#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:56:22 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180019 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/13/7031387.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_7031387
loop_
_publ_author_name
'Bhattacharya, Sagarika'
'Sasmal, Sujit'
'Carrella, Luca'
'Rentschler, Eva'
'Mohanta, Sasankasekhar'
_publ_section_title
;
 Syntheses, crystal structures and magnetic properties of a series of
 μ-phenoxo-μ1,1-carboxylato-μ1,3-carboxylato trinickel(ii) compounds.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12065
_journal_page_last               12076
_journal_paper_doi               10.1039/c4dt00862f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C56 H57 N5 Ni3 O10'
_chemical_formula_weight         1136.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.754(3)
_cell_angle_beta                 95.086(4)
_cell_angle_gamma                111.703(3)
_cell_formula_units_Z            2
_cell_length_a                   13.709(3)
_cell_length_b                   14.024(3)
_cell_length_c                   16.630(4)
_cell_measurement_reflns_used    1686
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.07
_cell_measurement_theta_min      2.41
_cell_volume                     2663.0(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ 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  0.0826
_diffrn_reflns_av_sigmaI/netI    0.1730
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19449
_diffrn_reflns_theta_full        25.56
_diffrn_reflns_theta_max         25.56
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.112
_exptl_absorpt_correction_T_max  0.8082
_exptl_absorpt_correction_T_min  0.7608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.774
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         9770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1943
_refine_ls_R_factor_gt           0.0849
_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)+(0.0800P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2378
_reflns_number_gt                4066
_reflns_number_total             9770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00862f2.cif
_cod_data_source_block           added_by_encifer
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031386--7031393.cif.
;
_cod_original_cell_volume        2663.2(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7031387
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.5745(11) 0.5792(11) -0.1466(11) 0.1184(17) Uani 1 1 d .
C2 C 0.4690(10) 0.5818(10) -0.1718(9) 0.1184(17) Uani 1 1 d .
H2 H 0.4173 0.5633 -0.1407 0.142 Uiso 1 1 calc R
C3 C 0.4436(9) 0.6115(10) -0.2416(7) 0.094(4) Uani 1 1 d .
H3 H 0.3786 0.6164 -0.2543 0.112 Uiso 1 1 calc R
C4 C 0.5199(11) 0.6327(12) -0.2898(7) 0.111(5) Uani 1 1 d .
H4 H 0.5049 0.6501 -0.3368 0.134 Uiso 1 1 calc R
C5 C 0.6118(10) 0.6287(9) -0.2707(7) 0.088(3) Uani 1 1 d .
H5 H 0.6612 0.6444 -0.3042 0.106 Uiso 1 1 calc R
C6 C 0.6383(9) 0.6023(8) -0.2034(7) 0.077(3) Uani 1 1 d .
C7 C 0.7484(9) 0.6074(9) -0.1835(7) 0.076(3) Uani 1 1 d .
H7 H 0.7869 0.6116 -0.2263 0.092 Uiso 1 1 calc R
C8 C 0.9081(10) 0.6285(12) -0.1027(9) 0.119(5) Uani 1 1 d .
H8A H 0.9533 0.7087 -0.0847 0.143 Uiso 1 1 calc R
H8B H 0.9203 0.5847 -0.1582 0.143 Uiso 1 1 calc R
C9 C 0.9376(11) 0.5967(15) -0.0336(11) 0.149(6) Uani 1 1 d .
H9A H 0.9091 0.5143 -0.0594 0.179 Uiso 1 1 calc R
H9B H 1.0162 0.6280 -0.0151 0.179 Uiso 1 1 calc R
C10 C 0.9686(11) 0.7553(12) 0.1059(11) 0.1184(17) Uani 1 1 d .
H10A H 1.0411 0.7787 0.0968 0.142 Uiso 1 1 calc R
H10B H 0.9378 0.8032 0.0958 0.142 Uiso 1 1 calc R
C11 C 0.9725(16) 0.7640(14) 0.1943(11) 0.192(8) Uani 1 1 d .
