#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/74/7207408.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_7207408
loop_
_publ_author_name
'Constable, Edwin C.'
'Zhang, Guoqi'
'Housecroft, Catherine E.'
'Zampese, Jennifer A.'
_publ_section_title
;
 Bucky-blocks: templating a coordination network with C60
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1770
_journal_paper_doi               10.1039/c2ce06156b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         '3(C38 H38 Cl2 N6 Ni), C60, 27(H2 O)'
_chemical_formula_sum            'C174 H168 Cl6 N18 Ni3 O27'
_chemical_formula_weight         3332.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           166
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   25.712(4)
_cell_length_b                   25.712(4)
_cell_length_c                   36.372(7)
_cell_measurement_reflns_used    6393
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      41.21
_cell_measurement_theta_min      4.18
_cell_volume                     20824(6)
_computing_cell_refinement       'Stoe IPDS'
_computing_data_collection       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '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  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0127
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            160201
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.9559
_exptl_absorpt_correction_T_min  0.8882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing 1951)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5058
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4403
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.264
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.1143
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1998P)²+35.0127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3369
_refine_ls_wR_factor_ref         0.3381
_reflns_number_gt                4298
_reflns_number_total             4403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06156b.txt
_cod_data_source_block           gq265
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        20825(6)
_cod_original_sg_symbol_Hall     -R32"
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               7207408
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.1667 0.3333 0.3333 0.0629(5) Uani 1 4 d S . .
Cl1 Cl 0.20316(4) 0.40633(7) 0.38398(4) 0.0670(5) Uani 1 2 d S . .
N1 N 0.08256(19) 0.28296(17) 0.36021(9) 0.0658(10) Uani 1 1 d . . .
C1A C 0.0559(4) 0.2236(4) 0.3583(2) 0.062(2) Uani 0.50 1 d P A 1
H1AA H 0.0752 0.2048 0.3465 0.075 Uiso 0.50 1 calc PR A 1
C2A C -0.0005(4) 0.1895(4) 0.3739(2) 0.0573(19) Uani 0.50 1 d P A 1
H2AA H -0.0209 0.1472 0.3709 0.069 Uiso 0.50 1 calc PR A 1
C1B C 0.0275(5) 0.2503(6) 0.3409(2) 0.090(3) Uani 0.50 1 d P A 2
H1BA H 0.0287 0.2526 0.3148 0.107 Uiso 0.50 1 calc PR A 2
C2B C -0.0286(5) 0.2146(6) 0.3577(3) 0.088(3) Uani 0.50 1 d P A 2
H2BA H -0.0641 0.1909 0.3438 0.105 Uiso 0.50 1 calc PR A 2
C3 C -0.0291(2) 0.21595(19) 0.39435(11) 0.0583(10) Uani 1 1 d . . .
C4A C 0.0067(4) 0.2790(4) 0.3961(2) 0.062(2) Uani 0.50 1 d P A 1
H4AA H -0.0079 0.3009 0.4093 0.074 Uiso 0.50 1 calc PR A 1
C5A C 0.0633(4) 0.3108(4) 0.3789(2) 0.063(2) Uani 0.50 1 d P A 1
H5AA H 0.0867 0.3532 0.3815 0.076 Uiso 0.50 1 calc PR A 1
C4B C 0.0185(4) 0.2482(4) 0.4150(2) 0.062(2) Uani 0.50 1 d P A 2
H4BA H 0.0160 0.2486 0.4410 0.075 Uiso 0.50 1 calc PR A 2
C5B C 0.0733(4) 0.2820(4) 0.3962(2) 0.064(2) Uani 0.50 1 d P A 2
H5BA H 0.1074 0.3068 0.4109 0.076 Uiso 0.50 1 calc PR A 2
N2 N -0.12497(11) 0.12497(11) 0.39595(13) 0.0582(11) Uani 1 2 d S . .
C6 C -0.08851(19) 0.17820(19) 0.41233(10) 0.0562(9) Uani 1 1 d . A .
C7 C -0.1042(2) 0.1959(2) 0.44483(12) 0.0610(10) Uani 1 1 d . . .
H7A H -0.0770 0.2336 0.4555 0.073 Uiso 1 1 calc R A .
C8 C -0.15900(13) 0.15900(13) 0.46162(17) 0.0598(14) Uani 1 2 d S A .
C9 C -0.17699(15) 0.17699(15) 0.4974(2) 0.0735(18) Uani 1 2 d S . .
C10 C -0.1334(5) 0.2319(6) 0.5131(3) 0.084(3) Uani 0.50 1 d P A .
H10A H -0.1493 0.2392 0.5358 0.125 Uiso 0.50 1 calc PR . .
H10B H -0.1235 0.2647 0.4958 0.125 Uiso 0.50 1 calc PR . .
