#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:13:21 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179472 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/69/4336955.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_4336955
loop_
_publ_author_name
'Aloke Kumar Ghosh'
'Michael Shatruk'
'Valerio Bertolasi'
'Kausikisankar Pramanik'
'Debashis Ray'
_publ_contact_author_address
; Prof. Debashis Ray 
 Department of Chemistry 
 Indian Institute of Technology
 Kharagpur-721302
 India 
;
_publ_contact_author_email       dray@chem.iitkgp.ernet.in
_publ_contact_author_fax         03222-255303
_publ_contact_author_name        'Prof. Debashis Ray'
_publ_contact_author_phone       03222-283324
_publ_section_title
;
 Self-Assembled Tetra- and Pentanuclear Nickel(II) Aggregates From
 Phenoxido-Based Ligand -Bound {Ni2} Fragments: Carboxylate Bridge
 Controlled Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13894
_journal_page_last               13903
_journal_paper_doi               10.1021/ic401337q
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C48 H74 N4 Ni5 O20, 4(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C60 H106 N8 Ni5 O26'
_chemical_formula_weight         1649.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.9944(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.8638(8)
_cell_length_b                   16.5597(11)
_cell_length_c                   19.4940(14)
_cell_measurement_reflns_used    49815
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      1.61
_cell_volume                     3829.2(5)
_computing_cell_refinement       Brucker
_computing_data_collection       Brucker
_computing_data_reduction        Brucker
_computing_molecular_graphics    'ORTEP III (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Brucker-APEX-2 CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49815
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.285
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       block
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         8295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0485
_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)+(0.0760P)²+3.9089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                5903
_reflns_number_total             8295
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic401337q_si_002_2.cif
_cod_data_source_block           1.2H2O.4DMF
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4336955
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.0000 0.5000 0.0000 0.03445(16) Uani 1 2 d S
Ni2 Ni 0.23443(4) 0.36753(3) -0.03754(2) 0.03551(13) Uani 1 1 d .
Ni3 Ni 0.05591(4) 0.29303(3) 0.04675(2) 0.03926(14) Uani 1 1 d .
O1 O 0.1605(2) 0.25751(14) -0.03088(12) 0.0386(5) Uani 1 1 d .
O2 O 0.10592(19) 0.40744(14) 0.02427(12) 0.0341(5) Uani 1 1 d .
H2' H 0.137(3) 0.424(3) 0.060(2) 0.053(13) Uiso 1 1 d .
O4 O 0.3064(2) 0.48113(15) -0.03200(14) 0.0480(6) Uani 1 1 d .
H4' H 0.2902 0.5137 0.0054 0.058 Uiso 1 1 calc R
O3 O -0.0367(2) 0.33655(17) 0.12943(14) 0.0549(7) Uani 1 1 d .
H3' H -0.0136 0.3852 0.1490 0.066 Uiso 1 1 calc R
O5 O 0.3265(2) 0.33792(17) 0.04832(13) 0.0492(6) Uani 1 1 d .
O6 O 0.1925(2) 0.27930(17) 0.11321(13) 0.0509(7) Uani 1 1 d .
O7 O 0.1519(2) 0.39662(16) -0.12689(12) 0.0484(6) Uani 1 1 d .
O8 O -0.0804(2) 0.29946(16) -0.01782(16) 0.0566(7) Uani 1 1 d .
O9 O -0.1358(2) 0.42705(17) -0.02403(18) 0.0645(9) Uani 1 1 d .
O10 O -0.0550(3) 0.49257(18) 0.10178(14) 0.0649(9) Uani 1 1 d .
N1 N 0.3570(3) 0.32141(19) -0.09900(15) 0.0421(7) Uani 1 1 d .
N2 N 0.0083(3) 0.1776(2) 0.06356(19) 0.0513(8) Uani 1 1 d .
C1 C 0.2149(3) 0.1887(2) -0.03156(18) 0.0412(8) Uani 1 1 d .
