#------------------------------------------------------------------------------
#$Date: 2020-07-06 05:11:23 +0200 (lun 06 de jul de 2020) $
#$Revision: 253909 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/44/7704422.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_7704422
loop_
_publ_author_name
'Bhanja, Avik'
'Moreno-Pineda, Eufemio'
'Herchel, Radovan'
'Wernsdorfer, Wolfgang'
'Ray, Debashis'
_publ_section_title
;
 Self-assembled octanuclear [Ni₅Ln₃] (Ln = Dy, Tb
 and Ho) complexes: synthesis, coordination induced ligand hydrolysis,
 structure and magnetism.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7968
_journal_page_last               7976
_journal_paper_doi               10.1039/d0dt01675f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C80 H94 Ho3 N4 Ni5 O36, 7(H2O), NO3'
_chemical_formula_sum            'C80 H108 Ho3 N5 Ni5 O46'
_chemical_formula_weight         2663.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-05-04
_audit_creation_method
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-05-08 deposited with the CCDC.	2020-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.081(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.15(3)
_cell_length_b                   23.57(4)
_cell_length_c                   20.37(3)
_cell_measurement_reflns_used    8079
_cell_measurement_temperature    114(2)
_cell_measurement_theta_max      20.547
_cell_measurement_theta_min      2.454
_cell_volume                     10575(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       SMART
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      114.51
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_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  0.1000
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            67620
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.654
_diffrn_reflns_theta_min         1.676
_exptl_absorpt_coefficient_mu    3.175
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1297 before and 0.0749 after correction.
The Ratio of minimum to maximum transmission is 0.7790.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       needle
_exptl_crystal_F_000             5304
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   0.745
_exptl_transmission_factor_min   0.581
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         10842
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0386P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0920
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8078
_reflns_number_total             10842
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01675f2.cif
_cod_data_source_block           Complex3
_cod_depositor_comments
'Adding full bibliography for 7704420--7704422.cif.'
_cod_original_cell_volume        10574(27)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7704422
_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, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C22-C21 = C22-C21A = C21A-C20A = C21-C20 = C20A-C19A = C20-C19 = C19A-C18 =
 C19-C18 = C23-C18
 1.39 with sigma of 0.02
 O17-H17B = O17-H17A
 0.85 with sigma of 0.02
 O18-H18B = O18-H18A
 0.85 with sigma of 0.02
 O3N-N1N = O4N-N1N = O2N-N1N
 1.24 with sigma of 0.02
 O12-H12
 0.85 with sigma of 0.02
 O15-H15
 0.85 with sigma of 0.02
 O14-H14
 0.85 with sigma of 0.02
 O13-H13
 0.85 with sigma of 0.02
 O3N-N1N = O2N-N1N = O4N-N1N
 1.24 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C19 \\sim C20 \\sim C21 \\sim C19A \\sim C20A \\sim C21A: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
O2N \\sim O3N \\sim O4N \\sim N1N: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
4. Others
 Fixed Sof: C19(0.5) H19(0.5) C20(0.5) H20(0.5) C21(0.5) H21(0.5) C19A(0.5)
 H19A(0.5) C20A(0.5) H20A(0.5) C21A(0.5) H21A(0.5) O2N(0.5) O3N(0.5) O4N(0.5)
 N1N(0.5) O6W(0.5)
5.a Free rotating group:
 O2W(H2WA,H2WB), O1W(H1WA,H1WB)
5.b Rotating group:
 O16(H16A,H16B)
5.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C25(H25A,H25B)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C12(H12A), C13(H13A), C24(H24),
 C27(H27), C28(H28), C29(H29), C35(H35), C36(H36), C37(H37), C40(H40), C19(H19),
  C20(H20), C21(H21), C19A(H19A), C20A(H20A), C21A(H21A)
5.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16C,H16D,H16E), C17(H17C,H17D,H17E), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Ho1 Ho 0.13703(2) 0.41860(2) 0.28212(2) 0.01895(7) Uani 1 1 d . . . . .
Ho2 Ho 0.000000 0.51164(2) 0.250000 0.01814(9) Uani 1 2 d S T P . .
Ni1 Ni 0.14418(3) 0.55072(3) 0.21248(3) 0.02258(16) Uani 1 1 d . . . . .
Ni2 Ni 0.10992(3) 0.27552(3) 0.26451(3) 0.02065(16) Uani 1 1 d . . . . .
Ni3 Ni 0.000000 0.36057(4) 0.250000 0.0179(2) Uani 1 2 d S T P . .
O1 O 0.31867(17) 0.46364(16) 0.1695(2) 0.0377(10) Uani 1 1 d . . . . .
O2 O 0.21555(16) 0.51447(15) 0.17865(19) 0.0298(9) Uani 1 1 d . . . . .
O2W O 0.0719(2) 0.33396(19) 0.4403(2) 0.0499(12) Uani 1 1 d G . . . .
H2WA H 0.039829 0.312862 0.441110 0.075 Uiso 1 1 d G U . . .
H2WB H 0.057586 0.368020 0.433128 0.075 Uiso 1 1 d G U . . .
O3 O 0.06948(15) 0.58672(13) 0.24766(17) 0.0226(8) Uani 1 1 d . . . . .
O4 O 0.06755(17) 0.64810(14) 0.35876(18) 0.0314(9) Uani 1 1 d . . . . .
O5 O 0.24615(15) 0.40515(14) 0.33057(18) 0.0260(9) Uani 1 1 d . . . . .
O6 O 0.15888(14) 0.33154(13) 0.32500(17) 0.0223(8) Uani 1 1 d . . . . .
O7 O 0.05635(16) 0.22651(14) 0.20469(17) 0.0256(8) Uani 1 1 d . . . . .
O8 O -0.00534(19) 0.17973(18) 0.1048(2) 0.0478(12) Uani 1 1 d . . . . .
O9 O 0.20424(17) 0.60954(15) 0.2708(2) 0.0334(10) Uani 1 1 d . . . . .
O10 O 0.16497(15) 0.51010(14) 0.30096(17) 0.0232(8) Uani 1 1 d . . . . .
O11 O 0.14136(16) 0.43391(15) 0.39957(18) 0.0270(9) Uani 1 1 d . . . . .
O12 O 0.08724(15) 0.48101(14) 0.20228(17) 0.0207(8) Uani 1 1 d D . . . .
O13 O 0.03860(15) 0.42695(14) 0.30569(17) 0.0194(8) Uani 1 1 d D . . . .
H13 H 0.026(2) 0.424(2) 0.3435(15) 0.029 Uiso 1 1 d D U . . .
O14 O 0.08162(15) 0.35145(13) 0.21884(17) 0.0182(8) Uani 1 1 d D . . . .
