#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:48:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180097 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/43/7054319.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_7054319
loop_
_publ_author_name
'An, Guang-Yu'
'Wang, Hong-Bo'
'Cui, Ai-Li'
'Kou, Hui-Zhong'
_publ_section_title
;
 Ferromagnetic versus antiferromagnetic exchange in oximato-bridged
 nickel(ii) complexes
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              5037
_journal_paper_doi               10.1039/C4NJ01055H
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'C52 H76 Cl2 N26 Ni5 O19'
_chemical_formula_weight         1733.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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
_cell_angle_beta                 99.435(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.717(6)
_cell_length_b                   25.333(8)
_cell_length_c                   17.423(5)
_cell_measurement_reflns_used    8924
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.12
_cell_volume                     8149(4)
_computing_cell_refinement       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_collection       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XP (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.77
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37761
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR; T Higashi (2001)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         9052
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1734P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2229
_refine_ls_wR_factor_ref         0.2690
_reflns_number_gt                5405
_reflns_number_total             9052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj01055h3.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 7054316--7054320.cif.
;
_cod_original_cell_volume        8150(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7054319
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.5000 0.35169(3) 0.2500 0.0518(3) Uani 1 2 d S
Cl1 Cl 0.15715(10) 0.20218(7) 0.37557(9) 0.0840(5) Uani 1 1 d .
Ni2 Ni 0.75504(4) 0.35089(3) 0.34326(4) 0.0601(2) Uani 1 1 d .
Ni3 Ni 0.63503(3) 0.43069(3) 0.40625(3) 0.0566(2) Uani 1 1 d .
C1 C 0.6454(3) 0.3087(2) 0.2492(3) 0.0579(11) Uani 1 1 d .
C2 C 0.5995(3) 0.2792(2) 0.1857(3) 0.0618(12) Uani 1 1 d .
C3 C 0.5100(3) 0.3848(2) 0.4550(3) 0.0607(12) Uani 1 1 d .
C5 C 0.4833(3) 0.2687(2) 0.1196(3) 0.0741(15) Uani 1 1 d .
H5A H 0.4343 0.2771 0.1129 0.089 Uiso 1 1 calc R
C6 C 0.5067(4) 0.2329(3) 0.0712(4) 0.093(2) Uani 1 1 d .
H6C H 0.4736 0.2172 0.0323 0.112 Uiso 1 1 calc R
C7 C 0.6252(4) 0.2429(3) 0.1391(4) 0.0885(19) Uani 1 1 d .
H7A H 0.6740 0.2337 0.1474 0.106 Uiso 1 1 calc R
C8 C 0.5772(4) 0.2199(3) 0.0791(4) 0.101(2) Uani 1 1 d .
H8A H 0.5935 0.1962 0.0451 0.122 Uiso 1 1 calc R
C9 C 0.8879(4) 0.2960(3) 0.3235(4) 0.0888(19) Uani 1 1 d .
H9C H 0.8594 0.2720 0.2917 0.107 Uiso 1 1 calc R
C10 C 0.9598(4) 0.2893(3) 0.3361(5) 0.097(2) Uani 1 1 d .
H10B H 0.9808 0.2608 0.3147 0.117 Uiso 1 1 calc R
C11 C 1.0028(4) 0.3267(4) 0.3826(5) 0.098(2) Uani 1 1 d .
H11A H 1.0530 0.3234 0.3913 0.118 Uiso 1 1 calc R
C12 C 0.9712(3) 0.3670(3) 0.4143(4) 0.0870(18) Uani 1 1 d .
H12A H 0.9994 0.3919 0.4447 0.104 Uiso 1 1 calc R
C13 C 0.8971(3) 0.3711(3) 0.4015(3) 0.0744(15) Uani 1 1 d .
C14 C 0.8544(3) 0.4112(2) 0.4331(4) 0.0739(15) Uani 1 1 d .
