#------------------------------------------------------------------------------
#$Date: 2022-11-22 12:04:35 +0200 (Tue, 22 Nov 2022) $
#$Revision: 279458 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/61/8106195.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_8106195
loop_
_publ_author_name
'Zong-Li, Ren'
'Xiao-Xin, An'
'Ling-Zhi, Liu'
'Peng-Fei, Lan'
'Wen-Kui, Dong'
_publ_section_title
;
 Synthesis and crystal structure of bis(\m2-acetato-\k2
 O:O′)-di(ethanol)-bis{μ2-5-(N,N′-diethylamine)-5′-methoxyl-2,2′-[ethylenediyldioxybis(nitrilomethylidyne)]diphenolato-κ6
 O:O,N,N,O′:O′}trinickel(II) -- ethanol -- acetonitrile
 (1/2/2), C58H86Ni3N8O18
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              495
_journal_page_last               497
_journal_paper_doi               10.1515/ncrs-2017-0388
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C50 H68 N6 Ni3 O16, 2(C2 H6 O), 2(C2 H3 N)'
_chemical_formula_sum            'C58 H86 N8 Ni3 O18'
_chemical_formula_weight         1359.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                109.620(7)
_cell_angle_beta                 101.234(7)
_cell_angle_gamma                114.469(6)
_cell_formula_units_Z            1
_cell_length_a                   11.4561(8)
_cell_length_b                   13.1859(8)
_cell_length_c                   13.5063(11)
_cell_measurement_reflns_used    3207
_cell_measurement_temperature    173.69(10)
_cell_measurement_theta_max      28.0320
_cell_measurement_theta_min      3.8380
_cell_volume                     1611.1(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      173.69(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -5.00   79.00   1.2000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8979   38.0000   90.0000 70

#__ type_ start__ end____ width___ exp.time_
  2 omega   -5.00   25.00   1.2000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9916  -99.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -19.00   13.40   1.2000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9916  -99.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega  -16.00   11.60   1.2000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9916  -99.0000   60.0000 23

#__ type_ start__ end____ width___ exp.time_
  5 omega  -44.00   65.20   1.2000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8979  -19.0000 -120.0000 91

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00   97.40   1.2000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8979 -178.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00   96.20   1.2000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8979  178.0000  -60.0000 51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0171660000
_diffrn_orient_matrix_UB_12      0.0051408000
_diffrn_orient_matrix_UB_13      0.0555291000
_diffrn_orient_matrix_UB_21      -0.0280656000
_diffrn_orient_matrix_UB_22      -0.0659503000
_diffrn_orient_matrix_UB_23      -0.0240377000
_diffrn_orient_matrix_UB_31      0.0661235000
_diffrn_orient_matrix_UB_32      0.0094164000
_diffrn_orient_matrix_UB_33      0.0017138000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11648
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.29
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6323
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0496P)²+1.0235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                4833
_reflns_number_total             6323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0388_suppl.cif
_cod_data_source_block           d608
_cod_original_cell_volume        1611.1(2)
_cod_database_code               8106195
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O8-H8
 0.85 with sigma of 0.01
 Ni1-H8
 2.654842 with sigma of 0.02
 C24-H8
 1.892678 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C25') \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H24A(0.65) H24B(0.65) H24C(0.35) H24D(0.35) C25(0.65) H25A(0.65)
 H25B(0.65) H25C(0.65) C25'(0.35) H25D(0.35) H25E(0.35) H25F(0.35)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C18(H18A,H18B), C20(H20A,H20B), C24(H24A,H24B),
 C24(H24C,H24D), C27(H27A,H27B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C11(H11), C14(H14), C16(H16), C17(H17)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C25'(H25D,H25E,H25F), C26(H26A,H26B,H26C),
 C28(H28A,H28B,H28C)
5.d Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_olex2_date_sample_data_collection 2015-01-19
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ni1 Ni 0.03052(4) -0.15206(4) -0.21417(4) 0.02595(14) Uani 1 d . . 1 D . .
Ni2 Ni 0.0000 0.0000 0.0000 0.02082(16) Uani 1 d . . 2 S T P
O1 O -0.1186(2) -0.1644(2) -0.15110(19) 0.0259(5) Uani 1 d . . 1 . . .