H11A H 0.9284 0.8009 0.2213 0.230 Uiso 1 1 calc R
H11B H 1.0467 0.8082 0.2317 0.230 Uiso 1 1 calc R
C12 C 0.9293(19) 0.6463(17) 0.1852(12) 0.235(12) Uani 1 1 d .
H12A H 0.9802 0.6398 0.2249 0.282 Uiso 1 1 calc R
H12B H 0.8609 0.6269 0.2019 0.282 Uiso 1 1 calc R
C13 C 0.9139(10) 0.5753(12) 0.1006(10) 0.124(5) Uani 1 1 d .
H13A H 0.8498 0.5042 0.0828 0.149 Uiso 1 1 calc R
H13B H 0.9763 0.5589 0.0937 0.149 Uiso 1 1 calc R
C14 C 0.6124(8) 0.3480(8) -0.0545(5) 0.053(2) Uani 1 1 d .
C15 C 0.6037(9) 0.2304(9) -0.0832(6) 0.062(3) Uani 1 1 d .
C16 C 0.6861(9) 0.2034(10) -0.1085(6) 0.078(3) Uani 1 1 d .
H16 H 0.7500 0.2593 -0.1078 0.093 Uiso 1 1 calc R
C17 C 0.6741(14) 0.0919(13) -0.1355(8) 0.113(5) Uani 1 1 d .
H17 H 0.7312 0.0745 -0.1503 0.136 Uiso 1 1 calc R
C18 C 0.5804(15) 0.0094(13) -0.1400(9) 0.126(6) Uani 1 1 d .
H18 H 0.5717 -0.0654 -0.1604 0.152 Uiso 1 1 calc R
C19 C 0.4993(14) 0.0356(11) -0.1150(9) 0.122(5) Uani 1 1 d .
H19 H 0.4347 -0.0218 -0.1183 0.146 Uiso 1 1 calc R
C20 C 0.5104(11) 0.1487(11) -0.0835(8) 0.099(4) Uani 1 1 d .
H20 H 0.4555 0.1668 -0.0636 0.118 Uiso 1 1 calc R
C21 C 0.6943(8) 0.7144(10) 0.1154(6) 0.065(3) Uani 1 1 d .
C22 C 0.6771(8) 0.7907(9) 0.2001(6) 0.066(3) Uani 1 1 d .
C23 C 0.7382(9) 0.9055(10) 0.2369(8) 0.093(4) Uani 1 1 d .
H23 H 0.7895 0.9377 0.2102 0.112 Uiso 1 1 calc R
C24 C 0.7229(10) 0.9733(10) 0.3144(10) 0.109(4) Uani 1 1 d .
H24 H 0.7672 1.0513 0.3421 0.131 Uiso 1 1 calc R
C25 C 0.6438(12) 0.9275(14) 0.3510(8) 0.112(5) Uani 1 1 d .
H25 H 0.6311 0.9748 0.4011 0.134 Uiso 1 1 calc R
C26 C 0.5836(9) 0.8132(11) 0.3147(7) 0.084(3) Uani 1 1 d .
H26 H 0.5315 0.7825 0.3415 0.101 Uiso 1 1 calc R
C27 C 0.5983(7) 0.7410(9) 0.2381(6) 0.063(3) Uani 1 1 d .
H27 H 0.5571 0.6624 0.2130 0.076 Uiso 1 1 calc R
C28 C -0.0768(7) 0.3235(8) 0.2973(6) 0.057(2) Uani 1 1 d .
C29 C -0.1253(7) 0.3849(9) 0.2711(6) 0.070(3) Uani 1 1 d .
H29 H -0.1197 0.4533 0.3142 0.083 Uiso 1 1 calc R
C30 C -0.1794(9) 0.3466(11) 0.1852(7) 0.093(4) Uani 1 1 d .
H30 H -0.2110 0.3884 0.1706 0.111 Uiso 1 1 calc R
C31 C -0.1887(11) 0.2461(14) 0.1185(8) 0.115(5) Uani 1 1 d .
H31 H -0.2275 0.2195 0.0598 0.138 Uiso 1 1 calc R
C32 C -0.1410(10) 0.1882(11) 0.1397(7) 0.107(4) Uani 1 1 d .
