#------------------------------------------------------------------------------
#$Date: 2023-09-05 23:10:24 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286173 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/25/7062593.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_7062593
loop_
_publ_author_name
'Biswas, Mousumi'
'Mavromagoulos, Athanasios'
'Murrie, Mark'
'Ray, Debashis'
_publ_section_title
;
 Self-assembly of Schiff base anions and the trapping of HO−,
 O2− and Piv− bridges in a family of Ni3Ln4 complexes:
 synthesis, structures and magnetic properties
;
_journal_issue                   31
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14868
_journal_page_last               14875
_journal_paper_doi               10.1039/D3NJ01092A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C78 H99 Ho4 N3 Ni3 O31, 2H, 11[H2O]'
_chemical_formula_sum            'C78 H123 Ho4 N3 Ni3 O42'
_chemical_formula_weight         2610.62
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-07-05
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-07-07 deposited with the CCDC.	2023-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   20.033(4)
_cell_length_b                   20.033(4)
_cell_length_c                   15.367(3)
_cell_measurement_reflns_used    9272
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.075
_cell_measurement_theta_min      2.347
_cell_volume                     5340.9(18)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            97643
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.162
_diffrn_reflns_theta_max         25.162
_diffrn_reflns_theta_min         2.348
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    3.524
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       needle
_exptl_crystal_F_000             2596
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6347
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0152P)²+8.4272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0525
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5740
_reflns_number_total             6347
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj01092a2.cif
_cod_data_source_block           complex_3
_cod_depositor_comments
'Adding full bibliography for 7062591--7062593.cif.'
_cod_original_cell_volume        5341(2)
_cod_database_code               7062593
_shelx_shelxl_version_number     2018/3
_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
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C17-C20 \\sim C17-C20A
 with sigma of 0.02
 C17-C19 \\sim C17-C19A
 with sigma of 0.02
 C17-C18 \\sim C17-C18A
 with sigma of 0.02
 C17-C19 \\sim C17-C20 \\sim C17-C18 \\sim C17-C18A \\sim C17-C20A \\sim
C17-C19A \\sim C17-C16
 with sigma of 0.02
 C19-C20 \\sim C19-C18 \\sim C20-C18 \\sim C18A-C20A \\sim C18A-C19A
 with sigma of 0.04
 O11-C26 \\sim O11-C26A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C20A) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C18A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C26) = Uanis(C26A)
4. Rigid body (RIGU) restrains
 C18A, C19A, C20A, C17, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, C18, C20, C17, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
 Fixed Sof: C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C20(0.5) H20A(0.5)
 H20B(0.5) H20C(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C18A(0.5) H18D(0.5)
 H18E(0.5) H18F(0.5) C20A(0.5) H20D(0.5) H20E(0.5) H20F(0.5) C19A(0.5)
 H19D(0.5) H19E(0.5) H19F(0.5)
6.a Ternary CH refined with riding coordinates:
 O9(H9)
6.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C7(H7), C10(H10), C5(H5), C11(H11), C3(H3), C13(H13), C4(H4)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C25(H25A,H25B,H25C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C),
 C18A(H18D,H18E,H18F), C20A(H20D,H20E,H20F), C19A(H19D,H19E,H19F), C26(H26A,
 H26B,H26C), C26A(H26D,H26E,H26F)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 236 electrons were 
found in a volume of 1247Å³ in 1 void per unit cell. 
This is consistent with the presence of 11[H2O] 
per Formula Unit which account for 220 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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 0.63814(2) 0.21030(2) 0.38975(2) 0.03259(5) Uani 1 1 d . . . . .
Ho2 Ho 0.666667 0.333333 0.19997(2) 0.03409(7) Uani 1 3 d S T P . .
Ni1 Ni 0.77473(2) 0.22987(2) 0.24639(3) 0.03686(10) Uani 1 1 d . . . . .
O10 O 0.666667 0.333333 0.3524(2) 0.0330(8) Uani 1 3 d S T P . .