O2 O -0.5813(3) -0.2589(2) -0.1940(3) 0.0464(7) Uani 1 d . . 1 . . .
O3 O -0.0605(3) -0.4318(2) -0.3784(3) 0.0514(8) Uani 1 d . . 1 . . .
O4 O 0.2507(3) -0.1686(3) -0.3223(3) 0.0594(9) Uani 1 d . . 1 . . .
O5 O 0.1185(2) 0.0299(2) -0.09753(19) 0.0245(5) Uani 1 d . . 1 . . .
O6 O 0.1367(2) -0.1797(2) -0.0958(2) 0.0299(6) Uani 1 d . . 1 . . .
O7 O 0.0999(2) -0.0842(2) 0.05586(19) 0.0252(5) Uani 1 d . . 1 . . .
O8 O -0.0779(3) -0.1268(3) -0.3402(2) 0.0394(6) Uani 1 d C . 1 D . .
H8 H -0.105(4) -0.075(3) -0.3191(18) 0.059 Uiso 1 d A 1 1 DR . .
N1 N -0.0984(3) -0.3461(3) -0.3188(3) 0.0336(7) Uani 1 d . . 1 . . .
N2 N 0.1941(3) -0.0975(3) -0.2666(3) 0.0357(8) Uani 1 d . . 1 . . .
N3 N 0.2959(3) 0.4663(3) 0.0074(3) 0.0379(8) Uani 1 d . . 1 . . .
C1 C -0.2539(4) -0.2398(3) -0.2070(3) 0.0278(8) Uani 1 d . . 1 . . .
C2 C -0.3449(3) -0.2059(3) -0.1701(3) 0.0294(8) Uani 1 d . . 1 . . .
H2 H -0.3087 -0.1278 -0.1082 0.035 Uiso 1 calc . . 1 R . .
C3 C -0.4874(4) -0.2870(3) -0.2245(3) 0.0355(9) Uani 1 d . . 1 . . .
C4 C -0.5447(4) -0.4053(4) -0.3159(4) 0.0450(10) Uani 1 d . . 1 . . .
H4 H -0.6407 -0.4603 -0.3513 0.054 Uiso 1 calc . . 1 R . .
C5 C -0.4576(4) -0.4393(4) -0.3529(4) 0.0439(10) Uani 1 d . . 1 . . .
H5 H -0.4960 -0.5187 -0.4137 0.053 Uiso 1 calc . . 1 R . .
C6 C -0.3117(4) -0.3587(3) -0.3025(3) 0.0323(8) Uani 1 d . . 1 . . .
C7 C -0.2295(4) -0.4069(3) -0.3456(3) 0.0363(9) Uani 1 d . . 1 . . .
H7 H -0.2776 -0.4917 -0.3987 0.044 Uiso 1 calc . . 1 R . .
C8 C -0.5289(4) -0.1397(4) -0.0998(4) 0.0525(12) Uani 1 d . . 1 . . .
H8A H -0.4747 -0.0739 -0.1161 0.079 Uiso 1 calc . . 1 GR . .
H8B H -0.4713 -0.1326 -0.0328 0.079 Uiso 1 calc . . 1 GR . .
H8C H -0.6052 -0.1323 -0.0871 0.079 Uiso 1 calc . . 1 GR . .
C9 C 0.0869(4) -0.3747(4) -0.3418(4) 0.0414(10) Uani 1 d . . 1 . . .
H9A H 0.1095 -0.4402 -0.3594 0.050 Uiso 1 calc . . 1 R . .
H9B H 0.1295 -0.3225 -0.2596 0.050 Uiso 1 calc . . 1 R . .
C10 C 0.1469(5) -0.2956(4) -0.3969(4) 0.0529(12) Uani 1 d . . 1 . . .
H10A H 0.1858 -0.3338 -0.4442 0.063 Uiso 1 calc . . 1 R . .
H10B H 0.0716 -0.2979 -0.4470 0.063 Uiso 1 calc . . 1 R . .
C11 C 0.2667(4) 0.0155(3) -0.2511(3) 0.0345(9) Uani 1 d . . 1 . . .
H11 H 0.3304 0.0287 -0.2858 0.041 Uiso 1 calc . . 1 R . .
