#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:40:33 +0200 (Thu, 07 Nov 2019) $
#$Revision: 224075 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/83/7048399.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_7048399
loop_
_publ_author_name
'Slater-Parry, Mari E'
'Durrant, James P.'
'Howells, Joshua M.'
'Pitak, Mateusz B.'
'Horton, Peter N.'
'Klooster, Wim T.'
'Coles, Simon J.'
'O'Connor, Helen M'
'Brechin, Euan K.'
'Barra, Anne-Laure'
'Jones, Leigh F.'
_publ_section_title
;
 Crowding out: ligand modifications and their structure directing effects
 on brucite-like {Mₓ(μ₃-OH)y} (M =
 Co(ii), Ni(ii)) core growth within polymetallic cages.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1477
_journal_page_last               1488
_journal_paper_doi               10.1039/c8dt04229b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C60 H70 N4 O12 Ni4 (N2 O7 H2)'
_chemical_formula_sum            'C60 H72 N6 Ni4 O19'
_chemical_formula_weight         1416.07
_chemical_name_common            '[Ni4]'
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-12-12 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                93.1290(10)
_cell_angle_beta                 105.662(2)
_cell_angle_gamma                105.280(2)
_cell_formula_units_Z            1
_cell_length_a                   9.0156(2)
_cell_length_b                   12.5137(2)
_cell_length_c                   14.5497(2)
_cell_measurement_reflns_used    14425
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      70.3320
_cell_measurement_theta_min      4.5360
_cell_volume                     1510.62(5)
_computing_cell_refinement       'crysalispro 1.171.39.9g (rigaku od, 2015)'
_computing_data_collection       'crysalispro 1.171.39.9g (rigaku od, 2015)'
_computing_data_reduction        'crysalispro 1.171.39.9g (rigaku od, 2015)'
_computing_molecular_graphics
'ORTEX - P. McArdle, J.Appl.Cryst.,1995,28,65-65.'
_computing_publication_material
'Oscail - P. McArdle, J.Appl.Cryst.,2017,50,320-326.'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
'SHELXT - G.M.Sheldrick,Acta Crystallogr.A71(2015)3-8.'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'xtalab afc11 (rcd3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28299
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.241
_diffrn_reflns_theta_min         3.696
_diffrn_source                   'fine-focus sealed x-ray tube'
_exptl_absorpt_coefficient_mu    2.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
crysalispro 1.171.39.9g (rigaku oxford diffraction, 2015)
empirical absorption correction using spherical harmonics,
 implemented in scale3 abspack scaling algorithm.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             738
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeCN'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         5493
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.112
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0606P)²+1.1091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1036
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5011
_reflns_number_total             5493
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04229b2.cif
_cod_data_source_block           msp11a
_cod_depositor_comments
'Adding full bibliography for 7048397--7048403.cif.'
_cod_database_code               7048399
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.55410(4) 0.57048(3) 0.69037(2) 0.02222(12) Uani 1 1 d . . . . .
O1 O 0.39588(19) 0.51080(12) 0.55082(10) 0.0246(3) Uani 1 1 d . . . . .
H1 H 0.279886 0.498165 0.538856 0.030 Uiso 1 1 calc R U . . .
H6B H 0.381(3) 0.488(2) 0.799(2) 0.040(8) Uiso 1 1 d . . . . .
H2H H 0.700(3) 0.706(2) 0.3924(19) 0.027(7) Uiso 1 1 d . . . . .
H6A H 0.287(4) 0.512(3) 0.715(3) 0.065(10) Uiso 1 1 d . . . . .
N1 N 0.7402(2) 0.60647(14) 0.82216(12) 0.0239(4) Uani 1 1 d . . . . .
H1H H 0.701618 0.640636 0.869793 0.029 Uiso 1 1 calc R U . . .
C1 C 0.7338(3) 0.2324(2) 0.48335(17) 0.0350(5) Uani 1 1 d . . . . .
