#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:30:43 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179634 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/98/4509801.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509801
loop_
_publ_author_name
'Ji, Cong-Min'
'Yang, Hui-Juan'
'Zhao, Chong-Chao'
'Tangoulis, Vassilis'
'Cui, Ai-Li'
'Kou, Hui-Zhong'
_publ_section_title
;
 Self-Assembly of Multidecker NiIIClusters from Preformed Ni4Decks
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4607
_journal_paper_doi               10.1021/cg900975y
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C74 H89 Cl4 N43 Ni12 O38'
_chemical_formula_weight         3035.20
_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                60.60(3)
_cell_angle_beta                 77.43(3)
_cell_angle_gamma                82.97(3)
_cell_formula_units_Z            1
_cell_length_a                   14.086(3)
_cell_length_b                   15.411(3)
_cell_length_c                   15.621(3)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.04
_cell_volume                     2883.0(13)
_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 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  0.0893
_diffrn_reflns_av_sigmaI/netI    0.1272
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21994
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.100
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1542
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         9859
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.0729
_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)+(0.0200P)²+16.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                5187
_reflns_number_total             9859
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900975ysup1.cif
_cod_data_source_block           Ni12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2882.9(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509801
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
Ni1 Ni 0.16450(8) 0.33258(8) 0.44751(9) 0.0324(3) Uani 1 1 d .
Ni2 Ni 0.07593(8) 0.41664(8) 0.60653(9) 0.0328(3) Uani 1 1 d .
Ni3 Ni 0.13599(8) 0.64416(8) 0.49706(9) 0.0349(3) Uani 1 1 d .
Ni4 Ni 0.23121(8) 0.57001(9) 0.33694(9) 0.0363(3) Uani 1 1 d .
Ni5 Ni 0.01569(9) 0.18861(8) 0.70916(9) 0.0377(3) Uani 1 1 d .
Ni6 Ni 0.08748(9) 0.08874(8) 0.55890(9) 0.0373(3) Uani 1 1 d .
O2 O 0.1433(4) 0.2818(4) 0.6522(4) 0.0362(15) Uani 1 1 d .
O3 O 0.2039(4) 0.5053(4) 0.5452(4) 0.0348(14) Uani 1 1 d .
N7 N 0.0774(5) 0.4205(5) 0.7350(5) 0.0327(17) Uani 1 1 d .
N6 N 0.3070(6) 0.1670(6) 0.6743(6) 0.053(2) Uani 1 1 d .
H6A H 0.2767 0.1749 0.7242 0.064 Uiso 1 1 calc R
H6B H 0.3581 0.1292 0.6801 0.064 Uiso 1 1 calc R
N8 N -0.0043(5) 0.5441(5) 0.5828(5) 0.0324(17) Uani 1 1 d .
N5 N 0.1978(5) 0.2724(5) 0.5719(5) 0.0341(18) Uani 1 1 d .
C26 C -0.0407(6) 0.5481(6) 0.6672(7) 0.033(2) Uani 1 1 d .
O1 O 0.0983(5) 0.0651(5) 0.7490(5) 0.0469(16) Uani 1 1 d .
N15 N 0.1535(5) 0.6604(5) 0.6169(6) 0.0381(18) Uani 1 1 d .
Cl1 Cl 0.1630(4) 0.1608(4) 0.1777(4) 0.1250(16) Uani 1 1 d .
N14 N 0.0492(5) 0.7624(5) 0.4826(6) 0.0364(18) Uani 1 1 d .
C25 C 0.0130(6) 0.4859(7) 0.7502(7) 0.036(2) Uani 1 1 d .
N9 N -0.0646(5) 0.3171(5) 0.6918(5) 0.0352(18) Uani 1 1 d .
N3 N 0.2373(6) -0.0753(6) 0.7799(6) 0.064(3) Uani 1 1 d .
H3B H 0.2163 -0.0581 0.8254 0.076 Uiso 1 1 calc R
H3C H 0.2820 -0.1207 0.7884 0.076 Uiso 1 1 calc R
N11 N 0.2611(5) 0.5033(5) 0.4634(5) 0.0343(17) Uani 1 1 d .