O9 O 0.67104(12) 0.22506(12) 0.24141(13) 0.0343(5) Uani 1 1 d . . . . .
H9 H 0.633746 0.179966 0.208154 0.051 Uiso 1 1 calc R U . . .
O1 O 0.73399(13) 0.18018(13) 0.36326(14) 0.0414(5) Uani 1 1 d . . . . .
O2 O 0.64007(14) 0.08794(14) 0.47726(16) 0.0498(6) Uani 1 1 d . . . . .
O3 O 0.82089(12) 0.33745(12) 0.30439(13) 0.0367(5) Uani 1 1 d . . . . .
O5 O 0.81168(15) 0.26895(15) 0.12477(15) 0.0516(6) Uani 1 1 d . . . . .
O4 O 0.91279(13) 0.45583(13) 0.32819(15) 0.0441(5) Uani 1 1 d . . . . .
O6 O 0.76205(15) 0.34524(15) 0.10575(16) 0.0528(6) Uani 1 1 d . . . . .
O8 O 0.83193(16) 0.37855(15) 0.49954(16) 0.0555(6) Uani 1 1 d . . . . .
O7 O 0.71881(16) 0.27210(17) 0.50173(18) 0.0640(7) Uani 1 1 d . . . . .
N1 N 0.87651(16) 0.23861(16) 0.27889(18) 0.0424(6) Uani 1 1 d . . . . .
C15 C 0.89179(18) 0.39036(19) 0.2974(2) 0.0365(7) Uani 1 1 d . . . . .
O11 O 0.72870(19) 0.11949(16) 0.1881(2) 0.0725(8) Uani 1 1 d D . . . .
C1 C 0.75245(19) 0.13137(19) 0.3975(2) 0.0413(7) Uani 1 1 d . . . . .
C21 C 0.7840(2) 0.3168(2) 0.5349(2) 0.0471(8) Uani 1 1 d . . . . .
C14 C 0.95030(19) 0.3764(2) 0.2524(2) 0.0410(7) Uani 1 1 d . . . . .
C16 C 0.8005(2) 0.3152(2) 0.0811(2) 0.0446(8) Uani 1 1 d D . . . .
C9 C 0.94365(19) 0.3035(2) 0.2449(2) 0.0449(8) Uani 1 1 d . . . . .
C12 C 1.0162(2) 0.4398(2) 0.2204(2) 0.0485(8) Uani 1 1 d . . . . .
H12 H 1.021982 0.488640 0.225822 0.058 Uiso 1 1 calc R U . . .
C7 C 0.8831(2) 0.1905(2) 0.3280(2) 0.0478(8) Uani 1 1 d . . . . .
H7 H 0.931277 0.194437 0.331677 0.057 Uiso 1 1 calc R U . . .
C2 C 0.7015(2) 0.0779(2) 0.4594(2) 0.0470(8) Uani 1 1 d . . . . .
C6 C 0.8212(2) 0.1308(2) 0.3780(2) 0.0470(8) Uani 1 1 d . . . . .
C22 C 0.8030(2) 0.2926(2) 0.6216(2) 0.0487(8) Uani 1 1 d . . . . .
C8 C 0.5915(3) 0.0423(3) 0.5481(3) 0.0698(12) Uani 1 1 d . . . . .
H8A H 0.621858 0.053186 0.599996 0.105 Uiso 1 1 calc R U . . .
H8B H 0.568733 -0.011421 0.534041 0.105 Uiso 1 1 calc R U . . .
H8C H 0.551554 0.054712 0.557323 0.105 Uiso 1 1 calc R U . . .
C10 C 1.0014(2) 0.2956(2) 0.2048(3) 0.0635(11) Uani 1 1 d . . . . .
H10 H 0.996475 0.247122 0.199397 0.076 Uiso 1 1 calc R U . . .
C5 C 0.8338(3) 0.0745(2) 0.4186(3) 0.0680(12) Uani 1 1 d . . . . .