H32 H -0.1454 0.1222 0.0941 0.128 Uiso 1 1 calc R
C33 C -0.0848(8) 0.2217(9) 0.2269(6) 0.073(3) Uani 1 1 d .
C34 C -0.0375(10) 0.1525(9) 0.2405(8) 0.087(4) Uani 1 1 d .
H34 H -0.0452 0.0904 0.1891 0.105 Uiso 1 1 calc R
C35 C 0.0607(10) 0.0879(11) 0.3147(9) 0.1184(17) Uani 1 1 d .
H35A H 0.0708 0.0508 0.2560 0.142 Uiso 1 1 calc R
H35B H 0.0125 0.0295 0.3292 0.142 Uiso 1 1 calc R
C36 C 0.1715(10) 0.1579(11) 0.3859(9) 0.1184(17) Uani 1 1 d .
H36A H 0.2214 0.2139 0.3701 0.142 Uiso 1 1 calc R
H36B H 0.2035 0.1083 0.3904 0.142 Uiso 1 1 calc R
C37 C 0.2669(10) 0.2937(11) 0.5323(9) 0.1184(17) Uani 1 1 d .
H37A H 0.3033 0.3589 0.5202 0.142 Uiso 1 1 calc R
H37B H 0.3102 0.2519 0.5295 0.142 Uiso 1 1 calc R
C38 C 0.2221(11) 0.3254(12) 0.6263(10) 0.1184(17) Uani 1 1 d .
H38A H 0.2750 0.3432 0.6787 0.142 Uiso 1 1 calc R
H38B H 0.2008 0.3870 0.6378 0.142 Uiso 1 1 calc R
C39 C 0.1259(11) 0.2119(14) 0.5956(9) 0.148(6) Uani 1 1 d .
H39A H 0.0654 0.2258 0.6141 0.177 Uiso 1 1 calc R
H39B H 0.1435 0.1721 0.6273 0.177 Uiso 1 1 calc R
C40 C 0.0863(11) 0.1300(12) 0.4927(10) 0.1184(17) Uani 1 1 d .
H40A H 0.1091 0.0691 0.4764 0.142 Uiso 1 1 calc R
H40B H 0.0088 0.1002 0.4676 0.142 Uiso 1 1 calc R
C41 C 0.2118(7) 0.4918(8) 0.4835(6) 0.049(2) Uani 1 1 d .
C42 C 0.3042(7) 0.6093(8) 0.5201(6) 0.055(2) Uani 1 1 d .
C43 C 0.3880(8) 0.6307(10) 0.4800(7) 0.078(3) Uani 1 1 d .
H43 H 0.3887 0.5722 0.4301 0.093 Uiso 1 1 calc R
C44 C 0.4701(9) 0.7381(12) 0.5136(9) 0.097(4) Uani 1 1 d .
H44 H 0.5256 0.7537 0.4853 0.116 Uiso 1 1 calc R
C45 C 0.4705(9) 0.8230(11) 0.5893(9) 0.104(4) Uani 1 1 d .
H45 H 0.5291 0.8948 0.6142 0.124 Uiso 1 1 calc R
C46 C 0.3882(9) 0.8042(9) 0.6278(7) 0.083(3) Uani 1 1 d .
H46 H 0.3870 0.8634 0.6769 0.100 Uiso 1 1 calc R
C47 C 0.3050(7) 0.6954(9) 0.5935(7) 0.064(3) Uani 1 1 d .
H47 H 0.2487 0.6809 0.6211 0.077 Uiso 1 1 calc R
C48 C -0.0949(7) 0.3024(8) 0.5425(5) 0.048(2) Uani 1 1 d .
C49 C -0.1696(6) 0.2516(8) 0.5910(5) 0.049(2) Uani 1 1 d .
C50 C -0.2089(8) 0.3162(9) 0.6514(6) 0.070(3) Uani 1 1 d .
H50 H -0.1876 0.3922 0.6629 0.084 Uiso 1 1 calc R
C51 C -0.2801(9) 0.2689(11) 0.6951(7) 0.083(3) Uani 1 1 d .