N12 N 0.3802(6) 0.4143(6) 0.5584(6) 0.052(2) Uani 1 1 d .
H12B H 0.3466 0.4149 0.6112 0.062 Uiso 1 1 calc R
H12C H 0.4365 0.3854 0.5602 0.062 Uiso 1 1 calc R
N2 N 0.1321(6) 0.0382(5) 0.6782(6) 0.043(2) Uani 1 1 d .
C16 C 0.2745(6) 0.2138(6) 0.5873(7) 0.036(2) Uani 1 1 d .
N4 N 0.2704(5) 0.2556(5) 0.4226(6) 0.0382(18) Uani 1 1 d .
C36 C 0.3451(6) 0.4577(7) 0.4744(7) 0.038(2) Uani 1 1 d .
C45 C 0.0948(6) 0.7301(6) 0.6314(7) 0.034(2) Uani 1 1 d .
C15 C 0.3183(6) 0.2019(7) 0.5009(7) 0.036(2) Uani 1 1 d .
C46 C 0.0339(6) 0.7879(6) 0.5532(7) 0.034(2) Uani 1 1 d .
N10 N 0.3464(5) 0.5075(6) 0.3059(6) 0.0427(19) Uani 1 1 d .
C21 C 0.1319(7) 0.3637(7) 0.8046(7) 0.043(2) Uani 1 1 d .
H21A H 0.1775 0.3196 0.7935 0.051 Uiso 1 1 calc R
N1 N 0.1782(5) -0.0037(5) 0.5392(6) 0.0396(19) Uani 1 1 d .
N17 N 0.0054(6) 0.1793(6) 0.8460(6) 0.0426(19) Uani 1 1 d .
C6 C 0.1999(7) -0.0309(6) 0.6944(7) 0.043(2) Uani 1 1 d .
C24 C 0.0003(7) 0.4924(7) 0.8364(7) 0.046(2) Uani 1 1 d .
H24A H -0.0450 0.5376 0.8458 0.056 Uiso 1 1 calc R
C35 C 0.3953(6) 0.4544(7) 0.3833(8) 0.041(2) Uani 1 1 d .
C41 C 0.2153(7) 0.6065(7) 0.6807(7) 0.044(2) Uani 1 1 d .
H41A H 0.2569 0.5596 0.6701 0.053 Uiso 1 1 calc R
C5 C 0.2303(7) -0.0543(7) 0.6135(8) 0.042(2) Uani 1 1 d .
C42 C 0.2174(7) 0.6201(7) 0.7612(8) 0.052(3) Uani 1 1 d .
H42A H 0.2603 0.5824 0.8044 0.063 Uiso 1 1 calc R
N19 N 0.2559(5) 0.7302(6) 0.4033(7) 0.049(2) Uani 1 1 d .
C22 C 0.1226(8) 0.3683(7) 0.8921(8) 0.051(3) Uani 1 1 d .
H22A H 0.1619 0.3287 0.9386 0.061 Uiso 1 1 calc R
C32 C 0.4613(8) 0.4502(8) 0.2074(9) 0.060(3) Uani 1 1 d .
H32A H 0.4827 0.4495 0.1471 0.072 Uiso 1 1 calc R
C34 C 0.4796(7) 0.4013(7) 0.3734(8) 0.051(3) Uani 1 1 d .
H34A H 0.5139 0.3683 0.4257 0.061 Uiso 1 1 calc R
C4 C 0.3038(7) -0.1212(7) 0.6100(9) 0.051(3) Uani 1 1 d .
H4A H 0.3387 -0.1554 0.6618 0.061 Uiso 1 1 calc R
C31 C 0.3791(7) 0.5035(7) 0.2197(8) 0.054(3) Uani 1 1 d .
H31A H 0.3449 0.5379 0.1674 0.064 Uiso 1 1 calc R
C56 C 0.0535(7) 0.1168(7) 0.9177(7) 0.046(3) Uani 1 1 d .