H5 H 0.878872 0.073663 0.406356 0.082 Uiso 1 1 calc R U . . .
C25 C 0.8222(4) 0.2298(3) 0.6037(4) 0.106(2) Uani 1 1 d . . . . .
H25A H 0.778843 0.186854 0.576446 0.159 Uiso 1 1 calc R U . . .
H25B H 0.833727 0.213352 0.657479 0.159 Uiso 1 1 calc R U . . .
H25C H 0.866034 0.249289 0.565764 0.159 Uiso 1 1 calc R U . . .
C11 C 1.0738(2) 0.4316(3) 0.1805(3) 0.0640(11) Uani 1 1 d . . . . .
H11 H 1.117496 0.474636 0.159020 0.077 Uiso 1 1 calc R U . . .
C3 C 0.7157(3) 0.0241(2) 0.4967(3) 0.0672(12) Uani 1 1 d . . . . .
H3 H 0.681006 -0.010921 0.536663 0.081 Uiso 1 1 calc R U . . .
C13 C 1.0659(2) 0.3597(3) 0.1729(3) 0.0729(13) Uani 1 1 d . . . . .
H13 H 1.104527 0.354212 0.146044 0.087 Uiso 1 1 calc R U . . .
C23 C 0.8702(3) 0.3599(3) 0.6663(3) 0.0835(15) Uani 1 1 d . . . . .
H23A H 0.914881 0.379824 0.629562 0.125 Uiso 1 1 calc R U . . .
H23B H 0.880707 0.342971 0.720417 0.125 Uiso 1 1 calc R U . . .
H23C H 0.857684 0.399506 0.677264 0.125 Uiso 1 1 calc R U . . .
C17 C 0.8384(3) 0.3374(3) -0.0086(2) 0.0669(11) Uani 1 1 d D . . . .
C4 C 0.7820(3) 0.0217(3) 0.4749(4) 0.0799(15) Uani 1 1 d . . . . .
H4 H 0.790769 -0.015887 0.498827 0.096 Uiso 1 1 calc R U . . .
C24 C 0.7332(3) 0.2610(4) 0.6817(3) 0.1023(19) Uani 1 1 d . . . . .
H24A H 0.721849 0.301182 0.694941 0.153 Uiso 1 1 calc R U . . .
H24B H 0.744113 0.242853 0.734636 0.153 Uiso 1 1 calc R U . . .
H24C H 0.689560 0.219244 0.653450 0.153 Uiso 1 1 calc R U . . .
C19 C 0.8042(11) 0.3748(10) -0.0633(11) 0.117(6) Uani 0.5 1 d D . P A 1
H19A H 0.817162 0.423893 -0.038707 0.176 Uiso 0.5 1 calc R U P A 1
H19B H 0.749125 0.342424 -0.064794 0.176 Uiso 0.5 1 calc R U P A 1
H19C H 0.824271 0.382019 -0.121383 0.176 Uiso 0.5 1 calc R U P A 1
C20 C 0.8177(9) 0.2613(6) -0.0567(6) 0.104(4) Uani 0.5 1 d D . P A 1
H20A H 0.762646 0.229550 -0.060275 0.156 Uiso 0.5 1 calc R U P A 1
H20B H 0.838472 0.234439 -0.025271 0.156 Uiso 0.5 1 calc R U P A 1
H20C H 0.839058 0.272924 -0.114308 0.156 Uiso 0.5 1 calc R U P A 1
C18 C 0.9230(5) 0.3840(11) -0.0012(8) 0.126(5) Uani 0.5 1 d D U P A 1
H18A H 0.936653 0.431265 0.028655 0.190 Uiso 0.5 1 calc R U P A 1
H18B H 0.945399 0.395449 -0.058319 0.190 Uiso 0.5 1 calc R U P A 1