C15 C 0.5667(3) 0.3756(2) 0.5234(3) 0.0646(13) Uani 1 1 d .
C16 C 0.5547(4) 0.3548(3) 0.5932(3) 0.0822(18) Uani 1 1 d .
H16A H 0.5080 0.3469 0.6012 0.099 Uiso 1 1 calc R
C17 C 0.6125(5) 0.3459(3) 0.6503(4) 0.097(2) Uani 1 1 d .
H17A H 0.6052 0.3304 0.6967 0.116 Uiso 1 1 calc R
C18 C 0.6807(5) 0.3594(3) 0.6402(4) 0.099(2) Uani 1 1 d .
H18A H 0.7204 0.3535 0.6788 0.118 Uiso 1 1 calc R
C19 C 0.6883(4) 0.3823(3) 0.5695(3) 0.0827(17) Uani 1 1 d .
H19A H 0.7344 0.3925 0.5623 0.099 Uiso 1 1 calc R
C20 C 0.5933(6) 0.5390(3) 0.3982(4) 0.131(4) Uani 1 1 d .
H20A H 0.5413 0.5417 0.3960 0.158 Uiso 1 1 calc R
H20B H 0.6135 0.5733 0.4139 0.158 Uiso 1 1 calc R
C21 C 0.6055(6) 0.5302(3) 0.3234(4) 0.114(3) Uani 1 1 d .
H21A H 0.6477 0.5504 0.3157 0.136 Uiso 1 1 calc R
H21B H 0.5645 0.5439 0.2877 0.136 Uiso 1 1 calc R
C22 C 0.6726(4) 0.4714(3) 0.2533(3) 0.0885(19) Uani 1 1 d .
H22A H 0.6786 0.4342 0.2427 0.106 Uiso 1 1 calc R
H22B H 0.7178 0.4835 0.2835 0.106 Uiso 1 1 calc R
C23 C 0.6623(4) 0.4999(3) 0.1772(4) 0.0886(19) Uani 1 1 d .
H23A H 0.6638 0.5375 0.1874 0.106 Uiso 1 1 calc R
H23B H 0.7028 0.4915 0.1510 0.106 Uiso 1 1 calc R
C29 C 1.0952(9) 0.4312(6) 0.6078(10) 0.192(6) Uani 1 1 d .
C30 C 1.1739(8) 0.4292(8) 0.6344(13) 0.247(9) Uani 1 1 d .
C31 C 0.2401(8) 0.3682(6) 0.4030(9) 0.197(6) Uani 1 1 d D
H31A H 0.2204 0.3339 0.4098 0.296 Uiso 1 1 calc R
H31B H 0.2883 0.3704 0.4321 0.296 Uiso 1 1 calc R
H31C H 0.2416 0.3740 0.3488 0.296 Uiso 1 1 calc R
C32 C 0.1955(10) 0.4077(8) 0.4304(12) 0.244(9) Uani 1 1 d D
N1 N 0.6105(2) 0.34213(17) 0.2870(2) 0.0564(9) Uani 1 1 d .
N2 N 0.5307(2) 0.40557(16) 0.3949(2) 0.0562(9) Uani 1 1 d .
N3 N 0.7168(2) 0.30291(18) 0.2680(3) 0.0672(11) Uani 1 1 d .
H3A H 0.7418 0.2799 0.2477 0.081 Uiso 1 1 calc R
N4 N 0.5279(2) 0.29183(17) 0.1758(2) 0.0577(10) Uani 1 1 d .
N5 N 0.7856(2) 0.40695(19) 0.4096(3) 0.0650(11) Uani 1 1 d .
N6 N 0.8848(3) 0.4511(3) 0.4791(4) 0.1036(19) Uani 1 1 d .
H6A H 0.8579 0.4752 0.4942 0.124 Uiso 1 1 calc R
H6B H 0.9310 0.4522 0.4933 0.124 Uiso 1 1 calc R
N7 N 0.6337(3) 0.39041(18) 0.5117(2) 0.0666(11) Uani 1 1 d .