H56A H 0.1019 0.0761 0.9042 0.056 Uiso 1 1 calc R
C11 C 0.3011(7) 0.2482(7) 0.3396(8) 0.049(3) Uani 1 1 d .
H11A H 0.2696 0.2852 0.2855 0.059 Uiso 1 1 calc R
C33 C 0.5127(8) 0.3973(8) 0.2851(9) 0.064(3) Uani 1 1 d .
H33A H 0.5681 0.3601 0.2781 0.077 Uiso 1 1 calc R
N20 N 0.3368(7) 0.7129(6) 0.4129(7) 0.051(2) Uani 1 1 d .
C55 C 0.0353(8) 0.1092(8) 1.0116(8) 0.057(3) Uani 1 1 d .
H55A H 0.0701 0.0640 1.0604 0.069 Uiso 1 1 calc R
C12 C 0.3785(8) 0.1871(8) 0.3321(9) 0.062(3) Uani 1 1 d .
H12A H 0.3990 0.1827 0.2735 0.075 Uiso 1 1 calc R
C43 C 0.1557(8) 0.6899(8) 0.7779(8) 0.056(3) Uani 1 1 d .
H43A H 0.1553 0.6986 0.8329 0.067 Uiso 1 1 calc R
C14 C 0.3960(7) 0.1409(7) 0.4967(8) 0.047(3) Uani 1 1 d .
H14A H 0.4280 0.1059 0.5507 0.056 Uiso 1 1 calc R
C54 C -0.0350(8) 0.1696(8) 1.0310(8) 0.059(3) Uani 1 1 d .
H54A H -0.0489 0.1670 1.0932 0.071 Uiso 1 1 calc R
C1 C 0.1980(7) -0.0205(7) 0.4616(8) 0.050(3) Uani 1 1 d .
H1A H 0.1623 0.0139 0.4106 0.060 Uiso 1 1 calc R
C13 C 0.4258(8) 0.1319(8) 0.4127(10) 0.064(3) Uani 1 1 d .
H13A H 0.4773 0.0893 0.4091 0.077 Uiso 1 1 calc R
C3 C 0.3243(8) -0.1359(8) 0.5267(9) 0.060(3) Uani 1 1 d .
H3A H 0.3747 -0.1788 0.5210 0.072 Uiso 1 1 calc R
C23 C 0.0543(8) 0.4322(8) 0.9093(8) 0.058(3) Uani 1 1 d .
H23A H 0.0447 0.4349 0.9688 0.069 Uiso 1 1 calc R
C2 C 0.2699(8) -0.0871(8) 0.4536(9) 0.060(3) Uani 1 1 d .
H2A H 0.2809 -0.0984 0.3990 0.072 Uiso 1 1 calc R
Cl2 Cl 0.6196(3) 0.3015(4) 0.0685(3) 0.1117(16) Uani 1 1 d .
C44 C 0.0941(7) 0.7468(7) 0.7097(8) 0.049(3) Uani 1 1 d .
H44A H 0.0531 0.7955 0.7176 0.058 Uiso 1 1 calc R
N21 N 0.4188(8) 0.6999(9) 0.4220(10) 0.100(4) Uani 1 1 d .
O17 O 0.5593(10) 0.3798(11) 0.0321(9) 0.169(6) Uani 1 1 d .
O15 O 0.6683(11) 0.2729(10) 0.0039(10) 0.172(6) Uani 1 1 d .
O11 O 0.0855(8) 0.0886(8) 0.2471(8) 0.116(4) Uani 1 1 d .
O10 O 0.2100(13) 0.1468(14) 0.0914(12) 0.218(8) Uani 1 1 d .
O12 O 0.2291(14) 0.1650(14) 0.2290(12) 0.259(10) Uani 1 1 d .
O13 O 0.1113(16) 0.2604(14) 0.1355(15) 0.294(12) Uani 1 1 d .
O16 O 0.6210(12) 0.2581(11) 0.1646(9) 0.188(7) Uani 1 1 d .