H14 H 0.088(2) 0.352(2) 0.1778(12) 0.027 Uiso 1 1 d D U . . .
O15 O 0.03424(15) 0.29473(14) 0.31651(18) 0.0212(8) Uani 1 1 d D . . . .
H15 H 0.0062(17) 0.2730(18) 0.319(3) 0.032 Uiso 1 1 d D U . . .
O16 O 0.19774(16) 0.40777(15) 0.19448(18) 0.0287(9) Uani 1 1 d . . . . .
H16A H 0.229712 0.384664 0.206039 0.043 Uiso 1 1 d R U . . .
H16B H 0.216013 0.440784 0.185400 0.043 Uiso 1 1 d R U . . .
O17 O -0.03336(18) 0.53669(15) 0.14010(19) 0.0277(9) Uani 1 1 d D . . . .
H17A H -0.026(3) 0.526(2) 0.1018(15) 0.042 Uiso 1 1 d D U . . .
H17B H -0.049(2) 0.5699(13) 0.139(3) 0.042 Uiso 1 1 d D U . . .
O18 O 0.17577(18) 0.26128(16) 0.2019(2) 0.0308(9) Uani 1 1 d D . . . .
H18A H 0.203(2) 0.2867(19) 0.207(3) 0.046 Uiso 1 1 d D U . . .
H18B H 0.161(3) 0.261(3) 0.1618(13) 0.046 Uiso 1 1 d D U . . .
N1 N 0.1330(2) 0.59908(17) 0.1310(2) 0.0247(10) Uani 1 1 d . . . . .
N2 N 0.1367(2) 0.21011(17) 0.3236(2) 0.0251(10) Uani 1 1 d . . . . .
C1 C 0.3747(3) 0.4355(3) 0.1646(4) 0.0492(19) Uani 1 1 d . . . . .
H1A H 0.372783 0.415179 0.122429 0.074 Uiso 1 1 calc R U . . .
H1B H 0.382399 0.408462 0.201018 0.074 Uiso 1 1 calc R U . . .
H1C H 0.407573 0.463505 0.166823 0.074 Uiso 1 1 calc R U . . .
C2 C 0.3022(3) 0.5049(2) 0.1235(3) 0.0318(14) Uani 1 1 d . . . . .
C3 C 0.3363(3) 0.5204(2) 0.0737(3) 0.0327(14) Uani 1 1 d . . . . .
H3 H 0.374223 0.502419 0.069995 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3152(3) 0.5626(2) 0.0286(3) 0.0330(14) Uani 1 1 d . . . . .
H4 H 0.338607 0.573038 -0.005947 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2609(3) 0.5887(2) 0.0343(3) 0.0335(14) Uani 1 1 d . . . . .
H5 H 0.246543 0.616930 0.003221 0.040 Uiso 1 1 calc R U . . .
C6 C 0.2259(2) 0.5743(2) 0.0859(3) 0.0236(12) Uani 1 1 d . . . . .
C7 C 0.2463(2) 0.5316(2) 0.1314(3) 0.0292(13) Uani 1 1 d . . . . .
C8 C 0.1695(3) 0.6040(2) 0.0878(3) 0.0295(13) Uani 1 1 d . . . . .
H8 H 0.158513 0.630112 0.053027 0.035 Uiso 1 1 calc R U . . .
C9 C 0.0793(3) 0.6361(2) 0.1241(3) 0.0307(13) Uani 1 1 d . . . . .
H9A H 0.042080 0.612685 0.117007 0.037 Uiso 1 1 calc R U . . .
H9B H 0.080714 0.661074 0.085232 0.037 Uiso 1 1 calc R U . . .
C10 C 0.0771(2) 0.6720(2) 0.1852(3) 0.0262(13) Uani 1 1 d . . . . .
C11 C 0.0807(2) 0.7316(2) 0.1827(3) 0.0340(14) Uani 1 1 d . . . . .
H11 H 0.083585 0.749989 0.141612 0.041 Uiso 1 1 calc R U . . .
C12 C 0.0800(3) 0.7632(2) 0.2388(3) 0.0367(15) Uani 1 1 d . . . . .
H12A H 0.082146 0.803396 0.236823 0.044 Uiso 1 1 calc R U . . .
C13 C 0.0761(3) 0.7365(2) 0.2984(3) 0.0324(14) Uani 1 1 d . . . . .
H13A H 0.076292 0.758278 0.337634 0.039 Uiso 1 1 calc R U . . .
C14 C 0.0718(2) 0.6776(2) 0.3013(3) 0.0286(13) Uani 1 1 d . . . . .
C15 C 0.0718(2) 0.6446(2) 0.2446(3) 0.0257(13) Uani 1 1 d . . . . .
C16 C 0.0700(3) 0.6798(3) 0.4194(3) 0.0457(17) Uani 1 1 d . . . . .
H16C H 0.107428 0.702243 0.424893 0.069 Uiso 1 1 calc R U . . .
H16D H 0.069436 0.653470 0.456582 0.069 Uiso 1 1 calc R U . . .
H16E H 0.034848 0.705139 0.417956 0.069 Uiso 1 1 calc R U . . .
C17 C -0.0370(3) 0.1562(3) 0.0473(4) 0.072(3) Uani 1 1 d . . . . .
H17C H -0.057149 0.186610 0.020388 0.108 Uiso 1 1 calc R U . . .
H17D H -0.067479 0.129279 0.059793 0.108 Uiso 1 1 calc R U . . .
H17E H -0.008318 0.136461 0.021764 0.108 Uiso 1 1 calc R U . . .
C18 C 0.0261(3) 0.1427(2) 0.1480(3) 0.0439(17) Uani 1 1 d D . . . .
C22 C 0.0954(3) 0.1360(2) 0.2473(3) 0.0385(16) Uani 1 1 d D . . . .
C23 C 0.0598(3) 0.1705(2) 0.2018(3) 0.0321(14) Uani 1 1 d D . . . .
C24 C 0.1276(3) 0.1577(2) 0.3080(3) 0.0330(14) Uani 1 1 d . . . . .
H24 H 0.143646 0.130362 0.339396 0.040 Uiso 1 1 calc R U . . .
C25 C 0.1659(2) 0.2233(2) 0.3894(3) 0.0262(13) Uani 1 1 d . . . . .
H25A H 0.180040 0.187480 0.411324 0.031 Uiso 1 1 calc R U . . .
H25B H 0.135340 0.240267 0.415689 0.031 Uiso 1 1 calc R U . . .
C26 C 0.2187(2) 0.2631(2) 0.3897(2) 0.0210(12) Uani 1 1 d . . . . .