C2 C 0.1701(3) 0.1191(2) 0.0011(2) 0.0463(9) Uani 1 1 d .
C3 C 0.2256(4) 0.0446(2) -0.0046(2) 0.0535(10) Uani 1 1 d .
H3 H 0.1946 -0.0006 0.0163 0.064 Uiso 1 1 calc R
C4 C 0.3268(4) 0.0358(2) -0.0408(2) 0.0527(10) Uani 1 1 d .
C5 C 0.3710(4) 0.1039(3) -0.0715(2) 0.0514(10) Uani 1 1 d .
H5 H 0.4376 0.0988 -0.0955 0.062 Uiso 1 1 calc R
C6 C 0.3200(3) 0.1802(2) -0.06799(19) 0.0435(9) Uani 1 1 d .
C7 C 0.3850(4) -0.0452(3) -0.0445(3) 0.0719(14) Uani 1 1 d .
H7A H 0.3419 -0.0847 -0.0202 0.108 Uiso 1 1 calc R
H7B H 0.4590 -0.0412 -0.0241 0.108 Uiso 1 1 calc R
H7C H 0.3910 -0.0613 -0.0917 0.108 Uiso 1 1 calc R
C8 C 0.3773(3) 0.2459(2) -0.10351(19) 0.0468(9) Uani 1 1 d .
H8 H 0.4350 0.2309 -0.1326 0.056 Uiso 1 1 calc R
C9 C 0.0649(4) 0.1168(2) 0.0412(2) 0.0554(11) Uani 1 1 d .
H9 H 0.0366 0.0659 0.0514 0.066 Uiso 1 1 calc R
C10 C -0.0980(4) 0.1605(3) 0.1001(3) 0.0730(15) Uani 1 1 d .
H10A H -0.1012 0.1033 0.1106 0.088 Uiso 1 1 calc R
H10B H -0.1614 0.1730 0.0699 0.088 Uiso 1 1 calc R
C11 C -0.1093(5) 0.2084(3) 0.1665(3) 0.093(2) Uani 1 1 d .
H11A H -0.1697 0.1847 0.1927 0.112 Uiso 1 1 calc R
H11B H -0.0402 0.2020 0.1933 0.112 Uiso 1 1 calc R
C12 C -0.1326(5) 0.2977(3) 0.1584(3) 0.0850(18) Uani 1 1 d .
H12A H -0.1982 0.3056 0.1287 0.102 Uiso 1 1 calc R
H12B H -0.1484 0.3212 0.2028 0.102 Uiso 1 1 calc R
C13 C 0.4262(4) 0.3763(3) -0.1416(2) 0.0552(11) Uani 1 1 d .
H13A H 0.3813 0.3947 -0.1806 0.066 Uiso 1 1 calc R
H13B H 0.4901 0.3466 -0.1591 0.066 Uiso 1 1 calc R
C14 C 0.4687(4) 0.4487(3) -0.1014(3) 0.0674(13) Uani 1 1 d .
H14A H 0.5273 0.4747 -0.1276 0.081 Uiso 1 1 calc R
H14B H 0.5032 0.4296 -0.0590 0.081 Uiso 1 1 calc R
C15 C 0.3809(4) 0.5122(3) -0.0838(2) 0.0583(11) Uani 1 1 d .
H15A H 0.4182 0.5606 -0.0668 0.070 Uiso 1 1 calc R
H15B H 0.3375 0.5264 -0.1246 0.070 Uiso 1 1 calc R
C16 C 0.2934(4) 0.2968(2) 0.0980(2) 0.0488(10) Uani 1 1 d .
C17 C 0.3846(5) 0.2645(5) 0.1448(3) 0.095(2) Uani 1 1 d .
H17A H 0.4041 0.3061 0.1779 0.114 Uiso 1 1 calc R
H17B H 0.3540 0.2193 0.1701 0.114 Uiso 1 1 calc R
C18 C 0.4832(7) 0.2390(7) 0.1139(4) 0.182(5) Uani 1 1 d .