O14 O 0.718(4) 0.368(3) 0.042(3) 0.57(3) Uani 1 1 d .
N16 N -0.1947(5) 0.3545(6) 0.7879(6) 0.0404(19) Uani 1 1 d .
C52 C -0.0633(6) 0.2388(7) 0.8655(7) 0.038(2) Uani 1 1 d .
C51 C -0.1111(6) 0.3075(6) 0.7789(7) 0.035(2) Uani 1 1 d .
C53 C -0.0853(7) 0.2350(8) 0.9559(8) 0.054(3) Uani 1 1 d .
H53A H -0.1341 0.2764 0.9677 0.064 Uiso 1 1 calc R
O5 O -0.0673(4) 0.5972(4) 0.5141(4) 0.0326(14) Uani 1 1 d .
O6 O -0.1209(4) 0.3784(4) 0.6164(4) 0.0350(14) Uani 1 1 d .
O4 O -0.0129(4) 0.8179(4) 0.4144(4) 0.0381(15) Uani 1 1 d .
N18 N -0.0284(5) 0.8583(5) 0.5533(6) 0.041(2) Uani 1 1 d .
N13 N -0.1192(5) 0.6040(5) 0.6727(6) 0.0377(18) Uani 1 1 d .
O1W O -0.1262(6) 0.1129(6) 0.7582(6) 0.076(2) Uani 1 1 d .
O3W O 0.4947(12) 0.0092(13) 0.7382(15) 0.259(10) Uani 1 1 d .
O4W O 0.2305(14) 0.4269(18) 0.0989(16) 0.245(10) Uani 1 1 d .
O2W O 0.328(2) 0.391(2) 0.010(3) 0.48(3) Uani 1 1 d .
O5W O 0.6139(17) -0.3750(19) 0.2220(18) 0.118(9) Uani 0.50 1 d P
O5W' O 0.526(4) -0.287(3) 0.189(2) 0.35(4) Uani 0.50 1 d P
N100 N -0.302(3) -0.105(2) 1.082(3) 0.24(2) Uiso 0.50 1 d PD
C101 C -0.300(2) -0.028(2) 1.034(2) 0.104(10) Uiso 0.50 1 d PD
C100 C -0.262(2) 0.078(2) 0.967(2) 0.124(12) Uiso 0.50 1 d PD
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
O5 Ni1 N5 90.4(3) 2_566 .
O5 Ni1 N13 84.6(3) 2_566 2_566
N5 Ni1 N13 174.6(3) . 2_566
O5 Ni1 N4 172.9(3) 2_566 .
N5 Ni1 N4 82.6(3) . .
N13 Ni1 N4 102.5(3) 2_566 .
O2 Ni2 O5 84.0(2) . 2_566
O2 Ni2 N7 93.9(3) . .
O5 Ni2 N7 175.3(3) 2_566 .
O2 Ni2 N8 171.0(3) . .
O5 Ni2 N8 102.3(2) 2_566 .
N7 Ni2 N8 79.3(3) . .
O2 Ni2 O3 97.6(2) . .
O5 Ni2 O3 98.6(2) 2_566 .
N7 Ni2 O3 85.9(3) . .
N8 Ni2 O3 87.9(2) . .
O2 Ni2 N9 82.2(2) . .
O5 Ni2 N9 87.8(2) 2_566 .
N7 Ni2 N9 87.7(3) . .
N8 Ni2 N9 91.6(3) . .
O3 Ni2 N9 173.6(2) . .
N14 Ni3 O6 104.8(3) . 2_566
N14 Ni3 O3 166.2(3) . .
O6 Ni3 O3 82.4(2) 2_566 .
N14 Ni3 N15 77.7(3) . .
O6 Ni3 N15 177.3(3) 2_566 .
O3 Ni3 N15 95.0(3) . .
N14 Ni3 N19 94.0(3) . .
O6 Ni3 N19 87.5(3) 2_566 .
O3 Ni3 N19 98.2(3) . .
N15 Ni3 N19 93.4(3) . .
N14 Ni3 N8 87.6(3) . .
