#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:30:58 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302658 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/92/7719205.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_7719205
loop_
_publ_author_name
'Dutta, Biswarup'
'Tarannum, Ibtesham'
'Jagličić, Zvonko'
'Singh, Saurabh Kumar'
'Ray, Debashis'
_publ_section_title
;
 Varying anion coordination in new families of dinuclear
 NiIILnIII complexes: zero-field slow relaxation of
 magnetization and theoretical validations.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13166
_journal_page_last               13183
_journal_paper_doi               10.1039/d4dt03529a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C34 H36 Ho N2 Ni O11, Cl, 5(H2 O)'
_chemical_formula_sum            'C34 H46 Cl Ho N2 Ni O16'
_chemical_formula_weight         997.80
_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   mixed
_audit_creation_date             2024-08-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-09-11 deposited with the CCDC.	2025-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                104.608(19)
_cell_angle_beta                 92.84(2)
_cell_angle_gamma                100.157(18)
_cell_formula_units_Z            2
_cell_length_a                   11.279(9)
_cell_length_b                   13.010(9)
_cell_length_c                   13.616(11)
_cell_measurement_reflns_used    6716
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.099
_cell_measurement_theta_min      2.513
_cell_volume                     1894(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38522
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.544
_diffrn_reflns_theta_min         1.843
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    2.717
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1182 before and 0.0888 after correction.
The Ratio of minimum to maximum transmission is 0.7074.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_description       needle
_exptl_crystal_F_000             1008
_refine_diff_density_max         1.097
_refine_diff_density_min         -2.056
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         7860
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0568P)²+0.0688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1176
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6365
_reflns_number_total             7894
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03529a2.cif
_cod_data_source_block           biswarup_0m_a_CCDC4
_cod_depositor_comments
'Adding full bibliography for 7719201--7719206.cif.'
_cod_original_cell_volume        1894(2)
_cod_database_code               7719205
_shelx_shelxl_version_number     2017/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H15A,H15B} of C15, {H28A,H28B} of C28
 At 1.5 times of:
  All C(H,H,H) groups, {H3,H6} of C24, All O(H,H) groups
2. Restrained distances
 O3-H3
 0.87 with sigma of 0.01
 O6-H6
 0.87 with sigma of 0.01
 H1WB-H6C
 2 with sigma of 0.02
 C15-H3
 1.925899 with sigma of 0.02
 Ni1-H3
 2.757433 with sigma of 0.02
 C28-H6
 1.907802 with sigma of 0.02
 Ni1-H6
 2.782099 with sigma of 0.02
3.a Free rotating group:
 O3W(H3WA,H3WB,O5W,H5WA,H5WB), O2W(H2WA,H2WB), O4W(H4WA,H4WB), O6W(H6WA,H6WB)
3.b Rotating group:
 O1W(H1WA,H1WB)
3.c Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C15(H15A,H15B)
3.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C4(H4), C3(H3A), C18(H18), C19(H19), C20(H20), C13(H13),
 C26(H26), C30(H30), C12(H12), C11(H11), C10(H10), C25(H25), C23(H23), C24(H24)
3.e Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C29(H29A,H29B,H29C), C32(H32A,H32B,H32C), C6(H6A,H6B,H6C)
;
_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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.25597(2) 0.33636(2) 0.72632(2) 0.01101(9) Uani 1 1 d . . . . .
Ni1 Ni 0.25674(6) 0.23756(5) 0.47212(5) 0.00983(15) Uani 1 1 d D . . . .
Cl1 Cl 0.23081(16) 0.75226(14) 1.06393(12) 0.0342(4) Uani 1 1 d . . . . .
O4 O 0.1885(3) 0.3517(3) 0.5703(3) 0.0113(8) Uani 1 1 d . . . . .
O1 O 0.3252(3) 0.2125(3) 0.6023(3) 0.0113(8) Uani 1 1 d . . . . .
O3 O 0.4015(3) 0.3591(3) 0.4638(3) 0.0135(8) Uani 1 1 d D . . . .
O7 O 0.0868(3) 0.1835(3) 0.6623(3) 0.0144(8) Uani 1 1 d . . . . .
