani 1 1 d . . . . .
H5A H 0.949760 0.636164 0.137628 0.052 Uiso 1 1 calc R U . . .
C6 C 0.8261(6) 0.5745(4) 0.1504(4) 0.0356(15) Uani 1 1 d . . . . .
C7 C 1.1404(7) 0.5735(5) 0.2093(6) 0.063(2) Uani 1 1 d . . . . .
H7A H 1.177761 0.535127 0.192797 0.095 Uiso 1 1 calc R U . . .
H7B H 1.177564 0.584108 0.263726 0.095 Uiso 1 1 calc R U . . .
H7C H 1.140252 0.615282 0.178035 0.095 Uiso 1 1 calc R U . . .
C8 C 0.8748(6) 0.3950(4) 0.2540(4) 0.0421(17) Uani 1 1 d . . . . .
H8A H 0.943652 0.368651 0.269275 0.051 Uiso 1 1 calc R U . . .
H8B H 0.821596 0.367728 0.213072 0.051 Uiso 1 1 calc R U . . .
C9 C 0.9148(6) 0.4427(4) 0.3889(4) 0.0444(18) Uani 1 1 d . . . . .
H9A H 0.989208 0.434865 0.388203 0.053 Uiso 1 1 calc R U . . .
H9B H 0.911032 0.426004 0.439217 0.053 Uiso 1 1 calc R U . . .
C10 C 0.8886(6) 0.5236(4) 0.3806(4) 0.0404(16) Uani 1 1 d . . . . .
H10A H 0.925427 0.547390 0.430171 0.048 Uiso 1 1 calc R U . . .
H10B H 0.916532 0.543843 0.340940 0.048 Uiso 1 1 calc R U . . .
C11 C 0.8279(7) 0.3265(4) 0.3529(5) 0.0503(19) Uani 1 1 d . . . . .
H11A H 0.809889 0.329014 0.401330 0.060 Uiso 1 1 calc R U . . .
H11B H 0.898620 0.302744 0.364220 0.060 Uiso 1 1 calc R U . . .
C12 C 0.7411(7) 0.2840(4) 0.2926(6) 0.060(2) Uani 1 1 d D . . . .
H12A H 0.769186 0.267805 0.251343 0.071 Uiso 1 1 calc R U . . .
H12B H 0.720908 0.242206 0.317111 0.071 Uiso 1 1 calc R U . . .
C13 C 0.7411(6) 0.6217(4) 0.1030(4) 0.0425(17) Uani 1 1 d . . . . .
H13 H 0.762984 0.663681 0.084309 0.051 Uiso 1 1 calc R U . . .
C14 C 0.3886(5) 0.4534(3) 0.1401(4) 0.0330(14) Uani 1 1 d . . . . .
C15 C 0.3418(6) 0.4049(3) 0.1808(4) 0.0380(16) Uani 1 1 d . . . . .
C16 C 0.2307(6) 0.3878(4) 0.1505(5) 0.0454(18) Uani 1 1 d . . . . .
H16 H 0.202054 0.355377 0.178169 0.054 Uiso 1 1 calc R U . . .
C17 C 0.1594(6) 0.4167(4) 0.0806(5) 0.0483(19) Uani 1 1 d . . . . .
C18 C 0.2025(6) 0.4677(5) 0.0452(4) 0.0489(19) Uani 1 1 d . . . . .
H18 H 0.156358 0.490100 0.000350 0.059 Uiso 1 1 calc R U . . .
C19 C 0.3148(6) 0.4885(4) 0.0734(4) 0.0397(16) Uani 1 1 d . . . . .
C20 C 0.0390(7) 0.3946(5) 0.0498(6) 0.068(3) Uani 1 1 d . . . . .
H20A H 0.002142 0.421127 0.002880 0.102 Uiso 1 1 calc R U . . .
H20B H 0.004724 0.404336 0.089061 0.102 Uiso 1 1 calc R U . . .
H20C H 0.034050 0.344265 0.038063 0.102 Uiso 1 1 calc R U . . .
C21 C 0.4045(6) 0.3665(4) 0.2549(4) 0.0444(17) Uani 1 1 d . . . . .
H21A H 0.351902 0.342035 0.274539 0.053 Uiso 1 1 calc R U . . .
H21B H 0.449592 0.330071 0.241721 0.053 Uiso 1 1 calc R U . . .
C22 C 0.4175(6) 0.4738(4) 0.3385(4) 0.0445(18) Uani 1 1 d . . . . .
H22A H 0.436640 0.478318 0.395172 0.053 Uiso 1 1 calc R U . . .