C27 C 0.2744(2) 0.2506(2) 0.4241(3) 0.0270(13) Uani 1 1 d . . . . .
H27 H 0.279704 0.215220 0.446305 0.032 Uiso 1 1 calc R U . . .
C28 C 0.3217(2) 0.2877(2) 0.4269(3) 0.0286(13) Uani 1 1 d . . . . .
H28 H 0.359543 0.277656 0.450319 0.034 Uiso 1 1 calc R U . . .
C29 C 0.3150(2) 0.3400(2) 0.3957(3) 0.0242(12) Uani 1 1 d . . . . .
H29 H 0.348152 0.365713 0.397278 0.029 Uiso 1 1 calc R U . . .
C30 C 0.2598(2) 0.3543(2) 0.3626(2) 0.0217(12) Uani 1 1 d . . . . .
C31 C 0.2111(2) 0.3159(2) 0.3584(2) 0.0208(11) Uani 1 1 d . . . . .
C32 C 0.2950(2) 0.4452(2) 0.3274(3) 0.0323(14) Uani 1 1 d . . . . .
H32A H 0.307583 0.460052 0.371750 0.049 Uiso 1 1 calc R U . . .
H32B H 0.281196 0.476634 0.298072 0.049 Uiso 1 1 calc R U . . .
H32C H 0.329523 0.426264 0.310394 0.049 Uiso 1 1 calc R U . . .
C33 C 0.2269(3) 0.6636(2) 0.2519(3) 0.0384(16) Uani 1 1 d . . . . .
H33A H 0.201157 0.693869 0.266499 0.058 Uiso 1 1 calc R U . . .
H33B H 0.226506 0.665018 0.203795 0.058 Uiso 1 1 calc R U . . .
H33C H 0.268588 0.668622 0.272549 0.058 Uiso 1 1 calc R U . . .
C34 C 0.2054(3) 0.5984(2) 0.3373(3) 0.0345(15) Uani 1 1 d . . . . .
C35 C 0.2233(3) 0.6357(3) 0.3870(4) 0.059(2) Uani 1 1 d . . . . .
H35 H 0.238608 0.671967 0.376984 0.071 Uiso 1 1 calc R U . . .
C36 C 0.2189(4) 0.6205(3) 0.4518(4) 0.080(3) Uani 1 1 d . . . . .
H36 H 0.230823 0.646678 0.486201 0.096 Uiso 1 1 calc R U . . .
C37 C 0.1978(4) 0.5683(3) 0.4668(4) 0.057(2) Uani 1 1 d . . . . .
H37 H 0.195202 0.558528 0.511650 0.069 Uiso 1 1 calc R U . . .
C38 C 0.1796(3) 0.5284(2) 0.4169(3) 0.0338(14) Uani 1 1 d . . . . .
C39 C 0.1827(2) 0.5433(2) 0.3509(3) 0.0254(13) Uani 1 1 d . . . . .
C40 C 0.1556(3) 0.4750(2) 0.4357(3) 0.0317(14) Uani 1 1 d . . . . .
H40 H 0.149997 0.470701 0.480997 0.038 Uiso 1 1 calc R U . . .
C19 C 0.019(2) 0.0844(7) 0.141(3) 0.067(6) Uani 0.5 1 d D U P A 1
H19 H -0.005067 0.068004 0.104627 0.080 Uiso 0.5 1 calc R U P A 1
C20 C 0.0508(12) 0.0512(10) 0.1898(17) 0.070(6) Uani 0.5 1 d D U P A 1
H20 H 0.046596 0.011092 0.188788 0.084 Uiso 0.5 1 calc R U P A 1
C21 C 0.087(2) 0.0767(7) 0.239(2) 0.069(7) Uani 0.5 1 d D U P A 1
H21 H 0.109423 0.052663 0.270551 0.083 Uiso 0.5 1 calc R U P A 1
C19A C 0.033(2) 0.0842(7) 0.142(3) 0.069(7) Uani 0.5 1 d D U P A 2
H19A H 0.008153 0.065212 0.107711 0.083 Uiso 0.5 1 calc R U P A 2
C20A C 0.0746(12) 0.0518(9) 0.1827(17) 0.068(6) Uani 0.5 1 d D U P A 2
H20A H 0.082437 0.013384 0.172419 0.082 Uiso 0.5 1 calc R U P A 2
C21A C 0.1039(19) 0.0770(7) 0.238(2) 0.065(7) Uani 0.5 1 d D U P A 2
H21A H 0.129132 0.055362 0.269248 0.078 Uiso 0.5 1 calc R U P A 2
O1W O 0.28335(18) 0.32087(18) 0.2065(2) 0.0399(10) Uani 1 1 d G . . . .
H1WA H 0.298272 0.319976 0.168784 0.060 Uiso 1 1 d G U . . .
H1WB H 0.312890 0.309698 0.234885 0.060 Uiso 1 1 d G U . . .
O3W O 0.1030(3) 0.2540(2) 0.0780(2) 0.0763(16) Uani 1 1 d . . . . .
O2N O 0.3002(5) 0.2638(4) -0.0042(5) 0.068(3) Uani 0.5 1 d D U P B 1
O3N O 0.2375(5) 0.2693(4) 0.0679(5) 0.072(3) Uani 0.5 1 d D U P B 1
O4N O 0.3290(5) 0.3076(5) 0.0843(6) 0.081(4) Uani 0.5 1 d D U P B 1
N1N N 0.2884(6) 0.2781(6) 0.0524(7) 0.063(3) Uiso 0.5 1 d D U P B 1
H12 H 0.077(4) 0.464(3) 0.166(2) 0.094 Uiso 1 1 d D U . . .
O6W O 0.3024(5) 0.2892(5) 0.0820(6) 0.049(3) Uiso 0.5 1 d . . P C 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
Ni1 Ho1 Ho2 57.91(7) . . ?
Ni1 Ho1 Ni2 149.55(6) . . ?
Ni2 Ho1 Ho2 115.26(8) . . ?
Ni3 Ho1 Ho2 60.08(10) . . ?
Ni3 Ho1 Ni1 111.86(5) . . ?
Ni3 Ho1 Ni2 55.33(3) . . ?
O5 Ho1 Ho2 149.75(9) . . ?
O5 Ho1 Ni1 101.00(8) . . ?
O5 Ho1 Ni2 93.83(8) . . ?
O5 Ho1 Ni3 146.90(10) . . ?
O6 Ho1 Ho2 137.28(9) . . ?
O6 Ho1 Ni1 164.81(9) . . ?
O6 Ho1 Ni2 34.75(10) . . ?
O6 Ho1 Ni3 81.76(11) . . ?
O6 Ho1 O5 65.14(11) . . ?
O6 Ho1 O10 138.99(14) . . ?