N8 N 0.6169(2) 0.47580(17) 0.3023(2) 0.0580(10) Uani 1 1 d .
H8B H 0.5747 0.4642 0.2738 0.070 Uiso 1 1 calc R
N9 N 0.4398(3) 0.3703(2) 0.4569(3) 0.0761(13) Uani 1 1 d .
H9A H 0.4072 0.3749 0.4166 0.091 Uiso 1 1 calc R
H9B H 0.4285 0.3565 0.4984 0.091 Uiso 1 1 calc R
N10 N 0.6191(3) 0.5033(2) 0.4579(3) 0.0782(13) Uani 1 1 d .
H10A H 0.5868 0.4999 0.4905 0.094 Uiso 1 1 calc R
H10C H 0.6611 0.5151 0.4852 0.094 Uiso 1 1 calc R
N11 N 0.8552(3) 0.3360(2) 0.3547(3) 0.0713(12) Uani 1 1 d .
N12 N 1.0372(7) 0.4317(6) 0.5827(9) 0.221(6) Uani 1 1 d .
N13 N 0.1709(19) 0.4412(12) 0.458(2) 0.49(2) Uani 1 1 d DU
O1 O 0.66057(19) 0.36670(14) 0.34525(19) 0.0614(8) Uani 1 1 d .
O2 O 0.0874(4) 0.1893(4) 0.3313(5) 0.188(4) Uani 1 1 d .
O3 O 0.7431(2) 0.44433(16) 0.4322(2) 0.0742(10) Uani 1 1 d .
O5 O 0.1438(7) 0.2091(6) 0.4460(4) 0.267(6) Uani 1 1 d .
O6 O 0.2060(6) 0.1705(6) 0.3593(13) 0.332(10) Uani 1 1 d .
O7 O 0.6005(4) 0.4888(3) 0.1284(3) 0.144(3) Uani 1 1 d .
H7B H 0.5795 0.4645 0.1463 0.216 Uiso 1 1 calc R
O8 O 0.47996(17) 0.40903(14) 0.32949(17) 0.0580(8) Uani 1 1 d .
O9 O 0.1786(8) 0.2432(7) 0.3455(10) 0.364(11) Uani 1 1 d .
O1W O 0.7877(8) 0.2611(6) 0.5142(9) 0.154(5) Uani 0.50 1 d PU
O2W O 0.5000 0.1506(13) 0.2500 0.220(14) Uani 0.50 2 d SPU
O2WA O 0.418(3) 0.1509(12) 0.192(3) 0.21(2) Uani 0.25 1 d P
O3W O 1.0000 0.4642(14) 0.2500 0.226(13) Uani 0.50 2 d SPU
O3WA O 1.082(3) 0.451(2) 0.272(2) 0.26(3) Uani 0.25 1 d P
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'
Cl Cl 0.1484 0.1585 '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
N1 Ni1 N1 166.6(2) 2_655 .
N1 Ni1 O8 90.50(15) 2_655 .
N1 Ni1 O8 98.85(14) . .
N1 Ni1 O8 98.85(14) 2_655 2_655
N1 Ni1 O8 90.50(15) . 2_655
O8 Ni1 O8 91.58(19) . 2_655
N1 Ni1 N4 76.84(16) 2_655 2_655
N1 Ni1 N4 93.45(16) . 2_655
O8 Ni1 N4 90.24(15) . 2_655
O8 Ni1 N4 175.34(14) 2_655 2_655
N1 Ni1 N4 93.45(16) 2_655 .
N1 Ni1 N4 76.84(16) . .
O8 Ni1 N4 175.34(14) . .
O8 Ni1 N4 90.24(15) 2_655 .
N4 Ni1 N4 88.3(2) 2_655 .
O9 Cl1 O6 97.9(12) . .
O9 Cl1 O5 113.9(12) . .
O6 Cl1 O5 123.1(12) . .