H22B H 0.338792 0.465324 0.317257 0.053 Uiso 1 1 calc R U . . .
C23 C 0.4444(5) 0.5432(4) 0.3053(4) 0.0373(15) Uani 1 1 d . . . . .
H23A H 0.408607 0.543885 0.248743 0.045 Uiso 1 1 calc R U . . .
H23B H 0.416408 0.583134 0.327750 0.045 Uiso 1 1 calc R U . . .
C24 C 0.5139(7) 0.3625(4) 0.3893(5) 0.053(2) Uani 1 1 d . . . . .
H24A H 0.540034 0.318069 0.373547 0.064 Uiso 1 1 calc R U . . .
H24B H 0.451220 0.351208 0.406244 0.064 Uiso 1 1 calc R U . . .
C25 C 0.6044(7) 0.3941(5) 0.4580(5) 0.056(2) Uani 1 1 d D . . . .
C26 C 0.3463(7) 0.5462(5) 0.0342(5) 0.056(2) Uani 1 1 d . . . . .
H26 H 0.291771 0.566005 -0.008365 0.067 Uiso 1 1 calc R U . . .
C27 C 0.5598(9) 0.6674(6) 0.0462(8) 0.046(4) Uani 0.686(19) 1 d D U P A 1
H27A H 0.591303 0.697954 0.015253 0.056 Uiso 0.686(19) 1 calc R U P A 1
H27B H 0.541423 0.696639 0.084952 0.056 Uiso 0.686(19) 1 calc R U P A 1
C28 C 0.4595(8) 0.6293(6) -0.0058(7) 0.044(3) Uani 0.686(19) 1 d D U P A 1
H28A H 0.473432 0.606948 -0.050436 0.053 Uiso 0.686(19) 1 calc R U P A 1
H28B H 0.397029 0.661448 -0.024466 0.053 Uiso 0.686(19) 1 calc R U P A 1
C27A C 0.5639(17) 0.6527(16) 0.0194(15) 0.042(6) Uani 0.314(19) 1 d D . P A 2
H27C H 0.551392 0.629227 -0.030916 0.051 Uiso 0.314(19) 1 calc R U P A 2
H27D H 0.593766 0.700191 0.017569 0.051 Uiso 0.314(19) 1 calc R U P A 2
C28A C 0.4611(18) 0.6559(13) 0.0409(19) 0.050(6) Uani 0.314(19) 1 d D . P A 2
H28C H 0.400719 0.677064 -0.000821 0.060 Uiso 0.314(19) 1 calc R U P A 2
H28D H 0.471845 0.682337 0.089359 0.060 Uiso 0.314(19) 1 calc R U P A 2
N1S N 0.1983(12) 0.7864(9) 0.4717(10) 0.162(5) Uani 1 1 d . U . . .
C1S C 0.0834(14) 0.6860(9) 0.3928(10) 0.141(6) Uani 1 1 d . U . . .
H1SA H 0.029854 0.675894 0.418454 0.211 Uiso 1 1 calc R U . . .
H1SB H 0.130297 0.645070 0.397012 0.211 Uiso 1 1 calc R U . . .
H1SC H 0.046414 0.696487 0.338309 0.211 Uiso 1 1 calc R U . . .
C2S C 0.1466(12) 0.7447(9) 0.4287(9) 0.109(4) Uani 1 1 d . U . . .
H3 H 0.605(5) 0.308(2) 0.218(3) 0.163 Uiso 1 1 d D U . . .
H6 H 0.735(4) 0.443(3) 0.4660(10) 0.163 Uiso 1 1 d D 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'
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'
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
_geom_angle_publ_flag
N4 Ni1 N2 84.5(3) . . ?
N4 Ni1 O1 174.0(3) . . ?
N2 Ni1 O1 95.4(2) . . ?
N4 Ni1 O4 95.3(2) . . ?
N2 Ni1 O4 173.6(2) . . ?
O1 Ni1 O4 85.45(19) . . ?
O5 Ho1 O2 70.88(16) . . ?
O5 Ho1 O1 106.83(16) . . ?
O2 Ho1 O1 85.08(16) . . ?
O5 Ho1 O6 86.03(17) . . ?
O2 Ho1 O6 75.40(17) . . ?
O1 Ho1 O6 151.78(16) . . ?
O5 Ho1 O3 149.06(17) . . ?
O2 Ho1 O3 135.78(16) . . ?
O1 Ho1 O3 93.04(18) . . ?
O6 Ho1 O3 87.21(18) . . ?
O5 Ho1 O4 82.60(15) . . ?
O2 Ho1 O4 131.09(16) . . ?