H1A H 0.719894 0.160357 0.505125 0.053 Uiso 1 1 calc R U . . .
H1C H 0.843302 0.262380 0.483170 0.053 Uiso 1 1 calc R U . . .
H1B H 0.663144 0.224951 0.419302 0.053 Uiso 1 1 calc R U . . .
Ni2 Ni 0.48256(4) 0.38180(3) 0.52288(2) 0.02066(11) Uani 1 1 d . . . . .
O2 O 0.61726(17) 0.43590(12) 0.65800(10) 0.0240(3) Uani 1 1 d . . . . .
N2 N 0.6701(2) 0.74618(15) 0.42626(12) 0.0228(4) Uani 1 1 d . . . . .
C2 C 0.7996(3) 0.33770(17) 0.63979(15) 0.0250(4) Uani 1 1 d . . . . .
O3 O 0.69681(18) 0.30582(12) 0.54636(10) 0.0263(3) Uani 1 1 d . . . . .
N3 N 0.0484(5) 0.5449(3) 0.5782(3) 0.0356(9) Uani 0.5 1 d . . P A -1
C3 C 0.9352(3) 0.30373(18) 0.67705(16) 0.0283(5) Uani 1 1 d . . . . .
H3 H 0.966584 0.257551 0.638512 0.034 Uiso 1 1 calc R U . . .
O4 O 0.66158(18) 0.67691(11) 0.61349(10) 0.0250(3) Uani 1 1 d . . . . .
N4 N 0.495(4) 0.508(3) 1.0090(18) 0.031(2) Uani 0.5 1 d . . P B -1
C4 C 1.0242(3) 0.33987(18) 0.77345(17) 0.0306(5) Uani 1 1 d . . . . .
H4 H 1.116544 0.318456 0.799197 0.037 Uiso 1 1 calc R U . . .
O5 O 0.53334(19) 0.74267(12) 0.74056(10) 0.0280(3) Uani 1 1 d . . . . .
C5 C 0.9761(3) 0.40735(18) 0.83095(16) 0.0290(5) Uani 1 1 d . . . . .
H5 H 1.036181 0.430542 0.895162 0.035 Uiso 1 1 calc R U . . .
O6 O 0.3737(2) 0.48652(14) 0.74220(12) 0.0303(4) Uani 1 1 d . . . . .
C6 C 0.8384(3) 0.44111(17) 0.79388(15) 0.0255(4) Uani 1 1 d . . . . .
O7 O 0.1302(17) 0.5735(12) 0.6648(11) 0.076(4) Uani 0.5 1 d . . P A -1
C7 C 0.7511(2) 0.40786(16) 0.69695(15) 0.0233(4) Uani 1 1 d . . . . .
O8 O 0.0644(4) 0.4656(3) 0.5280(3) 0.0375(8) Uani 0.5 1 d . . P A -1
C8 C 0.7741(3) 0.50332(18) 0.85812(15) 0.0267(5) Uani 1 1 d . . . . .
H8B H 0.675691 0.453760 0.864432 0.032 Uiso 1 1 calc R U . . .
H8A H 0.851672 0.523798 0.921713 0.032 Uiso 1 1 calc R U . . .
O9 O -0.0607(4) 0.5877(3) 0.5430(3) 0.0520(10) Uani 0.5 1 d . . P A -1
C9 C 0.8891(3) 0.69028(17) 0.81719(15) 0.0259(4) Uani 1 1 d . . . . .
H9B H 0.860004 0.754201 0.791289 0.031 Uiso 1 1 calc R U . . .
H9A H 0.932646 0.657467 0.772414 0.031 Uiso 1 1 calc R U . . .
O10 O 0.4779(5) 0.5585(3) 0.9297(3) 0.0451(9) Uani 0.5 1 d . . P B -1
C10 C 1.0195(3) 0.73111(17) 0.91223(15) 0.0254(4) Uani 1 1 d . . . . .