O9 Cl1 O2 106.7(7) . .
O6 Cl1 O2 110.9(8) . .
O5 Cl1 O2 103.7(7) . .
O1 Ni2 N3 83.89(17) . .
O1 Ni2 N5 91.17(17) . .
N3 Ni2 N5 171.3(2) . .
O1 Ni2 N11 172.84(18) . .
N3 Ni2 N11 101.9(2) . .
N5 Ni2 N11 83.6(2) . .
O3 Ni3 N2 169.11(16) . .
O3 Ni3 O1 86.63(14) . .
N2 Ni3 O1 90.23(15) . .
O3 Ni3 N10 87.78(19) . .
N2 Ni3 N10 96.6(2) . .
O1 Ni3 N10 170.62(18) . .
O3 Ni3 N7 92.42(18) . .
N2 Ni3 N7 77.53(17) . .
O1 Ni3 N7 96.13(16) . .
N10 Ni3 N7 91.62(17) . .
O3 Ni3 N8 96.49(17) . .
N2 Ni3 N8 93.94(16) . .
O1 Ni3 N8 90.10(15) . .
N10 Ni3 N8 83.05(17) . .
N7 Ni3 N8 169.42(17) . .
N1 C1 N3 120.7(5) . .
N1 C1 C2 115.0(5) . .
N3 C1 C2 124.3(4) . .
N4 C2 C7 121.3(5) . .
N4 C2 C1 114.5(4) . .
C7 C2 C1 124.3(5) . .
N2 C3 N9 123.2(5) . .
N2 C3 C15 116.5(5) . .
N9 C3 C15 120.2(5) . .
N4 C5 C6 122.0(6) . .
N4 C5 H5A 119.0 . .
C6 C5 H5A 119.0 . .
C8 C6 C5 120.7(6) . .
C8 C6 H6C 119.7 . .
C5 C6 H6C 119.7 . .
C2 C7 C8 118.8(6) . .
C2 C7 H7A 120.6 . .
C8 C7 H7A 120.6 . .
C6 C8 C7 118.5(6) . .
C6 C8 H8A 120.8 . .
C7 C8 H8A 120.8 . .
C10 C9 N11 122.8(8) . .
C10 C9 H9C 118.6 . .
N11 C9 H9C 118.6 . .
C9 C10 C11 118.3(7) . .
C9 C10 H10B 120.9 . .
C11 C10 H10B 120.9 . .
C12 C11 C10 119.9(6) . .
C12 C11 H11A 120.1 . .
C10 C11 H11A 120.1 . .
C11 C12 C13 119.5(7) . .
C11 C12 H12A 120.3 . .
C13 C12 H12A 120.3 . .
N11 C13 C12 121.0(6) . .
N11 C13 C14 112.5(5) . .
C12 C13 C14 126.5(6) . .
N5 C14 N6 123.3(6) . .
N5 C14 C13 113.8(5) . .
N6 C14 C13 122.7(6) . .
N7 C15 C16 121.9(6) . .
N7 C15 C3 113.2(4) . .
C16 C15 C3 124.8(6) . .
C17 C16 C15 118.9(7) . .
C17 C16 H16A 120.6 . .
C15 C16 H16A 120.6 . .
C18 C17 C16 120.9(6) . .
C18 C17 H17A 119.6 . .
C16 C17 H17A 119.6 . .
C17 C18 C19 117.0(7) . .
C17 C18 H18A 121.5 . .
C19 C18 H18A 121.5 . .
N7 C19 C18 124.0(7) . .
N7 C19 H19A 118.0 . .
C18 C19 H19A 118.0 . .
C21 C20 N10 120.4(7) . .
C21 C20 H20A 107.2 . .
N10 C20 H20A 107.2 . .
C21 C20 H20B 107.2 . .
N10 C20 H20B 107.2 . .
H20A C20 H20B 106.9 . .
C20 C21 N8 116.7(6) . .