H51 H -0.3041 0.3133 0.7377 0.100 Uiso 1 1 calc R
C52 C -0.3147(9) 0.1548(12) 0.6743(7) 0.094(4) Uani 1 1 d .
H52 H -0.3668 0.1208 0.6996 0.113 Uiso 1 1 calc R
C53 C -0.2734(9) 0.0917(10) 0.6173(8) 0.088(3) Uani 1 1 d .
H53 H -0.2934 0.0164 0.6075 0.106 Uiso 1 1 calc R
C54 C -0.2015(7) 0.1385(8) 0.5735(6) 0.067(3) Uani 1 1 d .
H54 H -0.1753 0.0944 0.5330 0.080 Uiso 1 1 calc R
C55 C 0.2866(16) 0.1182(13) 0.0476(10) 0.163(7) Uani 1 1 d .
H55A H 0.2644 0.1239 -0.0062 0.245 Uiso 1 1 calc R
H55B H 0.3206 0.0674 0.0352 0.245 Uiso 1 1 calc R
H55C H 0.3373 0.1923 0.0928 0.245 Uiso 1 1 calc R
C56 C 0.194(2) 0.0752(19) 0.0787(15) 0.179(9) Uani 1 1 d .
N1 N 0.7948(7) 0.6068(7) -0.1166(6) 0.073(2) Uani 1 1 d .
N2 N 0.8993(7) 0.6340(8) 0.0446(6) 0.087(3) Uani 1 1 d .
N3 N 0.0142(7) 0.1639(7) 0.3137(6) 0.073(2) Uani 1 1 d .
N4 N 0.1478(7) 0.2182(7) 0.4766(6) 0.083(3) Uani 1 1 d .
N5 N 0.125(2) 0.041(2) 0.1029(18) 0.292(14) Uani 1 1 d .
Ni1 Ni 0.73334(9) 0.58913(10) -0.01603(8) 0.0622(4) Uani 1 1 d .
Ni2 Ni 0.5000 0.5000 0.0000 0.0485(4) Uani 1 2 d S
Ni3 Ni 0.05895(9) 0.29846(9) 0.43211(7) 0.0527(4) Uani 1 1 d .
Ni4 Ni 0.0000 0.5000 0.5000 0.0446(4) Uani 1 2 d S
O1 O 0.5866(4) 0.5489(5) -0.0880(4) 0.0659(17) Uani 1 1 d .
O2 O 0.6561(5) 0.6067(5) 0.0921(4) 0.0597(16) Uani 1 1 d .
O3 O 0.7503(5) 0.7578(5) 0.0723(4) 0.0768(19) Uani 1 1 d .
O4 O 0.7014(5) 0.4236(5) -0.0550(4) 0.0673(17) Uani 1 1 d .
O5 O 0.4658(5) 0.6340(5) 0.0327(4) 0.0585(16) Uani 1 1 d .
O6 O -0.0296(4) 0.3597(4) 0.3822(3) 0.0514(15) Uani 1 1 d .
O7 O 0.1407(4) 0.4740(4) 0.5286(3) 0.0500(14) Uani 1 1 d .
O8 O 0.2063(5) 0.4120(5) 0.4149(4) 0.0665(17) Uani 1 1 d .
O9 O -0.0567(4) 0.2408(5) 0.4921(4) 0.0547(15) Uani 1 1 d .
O10 O -0.0751(4) 0.4028(5) 0.5574(3) 0.0509(14) 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'
O O 0.0106 0.0060 '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'
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 C1 C6 131.6(13) . .
O1 C1 C2 117.6(12) . .
C6 C1 C2 110.5(12) . .
C3 C2 C1 122.8(12) . .
C3 C2 H2 118.6 . .
C1 C2 H2 118.6 . .
C4 C3 C2 117.1(10) . .
C4 C3 H3 121.4 . .
C2 C3 H3 121.4 . .
C5 C4 C3 121.5(10) . .
C5 C4 H4 119.2 . .
C3 C4 H4 119.2 . .
C4 C5 C6 122.2(11) . .
C4 C5 H5 118.9 . .