H18C H 0.941875 0.355770 0.030833 0.190 Uiso 0.5 1 calc R U P A 1
C18A C 0.8903(11) 0.3053(13) -0.0248(11) 0.158(6) Uani 0.5 1 d D U P A 2
H18D H 0.910307 0.317823 -0.082918 0.236 Uiso 0.5 1 calc R U P A 2
H18E H 0.861738 0.250333 -0.017894 0.236 Uiso 0.5 1 calc R U P A 2
H18F H 0.932112 0.327125 0.016061 0.236 Uiso 0.5 1 calc R U P A 2
C20A C 0.7850(10) 0.3341(12) -0.0754(11) 0.117(6) Uani 0.5 1 d D U P A 2
H20D H 0.746204 0.281346 -0.085263 0.176 Uiso 0.5 1 calc R U P A 2
H20E H 0.812732 0.355887 -0.128508 0.176 Uiso 0.5 1 calc R U P A 2
H20F H 0.761062 0.362738 -0.056478 0.176 Uiso 0.5 1 calc R U P A 2
C19A C 0.8957(9) 0.4263(6) 0.0017(9) 0.126(5) Uani 0.5 1 d D U P A 2
H19D H 0.932417 0.434713 0.046638 0.190 Uiso 0.5 1 calc R U P A 2
H19E H 0.867410 0.451591 0.017032 0.190 Uiso 0.5 1 calc R U P A 2
H19F H 0.922342 0.446852 -0.052237 0.190 Uiso 0.5 1 calc R U P A 2
C26 C 0.6710(5) 0.0482(5) 0.2127(7) 0.160(4) Uani 0.837(9) 1 d D . P B 1
H26A H 0.643884 0.053176 0.261479 0.240 Uiso 0.837(9) 1 calc R U P B 1
H26B H 0.692744 0.016726 0.228839 0.240 Uiso 0.837(9) 1 calc R U P B 1
H26C H 0.635902 0.024495 0.165096 0.240 Uiso 0.837(9) 1 calc R U P B 1
C26A C 0.708(3) 0.114(3) 0.1040(16) 0.160(4) Uani 0.163(9) 1 d D . P B 2
H26D H 0.724203 0.082025 0.073949 0.240 Uiso 0.163(9) 1 calc R U P B 2
H26E H 0.733188 0.164313 0.078298 0.240 Uiso 0.163(9) 1 calc R U P B 2
H26F H 0.653565 0.091337 0.099680 0.240 Uiso 0.163(9) 1 calc R U P B 2
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
O10 Ho1 O9 73.76(9) . . ?
O10 Ho1 O1 116.07(6) . . ?
O10 Ho1 O2 161.06(8) . . ?
O10 Ho1 O3 80.22(6) . 3_665 ?
O10 Ho1 O4 129.56(8) . 3_665 ?
O10 Ho1 O8 107.42(9) . 3_665 ?
O9 Ho1 O2 116.62(7) . . ?
O9 Ho1 O3 72.89(7) . 3_665 ?
O9 Ho1 O4 77.19(8) . 3_665 ?
O1 Ho1 O9 69.26(7) . . ?
O1 Ho1 O2 58.87(7) . . ?
O1 Ho1 O3 131.21(7) . 3_665 ?
O1 Ho1 O4 89.92(8) . 3_665 ?
O3 Ho1 O2 117.35(7) 3_665 . ?
O4 Ho1 O2 69.35(8) 3_665 . ?
O4 Ho1 O3 51.97(7) 3_665 3_665 ?
O8 Ho1 O9 150.79(8) 3_665 . ?
O8 Ho1 O1 129.76(8) 3_665 . ?
O8 Ho1 O2 71.75(8) 3_665 . ?
O8 Ho1 O3 78.53(8) 3_665 3_665 ?
O8 Ho1 O4 80.64(9) 3_665 3_665 ?
O7 Ho1 O10 82.93(10) . . ?
O7 Ho1 O9 126.23(9) . . ?
O7 Ho1 O1 79.50(9) . . ?
O7 Ho1 O2 78.21(9) . . ?