H18A H 0.5347 0.2187 0.1483 0.274 Uiso 1 1 calc R
H18B H 0.5171 0.2837 0.0906 0.274 Uiso 1 1 calc R
H18C H 0.4659 0.1970 0.0814 0.274 Uiso 1 1 calc R
C19 C 0.0966(3) 0.4567(3) -0.14258(19) 0.0479(9) Uani 1 1 d .
C20 C 0.0779(7) 0.4723(5) -0.2179(3) 0.125(3) Uani 1 1 d .
H20A H -0.0006 0.4606 -0.2283 0.150 Uiso 1 1 calc R
H20B H 0.0882 0.5298 -0.2251 0.150 Uiso 1 1 calc R
C21 C 0.1401(10) 0.4335(6) -0.2654(3) 0.189(5) Uani 1 1 d .
H21A H 0.1154 0.4497 -0.3105 0.284 Uiso 1 1 calc R
H21B H 0.1306 0.3762 -0.2605 0.284 Uiso 1 1 calc R
H21C H 0.2182 0.4471 -0.2589 0.284 Uiso 1 1 calc R
C22 C -0.1467(3) 0.3529(2) -0.0351(2) 0.0482(9) Uani 1 1 d .
C23 C -0.2522(5) 0.3279(3) -0.0722(4) 0.093(2) Uani 1 1 d .
H23A H -0.3079 0.3701 -0.0661 0.111 Uiso 1 1 calc R
H23B H -0.2362 0.3254 -0.1208 0.111 Uiso 1 1 calc R
C24 C -0.3029(6) 0.2516(4) -0.0526(4) 0.118(3) Uani 1 1 d .
H24A H -0.3699 0.2425 -0.0798 0.178 Uiso 1 1 calc R
H24B H -0.3219 0.2534 -0.0049 0.178 Uiso 1 1 calc R
H24C H -0.2503 0.2086 -0.0600 0.178 Uiso 1 1 calc R
O11 O 0.6189(5) 0.0840(5) 0.8266(3) 0.146(2) Uani 1 1 d .
N3 N 0.7326(5) -0.0068(4) 0.7733(3) 0.1104(19) Uani 1 1 d .
C25 C 0.0816(10) 0.2231(5) 0.8094(4) 0.181(5) Uani 1 1 d .
H25A H 0.1365 0.2214 0.7738 0.271 Uiso 1 1 calc R
H25B H 0.1155 0.2448 0.8505 0.271 Uiso 1 1 calc R
H25C H 0.0196 0.2567 0.7951 0.271 Uiso 1 1 calc R
C26 C 0.0859(10) 0.0648(10) 0.7960(6) 0.247(8) Uani 1 1 d .
H26A H 0.1411 0.0746 0.7616 0.370 Uiso 1 1 calc R
H26B H 0.0246 0.0341 0.7765 0.370 Uiso 1 1 calc R
H26C H 0.1198 0.0350 0.8333 0.370 Uiso 1 1 calc R
C27 C -0.0331(9) 0.1337(5) 0.8691(5) 0.137(3) Uani 1 1 d .
H27 H -0.0693 0.1781 0.8879 0.165 Uiso 1 1 calc R
C28 C 0.8066(9) -0.0822(6) 0.7778(6) 0.171(4) Uani 1 1 d .
H28A H 0.8397 -0.0921 0.7340 0.256 Uiso 1 1 calc R
H28B H 0.7614 -0.1277 0.7905 0.256 Uiso 1 1 calc R
H28C H 0.8652 -0.0740 0.8117 0.256 Uiso 1 1 calc R
C29 C 0.7375(8) 0.0317(5) 0.7086(4) 0.134(3) Uani 1 1 d .
H29A H 0.7833 0.0003 0.6785 0.200 Uiso 1 1 calc R
H29B H 0.7697 0.0845 0.7141 0.200 Uiso 1 1 calc R
H29C H 0.6627 0.0364 0.6893 0.200 Uiso 1 1 calc R
C30 C 0.6781(7) 0.0192(6) 0.8275(4) 0.109(2) Uani 1 1 d .