O6 Ho1 O11 76.59(13) . . ?
O6 Ho1 O12 152.95(11) . . ?
O6 Ho1 O13 99.57(12) . . ?
O6 Ho1 O14 70.94(15) . . ?
O6 Ho1 O16 94.49(13) . . ?
O10 Ho1 Ho2 70.98(12) . . ?
O10 Ho1 Ni1 35.18(11) . . ?
O10 Ho1 Ni2 173.35(9) . . ?
O10 Ho1 Ni3 130.64(9) . . ?
O10 Ho1 O5 79.67(12) . . ?
O10 Ho1 O11 73.02(12) . . ?
O10 Ho1 O12 68.00(14) . . ?
O10 Ho1 O13 97.58(13) . . ?
O10 Ho1 O14 150.02(12) . . ?
O10 Ho1 O16 93.66(13) . . ?
O11 Ho1 Ho2 91.84(9) . . ?
O11 Ho1 Ni1 106.00(11) . . ?
O11 Ho1 Ni2 103.79(8) . . ?
O11 Ho1 Ni3 101.30(9) . . ?
O11 Ho1 O5 72.30(13) . . ?
O12 Ho1 Ho2 37.74(9) . . ?
O12 Ho1 Ni1 36.28(9) . . ?
O12 Ho1 Ni2 118.20(11) . . ?
O12 Ho1 Ni3 76.85(11) . . ?
O12 Ho1 O5 134.35(12) . . ?
O12 Ho1 O11 123.60(13) . . ?
O13 Ho1 Ho2 38.23(10) . . ?
O13 Ho1 Ni1 95.48(9) . . ?
O13 Ho1 Ni2 86.93(9) . . ?
O13 Ho1 Ni3 37.66(10) . . ?
O13 Ho1 O5 145.05(14) . . ?
O13 Ho1 O11 73.61(12) . . ?
O13 Ho1 O12 72.98(13) . . ?
O13 Ho1 O14 73.41(13) . . ?
O13 Ho1 O16 143.07(13) . . ?
O14 Ho1 Ho2 86.03(13) . . ?
O14 Ho1 Ni1 115.84(12) . . ?
O14 Ho1 Ni2 36.21(9) . . ?
O14 Ho1 Ni3 35.89(8) . . ?
O14 Ho1 O5 124.09(13) . . ?
O14 Ho1 O11 128.24(12) . . ?
O14 Ho1 O12 82.04(15) . . ?
O14 Ho1 O16 79.37(15) . . ?
O16 Ho1 Ho2 116.58(11) . . ?
O16 Ho1 Ni1 74.36(10) . . ?
O16 Ho1 Ni2 85.54(9) . . ?
O16 Ho1 Ni3 112.80(12) . . ?
O16 Ho1 O5 71.60(15) . . ?
O16 Ho1 O11 143.20(13) . . ?
O16 Ho1 O12 79.02(15) . . ?
Ho1 Ho2 Ho1 108.34(11) 2 . ?
Ni1 Ho2 Ho1 56.53(9) . . ?
Ni1 Ho2 Ho1 56.53(9) 2 2 ?
Ni1 Ho2 Ho1 149.41(4) 2 . ?
Ni1 Ho2 Ho1 149.41(4) . 2 ?
Ni1 Ho2 Ni1 149.36(6) . 2 ?
O3 Ho2 Ho1 85.64(14) 2 2 ?
O3 Ho2 Ho1 163.35(8) 2 . ?
O3 Ho2 Ho1 163.35(8) . 2 ?
O3 Ho2 Ho1 85.64(14) . . ?
O3 Ho2 Ni1 34.81(9) 2 2 ?
O3 Ho2 Ni1 115.02(12) . 2 ?
O3 Ho2 Ni1 34.81(9) . . ?
O3 Ho2 Ni1 115.02(12) 2 . ?
O3 Ho2 O3 82.2(2) . 2 ?
O3 Ho2 O12 143.47(12) 2 . ?
O3 Ho2 O12 143.47(12) . 2 ?
O3 Ho2 O12 69.88(15) 2 2 ?
O3 Ho2 O12 69.88(15) . . ?
O3 Ho2 O13 144.66(13) . 2 ?
O3 Ho2 O13 115.68(15) 2 2 ?
O3 Ho2 O13 115.68(15) . . ?
O3 Ho2 O13 144.66(13) 2 . ?
O3 Ho2 O17 71.97(13) 2 . ?
O3 Ho2 O17 86.11(13) . . ?
O3 Ho2 O17 71.97(13) . 2 ?
O3 Ho2 O17 86.11(13) 2 2 ?
O12 Ho2 Ho1 115.58(12) 2 . ?
O12 Ho2 Ho1 37.92(10) . . ?
O12 Ho2 Ho1 37.92(10) 2 2 ?
O12 Ho2 Ho1 115.58(12) . 2 ?
O12 Ho2 Ni1 35.25(10) 2 2 ?
O12 Ho2 Ni1 167.93(8) 2 . ?
O12 Ho2 Ni1 35.25(10) . . ?
O12 Ho2 Ni1 167.93(8) . 2 ?
O12 Ho2 O12 144.48(17) . 2 ?
O12 Ho2 O13 79.53(14) 2 . ?
O12 Ho2 O13 79.53(14) . 2 ?
O12 Ho2 O13 71.09(13) 2 2 ?
O12 Ho2 O13 71.09(13) . . ?
O13 Ho2 Ho1 36.06(9) . . ?
O13 Ho2 Ho1 36.06(9) 2 2 ?
O13 Ho2 Ho1 80.66(12) 2 . ?
O13 Ho2 Ho1 80.67(12) . 2 ?
O13 Ho2 Ni1 91.98(11) 2 2 ?
O13 Ho2 Ni1 113.81(9) . 2 ?
O13 Ho2 Ni1 91.97(11) . . ?
O13 Ho2 Ni1 113.81(9) 2 . ?
O13 Ho2 O13 68.00(19) 2 . ?
O17 Ho2 Ho1 118.64(9) . . ?
O17 Ho2 Ho1 118.64(9) 2 2 ?
O17 Ho2 Ho1 79.28(10) 2 . ?
O17 Ho2 Ho1 79.28(10) . 2 ?
O17 Ho2 Ni1 85.87(12) 2 2 ?
O17 Ho2 Ni1 86.54(11) 2 . ?
O17 Ho2 Ni1 86.55(11) . 2 ?
O17 Ho2 Ni1 85.86(12) . . ?
O17 Ho2 O12 106.21(15) . 2 ?
O17 Ho2 O12 82.75(15) 2 2 ?
O17 Ho2 O12 82.75(15) . . ?