C12 C 0.2612(3) 0.1229(3) -0.1870(3) 0.0284(8) Uani 1 d . . 1 . . .
C13 C 0.1936(3) 0.1306(3) -0.1083(3) 0.0243(7) Uani 1 d . . 1 . . .
C14 C 0.2087(3) 0.2461(3) -0.0443(3) 0.0251(7) Uani 1 d . . 1 . . .
H14 H 0.1684 0.2527 0.0093 0.030 Uiso 1 calc . . 1 R . .
C15 C 0.2821(4) 0.3527(3) -0.0571(3) 0.0295(8) Uani 1 d . . 1 . . .
C16 C 0.3427(4) 0.3416(3) -0.1389(3) 0.0362(9) Uani 1 d . . 1 . . .
H16 H 0.3880 0.4098 -0.1520 0.043 Uiso 1 calc . . 1 R . .
C17 C 0.3344(4) 0.2314(3) -0.1980(3) 0.0354(9) Uani 1 d . . 1 . . .
H17 H 0.3793 0.2274 -0.2484 0.042 Uiso 1 calc . . 1 R . .
C18 C 0.3268(4) 0.5616(4) -0.0317(4) 0.0438(10) Uani 1 d . . 1 . . .
H18A H 0.4084 0.5775 -0.0500 0.053 Uiso 1 calc . . 1 R . .
H18B H 0.3486 0.6396 0.0297 0.053 Uiso 1 calc . . 1 R . .
C19 C 0.2072(5) 0.5226(4) -0.1355(4) 0.0560(12) Uani 1 d . . 1 . . .
H19A H 0.1928 0.4517 -0.1994 0.084 Uiso 1 calc . . 1 GR . .
H19B H 0.2287 0.5915 -0.1529 0.084 Uiso 1 calc . . 1 GR . .
H19C H 0.1241 0.5000 -0.1201 0.084 Uiso 1 calc . . 1 GR . .
C20 C 0.2769(5) 0.4939(4) 0.1132(4) 0.0574(13) Uani 1 d . . 1 . . .
H20A H 0.3495 0.5797 0.1685 0.069 Uiso 1 calc . . 1 R . .
H20B H 0.2887 0.4386 0.1412 0.069 Uiso 1 calc . . 1 R . .
C21 C 0.1434(6) 0.4806(6) 0.1070(6) 0.0865(19) Uani 1 d . . 1 . . .
H21A H 0.0704 0.3954 0.0540 0.130 Uiso 1 calc . . 1 GR . .
H21B H 0.1315 0.5369 0.0818 0.130 Uiso 1 calc . . 1 GR . .
H21C H 0.1397 0.5005 0.1811 0.130 Uiso 1 calc . . 1 GR . .
C22 C 0.1504(3) -0.1451(3) 0.0058(3) 0.0257(7) Uani 1 d . . 1 . . .
C23 C 0.2338(4) -0.1791(4) 0.0752(4) 0.0414(10) Uani 1 d . . 1 . . .
H23A H 0.2901 -0.1100 0.1508 0.062 Uiso 1 calc . . 1 GR . .
H23B H 0.2928 -0.1966 0.0396 0.062 Uiso 1 calc . . 1 GR . .
H23C H 0.1717 -0.2523 0.0791 0.062 Uiso 1 calc . . 1 GR . .
C24 C -0.0806(6) -0.1472(6) -0.4523(4) 0.0724(15) Uani 1 d . . 1 D U .
H24A H -0.0859 -0.0810 -0.4655 0.087 Uiso 0.65 calc B 1 1 R . .
H24B H 0.0061 -0.1408 -0.4552 0.087 Uiso 0.65 calc B 1 1 R . .
H24C H -0.0116 -0.0684 -0.4456 0.087 Uiso 0.35 calc B 2 1 R . .
H24D H -0.0514 -0.2072 -0.4786 0.087 Uiso 0.35 calc B 2 1 R . .
C25 C -0.1906(10) -0.2629(8) -0.5392(8) 0.081(3) Uani 0.65 d C 1 1 . U .
H25A H -0.1931 -0.2660 -0.6117 0.121 Uiso 0.65 calc C 1 1 GR . .