H30 H 0.6827 -0.0107 0.8678 0.130 Uiso 1 1 calc R
N4 N 0.0421(5) 0.1442(3) 0.8224(2) 0.0822(13) Uani 1 1 d .
O12 O -0.0570(8) 0.0642(6) 0.8888(5) 0.239(5) Uani 1 1 d .
O1W O 0.6322(6) 0.2375(4) 0.7615(3) 0.161(2) Uani 1 1 d .
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
O2 Ni1 O2 180.0 3_565 .
O2 Ni1 O9 95.09(10) 3_565 3_565
O2 Ni1 O9 84.91(10) . 3_565
O2 Ni1 O9 84.91(10) 3_565 .
O2 Ni1 O9 95.09(10) . .
O9 Ni1 O9 180.0 3_565 .
O2 Ni1 O10 93.61(10) 3_565 .
O2 Ni1 O10 86.39(10) . .
O9 Ni1 O10 94.24(14) 3_565 .
O9 Ni1 O10 85.76(14) . .
O2 Ni1 O10 86.39(10) 3_565 3_565
O2 Ni1 O10 93.61(10) . 3_565
O9 Ni1 O10 85.76(14) 3_565 3_565
O9 Ni1 O10 94.24(14) . 3_565
O10 Ni1 O10 180.0 . 3_565
O1 Ni2 O7 93.73(11) . .
O1 Ni2 O5 87.57(11) . .
O7 Ni2 O5 176.26(11) . .
O1 Ni2 N1 90.85(11) . .
O7 Ni2 N1 85.64(11) . .
O5 Ni2 N1 90.84(11) . .
O1 Ni2 O2 85.74(9) . .
O7 Ni2 O2 94.25(10) . .
O5 Ni2 O2 89.34(10) . .
N1 Ni2 O2 176.57(11) . .
O1 Ni2 O4 173.19(10) . .
O7 Ni2 O4 91.23(11) . .
O5 Ni2 O4 87.77(11) . .
N1 Ni2 O4 94.18(12) . .
O2 Ni2 O4 89.25(10) . .
O1 Ni2 Ni3 43.79(7) . .
O7 Ni2 Ni3 103.52(8) . .
O5 Ni2 Ni3 79.83(8) . .
N1 Ni2 Ni3 133.55(9) . .
O2 Ni2 Ni3 43.17(7) . .
O4 Ni2 Ni3 130.28(7) . .
N2 Ni3 O8 85.89(12) . .
N2 Ni3 O2 176.74(12) . .
O8 Ni3 O2 92.85(10) . .
N2 Ni3 O1 91.30(12) . .
O8 Ni3 O1 92.46(11) . .
O2 Ni3 O1 85.75(9) . .
N2 Ni3 O6 90.73(13) . .
O8 Ni3 O6 176.61(11) . .
O2 Ni3 O6 90.51(10) . .
O1 Ni3 O6 87.32(10) . .
N2 Ni3 O3 92.80(13) . .
O8 Ni3 O3 92.08(12) . .
O2 Ni3 O3 90.24(10) . .
O1 Ni3 O3 174.09(11) . .
O6 Ni3 O3 88.38(11) . .
N2 Ni3 Ni2 133.32(10) . .
O8 Ni3 Ni2 101.69(9) . .
O2 Ni3 Ni2 44.04(6) . .
O1 Ni3 Ni2 42.93(7) . .
O6 Ni3 Ni2 80.43(8) . .
O3 Ni3 Ni2 132.16(8) . .
C1 O1 Ni2 124.6(2) . .
C1 O1 Ni3 124.0(2) . .
Ni2 O1 Ni3 93.28(10) . .
Ni1 O2 Ni3 124.80(12) . .
Ni1 O2 Ni2 124.36(11) . .
Ni3 O2 Ni2 92.79(9) . .