O17 Ho2 O12 106.21(15) 2 . ?
O17 Ho2 O13 135.66(12) . . ?
O17 Ho2 O13 135.66(12) 2 2 ?
O17 Ho2 O13 72.55(14) . 2 ?
O17 Ho2 O13 72.55(14) 2 . ?
O17 Ho2 O17 150.99(18) . 2 ?
Ho1 Ni1 Ho2 65.55(3) . . ?
O2 Ni1 Ho1 80.00(12) . . ?
O2 Ni1 Ho2 138.15(13) . . ?
O2 Ni1 O3 178.88(14) . . ?
O2 Ni1 O9 90.03(18) . . ?
O2 Ni1 O10 89.51(16) . . ?
O2 Ni1 O12 97.07(17) . . ?
O2 Ni1 N1 89.46(18) . . ?
O3 Ni1 Ho1 99.00(11) . . ?
O3 Ni1 Ho2 40.74(11) . . ?
O3 Ni1 O9 90.83(17) . . ?
O3 Ni1 O12 81.84(16) . . ?
O9 Ni1 Ho1 113.76(13) . . ?
O9 Ni1 Ho2 124.59(13) . . ?
O10 Ni1 Ho1 39.54(9) . . ?
O10 Ni1 Ho2 79.02(11) . . ?
O10 Ni1 O3 90.02(16) . . ?
O10 Ni1 O9 75.56(16) . . ?
O10 Ni1 O12 78.18(15) . . ?
O12 Ni1 Ho1 42.82(11) . . ?
O12 Ni1 Ho2 41.32(10) . . ?
O12 Ni1 O9 152.71(15) . . ?
N1 Ni1 Ho1 148.21(12) . . ?
N1 Ni1 Ho2 107.18(13) . . ?
N1 Ni1 O3 91.15(17) . . ?
N1 Ni1 O9 96.00(18) . . ?
N1 Ni1 O10 171.49(16) . . ?
N1 Ni1 O12 110.33(17) . . ?
O6 Ni2 Ho1 39.25(10) . . ?
O6 Ni2 O14 80.17(16) . . ?
O6 Ni2 O15 87.59(16) . . ?
O6 Ni2 O18 96.51(18) . . ?
O7 Ni2 Ho1 136.32(10) . . ?
O7 Ni2 O6 174.68(13) . . ?
O7 Ni2 O14 95.38(16) . . ?
O7 Ni2 O15 88.75(17) . . ?
O7 Ni2 O18 86.64(18) . . ?
O7 Ni2 N2 92.35(19) . . ?
O14 Ni2 Ho1 40.95(11) . . ?
O14 Ni2 O15 79.84(14) . . ?
O15 Ni2 Ho1 82.95(10) . . ?
O18 Ni2 Ho1 95.56(12) . . ?
O18 Ni2 O14 93.59(16) . . ?
O18 Ni2 O15 171.59(15) . . ?
N2 Ni2 Ho1 130.82(14) . . ?
N2 Ni2 O6 91.73(19) . . ?
N2 Ni2 O14 169.73(16) . . ?
N2 Ni2 O15 93.60(17) . . ?
N2 Ni2 O18 93.61(18) . . ?
Ho1 Ni3 Ho1 131.51(9) . 2 ?
O13 Ni3 Ho1 42.68(10) 2 2 ?
O13 Ni3 Ho1 42.68(10) . . ?
O13 Ni3 Ho1 96.47(13) . 2 ?
O13 Ni3 Ho1 96.47(13) 2 . ?
O13 Ni3 O13 81.4(2) 2 . ?
O13 Ni3 O15 95.90(17) 2 2 ?
O13 Ni3 O15 95.90(17) . . ?
O13 Ni3 O15 173.55(14) 2 . ?
O13 Ni3 O15 173.55(14) . 2 ?
O14 Ni3 Ho1 145.24(11) 2 . ?
O14 Ni3 Ho1 42.88(12) 2 2 ?
O14 Ni3 Ho1 42.88(12) . . ?
O14 Ni3 Ho1 145.24(11) . 2 ?
O14 Ni3 O13 85.40(15) . . ?
O14 Ni3 O13 104.12(15) 2 . ?
O14 Ni3 O13 85.40(15) 2 2 ?
O14 Ni3 O13 104.12(15) . 2 ?
O14 Ni3 O14 167.59(19) 2 . ?
O14 Ni3 O15 89.58(15) . 2 ?
O14 Ni3 O15 81.43(14) . . ?
O14 Ni3 O15 81.43(14) 2 2 ?
O14 Ni3 O15 89.58(15) 2 . ?
O15 Ni3 Ho1 132.46(9) . 2 ?
O15 Ni3 Ho1 85.36(11) 2 2 ?
O15 Ni3 Ho1 85.36(11) . . ?
O15 Ni3 Ho1 132.46(9) 2 . ?
O15 Ni3 O15 87.3(2) . 2 ?
C2 O1 C1 116.9(5) . . ?
C7 O2 Ni1 128.5(3) . . ?
H2WA O2W H2WB 104.3 . . ?
Ni1 O3 Ho2 104.45(17) . . ?
C15 O3 Ho2 141.3(3) . . ?
C15 O3 Ni1 111.2(3) . . ?
C14 O4 C16 118.0(4) . . ?
C30 O5 Ho1 116.4(3) . . ?
C30 O5 C32 117.4(4) . . ?
C32 O5 Ho1 126.2(3) . . ?
Ni2 O6 Ho1 106.00(17) . . ?
C31 O6 Ho1 126.0(3) . . ?
C31 O6 Ni2 120.5(3) . . ?
C23 O7 Ni2 125.1(3) . . ?
C18 O8 C17 117.0(5) . . ?
C33 O9 Ni1 128.8(4) . . ?
C34 O9 Ni1 111.2(3) . . ?
C34 O9 C33 117.5(4) . . ?
Ni1 O10 Ho1 105.29(16) . . ?
C39 O10 Ho1 138.9(3) . . ?
C39 O10 Ni1 115.2(3) . . ?
C40 O11 Ho1 133.5(4) . . ?
Ho1 O12 H12 112(5) . . ?
Ho2 O12 Ho1 104.34(16) . . ?
Ho2 O12 H12 110(6) . . ?
Ni1 O12 Ho1 100.90(16) . . ?
Ni1 O12 Ho2 103.44(16) . . ?
Ni1 O12 H12 125(6) . . ?
Ho1 O13 Ho2 105.71(14) . . ?
Ho1 O13 H13 126(4) . . ?
Ho2 O13 H13 112(4) . . ?
Ni3 O13 Ho1 99.66(15) . . ?
Ni3 O13 Ho2 105.28(17) . . ?