H25B H -0.2764 -0.2738 -0.5324 0.121 Uiso 0.65 calc C 1 1 GR . .
H25C H -0.1785 -0.3289 -0.5337 0.121 Uiso 0.65 calc C 1 1 GR . .
C25' C -0.199(2) -0.1880(18) -0.5314(15) 0.088(6) Uani 0.35 d C 2 1 . U .
H25D H -0.2737 -0.2515 -0.5250 0.131 Uiso 0.35 calc C 2 1 GR . .
H25E H -0.1969 -0.2233 -0.6053 0.131 Uiso 0.35 calc C 2 1 GR . .
H25F H -0.2136 -0.1192 -0.5216 0.131 Uiso 0.35 calc C 2 1 GR . .
O9 O -0.1397(3) 0.0493(2) -0.2707(2) 0.0392(6) Uani 1 d . . 1 . . .
H9 H -0.1179 0.0631 -0.2039 0.059 Uiso 1 calc . . 1 GR . .
C26 C -0.1497(5) 0.1725(5) -0.3645(5) 0.0691(15) Uani 1 d . . 1 . . .
H26A H -0.1873 0.1000 -0.4369 0.104 Uiso 1 calc . . 1 GR . .
H26B H -0.0949 0.2474 -0.3696 0.104 Uiso 1 calc . . 1 GR . .
H26C H -0.2244 0.1758 -0.3445 0.104 Uiso 1 calc . . 1 GR . .
C27 C -0.0603(4) 0.1637(4) -0.2756(4) 0.0456(10) Uani 1 d . . 1 . . .
H27A H 0.0182 0.1650 -0.2935 0.055 Uiso 1 calc . . 1 R . .
H27B H -0.0244 0.2355 -0.2020 0.055 Uiso 1 calc . . 1 R . .
N4 N -0.5069(7) -0.1576(7) -0.6136(6) 0.128(3) Uani 1 d . . 1 . . .
C28 C -0.4842(6) -0.1468(6) -0.4177(5) 0.0879(19) Uani 1 d . . 1 . . .
H28A H -0.5002 -0.2253 -0.4205 0.132 Uiso 1 calc . . 1 GR . .
H28B H -0.5508 -0.1291 -0.3950 0.132 Uiso 1 calc . . 1 GR . .
H28C H -0.3918 -0.0805 -0.3636 0.132 Uiso 1 calc . . 1 GR . .
C29 C -0.4986(6) -0.1547(6) -0.5274(6) 0.0824(19) Uani 1 d . . 1 . . .
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'
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
O1 Ni1 O6 94.30(9) . .
O1 Ni1 O8 87.03(10) . .
O1 Ni1 N1 86.53(10) . .
O1 Ni1 N2 166.93(10) . .
O5 Ni1 O1 79.43(8) . .
O5 Ni1 O6 89.56(9) . .
O5 Ni1 O8 91.70(10) . .
O5 Ni1 N1 165.94(10) . .
O5 Ni1 N2 88.75(10) . .
O6 Ni1 O8 178.31(9) . .
O6 Ni1 N1 90.85(11) . .
O6 Ni1 N2 91.13(11) . .
N1 Ni1 O8 88.20(12) . .
N2 Ni1 O8 87.78(12) . .
N2 Ni1 N1 105.29(11) . .
O1 Ni2 O1 180.00(12) . 2
O1 Ni2 O5 77.41(8) 2 2
O1 Ni2 O5 102.59(8) 2 .
O1 Ni2 O5 77.41(8) . .
O1 Ni2 O5 102.59(8) . 2
O1 Ni2 O7 92.11(9) . 2
O1 Ni2 O7 87.89(9) . .
O1 Ni2 O7 92.11(9) 2 .
O1 Ni2 O7 87.89(9) 2 2
O5 Ni2 O5 180.0 . 2
O5 Ni2 O7 90.81(8) . 2
O5 Ni2 O7 90.81(8) 2 .
O5 Ni2 O7 89.19(8) . .
O5 Ni2 O7 89.19(8) 2 2
O7 Ni2 O7 180.00(10) 2 .
Ni1 O1 Ni2 98.79(9) . .
C1 O1 Ni1 127.2(2) . .
C1 O1 Ni2 132.0(2) . .
C3 O2 C8 117.9(3) . .