C20 C21 H21A 108.1 . .
N8 C21 H21A 108.1 . .
C20 C21 H21B 108.1 . .
N8 C21 H21B 108.1 . .
H21A C21 H21B 107.3 . .
N8 C22 C23 118.9(6) . .
N8 C22 H22A 107.6 . .
C23 C22 H22A 107.6 . .
N8 C22 H22B 107.6 . .
C23 C22 H22B 107.6 . .
H22A C22 H22B 107.0 . .
O7 C23 C22 115.6(5) . .
O7 C23 H23A 108.4 . .
C22 C23 H23A 108.4 . .
O7 C23 H23B 108.4 . .
C22 C23 H23B 108.4 . .
H23A C23 H23B 107.4 . .
N12 C29 C30 175(2) . .
C32 C31 H31A 109.5 . .
C32 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C32 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N13 C32 C31 169(3) . .
C1 N1 O1 108.7(4) . .
C1 N1 Ni1 118.2(3) . .
O1 N1 Ni1 133.1(3) . .
C3 N2 O8 116.4(4) . .
C3 N2 Ni3 117.5(3) . .
O8 N2 Ni3 126.1(3) . .
C1 N3 Ni2 111.1(3) . .
C1 N3 H3A 124.5 . .
Ni2 N3 H3A 124.5 . .
C5 N4 C2 118.7(5) . .
C5 N4 Ni1 125.8(4) . .
C2 N4 Ni1 115.4(3) . .
C14 N5 O3 117.3(5) . .
C14 N5 Ni2 116.7(4) . .
O3 N5 Ni2 125.9(3) . .
C14 N6 H6A 120.0 . .
C14 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
C19 N7 C15 117.2(5) . .
C19 N7 Ni3 128.3(5) . .
C15 N7 Ni3 114.2(3) . .
C21 N8 C22 111.8(6) . .
C21 N8 Ni3 107.7(3) . .
C22 N8 Ni3 115.4(4) . .
C21 N8 H8B 107.2 . .
C22 N8 H8B 107.2 . .
Ni3 N8 H8B 107.2 . .
C3 N9 H9A 120.0 . .
C3 N9 H9B 120.0 . .
H9A N9 H9B 120.0 . .
C20 N10 Ni3 107.7(4) . .
C20 N10 H10A 110.2 . .
Ni3 N10 H10A 110.2 . .
C20 N10 H10C 110.2 . .
Ni3 N10 H10C 110.2 . .
H10A N10 H10C 108.5 . .
C9 N11 C13 118.5(5) . .
C9 N11 Ni2 128.2(5) . .
C13 N11 Ni2 113.3(4) . .
N1 O1 Ni2 115.0(3) . .
N1 O1 Ni3 122.8(3) . .
Ni2 O1 Ni3 119.81(18) . .
N5 O3 Ni3 115.7(3) . .
C23 O7 H7B 109.5 . .
N2 O8 Ni1 109.6(3) . .
O2WA O2W O2WA 179(3) . 2_655
O3WA O3W O3WA 155(5) 2_755 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.078(4) 2_655
Ni1 N1 2.078(4) .
Ni1 O8 2.083(3) .
Ni1 O8 2.083(3) 2_655
Ni1 N4 2.113(4) 2_655
Ni1 N4 2.113(4) .
Cl1 O9 1.259(9) .
Cl1 O6 1.281(10) .
Cl1 O5 1.304(8) .
Cl1 O2 1.441(7) .
Ni2 O1 1.819(4) .
Ni2 N3 1.844(5) .
Ni2 N5 1.861(5) .
Ni2 N11 1.890(5) .
Ni3 O3 2.028(4) .
Ni3 N2 2.032(4) .
Ni3 O1 2.038(3) .
Ni3 N10 2.091(5) .
Ni3 N7 2.105(4) .
Ni3 N8 2.121(4) .
C1 N1 1.311(6) .
C1 N3 1.330(6) .
C1 C2 1.487(7) .