Ni3 O13 H13 106(4) . . ?
Ho1 O14 H14 114(4) . . ?
Ni2 O14 Ho1 102.85(17) . . ?
Ni2 O14 H14 111(3) . . ?
Ni3 O14 Ho1 101.23(16) . . ?
Ni3 O14 Ni2 101.01(15) . . ?
Ni3 O14 H14 124(4) . . ?
Ni2 O15 Ni3 94.82(16) . . ?
Ni2 O15 H15 123(4) . . ?
Ni3 O15 H15 106(4) . . ?
Ho1 O16 H16A 111.2 . . ?
Ho1 O16 H16B 111.4 . . ?
H16A O16 H16B 102.5 . . ?
Ho2 O17 H17A 136(4) . . ?
Ho2 O17 H17B 110(4) . . ?
H17A O17 H17B 112(6) . . ?
Ni2 O18 H18A 110(4) . . ?
Ni2 O18 H18B 112(4) . . ?
H18A O18 H18B 108(6) . . ?
C8 N1 Ni1 126.7(4) . . ?
C8 N1 C9 116.7(5) . . ?
C9 N1 Ni1 116.4(3) . . ?
C24 N2 Ni2 124.1(4) . . ?
C24 N2 C25 118.3(4) . . ?
C25 N2 Ni2 117.5(3) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.3(5) . . ?
O1 C2 C7 114.2(5) . . ?
C3 C2 C7 121.5(5) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(6) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C8 116.8(5) . . ?
C7 C6 C5 119.9(5) . . ?
C7 C6 C8 123.3(5) . . ?
O2 C7 C2 118.6(5) . . ?
O2 C7 C6 123.5(5) . . ?
C6 C7 C2 117.8(5) . . ?
N1 C8 C6 126.7(5) . . ?
N1 C8 H8 116.7 . . ?
C6 C8 H8 116.7 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 C10 110.5(5) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C11 C10 C9 121.4(5) . . ?
C15 C10 C9 118.2(5) . . ?
C15 C10 C11 120.4(5) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(6) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12A 120.1 . . ?
C11 C12 C13 119.7(5) . . ?
C13 C12 H12A 120.1 . . ?
C12 C13 H13A 119.9 . . ?
C12 C13 C14 120.2(6) . . ?
C14 C13 H13A 119.9 . . ?
O4 C14 C13 123.4(5) . . ?
O4 C14 C15 115.6(5) . . ?
C15 C14 C13 121.0(5) . . ?
O3 C15 C10 120.7(5) . . ?
O3 C15 C14 121.0(5) . . ?
C10 C15 C14 118.2(5) . . ?
O4 C16 H16C 109.5 . . ?
O4 C16 H16D 109.5 . . ?
O4 C16 H16E 109.5 . . ?
H16C C16 H16D 109.5 . . ?
H16C C16 H16E 109.5 . . ?
H16D C16 H16E 109.5 . . ?
O8 C17 H17C 109.5 . . ?
O8 C17 H17D 109.5 . . ?
O8 C17 H17E 109.5 . . ?
H17C C17 H17D 109.5 . . ?
H17C C17 H17E 109.5 . . ?
H17D C17 H17E 109.5 . . ?
O8 C18 C23 112.9(5) . . ?
O8 C18 C19 121.3(17) . . ?
O8 C18 C19A 128.4(17) . . ?
C19 C18 C23 125.5(17) . . ?
C19A C18 C23 118.3(16) . . ?
C23 C22 C24 123.1(5) . . ?
C23 C22 C21 116.0(16) . . ?
C23 C22 C21A 123.4(16) . . ?
C21 C22 C24 119.4(17) . . ?
C21A C22 C24 113.5(16) . . ?
O7 C23 C18 117.8(5) . . ?
O7 C23 C22 125.3(5) . . ?
C22 C23 C18 116.9(5) . . ?
N2 C24 C22 126.8(5) . . ?
N2 C24 H24 116.6 . . ?
C22 C24 H24 116.6 . . ?
N2 C25 H25A 108.8 . . ?
N2 C25 H25B 108.8 . . ?
N2 C25 C26 114.0(4) . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C27 C26 C25 121.4(5) . . ?
C27 C26 C31 118.5(5) . . ?
C31 C26 C25 119.9(4) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.7(5) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.5(5) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.3(5) . . ?
C30 C29 H29 120.4 . . ?
O5 C30 C31 113.7(4) . . ?
C29 C30 O5 125.7(5) . . ?
C29 C30 C31 120.7(5) . . ?
O6 C31 C26 122.3(5) . . ?
O6 C31 C30 118.3(4) . . ?
C26 C31 C30 119.4(5) . . ?
O5 C32 H32A 109.5 . . ?
O5 C32 H32B 109.5 . . ?
O5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O9 C33 H33A 109.5 . . ?
O9 C33 H33B 109.5 . . ?
O9 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O9 C34 C39 113.1(5) . . ?
C35 C34 O9 125.4(6) . . ?
C35 C34 C39 121.4(6) . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(6) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(7) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.2(7) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C40 118.5(6) . . ?
C39 C38 C37 119.0(6) . . ?
C39 C38 C40 122.3(5) . . ?
O10 C39 C34 118.3(5) . . ?
O10 C39 C38 123.7(5) . . ?
C38 C39 C34 117.9(5) . . ?
O11 C40 C38 127.4(6) . . ?
O11 C40 H40 116.3 . . ?
C38 C40 H40 116.3 . . ?
C18 C19 H19 121.9 . . ?
C18 C19 C20 116(2) . . ?
C20 C19 H19 121.9 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 120(2) . . ?
C21 C20 H20 120.2 . . ?
C22 C21 H21 117.3 . . ?
C20 C21 C22 125(2) . . ?
C20 C21 H21 117.3 . . ?
C18 C19A H19A 118.2 . . ?
C18 C19A C20A 124(2) . . ?
C20A C19A H19A 118.1 . . ?
C19A C20A H20A 120.7 . . ?
C21A C20A C19A 119(2) . . ?
C21A C20A H20A 120.7 . . ?
C22 C21A H21A 120.8 . . ?
C20A C21A C22 118(2) . . ?
C20A C21A H21A 120.8 . . ?
H1WA O1W H1WB 104.6 . . ?
N1N O2N O3N 135.1(10) . 7 ?
N1N O3N O2N 106.1(10) . 7 ?
O2N N1N O4N 114.5(13) . . ?
O3N N1N O2N 118.8(13) . . ?
O3N N1N O4N 126.0(15) . . ?
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 Ho2 3.745(4) . ?
Ho1 Ni1 3.432(4) . ?
Ho1 Ni2 3.437(5) . ?
Ho1 Ni3 3.330(4) . ?