O7 Ho1 O3 149.17(8) . 3_665 ?
O7 Ho1 O4 146.66(9) . 3_665 ?
O7 Ho1 O8 82.19(10) . 3_665 ?
O10 Ho2 Ho1 37.459(8) . . ?
O9 Ho2 Ho1 101.08(5) 2_655 . ?
O9 Ho2 Ho1 38.31(5) . . ?
O9 Ho2 Ho1 86.23(5) 3_665 . ?
O9 Ho2 O10 73.96(5) 3_665 . ?
O9 Ho2 O10 73.95(5) . . ?
O9 Ho2 O10 73.96(5) 2_655 . ?
O9 Ho2 O9 112.67(4) 2_655 3_665 ?
O9 Ho2 O9 112.67(4) . 3_665 ?
O9 Ho2 O9 112.67(4) . 2_655 ?
O9 Ho2 O6 75.37(8) 3_665 2_655 ?
O9 Ho2 O6 81.47(8) 3_665 3_665 ?
O9 Ho2 O6 156.93(8) 3_665 . ?
O9 Ho2 O6 156.93(8) 2_655 3_665 ?
O9 Ho2 O6 75.37(8) 2_655 . ?
O9 Ho2 O6 81.47(8) 2_655 2_655 ?
O9 Ho2 O6 156.93(8) . 2_655 ?
O9 Ho2 O6 75.37(8) . 3_665 ?
O9 Ho2 O6 81.48(8) . . ?
O6 Ho2 Ho1 97.88(7) 3_665 . ?
O6 Ho2 Ho1 114.17(6) . . ?
O6 Ho2 Ho1 160.80(7) 2_655 . ?
O6 Ho2 O10 128.76(7) 2_655 . ?
O6 Ho2 O10 128.76(7) 3_665 . ?
O6 Ho2 O10 128.76(7) . . ?
O6 Ho2 O6 84.96(10) 3_665 2_655 ?
O6 Ho2 O6 84.96(10) . 3_665 ?
O6 Ho2 O6 84.96(10) . 2_655 ?
O9 Ni1 O3 88.82(8) . . ?
O9 Ni1 O11 91.91(11) . . ?
O1 Ni1 O9 81.85(8) . . ?
O1 Ni1 O3 89.44(9) . . ?
O1 Ni1 O5 174.31(10) . . ?
O1 Ni1 N1 87.97(10) . . ?
O1 Ni1 O11 90.20(11) . . ?
O3 Ni1 O11 179.13(12) . . ?
O5 Ni1 O9 98.71(9) . . ?
O5 Ni1 O3 96.22(10) . . ?
O5 Ni1 N1 92.11(11) . . ?
O5 Ni1 O11 84.12(12) . . ?
N1 Ni1 O9 167.67(10) . . ?
N1 Ni1 O3 84.11(10) . . ?
N1 Ni1 O11 95.08(12) . . ?
Ho1 O10 Ho1 114.03(6) 2_655 3_665 ?
Ho1 O10 Ho1 114.03(6) . 2_655 ?
Ho1 O10 Ho1 114.03(6) . 3_665 ?
Ho1 O10 Ho2 104.40(8) 2_655 . ?
Ho1 O10 Ho2 104.40(8) . . ?
Ho1 O10 Ho2 104.40(8) 3_665 . ?
Ho1 O9 H9 110.7 . . ?
Ho2 O9 Ho1 104.25(8) . . ?
Ho2 O9 H9 110.7 . . ?
Ni1 O9 Ho1 100.67(8) . . ?
Ni1 O9 Ho2 119.00(9) . . ?
Ni1 O9 H9 110.7 . . ?
Ni1 O1 Ho1 102.20(9) . . ?
C1 O1 Ho1 134.5(2) . . ?
C1 O1 Ni1 121.8(2) . . ?
C2 O2 Ho1 115.88(19) . . ?
C2 O2 C8 115.4(3) . . ?
C8 O2 Ho1 127.9(2) . . ?