O1W O 0.2486(4) 0.3957(3) 0.9010(3) 0.0191(9) Uani 1 1 d . . . . .
H1WA H 0.322678 0.422862 0.932341 0.029 Uiso 1 1 d GR . . . .
H1WB H 0.223289 0.339821 0.926101 0.029 Uiso 1 1 d DGR . . . .
O6 O 0.1092(3) 0.1102(3) 0.4656(3) 0.0120(8) Uani 1 1 d D . . . .
O10 O 0.4239(3) 0.4440(3) 0.6670(3) 0.0137(8) Uani 1 1 d . . . . .
O5 O 0.2057(3) 0.5159(3) 0.7283(3) 0.0148(8) Uani 1 1 d . . . . .
O2 O 0.3062(4) 0.1790(3) 0.7808(3) 0.0165(8) Uani 1 1 d . . . . .
O9 O 0.4622(3) 0.3954(3) 0.8041(3) 0.0203(9) Uani 1 1 d . . . . .
O3W O 0.0683(4) 0.3468(4) 1.0112(3) 0.0345(11) Uani 1 1 d . . . . .
H3WA H 0.071772 0.408473 1.055987 0.052 Uiso 1 1 d G . . . .
H3WB H -0.005654 0.321643 0.983441 0.052 Uiso 1 1 d G . . . .
O5W O -0.1136(4) 0.4529(4) 0.8505(3) 0.0349(11) Uani 1 1 d G . . . .
H5WA H -0.065812 0.417987 0.812746 0.052 Uiso 1 1 d G . . . .
H5WB H -0.160800 0.403325 0.870629 0.052 Uiso 1 1 d G . . . .
O8 O 0.0454(3) 0.3321(3) 0.7564(3) 0.0206(9) Uani 1 1 d . . . . .
N1 N 0.3514(4) 0.1279(3) 0.3974(3) 0.0126(9) Uani 1 1 d . . . . .
O2W O 0.3972(4) 0.5752(4) 1.0095(3) 0.0327(11) Uani 1 1 d . . . . .
H2WA H 0.443481 0.579466 1.064039 0.049 Uiso 1 1 d G . . . .
H2WB H 0.367635 0.633895 1.017634 0.049 Uiso 1 1 d G . . . .
N2 N 0.1596(4) 0.2735(4) 0.3602(3) 0.0123(9) Uani 1 1 d . . . . .
C33 C 0.0098(5) 0.2385(5) 0.6998(4) 0.0149(12) Uani 1 1 d . . . . .
O4W O 0.1911(5) 0.8696(5) 0.8858(4) 0.0475(14) Uani 1 1 d . . . . .
H4WA H 0.114613 0.863642 0.867589 0.071 Uiso 1 1 d G . . . .
H4WB H 0.199214 0.830518 0.927984 0.071 Uiso 1 1 d G . . . .
C5 C 0.3414(5) -0.0753(4) 0.5381(4) 0.0130(11) Uani 1 1 d . . . . .
H5 H 0.353359 -0.131744 0.482005 0.016 Uiso 1 1 calc R . . . .
C8 C 0.3680(5) 0.0448(4) 0.4268(4) 0.0141(11) Uani 1 1 d . . . . .
H8 H 0.401243 -0.008627 0.381540 0.017 Uiso 1 1 calc R . . . .
C7 C 0.3393(4) 0.0272(4) 0.5244(4) 0.0104(11) Uani 1 1 d . . . . .
C28 C 0.0075(5) 0.0950(4) 0.3921(4) 0.0139(11) Uani 1 1 d D . . . .
H28A H -0.036707 0.155104 0.412801 0.017 Uiso 1 1 calc R . . . .
H28B H -0.048628 0.026348 0.389125 0.017 Uiso 1 1 calc R . . . .
C4 C 0.3265(5) -0.0959(4) 0.6316(4) 0.0161(12) Uani 1 1 d . . . . .
H4 H 0.324908 -0.166685 0.639314 0.019 Uiso 1 1 calc R . . . .
C1 C 0.3257(4) 0.1121(4) 0.6071(4) 0.0101(11) Uani 1 1 d . . . . .
C3 C 0.3138(5) -0.0123(4) 0.7146(4) 0.0170(12) Uani 1 1 d . . . . .