C6 C5 H5 118.9 . .
C5 C6 C1 125.7(12) . .
C5 C6 C7 117.8(10) . .
C1 C6 C7 116.2(11) . .
N1 C7 C6 127.6(9) . .
N1 C7 H7 116.2 . .
C6 C7 H7 116.2 . .
N1 C8 C9 109.7(9) . .
N1 C8 H8A 109.7 . .
C9 C8 H8A 109.7 . .
N1 C8 H8B 109.7 . .
C9 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
N2 C9 C8 115.1(12) . .
N2 C9 H9A 108.5 . .
C8 C9 H9A 108.5 . .
N2 C9 H9B 108.5 . .
C8 C9 H9B 108.5 . .
H9A C9 H9B 107.5 . .
C11 C10 N2 106.0(11) . .
C11 C10 H10A 110.5 . .
N2 C10 H10A 110.5 . .
C11 C10 H10B 110.5 . .
N2 C10 H10B 110.5 . .
H10A C10 H10B 108.7 . .
C10 C11 C12 106.2(14) . .
C10 C11 H11A 110.5 . .
C12 C11 H11A 110.5 . .
C10 C11 H11B 110.5 . .
C12 C11 H11B 110.5 . .
H11A C11 H11B 108.7 . .
C13 C12 C11 109.1(17) . .
C13 C12 H12A 109.9 . .
C11 C12 H12A 109.9 . .
C13 C12 H12B 109.9 . .
C11 C12 H12B 109.9 . .
H12A C12 H12B 108.3 . .
C12 C13 N2 106.6(14) . .
C12 C13 H13A 110.4 . .
N2 C13 H13A 110.4 . .
C12 C13 H13B 110.4 . .
N2 C13 H13B 110.4 . .
H13A C13 H13B 108.6 . .
O5 C14 O4 124.9(9) 2_665 .
O5 C14 C15 118.3(9) 2_665 .
O4 C14 C15 116.8(9) . .
C20 C15 C16 120.0(11) . .
C20 C15 C14 118.0(10) . .
C16 C15 C14 122.0(10) . .
C15 C16 C17 120.0(12) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C18 C17 C16 120.5(15) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C17 C18 C19 119.7(15) . .
C17 C18 H18 120.2 . .
C19 C18 H18 120.2 . .
C18 C19 C20 121.3(15) . .
C18 C19 H19 119.4 . .
C20 C19 H19 119.4 . .
C15 C20 C19 118.4(12) . .
C15 C20 H20 120.8 . .
C19 C20 H20 120.8 . .
O3 C21 O2 120.8(9) . .
O3 C21 C22 119.6(10) . .
O2 C21 C22 119.5(9) . .
C23 C22 C27 121.4(10) . .
C23 C22 C21 119.6(10) . .
C27 C22 C21 119.0(10) . .
C22 C23 C24 118.9(11) . .
C22 C23 H23 120.6 . .
C24 C23 H23 120.6 . .
C25 C24 C23 120.9(12) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C26 C25 C24 120.1(12) . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C25 C26 C27 121.1(11) . .
C25 C26 H26 119.5 . .
C27 C26 H26 119.5 . .
C26 C27 C22 117.5(10) . .
C26 C27 H27 121.2 . .
C22 C27 H27 121.2 . .
O6 C28 C29 120.5(8) . .
O6 C28 C33 123.5(9) . .
C29 C28 C33 116.0(9) . .
C30 C29 C28 121.8(10) . .
C30 C29 H29 119.1 . .
C28 C29 H29 119.1 . .
C29 C30 C31 121.2(12) . .
C29 C30 H30 119.4 . .
C31 C30 H30 119.4 . .
C32 C31 C30 118.9(12) . .
C32 C31 H31 120.6 . .
C30 C31 H31 120.6 . .
C31 C32 C33 123.2(13) . .
C31 C32 H32 118.4 . .
C33 C32 H32 118.4 . .
C32 C33 C34 117.7(11) . .
C32 C33 C28 118.9(11) . .
C34 C33 C28 123.4(9) . .
N3 C34 C33 128.9(10) . .