O1 Ho1 O4 63.91(14) . . ?
O6 Ho1 O4 144.02(16) . . ?
O3 Ho1 O4 85.37(16) . . ?
O5 Ho1 N1 141.36(17) . . ?
O2 Ho1 N1 71.43(17) . . ?
O1 Ho1 N1 77.96(16) . . ?
O6 Ho1 N1 76.62(18) . . ?
O3 Ho1 N1 65.03(18) . . ?
O4 Ho1 N1 130.15(16) . . ?
O5 Ho1 N3 71.87(17) . . ?
O2 Ho1 N3 128.96(17) . . ?
O1 Ho1 N3 139.11(16) . . ?
O6 Ho1 N3 68.40(17) . . ?
O3 Ho1 N3 77.56(19) . . ?
O4 Ho1 N3 75.62(16) . . ?
N1 Ho1 N3 129.38(18) . . ?
O5 Ho2 O2 71.08(16) . . ?
O5 Ho2 O8B 84.29(18) . . ?
O2 Ho2 O8B 82.5(2) . . ?
O5 Ho2 O5C 126.9(2) . . ?
O2 Ho2 O5C 87.6(2) . . ?
O8B Ho2 O5C 141.8(2) . . ?
O5 Ho2 O6C 151.69(18) . . ?
O2 Ho2 O6C 133.75(17) . . ?
O8B Ho2 O6C 86.1(2) . . ?
O5C Ho2 O6C 74.4(2) . . ?
O5 Ho2 O5A 77.9(2) . . ?
O2 Ho2 O5A 83.5(2) . . ?
O8B Ho2 O5A 160.2(2) . . ?
O5C Ho2 O5A 51.2(2) . . ?
O6C Ho2 O5A 113.7(2) . . ?
O5 Ho2 O6A 147.37(17) . . ?
O2 Ho2 O6A 82.11(17) . . ?
O8B Ho2 O6A 73.86(19) . . ?
O5C Ho2 O6A 68.2(2) . . ?
O6C Ho2 O6A 51.70(18) . . ?
O5A Ho2 O6A 118.0(2) . . ?
O5 Ho2 O7C 80.02(17) . . ?
O2 Ho2 O7C 142.31(17) . . ?
O8B Ho2 O7C 70.8(2) . . ?
O5C Ho2 O7C 129.7(2) . . ?
O6C Ho2 O7C 71.68(18) . . ?
O5A Ho2 O7C 113.9(2) . . ?
O6A Ho2 O7C 113.80(17) . . ?
O5 Ho2 O7A 86.10(19) . . ?
O2 Ho2 O7A 146.21(19) . . ?
O8B Ho2 O7A 120.6(2) . . ?
O5C Ho2 O7A 86.7(2) . . ?
O6C Ho2 O7A 76.0(2) . . ?
O5A Ho2 O7A 67.1(2) . . ?
O6A Ho2 O7A 125.81(19) . . ?
O7C Ho2 O7A 49.81(18) . . ?
C1 O1 Ni1 125.1(4) . . ?
C1 O1 Ho1 126.3(4) . . ?
Ni1 O1 Ho1 99.16(18) . . ?
C10 O2 Ho2 128.1(4) . . ?
C10 O2 Ho1 122.9(4) . . ?
Ho2 O2 Ho1 108.90(18) . . ?
C12 O3 Ho1 122.5(4) . . ?
C12 O3 H3 106.9(19) . . ?
Ho1 O3 H3 127(2) . . ?
C14 O4 Ni1 125.3(4) . . ?
C14 O4 Ho1 134.8(4) . . ?
Ni1 O4 Ho1 95.96(17) . . ?
C23 O5 Ho2 134.9(4) . . ?
C23 O5 Ho1 115.5(4) . . ?
Ho2 O5 Ho1 109.13(18) . . ?
N5 O5A Ho2 94.8(5) . . ?
N5 O5C Ho2 97.8(5) . . ?
C25 O6 Ho1 122.1(4) . . ?
C25 O6 H6 104.0(19) . . ?
Ho1 O6 H6 125(2) . . ?
N6 O6A Ho2 95.5(4) . . ?
N6 O6C Ho2 97.1(4) . . ?
N7 O7A Ho2 96.1(4) . . ?
N7 O7C Ho2 97.6(4) . . ?
N8 O8B Ho2 132.5(5) . . ?
C11 N1 C8 108.5(6) . . ?
C11 N1 C9 108.4(5) . . ?
C8 N1 C9 110.9(6) . . ?
C11 N1 Ho1 107.5(4) . . ?
C8 N1 Ho1 113.1(4) . . ?