H3A H 0.304232 -0.025391 0.779603 0.020 Uiso 1 1 calc R . . . .
O6W O 0.6018(5) 0.2069(5) 0.7231(5) 0.0620(18) Uani 1 1 d . . . . .
H6WA H 0.544840 0.244623 0.731440 0.093 Uiso 1 1 d G . . . .
H6WB H 0.642024 0.223813 0.783018 0.093 Uiso 1 1 d G . . . .
C31 C 0.4975(5) 0.4438(4) 0.7395(4) 0.0162(12) Uani 1 1 d . . . . .
C34 C -0.1221(5) 0.1900(5) 0.6779(5) 0.0229(13) Uani 1 1 d . . . . .
H34A H -0.166939 0.245113 0.667702 0.034 Uiso 1 1 calc GR . . . .
H34B H -0.150612 0.163508 0.735543 0.034 Uiso 1 1 calc GR . . . .
H34C H -0.135286 0.129590 0.616126 0.034 Uiso 1 1 calc GR . . . .
C16 C 0.1778(5) 0.4453(4) 0.5513(4) 0.0119(11) Uani 1 1 d . . . . .
C17 C 0.1849(5) 0.5364(4) 0.6349(4) 0.0125(11) Uani 1 1 d . . . . .
C2 C 0.3151(5) 0.0888(4) 0.7020(4) 0.0142(12) Uani 1 1 d . . . . .
C18 C 0.1721(5) 0.6354(4) 0.6224(4) 0.0142(11) Uani 1 1 d . . . . .
H18 H 0.177752 0.695870 0.679886 0.017 Uiso 1 1 calc R . . . .
C22 C 0.1209(5) 0.1845(4) 0.2733(4) 0.0141(11) Uani 1 1 d . . . . .
C9 C 0.4003(5) 0.1440(4) 0.3064(4) 0.0120(11) Uani 1 1 d . . . . .
C19 C 0.1506(5) 0.6461(4) 0.5241(5) 0.0185(13) Uani 1 1 d . . . . .
H19 H 0.142689 0.714473 0.514348 0.022 Uiso 1 1 calc R . . . .
C14 C 0.4705(5) 0.2470(4) 0.3151(4) 0.0142(11) Uani 1 1 d . . . . .
C20 C 0.1409(5) 0.5590(4) 0.4420(4) 0.0163(12) Uani 1 1 d . . . . .
H20 H 0.123777 0.567045 0.375616 0.020 Uiso 1 1 calc R . . . .
C21 C 0.1559(5) 0.4571(4) 0.4533(4) 0.0115(11) Uani 1 1 d . . . . .
C13 C 0.5189(5) 0.2668(5) 0.2283(4) 0.0194(13) Uani 1 1 d . . . . .
H13 H 0.565568 0.336099 0.231649 0.023 Uiso 1 1 calc R . . . .
C26 C 0.0200(5) 0.0006(5) 0.2091(4) 0.0182(12) Uani 1 1 d . . . . .
H26 H -0.029981 -0.062492 0.218248 0.022 Uiso 1 1 calc R . . . .
C30 C 0.1344(5) 0.3668(4) 0.3639(4) 0.0115(11) Uani 1 1 d . . . . .
H30 H 0.098914 0.376902 0.303163 0.014 Uiso 1 1 calc R . . . .
C27 C 0.0498(5) 0.0919(4) 0.2899(4) 0.0134(11) Uani 1 1 d . . . . .
C15 C 0.5063(5) 0.3273(4) 0.4160(4) 0.0153(12) Uani 1 1 d D . . . .
H15A H 0.551535 0.295482 0.461092 0.018 Uiso 1 1 calc R . . . .
H15B H 0.560597 0.392187 0.406998 0.018 Uiso 1 1 calc R . . . .
C29 C 0.1741(5) 0.5922(5) 0.8149(4) 0.0207(13) Uani 1 1 d . . . . .
H29A H 0.089507 0.598252 0.803156 0.031 Uiso 1 1 calc GR . . . .
H29B H 0.226621 0.663220 0.824141 0.031 Uiso 1 1 calc GR . . . .