N3 C34 H34 115.6 . .
C33 C34 H34 115.6 . .
N3 C35 C36 108.4(11) . .
N3 C35 H35A 110.0 . .
C36 C35 H35A 110.0 . .
N3 C35 H35B 110.0 . .
C36 C35 H35B 110.0 . .
H35A C35 H35B 108.4 . .
C35 C36 N4 106.3(9) . .
C35 C36 H36A 110.5 . .
N4 C36 H36A 110.5 . .
C35 C36 H36B 110.5 . .
N4 C36 H36B 110.5 . .
H36A C36 H36B 108.7 . .
N4 C37 C38 88.8(9) . .
N4 C37 H37A 113.8 . .
C38 C37 H37A 113.8 . .
N4 C37 H37B 113.8 . .
C38 C37 H37B 113.8 . .
H37A C37 H37B 111.1 . .
C39 C38 C37 97.2(11) . .
C39 C38 H38A 112.3 . .
C37 C38 H38A 112.3 . .
C39 C38 H38B 112.3 . .
C37 C38 H38B 112.3 . .
H38A C38 H38B 109.9 . .
C38 C39 C40 117.4(13) . .
C38 C39 H39A 107.9 . .
C40 C39 H39A 107.9 . .
C38 C39 H39B 107.9 . .
C40 C39 H39B 107.9 . .
H39A C39 H39B 107.2 . .
N4 C40 C39 89.2(11) . .
N4 C40 H40A 113.8 . .
C39 C40 H40A 113.8 . .
N4 C40 H40B 113.8 . .
C39 C40 H40B 113.8 . .
H40A C40 H40B 111.0 . .
O8 C41 O7 120.1(8) . .
O8 C41 C42 121.8(8) . .
O7 C41 C42 118.0(8) . .
C47 C42 C43 119.4(9) . .
C47 C42 C41 119.9(8) . .
C43 C42 C41 120.7(9) . .
C44 C43 C42 119.8(11) . .
C44 C43 H43 120.1 . .
C42 C43 H43 120.1 . .
C43 C44 C45 119.7(10) . .
C43 C44 H44 120.1 . .
C45 C44 H44 120.1 . .
C46 C45 C44 121.2(11) . .
C46 C45 H45 119.4 . .
C44 C45 H45 119.4 . .
C45 C46 C47 118.8(11) . .
C45 C46 H46 120.6 . .
C47 C46 H46 120.6 . .
C42 C47 C46 121.0(9) . .
C42 C47 H47 119.5 . .
C46 C47 H47 119.5 . .
O10 C48 O9 126.6(8) . .
O10 C48 C49 116.3(8) . .
O9 C48 C49 117.1(8) . .
C50 C49 C54 119.9(8) . .
C50 C49 C48 120.2(8) . .
C54 C49 C48 119.8(8) . .
C49 C50 C51 120.5(10) . .
C49 C50 H50 119.7 . .
C51 C50 H50 119.7 . .
C52 C51 C50 118.9(10) . .
C52 C51 H51 120.5 . .
C50 C51 H51 120.5 . .
C53 C52 C51 120.7(10) . .
C53 C52 H52 119.6 . .
C51 C52 H52 119.6 . .
C52 C53 C54 120.6(11) . .
C52 C53 H53 119.7 . .
C54 C53 H53 119.7 . .
C49 C54 C53 119.1(9) . .
C49 C54 H54 120.4 . .
C53 C54 H54 120.4 . .
C56 C55 H55A 109.5 . .
C56 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C56 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
N5 C56 C55 178(3) . .
C7 N1 C8 119.7(9) . .
C7 N1 Ni1 126.9(7) . .
C8 N1 Ni1 113.3(7) . .
C9 N2 C10 111.7(11) . .
C9 N2 C13 109.4(11) . .
C10 N2 C13 102.2(9) . .
C9 N2 Ni1 100.9(7) . .
C10 N2 Ni1 117.0(8) . .
C13 N2 Ni1 115.8(7) . .
C34 N3 C35 121.4(11) . .
C34 N3 Ni3 124.5(8) . .
C35 N3 Ni3 113.4(8) . .