C9 O3 N1 111.7(3) . .
C10 O4 N2 111.9(3) . .
Ni1 O5 Ni2 97.90(9) . .
C13 O5 Ni1 126.45(19) . .
C13 O5 Ni2 132.45(19) . .
C22 O6 Ni1 127.9(2) . .
C22 O7 Ni2 130.0(2) . .
Ni1 O8 H8 118.3(14) . .
C24 O8 Ni1 132.0(3) . .
C24 O8 H8 106.4(14) . .
O3 N1 Ni1 127.5(2) . .
C7 N1 Ni1 124.1(2) . .
C7 N1 O3 108.3(3) . .
O4 N2 Ni1 130.3(2) . .
C11 N2 Ni1 122.4(2) . .
C11 N2 O4 107.4(3) . .
C15 N3 C18 120.7(3) . .
C15 N3 C20 121.6(3) . .
C20 N3 C18 117.7(3) . .
O1 C1 C2 120.3(3) . .
O1 C1 C6 121.2(3) . .
C2 C1 C6 118.5(3) . .
C1 C2 H2 119.5 . .
C3 C2 C1 120.9(3) . .
C3 C2 H2 119.5 . .
O2 C3 C2 123.8(3) . .
O2 C3 C4 115.3(3) . .
C2 C3 C4 120.9(3) . .
C3 C4 H4 120.6 . .
C5 C4 C3 118.8(4) . .
C5 C4 H4 120.6 . .
C4 C5 H5 118.7 . .
C4 C5 C6 122.6(4) . .
C6 C5 H5 118.7 . .
C1 C6 C7 123.8(3) . .
C5 C6 C1 118.3(3) . .
C5 C6 C7 117.7(3) . .
N1 C7 C6 127.2(3) . .
N1 C7 H7 116.4 . .
C6 C7 H7 116.4 . .
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 . .
O3 C9 H9A 109.0 . .
O3 C9 H9B 109.0 . .
O3 C9 C10 112.8(4) . .
H9A C9 H9B 107.8 . .
C10 C9 H9A 109.0 . .
C10 C9 H9B 109.0 . .
O4 C10 C9 116.1(4) . .
O4 C10 H10A 108.3 . .
O4 C10 H10B 108.3 . .
C9 C10 H10A 108.3 . .
C9 C10 H10B 108.3 . .
H10A C10 H10B 107.4 . .
N2 C11 H11 116.2 . .
N2 C11 C12 127.6(3) . .
C12 C11 H11 116.2 . .
C11 C12 C13 125.3(3) . .
C17 C12 C11 116.8(3) . .
C17 C12 C13 117.8(3) . .
O5 C13 C12 120.5(3) . .
O5 C13 C14 121.2(3) . .
C14 C13 C12 118.3(3) . .
C13 C14 H14 118.7 . .
C13 C14 C15 122.6(3) . .
C15 C14 H14 118.7 . .
N3 C15 C14 121.6(3) . .
N3 C15 C16 120.1(3) . .
C14 C15 C16 118.3(3) . .
C15 C16 H16 120.1 . .
C17 C16 C15 119.7(3) . .
C17 C16 H16 120.1 . .
C12 C17 H17 118.4 . .
C16 C17 C12 123.2(3) . .
C16 C17 H17 118.4 . .
N3 C18 H18A 109.0 . .
N3 C18 H18B 109.0 . .
N3 C18 C19 112.7(3) . .
H18A C18 H18B 107.8 . .
C19 C18 H18A 109.0 . .
C19 C18 H18B 109.0 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N3 C20 H20A 108.5 . .
N3 C20 H20B 108.5 . .
N3 C20 C21 115.1(5) . .
H20A C20 H20B 107.5 . .
C21 C20 H20A 108.5 . .
C21 C20 H20B 108.5 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O6 C22 O7 125.6(3) . .
O6 C22 C23 117.2(3) . .
O7 C22 C23 117.3(3) . .
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 . .
O8 C24 H24A 108.8 . .
O8 C24 H24B 108.8 . .
O8 C24 H24C 108.0 . .
O8 C24 H24D 108.0 . .
H24A C24 H24B 107.7 . .
H24A C24 H24C 46.6 . .
H24A C24 H24D 140.3 . .