H29C H 0.184845 0.567077 0.876191 0.031 Uiso 1 1 calc GR . . . .
C32 C 0.6256(5) 0.4999(6) 0.7464(6) 0.0372(18) Uani 1 1 d . . . . .
H32A H 0.651239 0.544051 0.816454 0.056 Uiso 1 1 calc GR . . . .
H32B H 0.632936 0.546603 0.699845 0.056 Uiso 1 1 calc GR . . . .
H32C H 0.676962 0.446035 0.727594 0.056 Uiso 1 1 calc GR . . . .
C12 C 0.5001(6) 0.1871(5) 0.1371(5) 0.0245(14) Uani 1 1 d . . . . .
H12 H 0.534314 0.202019 0.078612 0.029 Uiso 1 1 calc R . . . .
C11 C 0.4319(5) 0.0859(5) 0.1305(4) 0.0226(13) Uani 1 1 d . . . . .
H11 H 0.420423 0.031186 0.067857 0.027 Uiso 1 1 calc R . . . .
C10 C 0.3801(5) 0.0641(5) 0.2156(4) 0.0177(12) Uani 1 1 d . . . . .
H10 H 0.331564 -0.004781 0.211192 0.021 Uiso 1 1 calc R . . . .
C25 C 0.0613(6) -0.0012(5) 0.1151(5) 0.0236(14) Uani 1 1 d . . . . .
H25 H 0.044084 -0.066369 0.061644 0.028 Uiso 1 1 calc R . . . .
C6 C 0.3428(7) 0.1728(5) 0.8810(4) 0.0301(16) Uani 1 1 d . . . . .
H6A H 0.426011 0.160471 0.883710 0.045 Uiso 1 1 calc GR . . . .
H6B H 0.288729 0.112855 0.897102 0.045 Uiso 1 1 calc GR . . . .
H6C H 0.338757 0.240895 0.930757 0.045 Uiso 1 1 calc DGR . . . .
C23 C 0.1566(5) 0.1859(5) 0.1784(4) 0.0196(13) Uani 1 1 d . . . . .
H23 H 0.200689 0.250753 0.167569 0.024 Uiso 1 1 calc R . . . .
C24 C 0.1282(5) 0.0926(5) 0.0988(4) 0.0218(13) Uani 1 1 d . . . . .
H24 H 0.154163 0.092587 0.033482 0.026 Uiso 1 1 calc R . . . .
H3 H 0.432(2) 0.416(2) 0.516(2) 0.033 Uiso 1 1 d DR . . . .
H6 H 0.079(2) 0.094(3) 0.5194(15) 0.033 Uiso 1 1 d DR . . . .
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'
Cl Cl 0.1484 0.1585 '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
O4 Ho1 Ni1 35.72(9) . . ?
O4 Ho1 O1 71.49(13) . . ?
O4 Ho1 O7 74.95(13) . . ?
O4 Ho1 O1W 145.12(13) . . ?
O4 Ho1 O10 73.04(13) . . ?
O4 Ho1 O5 65.51(12) . . ?
O4 Ho1 O2 131.24(12) . . ?
O4 Ho1 O9 125.40(13) . . ?
O4 Ho1 O8 82.56(13) . . ?
O4 Ho1 C33 75.73(14) . . ?
O4 Ho1 C31 99.41(15) . . ?
O1 Ho1 Ni1 35.76(9) . . ?
O1 Ho1 O7 73.50(13) . . ?
O1 Ho1 O1W 143.21(13) . . ?
O1 Ho1 O10 75.69(13) . . ?
O1 Ho1 O5 131.36(12) . . ?
O1 Ho1 O2 65.34(13) . . ?
O1 Ho1 O9 87.37(14) . . ?
O1 Ho1 O8 125.08(13) . . ?
O1 Ho1 C33 99.17(15) . . ?
O1 Ho1 C31 80.70(15) . . ?
O7 Ho1 Ni1 70.29(9) . . ?
O7 Ho1 O10 141.03(13) . . ?
O7 Ho1 O5 114.16(13) . . ?
O7 Ho1 O2 72.10(13) . . ?
O7 Ho1 C33 26.79(14) . . ?
O7 Ho1 C31 154.08(14) . . ?