Ni1 O3 Ho1 144.84(10) . 2_655 ?
C15 O3 Ho1 91.10(18) . 2_655 ?
C15 O3 Ni1 123.83(19) . . ?
C16 O5 Ni1 128.1(2) . . ?
C15 O4 Ho1 97.72(19) . 2_655 ?
C16 O6 Ho2 144.7(2) . . ?
C21 O8 Ho1 118.3(2) . 2_655 ?
C21 O7 Ho1 153.9(3) . . ?
C9 N1 Ni1 116.1(2) . . ?
C7 N1 Ni1 124.0(2) . . ?
C7 N1 C9 119.9(3) . . ?
O3 C15 Ho1 62.44(15) . 2_655 ?
O3 C15 C14 121.9(3) . . ?
O4 C15 Ho1 56.75(16) . 2_655 ?
O4 C15 O3 119.1(3) . . ?
O4 C15 C14 118.9(3) . . ?
C14 C15 Ho1 175.5(2) . 2_655 ?
C26 O11 Ni1 132.3(4) . . ?
C26A O11 Ni1 117(2) . . ?
O1 C1 C2 117.8(3) . . ?
O1 C1 C6 124.0(3) . . ?
C2 C1 C6 118.2(3) . . ?
O8 C21 O7 122.5(3) . . ?
O8 C21 C22 120.1(3) . . ?
O7 C21 C22 117.4(3) . . ?
C9 C14 C15 123.6(3) . . ?
C12 C14 C15 117.9(3) . . ?
C12 C14 C9 118.4(3) . . ?
O5 C16 C17 116.9(3) . . ?
O6 C16 O5 125.1(3) . . ?
O6 C16 C17 118.0(3) . . ?
C14 C9 N1 118.4(3) . . ?
C10 C9 N1 121.3(3) . . ?
C10 C9 C14 120.3(3) . . ?
C14 C12 H12 119.4 . . ?
C11 C12 C14 121.1(4) . . ?
C11 C12 H12 119.4 . . ?
N1 C7 H7 117.6 . . ?
N1 C7 C6 124.7(3) . . ?
C6 C7 H7 117.6 . . ?
O2 C2 C1 112.7(3) . . ?
O2 C2 C3 125.9(3) . . ?
C3 C2 C1 121.4(4) . . ?
C1 C6 C7 122.8(3) . . ?
C1 C6 C5 118.4(3) . . ?
C5 C6 C7 118.3(3) . . ?
C25 C22 C21 108.2(3) . . ?
C25 C22 C24 109.1(4) . . ?
C23 C22 C21 111.4(3) . . ?
C23 C22 C25 110.0(4) . . ?
C23 C22 C24 108.5(4) . . ?
C24 C22 C21 109.6(3) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C10 H10 120.0 . . ?
C13 C10 C9 119.9(4) . . ?
C13 C10 H10 120.0 . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 121.9(4) . . ?
C4 C5 H5 119.0 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C12 C11 H11 120.1 . . ?
C13 C11 C12 119.8(4) . . ?
C13 C11 H11 120.1 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C10 C13 H13 119.7 . . ?
C11 C13 C10 120.5(4) . . ?
C11 C13 H13 119.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C17 C20 107.1(5) . . ?
C16 C17 C19A 102.3(6) . . ?
C19 C17 C16 111.5(9) . . ?
C19 C17 C20 105.0(8) . . ?
C18 C17 C16 111.1(6) . . ?
C18 C17 C19 113.2(10) . . ?
C18 C17 C20 108.5(8) . . ?
C18A C17 C16 112.1(6) . . ?
C18A C17 C19A 103.5(9) . . ?
C20A C17 C16 112.0(9) . . ?
C20A C17 C18A 121.0(10) . . ?
C20A C17 C19A 103.1(10) . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
O11 C26 H26A 109.5 . . ?
O11 C26 H26B 109.5 . . ?
O11 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O11 C26A H26D 109.5 . . ?