O11 O 0.5973(5) 0.5701(3) 1.0799(2) 0.0501(10) Uani 0.5 1 d . . P B -1
C11 C 1.0009(3) 0.80368(19) 0.98159(16) 0.0296(5) Uani 1 1 d . . . . .
H11 H 0.906312 0.824296 0.970059 0.035 Uiso 1 1 calc R U . . .
O12 O 0.4233(5) 0.4131(3) 1.0037(3) 0.0451(9) Uani 0.5 1 d . . P B -1
C12 C 1.1224(3) 0.84554(19) 1.06788(16) 0.0331(5) Uani 1 1 d . . . . .
H12 H 1.108753 0.893494 1.113995 0.040 Uiso 1 1 calc R U . . .
O13 O -0.1259(10) 0.4231(8) 0.3340(7) 0.030(2) Uani 0.5 1 d G . P C -1
H13B H -0.157703 0.385072 0.278498 0.045 Uiso 0.5 1 d G U P C -1
H13A H -0.056944 0.394647 0.367468 0.045 Uiso 0.5 1 d G U P C -1
C13 C 1.2637(3) 0.81559(19) 1.08489(16) 0.0334(5) Uani 1 1 d . . . . .
H13 H 1.345408 0.843942 1.142335 0.040 Uiso 1 1 calc R U . . .
C14 C 1.2836(3) 0.74358(19) 1.01665(16) 0.0316(5) Uani 1 1 d . . . . .
H14 H 1.378599 0.723586 1.028165 0.038 Uiso 1 1 calc R U . . .
C15 C 1.1612(3) 0.70115(18) 0.93084(16) 0.0289(5) Uani 1 1 d . . . . .
H15 H 1.174603 0.652147 0.885421 0.035 Uiso 1 1 calc R U . . .
C16 C 0.4718(3) 0.7748(2) 0.81513(19) 0.0395(6) Uani 1 1 d . . . . .
H16B H 0.424985 0.709618 0.840872 0.059 Uiso 1 1 calc R U . . .
H16C H 0.391227 0.811164 0.789179 0.059 Uiso 1 1 calc R U . . .
H16A H 0.557851 0.825337 0.865450 0.059 Uiso 1 1 calc R U . . .
C17 C 0.6207(3) 0.82696(17) 0.70154(14) 0.0243(4) Uani 1 1 d . . . . .
C18 C 0.6434(3) 0.94030(18) 0.72405(16) 0.0297(5) Uani 1 1 d . . . . .
H18 H 0.601608 0.965786 0.769893 0.036 Uiso 1 1 calc R U . . .
C19 C 0.7301(3) 1.01534(18) 0.67677(16) 0.0312(5) Uani 1 1 d . . . . .
H19 H 0.748494 1.091761 0.692087 0.037 Uiso 1 1 calc R U . . .
C20 C 0.7891(3) 0.97670(18) 0.60701(16) 0.0285(5) Uani 1 1 d . . . . .
H20 H 0.845957 1.027606 0.575526 0.034 Uiso 1 1 calc R U . . .
C21 C 0.7644(2) 0.86253(17) 0.58330(14) 0.0241(4) Uani 1 1 d . . . . .
C22 C 0.6822(3) 0.78704(16) 0.63258(14) 0.0243(4) Uani 1 1 d . . . . .
C23 C 0.8159(3) 0.81371(17) 0.50409(14) 0.0246(4) Uani 1 1 d . . . . .
H23A H 0.878214 0.873376 0.478087 0.030 Uiso 1 1 calc R U . . .
H23B H 0.882968 0.766685 0.529733 0.030 Uiso 1 1 calc R U . . .
C24 C 0.5868(3) 0.81846(17) 0.36689(15) 0.0246(4) Uani 1 1 d . . . . .