O1W Ho1 Ni1 176.95(10) . . ?
O1W Ho1 O7 106.79(13) . . ?
O1W Ho1 O10 112.18(13) . . ?
O1W Ho1 O5 83.18(13) . . ?
O1W Ho1 O2 79.53(13) . . ?
O1W Ho1 O9 72.56(14) . . ?
O1W Ho1 O8 72.54(14) . . ?
O1W Ho1 C33 90.83(15) . . ?
O1W Ho1 C31 92.32(15) . . ?
O10 Ho1 Ni1 70.75(9) . . ?
O10 Ho1 O5 71.09(13) . . ?
O10 Ho1 O2 115.01(13) . . ?
O10 Ho1 C33 148.35(14) . . ?
O10 Ho1 C31 26.58(14) . . ?
O5 Ho1 Ni1 98.76(9) . . ?
O5 Ho1 C33 91.46(15) . . ?
O5 Ho1 C31 84.84(15) . . ?
O2 Ho1 Ni1 98.54(9) . . ?
O2 Ho1 O5 162.70(12) . . ?
O2 Ho1 C33 89.55(15) . . ?
O2 Ho1 C31 95.05(15) . . ?
O9 Ho1 Ni1 109.31(10) . . ?
O9 Ho1 O7 146.30(13) . . ?
O9 Ho1 O10 52.84(13) . . ?
O9 Ho1 O5 99.35(14) . . ?
O9 Ho1 O2 74.76(13) . . ?
O9 Ho1 O8 144.64(14) . . ?
O9 Ho1 C33 158.77(14) . . ?
O9 Ho1 C31 26.26(14) . . ?
O8 Ho1 Ni1 105.80(10) . . ?
O8 Ho1 O7 53.04(13) . . ?
O8 Ho1 O10 140.75(13) . . ?
O8 Ho1 O5 70.93(13) . . ?
O8 Ho1 O2 104.22(13) . . ?
O8 Ho1 C33 26.35(14) . . ?
O8 Ho1 C31 152.51(15) . . ?
C33 Ho1 Ni1 86.78(11) . . ?
C33 Ho1 C31 174.83(15) . . ?
C31 Ho1 Ni1 90.21(12) . . ?
O4 Ni1 Ho1 41.36(10) . . ?
O4 Ni1 O1 82.86(15) . . ?
O4 Ni1 O3 88.33(15) . . ?
O4 Ni1 O6 95.23(15) . . ?
O4 Ni1 N1 168.36(16) . . ?
O4 Ni1 N2 86.12(17) . . ?
O1 Ni1 Ho1 41.50(10) . . ?
O1 Ni1 O3 95.89(15) . . ?
O1 Ni1 O6 88.50(14) . . ?
O1 Ni1 N1 86.65(17) . . ?
O1 Ni1 N2 167.55(16) . . ?
O3 Ni1 Ho1 92.97(10) . . ?
O3 Ni1 O6 174.67(14) . . ?
O6 Ni1 Ho1 92.33(10) . . ?
N1 Ni1 Ho1 127.98(13) . . ?
N1 Ni1 O3 87.73(17) . . ?
N1 Ni1 O6 89.51(17) . . ?
N2 Ni1 Ho1 127.22(13) . . ?
N2 Ni1 O3 89.54(17) . . ?
N2 Ni1 O6 86.75(16) . . ?
N2 Ni1 N1 104.80(18) . . ?
Ni1 O4 Ho1 102.91(15) . . ?
C16 O4 Ho1 123.8(3) . . ?
C16 O4 Ni1 122.2(3) . . ?
Ni1 O1 Ho1 102.74(15) . . ?
C1 O1 Ho1 122.9(3) . . ?
C1 O1 Ni1 119.3(3) . . ?
Ni1 O3 H3 123.3(18) . . ?
C15 O3 Ni1 118.4(3) . . ?
C15 O3 H3 104.9(17) . . ?
C33 O7 Ho1 92.8(3) . . ?
Ho1 O1W H1WA 110.5 . . ?
Ho1 O1W H1WB 110.1 . . ?
H1WA O1W H1WB 103.5 . . ?
Ni1 O6 H6 124.7(18) . . ?