O6 Ni3 N8 83.8(2) 2_566 .
O3 Ni3 N8 81.4(2) . .
N15 Ni3 N8 95.3(3) . .
N19 Ni3 N8 171.3(3) . .
O6 Ni4 N11 89.9(3) 2_566 .
O6 Ni4 N16 85.6(3) 2_566 2_566
N11 Ni4 N16 175.0(3) . 2_566
O6 Ni4 N10 172.8(3) 2_566 .
N11 Ni4 N10 83.0(3) . .
N16 Ni4 N10 101.6(3) 2_566 .
O4 Ni5 O1 86.9(2) 2_566 .
O4 Ni5 N17 172.1(3) 2_566 .
O1 Ni5 N17 91.0(3) . .
O4 Ni5 N9 104.1(3) 2_566 .
O1 Ni5 N9 168.9(3) . .
N17 Ni5 N9 78.3(3) . .
O4 Ni5 O2 97.8(2) 2_566 .
O1 Ni5 O2 91.6(2) . .
N17 Ni5 O2 89.9(3) . .
N9 Ni5 O2 85.6(2) . .
O4 Ni5 O1W 81.6(3) 2_566 .
O1 Ni5 O1W 96.2(3) . .
N17 Ni5 O1W 91.0(3) . .
N9 Ni5 O1W 86.9(3) . .
O2 Ni5 O1W 172.2(3) . .
O4 Ni6 N2 90.0(3) 2_566 .
O4 Ni6 N18 84.6(3) 2_566 2_566
N2 Ni6 N18 173.3(3) . 2_566
O4 Ni6 N1 171.6(3) 2_566 .
N2 Ni6 N1 83.5(3) . .
N18 Ni6 N1 102.2(3) 2_566 .
N5 O2 Ni2 111.3(5) . .
N5 O2 Ni5 107.9(4) . .
Ni2 O2 Ni5 99.1(2) . .
N11 O3 Ni3 107.6(4) . .
N11 O3 Ni2 115.3(4) . .
Ni3 O3 Ni2 98.1(2) . .
C21 N7 C25 118.8(8) . .
C21 N7 Ni2 127.2(6) . .
C25 N7 Ni2 114.0(5) . .
C16 N6 H6A 120.0 . .
C16 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
C26 N8 O5 108.8(7) . .
C26 N8 Ni2 112.7(6) . .
O5 N8 Ni2 129.4(5) . .
C26 N8 Ni3 110.1(5) . .
O5 N8 Ni3 100.0(5) . .
Ni2 N8 Ni3 91.8(3) . .
C16 N5 O2 117.7(7) . .
C16 N5 Ni1 118.6(6) . .
O2 N5 Ni1 123.6(5) . .
N13 C26 N8 120.6(8) . .
N13 C26 C25 125.0(8) . .
N8 C26 C25 114.4(8) . .
N2 O1 Ni5 116.1(5) . .
C41 N15 C45 119.2(8) . .
C41 N15 Ni3 125.7(6) . .
C45 N15 Ni3 115.0(5) . .
O12 Cl1 O10 112.6(12) . .
O12 Cl1 O11 110.9(9) . .
O10 Cl1 O11 114.6(9) . .
O12 Cl1 O13 107.2(13) . .
O10 Cl1 O13 106.0(11) . .
O11 Cl1 O13 104.9(11) . .
C46 N14 O4 109.7(7) . .
C46 N14 Ni3 119.2(6) . .
O4 N14 Ni3 130.4(5) . .
N7 C25 C24 121.0(8) . .
N7 C25 C26 114.7(7) . .
C24 C25 C26 124.3(9) . .
C51 N9 O6 109.7(7) . .
C51 N9 Ni5 111.0(6) . .
O6 N9 Ni5 128.0(5) . .
C51 N9 Ni2 120.7(5) . .
O6 N9 Ni2 94.3(4) . .
Ni5 N9 Ni2 91.6(3) . .
C6 N3 H3B 120.0 . .
C6 N3 H3C 120.0 . .