H24B C24 H24C 63.9 . .
H24B C24 H24D 45.2 . .
H24C C24 H24D 107.2 . .
C25 C24 O8 113.9(6) . .
C25 C24 H24A 108.8 . .
C25 C24 H24B 108.8 . .
C25 C24 H24C 137.2 . .
C25 C24 H24D 68.3 . .
C25' C24 O8 117.4(10) . .
C25' C24 H24A 66.8 . .
C25' C24 H24B 132.8 . .
C25' C24 H24C 108.0 . .
C25' C24 H24D 108.0 . .
C25' C24 C25 43.6(7) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
C24 C25' H25D 109.5 . .
C24 C25' H25E 109.5 . .
C24 C25' H25F 109.5 . .
H25D C25' H25E 109.5 . .
H25D C25' H25F 109.5 . .
H25E C25' H25F 109.5 . .
C27 O9 H9 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C27 C26 H26A 109.5 . .
C27 C26 H26B 109.5 . .
C27 C26 H26C 109.5 . .
O9 C27 C26 110.0(3) . .
O9 C27 H27A 109.7 . .
O9 C27 H27B 109.7 . .
C26 C27 H27A 109.7 . .
C26 C27 H27B 109.7 . .
H27A C27 H27B 108.2 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C29 C28 H28A 109.5 . .
C29 C28 H28B 109.5 . .
C29 C28 H28C 109.5 . .
N4 C29 C28 178.0(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.025(2) .
Ni1 O5 2.024(2) .
Ni1 O6 2.041(3) .
Ni1 O8 2.110(3) .
Ni1 N1 2.086(3) .
Ni1 N2 2.067(3) .
Ni2 O1 2.054(2) .
Ni2 O1 2.054(2) 2
Ni2 O5 2.082(2) .
Ni2 O5 2.082(2) 2
Ni2 O7 2.095(2) .
Ni2 O7 2.095(2) 2
O1 C1 1.313(4) .
O2 C3 1.365(4) .
O2 C8 1.423(5) .
O3 N1 1.430(3) .
O3 C9 1.426(5) .
O4 N2 1.444(3) .
O4 C10 1.409(5) .
O5 C13 1.326(4) .
O6 C22 1.247(4) .
O7 C22 1.269(4) .
O8 H8 0.858(9) .
O8 C24 1.439(5) .
N1 C7 1.276(5) .
N2 C11 1.285(5) .
N3 C15 1.379(4) .
N3 C18 1.461(5) .
N3 C20 1.434(5) .
C1 C2 1.405(5) .
C1 C6 1.418(5) .
C2 H2 0.9300 .
C2 C3 1.381(5) .
C3 C4 1.390(5) .
C4 H4 0.9300 .
C4 C5 1.364(5) .
C5 H5 0.9300 .
C5 C6 1.409(5) .
C6 C7 1.445(5) .
C7 H7 0.9300 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 C10 1.497(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11 0.9300 .
C11 C12 1.425(5) .
C12 C13 1.432(4) .
C12 C17 1.404(5) .
C13 C14 1.391(4) .
C14 H14 0.9300 .
C14 C15 1.398(4) .
C15 C16 1.412(5) .
C16 H16 0.9300 .
C16 C17 1.355(5) .
C17 H17 0.9300 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 C19 1.514(6) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 C21 1.447(7) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.510(5) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C24 H24C 0.9700 .
C24 H24D 0.9700 .
C24 C25 1.386(9) .
C24 C25' 1.310(16) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C25' H25D 0.9600 .
C25' H25E 0.9600 .
C25' H25F 0.9600 .
O9 H9 0.8200 .
O9 C27 1.436(4) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C26 C27 1.489(6) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
N4 C29 1.136(8) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C28 C29 1.420(8) .
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
Ni1 O1 C1 C2 -153.4(2) . . . .
Ni1 O1 C1 C6 29.2(5) . . . .
Ni1 O5 C13 C12 -22.2(4) . . . .
Ni1 O5 C13 C14 157.7(2) . . . .
Ni1 O6 C22 O7 -0.4(5) . . . .
Ni1 O6 C22 C23 179.4(2) . . . .
Ni1 O8 C24 C25 96.1(7) . . . .