C9 N1 Ho1 108.3(4) . . ?
C13 N2 C27 118.4(7) . . ?
C13 N2 C27A 116.5(10) . . ?
C13 N2 Ni1 127.7(5) . . ?
C27 N2 Ni1 112.5(6) . . ?
C27A N2 Ni1 115.0(10) . . ?
C21 N3 C24 105.3(5) . . ?
C21 N3 C22 112.1(6) . . ?
C24 N3 C22 109.8(6) . . ?
C21 N3 Ho1 112.8(4) . . ?
C24 N3 Ho1 108.2(4) . . ?
C22 N3 Ho1 108.5(4) . . ?
C26 N4 C28 116.8(7) . . ?
C26 N4 C28A 122.6(10) . . ?
C26 N4 Ni1 126.2(6) . . ?
C28 N4 Ni1 114.5(5) . . ?
C28A N4 Ni1 108.1(10) . . ?
O5B N5 O5C 121.8(10) . . ?
O5B N5 O5A 122.1(10) . . ?
O5C N5 O5A 116.2(7) . . ?
O6B N6 O6A 122.7(7) . . ?
O6B N6 O6C 121.6(7) . . ?
O6A N6 O6C 115.7(6) . . ?
O7B N7 O7C 122.5(8) . . ?
O7B N7 O7A 121.0(8) . . ?
O7C N7 O7A 116.5(6) . . ?
O8C N8 O8A 122.8(8) . . ?
O8C N8 O8B 122.4(8) . . ?
O8A N8 O8B 114.7(8) . . ?
O1 C1 C6 124.1(6) . . ?
O1 C1 C2 118.8(6) . . ?
C6 C1 C2 117.0(6) . . ?
C3 C2 C1 120.0(7) . . ?
C3 C2 C8 118.9(6) . . ?
C1 C2 C8 121.1(6) . . ?
C4 C3 C2 122.2(7) . . ?
C4 C3 H3A 118.9 . . ?
C2 C3 H3A 118.9 . . ?
C5 C4 C3 117.7(7) . . ?
C5 C4 C7 121.4(8) . . ?
C3 C4 C7 120.8(7) . . ?
C4 C5 C6 122.2(7) . . ?
C4 C5 H5A 118.9 . . ?
C6 C5 H5A 118.9 . . ?
C1 C6 C5 120.6(6) . . ?
C1 C6 C13 122.5(6) . . ?
C5 C6 C13 116.8(6) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 N1 114.5(6) . . ?
C2 C8 H8A 108.6 . . ?
N1 C8 H8A 108.6 . . ?
C2 C8 H8B 108.6 . . ?
N1 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
N1 C9 C10 111.7(6) . . ?
N1 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
O2 C10 C9 111.3(6) . . ?
O2 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
O2 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N1 C11 C12 110.4(6) . . ?
N1 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
N1 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
O3 C12 C11 108.4(6) . . ?
O3 C12 H12A 110.0 . . ?
C11 C12 H12A 110.0 . . ?
O3 C12 H12B 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
N2 C13 C6 124.3(7) . . ?
N2 C13 H13 117.8 . . ?
C6 C13 H13 117.8 . . ?
O4 C14 C15 121.1(6) . . ?
O4 C14 C19 122.0(6) . . ?
C15 C14 C19 116.8(6) . . ?
C16 C15 C14 119.8(7) . . ?
C16 C15 C21 115.3(6) . . ?
C14 C15 C21 124.8(6) . . ?
C15 C16 C17 123.6(7) . . ?
C15 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
C18 C17 C16 116.3(7) . . ?
C18 C17 C20 122.7(8) . . ?
C16 C17 C20 120.9(8) . . ?
C17 C18 C19 123.0(7) . . ?
C17 C18 H18 118.5 . . ?
C19 C18 H18 118.5 . . ?
C26 C19 C18 116.7(7) . . ?
C26 C19 C14 123.3(7) . . ?
C18 C19 C14 119.9(7) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C15 116.7(6) . . ?
N3 C21 H21A 108.1 . . ?
C15 C21 H21A 108.1 . . ?
N3 C21 H21B 108.1 . . ?
C15 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
N3 C22 C23 112.7(6) . . ?
N3 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
N3 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
O5 C23 C22 110.9(6) . . ?
O5 C23 H23A 109.5 . . ?
C22 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
N3 C24 C25 113.4(6) . . ?
N3 C24 H24A 108.9 . . ?
C25 C24 H24A 108.9 . . ?
N3 C24 H24B 108.9 . . ?
C25 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
O6 C25 C24 106.7(6) . . ?
N4 C26 C19 126.3(7) . . ?