H24A H 0.569445 0.873041 0.409696 0.029 Uiso 1 1 calc R U . . .
H24B H 0.481929 0.772324 0.327257 0.029 Uiso 1 1 calc R U . . .
C25 C 0.6759(3) 0.87962(18) 0.30232(15) 0.0251(4) Uani 1 1 d . . . . .
C26 C 0.7525(3) 0.99416(19) 0.32236(18) 0.0334(5) Uani 1 1 d . . . . .
H26 H 0.752261 1.034216 0.378051 0.040 Uiso 1 1 calc R U . . .
C27 C 0.8295(3) 1.0494(2) 0.2600(2) 0.0430(6) Uani 1 1 d . . . . .
H27 H 0.880930 1.125786 0.274249 0.052 Uiso 1 1 calc R U . . .
C28 C 0.8293(3) 0.9908(3) 0.1772(2) 0.0477(7) Uani 1 1 d . . . . .
H28 H 0.879646 1.027736 0.135173 0.057 Uiso 1 1 calc R U . . .
C29 C 0.7541(4) 0.8766(3) 0.15628(19) 0.0455(7) Uani 1 1 d . . . . .
H29 H 0.754472 0.836998 0.100400 0.055 Uiso 1 1 calc R U . . .
C30 C 0.6784(3) 0.8217(2) 0.21888(17) 0.0329(5) Uani 1 1 d . . . . .
H30 H 0.628758 0.745015 0.204776 0.039 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
O2 Ni1 O4 100.22(6) . .
O2 Ni1 O6 95.05(7) . .
O4 Ni1 O6 157.52(7) . .
O2 Ni1 O1 78.88(6) . .
O4 Ni1 O1 79.25(6) . .
O6 Ni1 O1 87.70(7) . .
O2 Ni1 N1 88.94(6) . .
O4 Ni1 N1 99.91(6) . .
O6 Ni1 N1 96.75(7) . .
O1 Ni1 N1 167.38(7) . .
O2 Ni1 O5 168.95(6) . .
O4 Ni1 O5 74.76(6) . .
O6 Ni1 O5 92.73(6) . .
O1 Ni1 O5 109.30(6) . .
N1 Ni1 O5 82.36(6) . .
Ni2 O1 Ni2 95.60(6) . 2_666
Ni2 O1 Ni1 97.24(6) . .
Ni2 O1 Ni1 98.35(6) 2_666 .
Ni2 O1 H1 120.1 . .
Ni2 O1 H1 120.1 2_666 .
Ni1 O1 H1 120.1 . .
C9 N1 C8 111.81(17) . .
C9 N1 Ni1 112.23(12) . .
C8 N1 Ni1 112.29(12) . .
C9 N1 H1H 106.7 . .
C8 N1 H1H 106.7 . .
Ni1 N1 H1H 106.7 . .
O3 C1 H1A 109.5 . .
O3 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
O3 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
H1C C1 H1B 109.5 . .
O2 Ni2 O4 177.91(6) . 2_666
O2 Ni2 O1 80.60(6) . .
O4 Ni2 O1 99.21(6) 2_666 .
O2 Ni2 O1 101.79(6) . 2_666
O4 Ni2 O1 80.24(6) 2_666 2_666
O1 Ni2 O1 84.40(6) . 2_666
O2 Ni2 N2 88.78(6) . 2_666
O4 Ni2 N2 89.19(6) 2_666 2_666
O1 Ni2 N2 98.97(7) . 2_666
O1 Ni2 N2 169.32(6) 2_666 2_666
O2 Ni2 O3 73.79(6) . .
O4 Ni2 O3 106.98(6) 2_666 .
O1 Ni2 O3 149.38(6) . .
O1 Ni2 O3 84.67(6) 2_666 .
N2 Ni2 O3 97.02(6) 2_666 .
C7 O2 Ni2 122.75(13) . .
C7 O2 Ni1 130.20(12) . .