Ni1 O2 H2' 102(3) . .
Ni3 O2 H2' 104(3) . .
Ni2 O2 H2' 106(3) . .
C15 O4 Ni2 123.0(2) . .
C15 O4 H4' 118.5 . .
Ni2 O4 H4' 118.5 . .
C12 O3 Ni3 125.4(3) . .
C12 O3 H3' 117.3 . .
Ni3 O3 H3' 117.3 . .
C16 O5 Ni2 126.4(3) . .
C16 O6 Ni3 124.0(2) . .
C19 O7 Ni2 130.6(2) . .
C22 O8 Ni3 134.9(3) . .
C22 O9 Ni1 133.7(3) . .
C19 O10 Ni1 133.4(3) 3_565 .
C8 N1 C13 116.9(3) . .
C8 N1 Ni2 122.8(3) . .
C13 N1 Ni2 120.2(2) . .
C9 N2 C10 117.6(4) . .
C9 N2 Ni3 122.3(3) . .
C10 N2 Ni3 120.0(3) . .
O1 C1 C2 120.8(3) . .
O1 C1 C6 121.1(3) . .
C2 C1 C6 118.1(3) . .
C3 C2 C1 119.8(4) . .
C3 C2 C9 114.8(4) . .
C1 C2 C9 125.4(3) . .
C2 C3 C4 122.3(4) . .
C2 C3 H3 118.9 . .
C4 C3 H3 118.9 . .
C5 C4 C3 117.7(4) . .
C5 C4 C7 121.7(4) . .
C3 C4 C7 120.6(4) . .
C4 C5 C6 123.1(4) . .
C4 C5 H5 118.4 . .
C6 C5 H5 118.4 . .
C5 C6 C1 119.0(4) . .
C5 C6 C8 116.2(3) . .
C1 C6 C8 124.8(3) . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1 C8 C6 127.2(3) . .
N1 C8 H8 116.4 . .
C6 C8 H8 116.4 . .
N2 C9 C2 127.3(4) . .
N2 C9 H9 116.4 . .
C2 C9 H9 116.4 . .
N2 C10 C11 113.3(4) . .
N2 C10 H10A 108.9 . .
C11 C10 H10A 108.9 . .
N2 C10 H10B 108.9 . .
C11 C10 H10B 108.9 . .
H10A C10 H10B 107.7 . .
C12 C11 C10 116.0(5) . .
C12 C11 H11A 108.3 . .
C10 C11 H11A 108.3 . .
C12 C11 H11B 108.3 . .
C10 C11 H11B 108.3 . .
H11A C11 H11B 107.4 . .
O3 C12 C11 109.6(4) . .
O3 C12 H12A 109.8 . .
C11 C12 H12A 109.8 . .
O3 C12 H12B 109.8 . .
C11 C12 H12B 109.8 . .
H12A C12 H12B 108.2 . .
N1 C13 C14 112.1(3) . .
N1 C13 H13A 109.2 . .
C14 C13 H13A 109.2 . .
N1 C13 H13B 109.2 . .
C14 C13 H13B 109.2 . .
H13A C13 H13B 107.9 . .
C13 C14 C15 116.2(4) . .
C13 C14 H14A 108.2 . .
C15 C14 H14A 108.2 . .
C13 C14 H14B 108.2 . .
C15 C14 H14B 108.2 . .
H14A C14 H14B 107.4 . .
O4 C15 C14 109.9(3) . .
O4 C15 H15A 109.7 . .
C14 C15 H15A 109.7 . .
O4 C15 H15B 109.7 . .
C14 C15 H15B 109.7 . .
H15A C15 H15B 108.2 . .
O5 C16 O6 127.8(4) . .
O5 C16 C17 115.6(4) . .
O6 C16 C17 116.6(4) . .
C18 C17 C16 116.5(5) . .
C18 C17 H17A 108.2 . .
C16 C17 H17A 108.2 . .
C18 C17 H17B 108.2 . .