N4 C26 H26 116.9 . . ?
C19 C26 H26 116.9 . . ?
N2 C27 C28 105.0(8) . . ?
N2 C27 H27A 110.8 . . ?
C28 C27 H27A 110.8 . . ?
N2 C27 H27B 110.8 . . ?
C28 C27 H27B 110.8 . . ?
H27A C27 H27B 108.8 . . ?
C27 C28 N4 101.0(8) . . ?
C27 C28 H28A 111.6 . . ?
N4 C28 H28A 111.6 . . ?
C27 C28 H28B 111.6 . . ?
N4 C28 H28B 111.6 . . ?
H28A C28 H28B 109.4 . . ?
N2 C27A C28A 102.0(15) . . ?
N2 C27A H27C 111.4 . . ?
C28A C27A H27C 111.4 . . ?
N2 C27A H27D 111.4 . . ?
C28A C27A H27D 111.4 . . ?
H27C C27A H27D 109.2 . . ?
C27A C28A N4 100.3(18) . . ?
C27A C28A H28C 111.7 . . ?
N4 C28A H28C 111.7 . . ?
C27A C28A H28D 111.7 . . ?
N4 C28A H28D 111.7 . . ?
H28C C28A H28D 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
N1S C2S C1S 166(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
Ni1 N4 1.845(6) . ?
Ni1 N2 1.850(6) . ?
Ni1 O1 1.876(4) . ?
Ni1 O4 1.903(4) . ?
Ho1 O5 2.245(4) . ?
Ho1 O2 2.251(4) . ?
Ho1 O1 2.386(4) . ?
Ho1 O6 2.403(5) . ?
Ho1 O3 2.438(5) . ?
Ho1 O4 2.458(4) . ?
Ho1 N1 2.530(6) . ?
Ho1 N3 2.534(6) . ?
Ho2 O5 2.242(4) . ?
Ho2 O2 2.242(4) . ?
Ho2 O8B 2.372(5) . ?
Ho2 O5C 2.425(6) . ?
Ho2 O6C 2.446(5) . ?
Ho2 O5A 2.475(6) . ?
Ho2 O6A 2.479(5) . ?
Ho2 O7C 2.513(5) . ?
Ho2 O7A 2.528(6) . ?
O1 C1 1.345(8) . ?
O2 C10 1.424(8) . ?
O3 C12 1.443(9) . ?
O3 H3 0.855(10) . ?
O4 C14 1.345(8) . ?
O5 C23 1.427(8) . ?
O5A N5 1.257(10) . ?
O5B N5 1.217(9) . ?
O5C N5 1.237(10) . ?
O6 C25 1.461(9) . ?
O6 H6 0.861(10) . ?
O6A N6 1.268(8) . ?
O6B N6 1.199(8) . ?
O6C N6 1.269(8) . ?
O7A N7 1.262(9) . ?
O7B N7 1.206(8) . ?
O7C N7 1.235(8) . ?
O8A N8 1.232(9) . ?
O8B N8 1.266(8) . ?
O8C N8 1.206(9) . ?
N1 C11 1.483(9) . ?
N1 C8 1.491(9) . ?
N1 C9 1.513(9) . ?
N2 C13 1.280(9) . ?
N2 C27 1.484(11) . ?
N2 C27A 1.487(17) . ?
N3 C21 1.490(9) . ?
N3 C24 1.488(9) . ?
N3 C22 1.494(9) . ?
N4 C26 1.265(10) . ?
N4 C28 1.532(12) . ?
N4 C28A 1.58(2) . ?
C1 C6 1.401(10) . ?
C1 C2 1.418(9) . ?
C2 C3 1.398(10) . ?
C2 C8 1.488(10) . ?
C3 C4 1.389(11) . ?
C3 H3A 0.9300 . ?
C4 C5 1.354(10) . ?
C4 C7 1.520(11) . ?
C5 C6 1.411(10) . ?
C5 H5A 0.9300 . ?
C6 C13 1.447(10) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.544(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.504(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13 0.9300 . ?
C14 C15 1.413(9) . ?
C14 C19 1.424(9) . ?
C15 C16 1.389(10) . ?
C15 C21 1.496(10) . ?
C16 C17 1.401(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.357(11) . ?
C17 C20 1.520(11) . ?
C18 C19 1.418(10) . ?
C18 H18 0.9300 . ?
C19 C26 1.414(11) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.510(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.515(11) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C26 H26 0.9300 . ?
C27 C28 1.503(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C27A C28A 1.489(19) . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
N1S C2S 1.145(18) . ?
C1S C2S 1.39(2) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