C28 O6 Ni1 117.9(3) . . ?
C28 O6 H6 105.7(17) . . ?
C31 O10 Ho1 92.9(3) . . ?
C17 O5 Ho1 116.9(3) . . ?
C17 O5 C29 115.7(4) . . ?
C29 O5 Ho1 126.4(3) . . ?
C2 O2 Ho1 115.7(3) . . ?
C2 O2 C6 114.9(4) . . ?
C6 O2 Ho1 128.8(3) . . ?
C31 O9 Ho1 94.7(3) . . ?
H3WA O3W H3WB 109.5 . . ?
H5WA O5W H5WB 104.5 . . ?
C33 O8 Ho1 94.3(3) . . ?
C8 N1 Ni1 123.6(4) . . ?
C8 N1 C9 118.7(5) . . ?
C9 N1 Ni1 117.8(3) . . ?
H2WA O2W H2WB 109.5 . . ?
C22 N2 Ni1 113.5(3) . . ?
C30 N2 Ni1 125.2(4) . . ?
C30 N2 C22 121.2(5) . . ?
O7 C33 Ho1 60.4(3) . . ?
O7 C33 C34 119.8(5) . . ?
O8 C33 Ho1 59.4(3) . . ?
O8 C33 O7 119.4(5) . . ?
O8 C33 C34 120.8(5) . . ?
C34 C33 Ho1 175.1(4) . . ?
H4WA O4W H4WB 109.5 . . ?
C7 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C7 121.1(5) . . ?
N1 C8 H8 117.9 . . ?
N1 C8 C7 124.2(5) . . ?
C7 C8 H8 117.9 . . ?
C5 C7 C8 117.4(5) . . ?
C5 C7 C1 120.0(5) . . ?
C1 C7 C8 122.1(5) . . ?
O6 C28 H28A 109.7 . . ?
O6 C28 H28B 109.7 . . ?
O6 C28 C27 109.9(4) . . ?
H28A C28 H28B 108.2 . . ?
C27 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.5(5) . . ?
C3 C4 H4 120.3 . . ?
O1 C1 C7 124.5(5) . . ?
O1 C1 C2 118.3(5) . . ?
C7 C1 C2 117.1(5) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 H3A 120.2 . . ?
H6WA O6W H6WB 104.5 . . ?
O10 C31 Ho1 60.5(3) . . ?
O10 C31 C32 119.7(5) . . ?
O9 C31 Ho1 59.0(3) . . ?
O9 C31 O10 119.5(5) . . ?
O9 C31 C32 120.8(5) . . ?
C32 C31 Ho1 179.6(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 C16 C17 118.1(5) . . ?
O4 C16 C21 123.5(5) . . ?
C21 C16 C17 118.4(5) . . ?
O5 C17 C16 113.8(4) . . ?
C18 C17 O5 124.3(5) . . ?
C18 C17 C16 121.9(5) . . ?
O2 C2 C1 113.2(5) . . ?
C3 C2 O2 124.1(5) . . ?
C3 C2 C1 122.7(5) . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.1(5) . . ?
C19 C18 H18 120.4 . . ?
C27 C22 N2 116.5(5) . . ?
C23 C22 N2 122.2(5) . . ?
C23 C22 C27 121.2(5) . . ?
C14 C9 N1 115.7(5) . . ?
C10 C9 N1 122.4(5) . . ?
C10 C9 C14 121.9(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(5) . . ?
C20 C19 H19 119.9 . . ?
C9 C14 C15 121.4(5) . . ?
C13 C14 C9 117.7(5) . . ?
C13 C14 C15 120.4(5) . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.4(5) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C20 118.9(5) . . ?
C16 C21 C30 122.5(5) . . ?
C20 C21 C30 118.2(5) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 C14 121.0(6) . . ?
C12 C13 H13 119.5 . . ?
C27 C26 H26 119.3 . . ?
C27 C26 C25 121.4(6) . . ?
C25 C26 H26 119.3 . . ?
N2 C30 C21 124.8(5) . . ?
N2 C30 H30 117.6 . . ?
C21 C30 H30 117.6 . . ?
C22 C27 C28 119.8(5) . . ?