C16 C17 H17B 108.2 . .
H17A C17 H17B 107.3 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O7 C19 O10 126.5(3) . 3_565
O7 C19 C20 116.8(4) . .
O10 C19 C20 116.7(4) 3_565 .
C21 C20 C19 120.9(5) . .
C21 C20 H20A 107.1 . .
C19 C20 H20A 107.1 . .
C21 C20 H20B 107.1 . .
C19 C20 H20B 107.1 . .
H20A C20 H20B 106.8 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O8 C22 O9 126.6(4) . .
O8 C22 C23 117.5(4) . .
O9 C22 C23 115.9(4) . .
C24 C23 C22 117.4(5) . .
C24 C23 H23A 108.0 . .
C22 C23 H23A 108.0 . .
C24 C23 H23B 108.0 . .
C22 C23 H23B 108.0 . .
H23A C23 H23B 107.2 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C30 N3 C29 126.5(8) . .
C30 N3 C28 120.7(7) . .
C29 N3 C28 112.7(7) . .
N4 C25 H25A 109.5 . .
N4 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N4 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N4 C26 H26A 109.5 . .
N4 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N4 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O12 C27 N4 120.2(10) . .
O12 C27 H27 119.9 . .
N4 C27 H27 119.9 . .
N3 C28 H28A 109.5 . .
N3 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N3 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N3 C29 H29A 109.5 . .
N3 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N3 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O11 C30 N3 122.6(8) . .
O11 C30 H30 118.7 . .
N3 C30 H30 118.7 . .
C27 N4 C25 119.0(7) . .
C27 N4 C26 111.5(8) . .
C25 N4 C26 129.0(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2 2.033(2) 3_565
Ni1 O2 2.033(2) .
Ni1 O9 2.062(3) 3_565
Ni1 O9 2.062(3) .
Ni1 O10 2.103(3) .
Ni1 O10 2.103(3) 3_565
Ni2 O1 2.027(2) .
Ni2 O7 2.041(2) .
Ni2 O5 2.043(3) .
Ni2 N1 2.048(3) .
Ni2 O2 2.068(2) .
Ni2 O4 2.068(3) .
Ni2 Ni3 2.9713(6) .
Ni3 N2 2.022(3) .
Ni3 O8 2.035(3) .
Ni3 O2 2.035(2) .
Ni3 O1 2.059(2) .
Ni3 O6 2.070(3) .
Ni3 O3 2.094(3) .
O1 C1 1.310(4) .
O2 H2' 0.84(4) .
O4 C15 1.447(5) .
O4 H4' 0.9300 .
O3 C12 1.432(5) .
O3 H3' 0.9300 .
O5 C16 1.252(5) .
O6 C16 1.272(5) .
O7 C19 1.228(4) .
O8 C22 1.227(4) .
O9 C22 1.254(5) .
O10 C19 1.263(5) 3_565
N1 C8 1.277(5) .
N1 C13 1.488(5) .
N2 C9 1.289(5) .
N2 C10 1.486(5) .
C1 C2 1.424(5) .
C1 C6 1.452(5) .
C2 C3 1.404(5) .
C2 C9 1.485(6) .
C3 C4 1.411(6) .
C3 H3 0.9300 .
C4 C5 1.383(6) .
C4 C7 1.512(6) .
C5 C6 1.404(5) .
C5 H5 0.9300 .
C6 C8 1.463(6) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.526(8) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.512(7) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.515(6) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.524(6) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.502(6) .
C17 C18 1.390(9) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 O10 1.263(5) 3_565
C19 C20 1.503(6) .
C20 C21 1.356(9) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.493(6) .
C23 C24 1.453(8) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
O11 C30 1.283(9) .
N3 C30 1.320(9) .
N3 C29 1.416(8) .
N3 C28 1.527(10) .
C25 N4 1.412(8) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 N4 1.508(12) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 O12 1.247(10) .
C27 N4 1.297(10) .
C27 H27 0.9300 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30 0.9300 .