H3B N3 H3C 120.0 . .
C36 N11 O3 117.5(7) . .
C36 N11 Ni4 118.2(6) . .
O3 N11 Ni4 124.1(5) . .
C36 N12 H12B 120.0 . .
C36 N12 H12C 120.0 . .
H12B N12 H12C 120.0 . .
C6 N2 O1 118.3(8) . .
C6 N2 Ni6 116.4(7) . .
O1 N2 Ni6 125.2(5) . .
N5 C16 N6 124.1(9) . .
N5 C16 C15 112.0(8) . .
N6 C16 C15 123.9(8) . .
C11 N4 C15 118.6(8) . .
C11 N4 Ni1 127.4(7) . .
C15 N4 Ni1 114.0(6) . .
N11 C36 N12 125.1(9) . .
N11 C36 C35 111.7(8) . .
N12 C36 C35 123.1(8) . .
N15 C45 C44 122.3(8) . .
N15 C45 C46 114.0(7) . .
C44 C45 C46 123.7(8) . .
N4 C15 C14 122.1(9) . .
N4 C15 C16 112.6(8) . .
C14 C15 C16 125.3(9) . .
N18 C46 N14 122.5(8) . .
N18 C46 C45 123.9(8) . .
N14 C46 C45 113.5(8) . .
C31 N10 C35 118.8(8) . .
C31 N10 Ni4 126.7(7) . .
C35 N10 Ni4 114.2(6) . .
N7 C21 C22 122.3(9) . .
N7 C21 H21A 118.8 . .
C22 C21 H21A 118.8 . .
C1 N1 C5 118.5(8) . .
C1 N1 Ni6 127.9(7) . .
C5 N1 Ni6 113.5(6) . .
C56 N17 C52 118.2(8) . .
C56 N17 Ni5 127.0(7) . .
C52 N17 Ni5 114.6(6) . .
N2 C6 N3 122.2(9) . .
N2 C6 C5 113.6(8) . .
N3 C6 C5 124.3(9) . .
C25 C24 C23 120.4(9) . .
C25 C24 H24A 119.8 . .
C23 C24 H24A 119.8 . .
N10 C35 C34 121.2(9) . .
N10 C35 C36 112.2(8) . .
C34 C35 C36 126.5(9) . .
N15 C41 C42 120.9(9) . .
N15 C41 H41A 119.6 . .
C42 C41 H41A 119.6 . .
N1 C5 C4 122.1(9) . .
N1 C5 C6 112.8(8) . .
C4 C5 C6 125.0(9) . .
C41 C42 C43 120.2(9) . .
C41 C42 H42A 119.9 . .
C43 C42 H42A 119.9 . .
N20 N19 Ni3 127.2(8) . .
C23 C22 C21 118.9(9) . .
C23 C22 H22A 120.5 . .
C21 C22 H22A 120.5 . .
C31 C32 C33 120.0(11) . .
C31 C32 H32A 120.0 . .
C33 C32 H32A 120.0 . .
C33 C34 C35 119.7(10) . .
C33 C34 H34A 120.1 . .
C35 C34 H34A 120.1 . .
C5 C4 C3 118.2(10) . .
C5 C4 H4A 120.9 . .
C3 C4 H4A 120.9 . .
N10 C31 C32 121.8(10) . .
N10 C31 H31A 119.1 . .
C32 C31 H31A 119.1 . .
N17 C56 C55 123.1(10) . .
N17 C56 H56A 118.5 . .
C55 C56 H56A 118.5 . .
N4 C11 C12 121.5(10) . .
N4 C11 H11A 119.3 . .
C12 C11 H11A 119.3 . .
C34 C33 C32 118.5(10) . .
C34 C33 H33A 120.8 . .
C32 C33 H33A 120.8 . .
N19 N20 N21 176.7(11) . .
C54 C55 C56 118.4(10) . .
C54 C55 H55A 120.8 . .
C56 C55 H55A 120.8 . .
C11 C12 C13 119.3(11) . .
C11 C12 H12A 120.3 . .