Ni2 O2 Ni1 103.01(6) . .
C24 N2 C23 111.81(16) . .
C24 N2 Ni2 114.70(13) . 2_666
C23 N2 Ni2 112.98(13) . 2_666
C24 N2 H2H 110.6(18) . .
C23 N2 H2H 107.5(18) . .
Ni2 N2 H2H 98.3(18) 2_666 .
C3 C2 O3 125.3(2) . .
C3 C2 C7 121.2(2) . .
O3 C2 C7 113.46(18) . .
C2 O3 C1 117.66(17) . .
C2 O3 Ni2 111.29(12) . .
C1 O3 Ni2 131.01(13) . .
O9 N3 O7 120.0(8) . .
O9 N3 O8 118.7(4) . .
O7 N3 O8 120.9(8) . .
C2 C3 C4 118.9(2) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C22 O4 Ni1 119.66(13) . .
C22 O4 Ni2 110.18(12) . 2_666
Ni1 O4 Ni2 102.07(6) . 2_666
O12 N4 O11 129(3) . .
O12 N4 O10 120(2) . .
O11 N4 O10 112(3) . .
C5 C4 C3 120.4(2) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C17 O5 C16 117.77(17) . .
C17 O5 Ni1 111.17(12) . .
C16 O5 Ni1 129.98(13) . .
C4 C5 C6 120.9(2) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
Ni1 O6 H6B 124(2) . .
Ni1 O6 H6A 106(2) . .
H6B O6 H6A 106(3) . .
C7 C6 C5 119.1(2) . .
C7 C6 C8 119.35(19) . .
C5 C6 C8 121.34(19) . .
O2 C7 C6 121.72(19) . .
O2 C7 C2 118.70(18) . .
C6 C7 C2 119.48(19) . .
N1 C8 C6 113.74(17) . .
N1 C8 H8B 108.8 . .
C6 C8 H8B 108.8 . .
N1 C8 H8A 108.8 . .
C6 C8 H8A 108.8 . .
H8B C8 H8A 107.7 . .
N1 C9 C10 115.01(17) . .
N1 C9 H9B 108.5 . .
C10 C9 H9B 108.5 . .
N1 C9 H9A 108.5 . .
C10 C9 H9A 108.5 . .
H9B C9 H9A 107.5 . .
C15 C10 C11 118.8(2) . .
C15 C10 C9 121.2(2) . .
C11 C10 C9 119.9(2) . .
C12 C11 C10 120.6(2) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C13 C12 C11 119.8(2) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
H13B O13 H13A 104.5 . .
C14 C13 C12 120.2(2) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C13 C14 C15 119.9(2) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C10 C15 C14 120.7(2) . .
C10 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
O5 C16 H16B 109.5 . .
O5 C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O5 C16 H16A 109.5 . .
H16B C16 H16A 109.5 . .
H16C C16 H16A 109.5 . .
C18 C17 O5 125.2(2) . .
C18 C17 C22 121.4(2) . .
O5 C17 C22 113.38(18) . .
C17 C18 C19 118.8(2) . .
C17 C18 H18 120.6 . .
C19 C18 H18 120.6 . .
C20 C19 C18 120.3(2) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C19 C20 C21 121.0(2) . .
C19 C20 H20 119.5 . .
C21 C20 H20 119.5 . .
C20 C21 C22 119.0(2) . .
C20 C21 C23 124.03(19) . .
C22 C21 C23 116.89(18) . .
O4 C22 C21 120.27(19) . .
O4 C22 C17 120.32(18) . .
C21 C22 C17 119.41(19) . .
N2 C23 C21 109.31(17) . .
N2 C23 H23A 109.8 . .
C21 C23 H23A 109.8 . .
N2 C23 H23B 109.8 . .
C21 C23 H23B 109.8 . .
H23A C23 H23B 108.3 . .
N2 C24 C25 114.69(18) . .