Ho1 O5 2.532(5) . ?
Ho1 O6 2.262(4) . ?
Ho1 O10 2.265(4) . ?
Ho1 O11 2.412(5) . ?
Ho1 O12 2.376(4) . ?
Ho1 O13 2.290(5) . ?
Ho1 O14 2.310(4) . ?
Ho1 O16 2.360(4) . ?
Ho2 Ni1 3.486(5) 2 ?
Ho2 Ni1 3.486(5) . ?
Ho2 O3 2.349(4) 2 ?
Ho2 O3 2.349(4) . ?
Ho2 O12 2.366(4) 2 ?
Ho2 O12 2.366(4) . ?
Ho2 O13 2.408(4) 2 ?
Ho2 O13 2.408(4) . ?
Ho2 O17 2.357(5) 2 ?
Ho2 O17 2.357(5) . ?
Ni1 O2 1.984(4) . ?
Ni1 O3 2.055(4) . ?
Ni1 O9 2.184(4) . ?
Ni1 O10 2.050(4) . ?
Ni1 O12 2.068(4) . ?
Ni1 N1 2.007(5) . ?
Ni2 O6 2.038(4) . ?
Ni2 O7 1.980(4) . ?
Ni2 O14 2.082(4) . ?
Ni2 O15 2.124(4) . ?
Ni2 O18 2.064(5) . ?
Ni2 N2 2.007(5) . ?
Ni3 O13 2.064(4) . ?
Ni3 O13 2.064(4) 2 ?
Ni3 O14 1.990(4) . ?
Ni3 O14 1.990(4) 2 ?
Ni3 O15 2.145(4) 2 ?
Ni3 O15 2.145(4) . ?
O1 C1 1.420(7) . ?
O1 C2 1.373(7) . ?
O2 C7 1.301(6) . ?
O2W H2WA 0.8684 . ?
O2W H2WB 0.8695 . ?
O3 C15 1.367(6) . ?
O4 C14 1.373(6) . ?
O4 C16 1.439(7) . ?
O5 C30 1.383(6) . ?
O5 C32 1.444(6) . ?
O6 C31 1.331(6) . ?
O7 C23 1.323(6) . ?
O8 C17 1.413(7) . ?
O8 C18 1.376(7) . ?
O9 C33 1.436(6) . ?
O9 C34 1.377(7) . ?
O10 C39 1.310(6) . ?
O11 C40 1.236(6) . ?
O12 H12 0.84(2) . ?
O13 H13 0.846(19) . ?
O14 H14 0.864(19) . ?
O15 H15 0.812(19) . ?
O16 H16A 0.9045 . ?
O16 H16B 0.9050 . ?
O17 H17A 0.85(2) . ?
O17 H17B 0.85(2) . ?
O18 H18A 0.84(2) . ?
O18 H18B 0.84(2) . ?
N1 C8 1.262(7) . ?
N1 C9 1.470(7) . ?
N2 C24 1.285(7) . ?
N2 C25 1.458(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.375(8) . ?
C2 C7 1.415(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.367(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.412(8) . ?
C6 C7 1.409(8) . ?
C6 C8 1.438(8) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.508(8) . ?
C10 C11 1.409(7) . ?
C10 C15 1.386(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.366(8) . ?
C12 H12A 0.9500 . ?
C12 C13 1.378(8) . ?
C13 H13A 0.9500 . ?
C13 C14 1.393(7) . ?
C14 C15 1.392(8) . ?
C16 H16C 0.9800 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C17 H17C 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C18 C23 1.420(7) . ?
C18 C19 1.388(17) . ?
C18 C19A 1.394(16) . ?
C22 C23 1.409(8) . ?
C22 C24 1.454(8) . ?
C22 C21 1.418(16) . ?
C22 C21A 1.420(16) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.500(7) . ?
C26 C27 1.384(7) . ?
C26 C31 1.399(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.361(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.372(7) . ?
C30 C31 1.404(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.367(8) . ?
C34 C39 1.430(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.364(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.411(8) . ?
C38 C39 1.398(8) . ?
C38 C40 1.433(8) . ?
C40 H40 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.392(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.362(16) . ?
C21 H21 0.9500 . ?
C19A H19A 0.9500 . ?
C19A C20A 1.402(16) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.372(16) . ?
C21A H21A 0.9500 . ?
O1W H1WA 0.8673 . ?
O1W H1WB 0.8675 . ?
O2N O3N 1.662(14) 7 ?
O2N N1N 1.254(11) . ?
O3N N1N 1.221(11) . ?
O4N N1N 1.262(11) . ?
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 O5 C30 C29 -175.7(4) . . . . ?
Ho1 O5 C30 C31 4.9(5) . . . . ?
Ho1 O6 C31 C26 172.6(4) . . . . ?
Ho1 O6 C31 C30 -6.7(6) . . . . ?
Ho1 O10 C39 C34 170.0(4) . . . . ?
Ho1 O10 C39 C38 -11.5(8) . . . . ?
Ho1 O11 C40 C38 -5.1(9) . . . . ?
Ho2 O3 C15 C10 -99.1(6) . . . . ?
Ho2 O3 C15 C14 84.0(7) . . . . ?
Ni1 O2 C7 C2 168.5(4) . . . . ?
Ni1 O2 C7 C6 -13.9(8) . . . . ?
Ni1 O3 C15 C10 56.5(6) . . . . ?
Ni1 O3 C15 C14 -120.4(5) . . . . ?
Ni1 O9 C34 C35 -159.9(6) . . . . ?
Ni1 O9 C34 C39 17.2(6) . . . . ?
Ni1 O10 C39 C34 -20.7(6) . . . . ?
Ni1 O10 C39 C38 157.9(4) . . . . ?
Ni1 N1 C8 C6 2.9(8) . . . . ?
Ni1 N1 C9 C10 52.8(5) . . . . ?
Ni2 O6 C31 C26 -42.0(6) . . . . ?
Ni2 O6 C31 C30 138.7(4) . . . . ?
Ni2 O7 C23 C18 -168.2(4) . . . . ?
Ni2 O7 C23 C22 10.4(8) . . . . ?
Ni2 N2 C24 C22 -2.2(9) . . . . ?
Ni2 N2 C25 C26 -53.2(5) . . . . ?
O1 C2 C3 C4 179.2(5) . . . . ?
O1 C2 C7 O2 -1.9(7) . . . . ?
O1 C2 C7 C6 -179.6(5) . . . . ?
O4 C14 C15 O3 -1.9(7) . . . . ?
O4 C14 C15 C10 -178.8(5) . . . . ?
O5 C30 C31 O6 0.4(7) . . . . ?
O5 C30 C31 C26 -179.0(4) . . . . ?