C2 N4 1.360(7) .
C2 C7 1.365(7) .
C3 N2 1.288(6) .
C3 N9 1.369(7) .
C3 C15 1.479(7) .
C5 N4 1.316(7) .
C5 C6 1.358(8) .
C5 H5A 0.9300 .
C6 C8 1.345(10) .
C6 H6C 0.9300 .
C7 C8 1.390(9) .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
C9 C10 1.338(9) .
C9 N11 1.344(8) .
C9 H9C 0.9300 .
C10 C11 1.409(11) .
C10 H10B 0.9300 .
C11 C12 1.344(11) .
C11 H11A 0.9300 .
C12 C13 1.373(8) .
C12 H12A 0.9300 .
C13 N11 1.365(8) .
C13 C14 1.455(9) .
C14 N5 1.291(7) .
C14 N6 1.356(8) .
C15 N7 1.355(7) .
C15 C16 1.377(7) .
C16 C17 1.363(10) .
C16 H16A 0.9300 .
C17 C18 1.360(11) .
C17 H17A 0.9300 .
C18 C19 1.389(10) .
C18 H18A 0.9300 .
C19 N7 1.329(7) .
C19 H19A 0.9300 .
C20 C21 1.377(9) .
C20 N10 1.403(8) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 N8 1.450(8) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 N8 1.457(7) .
C22 C23 1.494(8) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 O7 1.347(9) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C29 N12 1.102(16) .
C29 C30 1.47(2) .
C31 C32 1.434(8) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 N13 1.115(8) .
N1 O1 1.409(5) .
N2 O8 1.362(5) .
N3 H3A 0.8600 .
N5 O3 1.337(6) .
N6 H6A 0.8600 .
N6 H6B 0.8600 .
N8 H8B 0.9100 .
N9 H9A 0.8600 .
N9 H9B 0.8600 .
N10 H10A 0.9000 .
N10 H10C 0.9000 .
O7 H7B 0.8200 .
O1W O1W 1.52(3) 7_656
O2W O2WA 1.69(6) .
O2W O2WA 1.69(6) 2_655
O3W O3WA 1.56(6) 2_755
O3W O3WA 1.56(6) .
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
N1 C1 C2 N4 0.6(7) .
N3 C1 C2 N4 -179.0(5) .
N1 C1 C2 C7 179.4(6) .
N3 C1 C2 C7 -0.2(9) .
N4 C5 C6 C8 -0.3(12) .
N4 C2 C7 C8 2.0(10) .
C1 C2 C7 C8 -176.7(6) .
C5 C6 C8 C7 1.8(13) .
C2 C7 C8 C6 -2.6(12) .
N11 C9 C10 C11 -1.7(11) .
C9 C10 C11 C12 1.5(11) .
C10 C11 C12 C13 0.6(11) .
C11 C12 C13 N11 -2.5(10) .
C11 C12 C13 C14 178.2(6) .
N11 C13 C14 N5 -1.7(8) .
C12 C13 C14 N5 177.6(6) .
N11 C13 C14 N6 -177.9(6) .
C12 C13 C14 N6 1.4(10) .
N2 C3 C15 N7 -0.6(7) .
N9 C3 C15 N7 177.9(5) .
N2 C3 C15 C16 178.7(5) .
N9 C3 C15 C16 -2.9(9) .
N7 C15 C16 C17 -4.1(9) .
C3 C15 C16 C17 176.7(6) .
C15 C16 C17 C18 2.9(11) .
C16 C17 C18 C19 -0.2(11) .
C17 C18 C19 N7 -1.6(11) .
N10 C20 C21 N8 25.2(14) .
N8 C22 C23 O7 -55.6(10) .
N3 C1 N1 O1 -0.7(6) .
C2 C1 N1 O1 179.6(4) .
N3 C1 N1 Ni1 176.7(4) .
C2 C1 N1 Ni1 -3.0(6) .