C26 C27 C28 122.2(5) . . ?
C26 C27 C22 118.0(5) . . ?
O3 C15 C14 111.4(4) . . ?
O3 C15 H15A 109.3 . . ?
O3 C15 H15B 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
O5 C29 H29A 109.5 . . ?
O5 C29 H29B 109.5 . . ?
O5 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.4(6) . . ?
C11 C12 H12 119.8 . . ?
C12 C11 H11 119.9 . . ?
C12 C11 C10 120.1(5) . . ?
C10 C11 H11 119.9 . . ?
C9 C10 C11 118.9(5) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C26 C25 H25 120.1 . . ?
C26 C25 C24 119.8(5) . . ?
C24 C25 H25 120.1 . . ?
O2 C6 H6A 109.5 . . ?
O2 C6 H6B 109.5 . . ?
O2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(6) . . ?
C24 C23 H23 120.1 . . ?
C25 C24 H24 120.2 . . ?
C23 C24 C25 119.5(6) . . ?
C23 C24 H24 120.2 . . ?
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
Ho1 Ni1 3.376(3) . ?
Ho1 O4 2.289(4) . ?
Ho1 O1 2.293(4) . ?
Ho1 O7 2.445(4) . ?
Ho1 O1W 2.318(4) . ?
Ho1 O10 2.447(4) . ?
Ho1 O5 2.493(4) . ?
Ho1 O2 2.489(4) . ?
Ho1 O9 2.416(4) . ?
Ho1 O8 2.423(4) . ?
Ho1 C33 2.808(6) . ?
Ho1 C31 2.809(6) . ?
Ni1 O4 2.022(4) . ?
Ni1 O1 2.023(4) . ?
Ni1 O3 2.092(4) . ?
Ni1 O6 2.112(4) . ?
Ni1 N1 2.030(4) . ?
Ni1 N2 2.029(4) . ?
O4 C16 1.332(6) . ?
O1 C1 1.325(6) . ?
O3 C15 1.451(6) . ?
O3 H3 0.889(10) . ?
O7 C33 1.267(7) . ?
O1W H1WA 0.8885 . ?
O1W H1WB 0.8885 . ?
O6 C28 1.436(6) . ?
O6 H6 0.884(10) . ?
O10 C31 1.259(7) . ?
O5 C17 1.380(6) . ?
O5 C29 1.441(6) . ?
O2 C2 1.398(6) . ?
O2 C6 1.432(6) . ?
O9 C31 1.247(6) . ?
O3W H3WA 0.8701 . ?
O3W H3WB 0.8699 . ?
O5W H5WA 0.8702 . ?
O5W H5WB 0.8698 . ?
O8 C33 1.250(7) . ?
N1 C8 1.283(7) . ?
N1 C9 1.429(6) . ?
O2W H2WA 0.8701 . ?
O2W H2WB 0.8700 . ?
N2 C22 1.418(7) . ?
N2 C30 1.284(7) . ?
C33 C34 1.493(8) . ?
O4W H4WA 0.8701 . ?
O4W H4WB 0.8698 . ?
C5 H5 0.9500 . ?
C5 C7 1.397(7) . ?
C5 C4 1.379(8) . ?
C8 H8 0.9500 . ?
C8 C7 1.446(7) . ?
C7 C1 1.400(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.486(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.389(8) . ?
C1 C2 1.406(7) . ?
C3 H3A 0.9500 . ?
C3 C2 1.366(8) . ?
O6W H6WA 0.8701 . ?
O6W H6WB 0.8700 . ?
C31 C32 1.486(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C16 C17 1.408(7) . ?
C16 C21 1.397(7) . ?
C17 C18 1.373(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(8) . ?
C22 C27 1.401(7) . ?
C22 C23 1.376(8) . ?
C9 C14 1.405(7) . ?
C9 C10 1.379(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.360(8) . ?
C14 C13 1.389(7) . ?
C14 C15 1.488(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.411(7) . ?
C21 C30 1.438(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.381(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(8) . ?
C26 C25 1.379(8) . ?
C30 H30 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C11 1.382(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.393(8) . ?
C10 H10 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.392(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.385(8) . ?
C24 H24 0.9500 . ?