O8 C18 C23 O7 1.2(8) . . . . ?
O8 C18 C23 C22 -177.5(6) . . . . ?
O8 C18 C19 C20 -176(2) . . . . ?
O8 C18 C19A C20A 168(2) . . . . ?
O9 C34 C35 C36 176.2(7) . . . . ?
O9 C34 C39 O10 1.1(7) . . . . ?
O9 C34 C39 C38 -177.5(5) . . . . ?
N1 C9 C10 C11 117.2(5) . . . . ?
N1 C9 C10 C15 -62.4(6) . . . . ?
N2 C25 C26 C27 -129.1(5) . . . . ?
N2 C25 C26 C31 55.1(7) . . . . ?
C1 O1 C2 C3 -0.1(8) . . . . ?
C1 O1 C2 C7 -179.4(5) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C3 C2 C7 O2 178.8(5) . . . . ?
C3 C2 C7 C6 1.0(8) . . . . ?
C3 C4 C5 C6 0.9(8) . . . . ?
C4 C5 C6 C7 -1.3(8) . . . . ?
C4 C5 C6 C8 180.0(5) . . . . ?
C5 C6 C7 O2 -177.3(5) . . . . ?
C5 C6 C7 C2 0.3(8) . . . . ?
C5 C6 C8 N1 -177.0(5) . . . . ?
C7 C2 C3 C4 -1.5(9) . . . . ?
C7 C6 C8 N1 4.4(9) . . . . ?
C8 N1 C9 C10 -122.1(5) . . . . ?
C8 C6 C7 O2 1.3(8) . . . . ?
C8 C6 C7 C2 178.9(5) . . . . ?
C9 N1 C8 C6 177.2(5) . . . . ?
C9 C10 C11 C12 -178.5(5) . . . . ?
C9 C10 C15 O3 0.9(8) . . . . ?
C9 C10 C15 C14 177.9(5) . . . . ?
C10 C11 C12 C13 0.4(9) . . . . ?
C11 C10 C15 O3 -178.7(5) . . . . ?
C11 C10 C15 C14 -1.7(8) . . . . ?
C11 C12 C13 C14 -1.1(9) . . . . ?
C12 C13 C14 O4 -179.8(5) . . . . ?
C12 C13 C14 C15 0.4(9) . . . . ?
C13 C14 C15 O3 177.9(5) . . . . ?
C13 C14 C15 C10 1.0(8) . . . . ?
C15 C10 C11 C12 1.1(8) . . . . ?
C16 O4 C14 C13 -2.5(8) . . . . ?
C16 O4 C14 C15 177.4(5) . . . . ?
C17 O8 C18 C23 175.8(6) . . . . ?
C17 O8 C18 C19 -10(3) . . . . ?
C17 O8 C18 C19A 3(4) . . . . ?
C18 C19 C20 C21 -3(7) . . . . ?
C18 C19A C20A C21A 10(7) . . . . ?
C23 C18 C19 C20 -3(6) . . . . ?
C23 C18 C19A C20A -5(6) . . . . ?
C23 C22 C24 N2 -12.1(10) . . . . ?
C23 C22 C21 C20 3(5) . . . . ?
C23 C22 C21A C20A -2(4) . . . . ?
C24 N2 C25 C26 129.4(5) . . . . ?
C24 C22 C23 O7 7.6(10) . . . . ?
C24 C22 C23 C18 -173.8(6) . . . . ?
C24 C22 C21 C20 170(2) . . . . ?
C24 C22 C21A C20A 179(2) . . . . ?
C25 N2 C24 C22 175.0(6) . . . . ?
C25 C26 C27 C28 -177.1(5) . . . . ?
C25 C26 C31 O6 -3.4(8) . . . . ?
C25 C26 C31 C30 176.0(5) . . . . ?
C26 C27 C28 C29 0.9(8) . . . . ?
C27 C26 C31 O6 -179.2(5) . . . . ?
C27 C26 C31 C30 0.1(8) . . . . ?
C27 C28 C29 C30 0.7(8) . . . . ?
C28 C29 C30 O5 178.6(5) . . . . ?
C28 C29 C30 C31 -1.9(8) . . . . ?
C29 C30 C31 O6 -179.1(5) . . . . ?
C29 C30 C31 C26 1.5(8) . . . . ?
C31 C26 C27 C28 -1.3(8) . . . . ?
C32 O5 C30 C29 4.7(7) . . . . ?
C32 O5 C30 C31 -174.8(4) . . . . ?
C33 O9 C34 C35 3.8(9) . . . . ?
C33 O9 C34 C39 -179.1(5) . . . . ?
C34 C35 C36 C37 0.9(13) . . . . ?
C35 C34 C39 O10 178.3(6) . . . . ?
C35 C34 C39 C38 -0.3(9) . . . . ?
C35 C36 C37 C38 -0.1(14) . . . . ?
C36 C37 C38 C39 -0.9(11) . . . . ?
C36 C37 C38 C40 -177.7(7) . . . . ?
C37 C38 C39 O10 -177.5(6) . . . . ?
C37 C38 C39 C34 1.1(9) . . . . ?
C37 C38 C40 O11 -174.8(6) . . . . ?
C39 C34 C35 C36 -0.7(11) . . . . ?
C39 C38 C40 O11 8.5(9) . . . . ?
C40 C38 C39 O10 -0.8(9) . . . . ?
C40 C38 C39 C34 177.7(5) . . . . ?
C19 C18 C23 O7 -173(3) . . . . ?
C19 C18 C23 C22 8(4) . . . . ?
C19 C20 C21 C22 3(6) . . . . ?
C21 C22 C23 O7 173(2) . . . . ?
C21 C22 C23 C18 -8(3) . . . . ?
C21 C22 C24 N2 -177(2) . . . . ?
C19A C18 C23 O7 175(3) . . . . ?
C19A C18 C23 C22 -4(3) . . . . ?
C19A C20A C21A C22 -7(6) . . . . ?
C21A C22 C23 O7 -172(2) . . . . ?
C21A C22 C23 C18 7(3) . . . . ?
C21A C22 C24 N2 167(2) . . . . ?
O2N O3N N1N O2N 2.7(18) 7 . . . ?
O2N O3N N1N O4N 172.1(13) 7 . . . ?
O3N O2N N1N O3N -4(2) 7 . . . ?
O3N O2N N1N O4N -174.3(11) 7 . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.020 546 180 ' '
2 0.000 0.500 0.000 116 46 ' '
3 0.500 0.500 0.030 546 180 ' '
4 0.500 0.000 0.000 116 46 ' '
5 0.500 1.000 0.500 116 46 ' '
6 1.000 0.500 0.500 116 46 ' '