C40 N4 C37 119.1(10) . .
C40 N4 C36 103.0(10) . .
C37 N4 C36 97.3(8) . .
C40 N4 Ni3 115.0(7) . .
C37 N4 Ni3 117.9(6) . .
C36 N4 Ni3 98.3(6) . .
N1 Ni1 O1 88.9(3) . .
N1 Ni1 O4 97.0(3) . .
O1 Ni1 O4 92.5(2) . .
N1 Ni1 O2 164.3(3) . .
O1 Ni1 O2 83.4(2) . .
O4 Ni1 O2 97.0(2) . .
N1 Ni1 N2 82.8(4) . .
O1 Ni1 N2 171.6(3) . .
O4 Ni1 N2 88.3(3) . .
O2 Ni1 N2 104.8(3) . .
N1 Ni1 O3 105.7(3) . .
O1 Ni1 O3 91.4(2) . .
O4 Ni1 O3 157.0(2) . .
O2 Ni1 O3 61.0(2) . .
N2 Ni1 O3 91.1(3) . .
O5 Ni2 O5 179.998(1) . 2_665
O5 Ni2 O1 90.1(2) . .
O5 Ni2 O1 89.9(2) 2_665 .
O5 Ni2 O1 89.9(2) . 2_665
O5 Ni2 O1 90.1(2) 2_665 2_665
O1 Ni2 O1 179.999(1) . 2_665
O5 Ni2 O2 90.1(2) . 2_665
O5 Ni2 O2 89.9(2) 2_665 2_665
O1 Ni2 O2 98.5(2) . 2_665
O1 Ni2 O2 81.5(2) 2_665 2_665
O5 Ni2 O2 89.9(2) . .
O5 Ni2 O2 90.1(2) 2_665 .
O1 Ni2 O2 81.5(2) . .
O1 Ni2 O2 98.5(2) 2_665 .
O2 Ni2 O2 179.998(1) 2_665 .
N3 Ni3 O6 91.5(3) . .
N3 Ni3 O9 102.4(3) . .
O6 Ni3 O9 90.5(2) . .
N3 Ni3 O7 157.2(3) . .
O6 Ni3 O7 81.0(2) . .
O9 Ni3 O7 99.2(2) . .
N3 Ni3 O8 98.1(3) . .
O6 Ni3 O8 91.0(2) . .
O9 Ni3 O8 159.4(2) . .
O7 Ni3 O8 60.8(2) . .
N3 Ni3 N4 83.9(4) . .
O6 Ni3 N4 175.2(3) . .
O9 Ni3 N4 89.3(3) . .
O7 Ni3 N4 103.8(3) . .
O8 Ni3 N4 90.9(3) . .
O10 Ni4 O10 179.999(1) . 2_566
O10 Ni4 O6 92.3(2) . .
O10 Ni4 O6 87.7(2) 2_566 .
O10 Ni4 O6 87.7(2) . 2_566
O10 Ni4 O6 92.3(2) 2_566 2_566
O6 Ni4 O6 179.999(1) . 2_566
O10 Ni4 O7 90.6(2) . 2_566
O10 Ni4 O7 89.4(2) 2_566 2_566
O6 Ni4 O7 100.2(2) . 2_566
O6 Ni4 O7 79.8(2) 2_566 2_566
C1 O1 Ni1 123.0(8) . .
C1 O1 Ni2 138.6(8) . .
Ni1 O1 Ni2 95.5(3) . .
C21 O2 Ni2 117.8(5) . .
C21 O2 Ni1 89.4(5) . .
Ni2 O2 Ni1 91.1(2) . .
C21 O3 Ni1 88.9(6) . .
C14 O4 Ni1 123.9(6) . .
C14 O5 Ni2 134.1(6) 2_665 .
C28 O6 Ni3 127.1(5) . .
C28 O6 Ni4 134.8(5) . .
Ni3 O6 Ni4 97.6(2) . .
C41 O7 Ni3 89.6(5) . .
C41 O8 Ni3 89.4(5) . .
C48 O9 Ni3 123.5(5) . .