C13 C12 H12A 120.3 . .
C42 C43 C44 118.0(9) . .
C42 C43 H43A 121.0 . .
C44 C43 H43A 121.0 . .
C13 C14 C15 119.1(10) . .
C13 C14 H14A 120.5 . .
C15 C14 H14A 120.5 . .
C55 C54 C53 118.5(10) . .
C55 C54 H54A 120.8 . .
C53 C54 H54A 120.8 . .
N1 C1 C2 122.5(10) . .
N1 C1 H1A 118.8 . .
C2 C1 H1A 118.8 . .
C14 C13 C12 119.4(10) . .
C14 C13 H13A 120.3 . .
C12 C13 H13A 120.3 . .
C2 C3 C4 119.4(10) . .
C2 C3 H3A 120.3 . .
C4 C3 H3A 120.3 . .
C22 C23 C24 118.5(10) . .
C22 C23 H23A 120.8 . .
C24 C23 H23A 120.8 . .
C3 C2 C1 119.2(11) . .
C3 C2 H2A 120.4 . .
C1 C2 H2A 120.4 . .
O15 Cl2 O16 126.7(9) . .
O15 Cl2 O17 115.7(8) . .
O16 Cl2 O17 117.5(8) . .
O15 Cl2 O14 86.4(15) . .
O16 Cl2 O14 91.2(13) . .
O17 Cl2 O14 95.9(19) . .
C45 C44 C43 119.3(9) . .
C45 C44 H44A 120.4 . .
C43 C44 H44A 120.4 . .
C51 N16 Ni4 109.7(6) . 2_566
N17 C52 C53 121.9(9) . .
N17 C52 C51 113.6(8) . .
C53 C52 C51 124.6(9) . .
N9 C51 N16 122.0(8) . .
N9 C51 C52 115.0(8) . .
N16 C51 C52 123.0(8) . .
C52 C53 C54 120.0(10) . .
C52 C53 H53A 120.0 . .
C54 C53 H53A 120.0 . .
N8 O5 Ni1 114.8(4) . 2_566
N8 O5 Ni2 126.9(4) . 2_566
Ni1 O5 Ni2 117.3(3) 2_566 2_566
N9 O6 Ni4 112.9(5) . 2_566
N9 O6 Ni3 125.4(4) . 2_566
Ni4 O6 Ni3 113.0(3) 2_566 2_566
N14 O4 Ni6 113.5(5) . 2_566
N14 O4 Ni5 125.8(5) . 2_566
Ni6 O4 Ni5 120.4(3) 2_566 2_566
C46 N18 Ni6 109.5(6) . 2_566
C26 N13 Ni1 110.7(6) . 2_566
N100 C101 C100 161(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O5 1.823(5) 2_566
Ni1 N5 1.838(7) .
Ni1 N13 1.859(7) 2_566
Ni1 N4 1.885(7) .
Ni2 O2 2.021(5) .
Ni2 O5 2.028(5) 2_566
Ni2 N7 2.042(7) .
Ni2 N8 2.049(7) .
Ni2 O3 2.144(6) .
Ni2 N9 2.373(7) .
Ni3 N14 2.009(7) .
Ni3 O6 2.023(5) 2_566
Ni3 O3 2.072(6) .
Ni3 N15 2.075(7) .
Ni3 N19 2.078(8) .
Ni3 N8 2.375(7) .
Ni4 O6 1.830(6) 2_566
Ni4 N11 1.843(7) .
Ni4 N16 1.866(7) 2_566
Ni4 N10 1.879(8) .
Ni5 O4 1.990(6) 2_566
Ni5 O1 1.994(6) .
Ni5 N17 2.045(8) .
Ni5 N9 2.081(7) .
Ni5 O2 2.184(6) .
Ni5 O1W 2.229(8) .
Ni6 O4 1.838(6) 2_566
Ni6 N2 1.855(8) .
Ni6 N18 1.869(7) 2_566
Ni6 N1 1.889(7) .
O2 N5 1.384(9) .
O3 N11 1.366(8) .