Ni1 O8 C24 C25' 144.6(10) . . . .
Ni1 N1 C7 C6 -6.1(6) . . . .
Ni1 N2 C11 C12 7.8(6) . . . .
Ni2 O1 C1 C2 6.7(5) . . . .
Ni2 O1 C1 C6 -170.7(2) . . . .
Ni2 O5 C13 C12 -177.3(2) . . . .
Ni2 O5 C13 C14 2.5(5) . . . .
Ni2 O7 C22 O6 -8.4(5) . . . .
Ni2 O7 C22 C23 171.8(2) . . . .
O1 Ni1 O5 Ni2 19.20(9) . . . .
O1 Ni1 O5 C13 -142.5(3) . . . .
O1 Ni1 O6 C22 -33.7(3) . . . .
O1 Ni1 O8 C24 -157.2(4) . . . .
O1 Ni1 N1 O3 -162.0(3) . . . .
O1 Ni1 N1 C7 22.6(3) . . . .
O1 Ni1 N2 O4 -179.6(4) . . . .
O1 Ni1 N2 C11 1.4(7) . . . .
O1 Ni2 O1 Ni1 -11(45) 2 . . .
O1 Ni2 O1 C1 -175(45) 2 . . .
O1 Ni2 O5 Ni1 160.94(9) 2 . . .
O1 Ni2 O5 Ni1 -19.06(9) . . . .
O1 Ni2 O5 C13 -39.0(3) 2 . . .
O1 Ni2 O5 C13 141.0(3) . . . .
O1 Ni2 O7 C22 -132.6(3) 2 . . .
O1 Ni2 O7 C22 47.4(3) . . . .
O1 C1 C2 C3 -176.6(3) . . . .
O1 C1 C6 C5 174.9(3) . . . .
O1 C1 C6 C7 0.3(6) . . . .
O2 C3 C4 C5 178.7(4) . . . .
O3 N1 C7 C6 177.8(4) . . . .
O3 C9 C10 O4 122.9(4) . . . .
O4 N2 C11 C12 -171.5(4) . . . .
O5 Ni1 O1 Ni2 -19.52(10) . . . .
O5 Ni1 O1 C1 145.7(3) . . . .
O5 Ni1 O6 C22 45.7(3) . . . .
O5 Ni1 O8 C24 123.5(4) . . . .
O5 Ni1 N1 O3 -159.3(4) . . . .
O5 Ni1 N1 C7 25.3(7) . . . .
O5 Ni1 N2 O4 155.3(3) . . . .
O5 Ni1 N2 C11 -23.7(3) . . . .
O5 Ni2 O1 Ni1 19.09(9) . . . .
O5 Ni2 O1 Ni1 -160.91(9) 2 . . .
O5 Ni2 O1 C1 35.0(3) 2 . . .
O5 Ni2 O1 C1 -145.0(3) . . . .
O5 Ni2 O5 Ni1 34(7) 2 . . .
O5 Ni2 O5 C13 -166(7) 2 . . .
O5 Ni2 O7 C22 -30.0(3) . . . .
O5 Ni2 O7 C22 150.0(3) 2 . . .
O5 C13 C14 C15 -177.2(3) . . . .
O6 Ni1 O1 Ni2 69.23(10) . . . .
O6 Ni1 O1 C1 -125.6(3) . . . .
O6 Ni1 O5 Ni2 -75.26(10) . . . .
O6 Ni1 O5 C13 123.0(2) . . . .
O6 Ni1 O8 C24 -15(4) . . . .
O6 Ni1 N1 O3 -67.7(3) . . . .
O6 Ni1 N1 C7 116.8(3) . . . .
O6 Ni1 N2 O4 65.7(3) . . . .
O6 Ni1 N2 C11 -113.3(3) . . . .
O7 Ni2 O1 Ni1 -70.55(10) . . . .
O7 Ni2 O1 Ni1 109.45(10) 2 . . .
O7 Ni2 O1 C1 -54.6(3) 2 . . .
O7 Ni2 O1 C1 125.4(3) . . . .
O7 Ni2 O5 Ni1 -111.04(10) 2 . . .
O7 Ni2 O5 Ni1 68.96(10) . . . .
O7 Ni2 O5 C13 -131.0(3) . . . .