N1 Ni1 N1 C1 47.5(4) 2_655
O8 Ni1 N1 C1 -178.7(4) .
O8 Ni1 N1 C1 -87.0(4) 2_655
N4 Ni1 N1 C1 90.5(4) 2_655
N4 Ni1 N1 C1 3.1(4) .
N1 Ni1 N1 O1 -135.9(4) 2_655
O8 Ni1 N1 O1 -2.1(4) .
O8 Ni1 N1 O1 89.5(4) 2_655
N4 Ni1 N1 O1 -92.9(4) 2_655
N4 Ni1 N1 O1 179.7(4) .
N9 C3 N2 O8 -4.9(7) .
C15 C3 N2 O8 173.5(4) .
N9 C3 N2 Ni3 174.5(4) .
C15 C3 N2 Ni3 -7.1(6) .
O3 Ni3 N2 C3 31.5(10) .
O1 Ni3 N2 C3 104.7(4) .
N10 Ni3 N2 C3 -81.8(4) .
N7 Ni3 N2 C3 8.5(4) .
N8 Ni3 N2 C3 -165.2(4) .
O3 Ni3 N2 O8 -149.1(7) .
O1 Ni3 N2 O8 -75.9(4) .
N10 Ni3 N2 O8 97.6(4) .
N7 Ni3 N2 O8 -172.2(4) .
N8 Ni3 N2 O8 14.2(4) .
N1 C1 N3 Ni2 -5.1(6) .
C2 C1 N3 Ni2 174.5(4) .
O1 Ni2 N3 C1 6.7(4) .
N5 Ni2 N3 C1 -49.1(15) .
N11 Ni2 N3 C1 -177.6(4) .
C6 C5 N4 C2 -0.4(9) .
C6 C5 N4 Ni1 175.6(5) .
C7 C2 N4 C5 -0.6(8) .
C1 C2 N4 C5 178.3(5) .
C7 C2 N4 Ni1 -176.9(5) .
C1 C2 N4 Ni1 1.9(6) .
N1 Ni1 N4 C5 10.6(5) 2_655
N1 Ni1 N4 C5 -178.7(5) .
O8 Ni1 N4 C5 158.7(16) .
O8 Ni1 N4 C5 -88.2(4) 2_655
N4 Ni1 N4 C5 87.3(4) 2_655
N1 Ni1 N4 C2 -173.3(4) 2_655
N1 Ni1 N4 C2 -2.6(3) .
O8 Ni1 N4 C2 -25(2) .
O8 Ni1 N4 C2 87.8(4) 2_655
N4 Ni1 N4 C2 -96.6(4) 2_655
N6 C14 N5 O3 0.3(9) .
C13 C14 N5 O3 -176.0(5) .
N6 C14 N5 Ni2 177.5(5) .
C13 C14 N5 Ni2 1.3(7) .
O1 Ni2 N5 C14 174.6(4) .
N3 Ni2 N5 C14 -130.0(12) .
N11 Ni2 N5 C14 -0.4(4) .
O1 Ni2 N5 O3 -8.4(4) .
N3 Ni2 N5 O3 47.0(15) .
N11 Ni2 N5 O3 176.5(4) .
C18 C19 N7 C15 0.5(9) .
C18 C19 N7 Ni3 173.8(5) .
C16 C15 N7 C19 2.4(8) .
C3 C15 N7 C19 -178.3(5) .
C16 C15 N7 Ni3 -171.8(5) .
C3 C15 N7 Ni3 7.5(6) .
O3 Ni3 N7 C19 2.3(5) .
N2 Ni3 N7 C19 178.1(5) .
O1 Ni3 N7 C19 89.2(5) .
N10 Ni3 N7 C19 -85.5(5) .
N8 Ni3 N7 C19 -145.1(8) .
O3 Ni3 N7 C15 175.8(4) .
N2 Ni3 N7 C15 -8.5(4) .
O1 Ni3 N7 C15 -97.4(4) .