N2 C24 H24A 108.6 . .
C25 C24 H24A 108.6 . .
N2 C24 H24B 108.6 . .
C25 C24 H24B 108.6 . .
H24A C24 H24B 107.6 . .
C30 C25 C26 118.5(2) . .
C30 C25 C24 119.6(2) . .
C26 C25 C24 121.8(2) . .
C27 C26 C25 120.8(2) . .
C27 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C28 C27 C26 119.9(2) . .
C28 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
C27 C28 C29 120.2(2) . .
C27 C28 H28 119.9 . .
C29 C28 H28 119.9 . .
C28 C29 C30 119.8(3) . .
C28 C29 H29 120.1 . .
C30 C29 H29 120.1 . .
C29 C30 C25 120.8(2) . .
C29 C30 H30 119.6 . .
C25 C30 H30 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2 1.9865(15) .
Ni1 O4 2.0079(15) .
Ni1 O6 2.0414(17) .
Ni1 O1 2.1033(14) .
Ni1 N1 2.1131(17) .
Ni1 O5 2.3078(15) .
O1 Ni2 2.0364(15) .
O1 Ni2 2.0428(15) 2_666
O1 H1 0.9800 .
N1 C9 1.492(3) .
N1 C8 1.493(3) .
N1 H1H 0.9800 .
C1 O3 1.425(3) .
C1 H1A 0.9600 .
C1 H1C 0.9600 .
C1 H1B 0.9600 .
Ni2 O2 1.9825(14) .
Ni2 O4 2.0274(14) 2_666
Ni2 N2 2.1271(18) 2_666
Ni2 O3 2.3235(15) .
O2 C7 1.333(3) .
N2 C24 1.491(3) .
N2 C23 1.493(3) .
N2 H2H 0.83(3) .
C2 C3 1.382(3) .
C2 O3 1.390(2) .
C2 C7 1.404(3) .
N3 O9 1.247(5) .
N3 O7 1.253(15) .
N3 O8 1.262(6) .
C3 C4 1.396(3) .
C3 H3 0.9300 .
O4 C22 1.344(2) .
N4 O12 1.18(4) .
N4 O11 1.24(3) .
N4 O10 1.34(3) .
C4 C5 1.384(3) .
C4 H4 0.9300 .
O5 C17 1.387(3) .
O5 C16 1.429(3) .
C5 C6 1.396(3) .
C5 H5 0.9300 .
O6 H6B 0.81(3) .
O6 H6A 0.92(4) .
C6 C7 1.395(3) .
C6 C8 1.505(3) .
C8 H8B 0.9700 .
C8 H8A 0.9700 .
C9 C10 1.511(3) .
C9 H9B 0.9700 .
C9 H9A 0.9700 .
C10 C15 1.387(3) .
C10 C11 1.394(3) .
C11 C12 1.391(3) .
C11 H11 0.9300 .
C12 C13 1.384(4) .
C12 H12 0.9300 .
O13 H13B 0.8500 .
O13 H13A 0.8500 .
C13 C14 1.383(3) .
C13 H13 0.9300 .
C14 C15 1.390(3) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C16 H16A 0.9600 .
C17 C18 1.386(3) .
C17 C22 1.399(3) .
C18 C19 1.393(3) .
C18 H18 0.9300 .
C19 C20 1.386(3) .
C19 H19 0.9300 .
C20 C21 1.395(3) .
C20 H20 0.9300 .
C21 C22 1.395(3) .
C21 C23 1.509(3) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.508(3) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C30 1.389(3) .
C25 C26 1.393(3) .
C26 C27 1.393(4) .
C26 H26 0.9300 .
C27 C28 1.374(4) .
C27 H27 0.9300 .
C28 C29 1.387(4) .
C28 H28 0.9300 .
C29 C30 1.387(3) .
C29 H29 0.9300 .
C30 H30 0.9300 .