C48 O10 Ni4 132.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.221(13) .
C1 C6 1.388(15) .
C1 C2 1.487(16) .
C2 C3 1.428(14) .
C2 H2 0.9300 .
C3 C4 1.385(13) .
C3 H3 0.9300 .
C4 C5 1.298(14) .
C4 H4 0.9300 .
C5 C6 1.362(13) .
C5 H5 0.9300 .
C6 C7 1.486(14) .
C7 N1 1.236(11) .
C7 H7 0.9300 .
C8 N1 1.448(12) .
C8 C9 1.453(15) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 N2 1.435(14) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.424(17) .
C10 N2 1.477(15) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.475(19) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.330(18) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N2 1.498(14) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 O5 1.242(9) 2_665
C14 O4 1.290(10) .
C14 C15 1.491(12) .
C15 C20 1.363(13) .
C15 C16 1.372(12) .
C16 C17 1.396(15) .
C16 H16 0.9300 .
C17 C18 1.347(17) .
C17 H17 0.9300 .
C18 C19 1.348(17) .
C18 H18 0.9300 .
C19 C20 1.416(15) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 O3 1.244(10) .
C21 O2 1.285(11) .
C21 C22 1.521(13) .
C22 C23 1.360(13) .
C22 C27 1.393(11) .
C23 C24 1.378(14) .
C23 H23 0.9300 .
C24 C25 1.360(16) .
C24 H24 0.9300 .
C25 C26 1.353(15) .
C25 H25 0.9300 .
C26 C27 1.390(13) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 O6 1.316(9) .
C28 C29 1.424(12) .
C28 C33 1.429(12) .
C29 C30 1.352(12) .
C29 H29 0.9300 .
C30 C31 1.384(16) .
C30 H30 0.9300 .
C31 C32 1.333(17) .
C31 H31 0.9300 .
C32 C33 1.395(14) .
C32 H32 0.9300 .
C33 C34 1.421(15) .
C34 N3 1.275(13) .
C34 H34 0.9300 .
C35 N3 1.434(13) .
C35 C36 1.547(16) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 N4 1.562(14) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 N4 1.540(14) .
C37 C38 1.696(16) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.503(17) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C40 1.569(17) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 N4 1.352(13) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 O8 1.239(9) .
C41 O7 1.290(9) .
C41 C42 1.506(11) .
C42 C47 1.358(12) .
C42 C43 1.372(11) .
C43 C44 1.363(13) .
C43 H43 0.9300 .
C44 C45 1.374(15) .
C44 H44 0.9300 .
C45 C46 1.336(13) .
C45 H45 0.9300 .
C46 C47 1.381(12) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 O10 1.251(9) .
C48 O9 1.265(9) .
C48 C49 1.496(11) .
C49 C50 1.380(11) .
C49 C54 1.382(11) .
C50 C51 1.388(12) .
C50 H50 0.9300 .
C51 C52 1.379(14) .
C51 H51 0.9300 .
C52 C53 1.358(14) .
C52 H52 0.9300 .
C53 C54 1.392(12) .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 C56 1.43(2) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 N5 1.08(2) .
N1 Ni1 1.992(8) .
N2 Ni1 2.157(9) .
N3 Ni3 1.998(8) .
N4 Ni3 2.184(8) .
Ni1 O1 2.007(6) .
Ni1 O4 2.020(6) .
Ni1 O2 2.148(6) .
Ni1 O3 2.183(6) .
Ni2 O5 1.997(6) .
Ni2 O5 1.997(6) 2_665
Ni2 O1 2.114(6) .
Ni2 O1 2.114(6) 2_665
Ni2 O2 2.125(6) 2_665
Ni2 O2 2.125(6) .
Ni3 O6 2.005(5) .
Ni3 O9 2.024(5) .
Ni3 O7 2.146(5) .
Ni3 O8 2.182(6) .
Ni4 O10 1.983(5) .
Ni4 O10 1.983(5) 2_566
Ni4 O6 2.071(5) .
Ni4 O6 2.071(5) 2_566
Ni4 O7 2.136(5) 2_566
O5 C14 1.242(9) 2_665