N10 Ni3 N7 C15 87.9(4) .
N8 Ni3 N7 C15 28.4(11) .
C20 C21 N8 C22 -141.2(9) .
C20 C21 N8 Ni3 -13.4(10) .
C23 C22 N8 C21 -59.3(8) .
C23 C22 N8 Ni3 177.2(5) .
O3 Ni3 N8 C21 -85.7(5) .
N2 Ni3 N8 C21 97.4(5) .
O1 Ni3 N8 C21 -172.3(5) .
N10 Ni3 N8 C21 1.2(5) .
N7 Ni3 N8 C21 61.4(11) .
O3 Ni3 N8 C22 39.9(4) .
N2 Ni3 N8 C22 -136.9(4) .
O1 Ni3 N8 C22 -46.7(4) .
N10 Ni3 N8 C22 126.9(5) .
N7 Ni3 N8 C22 -172.9(8) .
C21 C20 N10 Ni3 -22.1(12) .
O3 Ni3 N10 C20 106.9(6) .
N2 Ni3 N10 C20 -83.1(6) .
O1 Ni3 N10 C20 53.5(14) .
N7 Ni3 N10 C20 -160.7(6) .
N8 Ni3 N10 C20 10.1(6) .
C10 C9 N11 C13 -0.2(10) .
C10 C9 N11 Ni2 -179.8(5) .
C12 C13 N11 C9 2.3(9) .
C14 C13 N11 C9 -178.3(5) .
C12 C13 N11 Ni2 -178.0(5) .
C14 C13 N11 Ni2 1.3(6) .
O1 Ni2 N11 C9 135.4(15) .
N3 Ni2 N11 C9 -7.9(6) .
N5 Ni2 N11 C9 179.0(6) .
O1 Ni2 N11 C13 -44.1(18) .
N3 Ni2 N11 C13 172.6(4) .
N5 Ni2 N11 C13 -0.6(4) .
C1 N1 O1 Ni2 6.4(5) .
Ni1 N1 O1 Ni2 -170.4(2) .
C1 N1 O1 Ni3 169.0(3) .
Ni1 N1 O1 Ni3 -7.9(6) .
N3 Ni2 O1 N1 -7.5(3) .
N5 Ni2 O1 N1 165.3(3) .
N11 Ni2 O1 N1 -151.4(15) .
N3 Ni2 O1 Ni3 -170.6(2) .
N5 Ni2 O1 Ni3 2.2(2) .
N11 Ni2 O1 Ni3 45.5(17) .
O3 Ni3 O1 N1 -160.1(3) .
N2 Ni3 O1 N1 30.3(3) .
N10 Ni3 O1 N1 -106.6(11) .
N7 Ni3 O1 N1 107.8(3) .
N8 Ni3 O1 N1 -63.7(3) .
O3 Ni3 O1 Ni2 1.6(2) .
N2 Ni3 O1 Ni2 -168.0(2) .
N10 Ni3 O1 Ni2 55.1(11) .
N7 Ni3 O1 Ni2 -90.5(2) .
N8 Ni3 O1 Ni2 98.1(2) .
C14 N5 O3 Ni3 -172.0(4) .
Ni2 N5 O3 Ni3 11.1(5) .
N2 Ni3 O3 N5 66.7(9) .
O1 Ni3 O3 N5 -6.7(3) .
N10 Ni3 O3 N5 -179.2(4) .
N7 Ni3 O3 N5 89.3(4) .
N8 Ni3 O3 N5 -96.4(3) .
C3 N2 O8 Ni1 -105.0(4) .
Ni3 N2 O8 Ni1 75.6(4) .
N1 Ni1 O8 N2 145.0(3) 2_655
N1 Ni1 O8 N2 -25.4(3) .
O8 Ni1 O8 N2 -116.1(3) 2_655
N4 Ni1 O8 N2 68.1(3) 2_655
N4 Ni1 O8 N2 -3.2(19) .