O7 Ni2 O5 C13 49.0(3) 2 . . .
O7 Ni2 O7 C22 -141(17) 2 . . .
O8 Ni1 O1 Ni2 -111.81(11) . . . .
O8 Ni1 O1 C1 53.4(3) . . . .
O8 Ni1 O5 Ni2 105.86(10) . . . .
O8 Ni1 O5 C13 -55.9(3) . . . .
O8 Ni1 O6 C22 -176(3) . . . .
O8 Ni1 N1 O3 110.9(3) . . . .
O8 Ni1 N1 C7 -64.5(3) . . . .
O8 Ni1 N2 O4 -113.0(3) . . . .
O8 Ni1 N2 C11 68.0(3) . . . .
N1 Ni1 O1 Ni2 159.82(12) . . . .
N1 Ni1 O1 C1 -35.0(3) . . . .
N1 Ni1 O5 Ni2 16.5(5) . . . .
N1 Ni1 O5 C13 -145.2(4) . . . .
N1 Ni1 O6 C22 -120.3(3) . . . .
N1 Ni1 O8 C24 -70.6(4) . . . .
N1 Ni1 N2 O4 -25.4(4) . . . .
N1 Ni1 N2 C11 155.5(3) . . . .
N1 O3 C9 C10 -81.1(4) . . . .
N2 Ni1 O1 Ni2 -45.1(5) . . . .
N2 Ni1 O1 C1 120.1(5) . . . .
N2 Ni1 O5 Ni2 -166.40(12) . . . .
N2 Ni1 O5 C13 31.9(3) . . . .
N2 Ni1 O6 C22 134.4(3) . . . .
N2 Ni1 O8 C24 34.8(4) . . . .
N2 Ni1 N1 O3 23.7(3) . . . .
N2 Ni1 N1 C7 -151.7(3) . . . .
N2 O4 C10 C9 -70.8(5) . . . .
N2 C11 C12 C13 13.7(7) . . . .
N2 C11 C12 C17 -169.8(4) . . . .
N3 C15 C16 C17 176.8(4) . . . .
C1 C2 C3 O2 -178.9(3) . . . .
C1 C2 C3 C4 1.1(6) . . . .
C1 C6 C7 N1 -12.1(6) . . . .
C2 C1 C6 C5 -2.6(5) . . . .
C2 C1 C6 C7 -177.1(4) . . . .
C2 C3 C4 C5 -1.3(6) . . . .
C3 C4 C5 C6 -0.5(7) . . . .
C4 C5 C6 C1 2.5(6) . . . .
C4 C5 C6 C7 177.3(4) . . . .
C5 C6 C7 N1 173.3(4) . . . .
C6 C1 C2 C3 0.9(5) . . . .
C8 O2 C3 C2 -0.9(6) . . . .
C8 O2 C3 C4 179.2(4) . . . .
C9 O3 N1 Ni1 11.6(4) . . . .
C9 O3 N1 C7 -172.4(3) . . . .
C10 O4 N2 Ni1 33.6(5) . . . .
C10 O4 N2 C11 -147.3(4) . . . .
C11 C12 C13 O5 -6.1(6) . . . .
C11 C12 C13 C14 174.0(3) . . . .
C11 C12 C17 C16 -177.4(4) . . . .
C12 C13 C14 C15 2.7(5) . . . .
C13 C12 C17 C16 -0.5(6) . . . .
C13 C14 C15 N3 -179.9(3) . . . .
C13 C14 C15 C16 0.2(5) . . . .
C14 C15 C16 C17 -3.3(6) . . . .
C15 N3 C18 C19 68.6(5) . . . .
C15 N3 C20 C21 -101.0(5) . . . .
C15 C16 C17 C12 3.5(6) . . . .
C17 C12 C13 O5 177.4(3) . . . .
C17 C12 C13 C14 -2.5(5) . . . .
C18 N3 C15 C14 -158.0(3) . . . .
C18 N3 C15 C16 21.9(5) . . . .
C18 N3 C20 C21 77.3(5) . . . .
C20 N3 C15 C14 20.3(6) . . . .
C20 N3 C15 C16 -159.8(4) . . . .
C20 N3 C18 C19 -109.8(4) . . . .