N7 C21 1.343(10) .
N7 C25 1.346(11) .
N6 C16 1.342(11) .
N6 H6A 0.8600 .
N6 H6B 0.8600 .
N8 C26 1.336(11) .
N8 O5 1.408(8) .
N5 C16 1.304(10) .
C26 N13 1.331(10) .
C26 C25 1.483(12) .
O1 N2 1.339(9) .
N15 C41 1.353(11) .
N15 C45 1.352(11) .
Cl1 O12 1.381(11) .
Cl1 O10 1.471(15) .
Cl1 O11 1.484(10) .
Cl1 O13 1.505(16) .
N14 C46 1.310(11) .
N14 O4 1.401(8) .
C25 C24 1.370(12) .
N9 C51 1.319(11) .
N9 O6 1.429(8) .
N3 C6 1.360(11) .
N3 H3B 0.8600 .
N3 H3C 0.8600 .
N11 C36 1.300(10) .
N12 C36 1.324(11) .
N12 H12B 0.8600 .
N12 H12C 0.8600 .
N2 C6 1.305(11) .
C16 C15 1.445(12) .
N4 C11 1.330(11) .
N4 C15 1.366(11) .
C36 C35 1.467(13) .
C45 C44 1.367(12) .
C45 C46 1.490(12) .
C15 C14 1.365(12) .
C46 N18 1.310(10) .
N10 C31 1.354(12) .
N10 C35 1.363(11) .
C21 C22 1.380(13) .
C21 H21A 0.9300 .
N1 C1 1.326(12) .
N1 C5 1.355(11) .
N17 C56 1.324(11) .
N17 C52 1.341(11) .
C6 C5 1.444(13) .
C24 C23 1.380(13) .
C24 H24A 0.9300 .
C35 C34 1.383(12) .
C41 C42 1.380(13) .
C41 H41A 0.9300 .
C5 C4 1.381(13) .
C42 C43 1.390(14) .
C42 H42A 0.9300 .
N19 N20 1.163(10) .
C22 C23 1.372(14) .
C22 H22A 0.9300 .
C32 C31 1.370(13) .
C32 C33 1.388(14) .
C32 H32A 0.9300 .
C34 C33 1.385(14) .
C34 H34A 0.9300 .
C4 C3 1.393(14) .
C4 H4A 0.9300 .
C31 H31A 0.9300 .
C56 C55 1.380(13) .
C56 H56A 0.9300 .
C11 C12 1.375(13) .
C11 H11A 0.9300 .
C33 H33A 0.9300 .
N20 N21 1.176(12) .
C55 C54 1.364(14) .
C55 H55A 0.9300 .
C12 C13 1.388(15) .
C12 H12A 0.9300 .
C43 C44 1.398(13) .
C43 H43A 0.9300 .
C14 C13 1.357(14) .
C14 H14A 0.9300 .
C54 C53 1.385(13) .
C54 H54A 0.9300 .
C1 C2 1.382(13) .
C1 H1A 0.9300 .
C13 H13A 0.9300 .
C3 C2 1.360(14) .
C3 H3A 0.9300 .
C23 H23A 0.9300 .
C2 H2A 0.9300 .
Cl2 O15 1.320(11) .
Cl2 O16 1.314(11) .
Cl2 O17 1.335(10) .
Cl2 O14 1.68(4) .
C44 H44A 0.9300 .
N16 C51 1.323(11) .
N16 Ni4 1.866(7) 2_566
C52 C53 1.352(13) .
C52 C51 1.490(12) .
C53 H53A 0.9300 .
O5 Ni1 1.823(5) 2_566
O5 Ni2 2.028(5) 2_566
O6 Ni4 1.830(6) 2_566
O6 Ni3 2.023(5) 2_566
O4 Ni6 1.838(6) 2_566
O4 Ni5 1.990(6) 2_566
N18 Ni6 1.869(7) 2_566
N13 Ni1 1.859(7) 2_566
O5W O5W' 1.68(6) .
N100 C101 1.052(9) .
C101 C100 1.526(9) .