O11 C26A H26E 109.5 . . ?
O11 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
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 O10 2.3069(9) . ?
Ho1 O9 2.350(2) . ?
Ho1 O1 2.319(2) . ?
Ho1 O2 2.813(2) . ?
Ho1 O3 2.554(2) 3_665 ?
Ho1 O4 2.431(2) 3_665 ?
Ho1 O8 2.318(2) 3_665 ?
Ho1 O7 2.259(2) . ?
Ho2 O10 2.342(3) . ?
Ho2 O9 2.304(2) 3_665 ?
Ho2 O9 2.304(2) . ?
Ho2 O9 2.304(2) 2_655 ?
Ho2 O6 2.313(2) 2_655 ?
Ho2 O6 2.313(2) . ?
Ho2 O6 2.313(2) 3_665 ?
Ni1 O9 2.032(2) . ?
Ni1 O1 2.018(2) . ?
Ni1 O3 2.074(2) . ?
Ni1 O5 2.018(2) . ?
Ni1 N1 2.020(3) . ?
Ni1 O11 2.122(3) . ?
O9 H9 0.9800 . ?
O1 C1 1.316(4) . ?
O2 C2 1.369(4) . ?
O2 C8 1.441(4) . ?
O3 C15 1.283(4) . ?
O5 C16 1.252(4) . ?
O4 C15 1.253(4) . ?
O6 C16 1.251(4) . ?
O8 C21 1.250(4) . ?
O7 C21 1.263(4) . ?
N1 C9 1.423(4) . ?
N1 C7 1.282(4) . ?
C15 C14 1.503(4) . ?
O11 C26 1.367(9) . ?
O11 C26A 1.34(2) . ?
C1 C2 1.415(5) . ?
C1 C6 1.416(5) . ?
C21 C22 1.531(5) . ?
C14 C9 1.403(5) . ?
C14 C12 1.386(5) . ?
C16 C17 1.529(5) . ?
C9 C10 1.387(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.385(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.441(5) . ?
C2 C3 1.371(5) . ?
C6 C5 1.417(5) . ?
C22 C25 1.512(6) . ?
C22 C23 1.512(5) . ?
C22 C24 1.526(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C13 1.379(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.359(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C13 1.374(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(6) . ?
C13 H13 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C17 C19 1.501(11) . ?
C17 C20 1.552(9) . ?
C17 C18 1.474(10) . ?
C17 C18A 1.490(10) . ?
C17 C20A 1.459(11) . ?
C17 C19A 1.571(10) . ?
C4 H4 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ho1 O1 C1 C2 7.2(5) . . . . ?
Ho1 O1 C1 C6 -170.7(2) . . . . ?
Ho1 O2 C2 C1 -1.3(4) . . . . ?
Ho1 O2 C2 C3 177.5(3) . . . . ?
Ho1 O3 C15 O4 -2.2(3) 2_655 . . . ?
Ho1 O3 C15 C14 178.6(3) 2_655 . . . ?
Ho1 O4 C15 O3 2.4(3) 2_655 . . . ?
Ho1 O4 C15 C14 -178.4(2) 2_655 . . . ?
Ho1 O8 C21 O7 15.8(5) 2_655 . . . ?
Ho1 O8 C21 C22 -164.2(2) 2_655 . . . ?
Ho1 O7 C21 O8 39.8(8) . . . . ?
Ho1 O7 C21 C22 -140.2(5) . . . . ?
Ho2 O6 C16 O5 -22.2(7) . . . . ?
Ho2 O6 C16 C17 159.0(3) . . . . ?
Ni1 O1 C1 C2 -156.1(2) . . . . ?
Ni1 O1 C1 C6 25.9(4) . . . . ?
Ni1 O3 C15 Ho1 175.8(2) . . . 2_655 ?
Ni1 O3 C15 O4 173.6(2) . . . . ?
Ni1 O3 C15 C14 -5.6(4) . . . . ?
Ni1 O5 C16 O6 -1.3(5) . . . . ?
Ni1 O5 C16 C17 177.5(3) . . . . ?
Ni1 N1 C9 C14 47.6(4) . . . . ?
Ni1 N1 C9 C10 -132.1(3) . . . . ?
Ni1 N1 C7 C6 -10.3(5) . . . . ?
O1 C1 C2 O2 -2.5(5) . . . . ?
O1 C1 C2 C3 178.6(4) . . . . ?
O1 C1 C6 C7 9.0(6) . . . . ?
O1 C1 C6 C5 -179.3(4) . . . . ?
O2 C2 C3 C4 -177.8(4) . . . . ?
O3 C15 C14 C9 -25.9(5) . . . . ?
O3 C15 C14 C12 157.5(3) . . . . ?
O5 C16 C17 C19 164.5(8) . . . . ?
O5 C16 C17 C20 50.2(7) . . . . ?
O5 C16 C17 C18 -68.2(10) . . . . ?
O5 C16 C17 C18A -6.2(11) . . . . ?
O5 C16 C17 C20A 133.7(9) . . . . ?
O5 C16 C17 C19A -116.5(8) . . . . ?
O4 C15 C14 C9 155.0(3) . . . . ?
O4 C15 C14 C12 -21.6(5) . . . . ?
O6 C16 C17 C19 -16.6(9) . . . . ?
O6 C16 C17 C20 -130.9(7) . . . . ?
O6 C16 C17 C18 110.8(10) . . . . ?
O6 C16 C17 C18A 172.7(11) . . . . ?
O6 C16 C17 C20A -47.4(10) . . . . ?
O6 C16 C17 C19A 62.4(8) . . . . ?
O8 C21 C22 C25 -104.0(5) . . . . ?
O8 C21 C22 C23 17.0(5) . . . . ?
O8 C21 C22 C24 137.1(4) . . . . ?
O7 C21 C22 C25 76.0(5) . . . . ?
O7 C21 C22 C23 -163.0(4) . . . . ?
O7 C21 C22 C24 -42.9(5) . . . . ?
N1 C9 C10 C13 -179.6(4) . . . . ?
N1 C7 C6 C1 -17.9(6) . . . . ?
N1 C7 C6 C5 170.3(4) . . . . ?
C15 C14 C9 N1 2.4(5) . . . . ?
C15 C14 C9 C10 -177.9(3) . . . . ?
C15 C14 C12 C11 178.0(3) . . . . ?
C1 C2 C3 C4 0.9(7) . . . . ?
C1 C6 C5 C4 0.1(7) . . . . ?
C14 C9 C10 C13 0.7(6) . . . . ?
C14 C12 C11 C13 -0.5(6) . . . . ?
C9 N1 C7 C6 168.7(3) . . . . ?
C9 C14 C12 C11 1.2(5) . . . . ?
C9 C10 C13 C11 0.0(7) . . . . ?
C12 C14 C9 N1 179.0(3) . . . . ?
C12 C14 C9 C10 -1.3(5) . . . . ?
C12 C11 C13 C10 -0.1(7) . . . . ?
C7 N1 C9 C14 -131.5(4) . . . . ?
C7 N1 C9 C10 48.8(5) . . . . ?
C7 C6 C5 C4 172.2(5) . . . . ?
C2 C1 C6 C7 -168.9(3) . . . . ?
C2 C1 C6 C5 2.8(5) . . . . ?
C2 C3 C4 C5 2.1(8) . . . . ?
C6 C1 C2 O2 175.5(3) . . . . ?
C6 C1 C2 C3 -3.4(6) . . . . ?
C6 C5 C4 C3 -2.6(8) . . . . ?
C8 O2 C2 C1 -172.1(3) . . . . ?
C8 O2 C2 C3 6.7(6) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.957 1246.7 235.5 '22 H2O'
2 0.333 0.667 0.187 7.2 0.0 ?
3 0.667 0.333 0.813 7.2 0.0 ?