H10C H -0.0971 0.2300 0.5187 0.125 Uiso 0.50 1 calc PR . .
C11 C -0.1984(7) 0.1215(6) 0.5262(3) 0.091(3) Uani 0.50 1 d P A .
H11A H -0.1653 0.1136 0.5305 0.137 Uiso 0.50 1 calc PR . .
H11B H -0.2329 0.0855 0.5160 0.137 Uiso 0.50 1 calc PR . .
H11C H -0.2099 0.1320 0.5496 0.137 Uiso 0.50 1 calc PR . .
C12 C -0.2393(6) 0.1768(8) 0.4889(4) 0.120(5) Uani 0.50 1 d P A .
H12A H -0.2547 0.1843 0.5117 0.180 Uiso 0.50 1 calc PR . .
H12B H -0.2690 0.1376 0.4789 0.180 Uiso 0.50 1 calc PR . .
H12C H -0.2316 0.2083 0.4710 0.180 Uiso 0.50 1 calc PR . .
C101 C 0.0000 0.0000 0.5967(4) 0.095(5) Uani 0.90 6 d SP . .
C102 C -0.1053(8) -0.0526(4) 0.5712(5) 0.169(7) Uani 1 2 d S . .
C103 C -0.0535(4) 0.0535(4) 0.5712(5) 0.165(7) Uani 1 2 d S . .
C104 C -0.1155(10) 0.0220(15) 0.5324(5) 0.221(11) Uani 0.95 1 d P . .
C105 C -0.0685(4) 0.0685(4) 0.5485(5) 0.19(2) Uani 0.50 2 d SP . .
C106 C -0.0538(8) 0.0021(9) 0.5877(3) 0.179(7) Uani 0.80 1 d PU . .
C107 C -0.1370(5) -0.0336(14) 0.5368(9) 0.204(17) Uani 0.59 1 d P . .
C108 C -0.1553(5) -0.0776(2) 0.5161(5) 0.238(16) Uani 1 2 d S . .
C109 C -0.1022(11) 0.0520(13) 0.5068(9) 0.115(11) Uani 0.35 1 d P . .
C110 C -0.1061(14) -0.1032(14) 0.5608(9) 0.100(8) Uani 0.26 1 d P . .
C111 C -0.132(2) 0.0000 0.5000 0.142(17) Uiso 0.30 2 d SP . .
O200 O -0.0518(5) 0.0518(5) 0.3162(6) 0.209(16) Uani 0.50 2 d SP B 1
O201 O 0.0227(11) 0.045(2) 0.3129(5) 0.31(3) Uani 0.50 2 d SP . 2
O202 O 0.0102(19) 0.0864(12) 0.3129(9) 0.169(13) Uani 0.25 1 d P . 3
O203 O 0.0085(9) 0.3861(9) 0.4772(7) 0.219(8) Uani 0.50 1 d P . 3
O204 O 0.015(3) 0.4190(17) 0.4309(15) 0.28(3) Uani 0.25 1 d P C 2
O205 O -0.0402(19) 0.209(3) 0.254(3) 0.40(5) Uani 0.25 1 d P D 1
O206 O -0.0886(13) 0.384(2) 0.4350(13) 0.25(2) Uani 0.25 1 d P E 1
O207 O -0.089(2) 0.218(3) 0.2945(11) 0.32(4) Uani 0.25 1 d P F 1
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'
Cl Cl 0.1484 0.1585 '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
N1 Ni1 N1 179.996(1) 17 23
N1 Ni1 N1 89.0(2) 17 .
N1 Ni1 N1 91.0(2) 23 .
N1 Ni1 N1 91.0(2) 17 31
N1 Ni1 N1 89.0(2) 23 31
N1 Ni1 N1 179.997(1) . 31
N1 Ni1 Cl1 89.76(11) 17 .
N1 Ni1 Cl1 90.24(11) 23 .
N1 Ni1 Cl1 90.24(11) . .
N1 Ni1 Cl1 89.76(11) 31 .
N1 Ni1 Cl1 90.24(11) 17 31
N1 Ni1 Cl1 89.75(11) 23 31
N1 Ni1 Cl1 89.76(11) . 31
N1 Ni1 Cl1 90.24(11) 31 31
Cl1 Ni1 Cl1 180.0 . 31
C5A N1 C1A 124.1(6) . .
C5A N1 C5B 50.1(6) . .
C1A N1 C5B 92.6(6) . .
C5A N1 C1B 92.6(8) . .
C1A N1 C1B 60.2(7) . .
C5B N1 C1B 111.1(6) . .
C5A N1 Ni1 118.3(5) . .
C1A N1 Ni1 117.5(4) . .
C5B N1 Ni1 125.7(5) . .
C1B N1 Ni1 122.9(4) . .
N1 C1A C2A 118.9(7) . .
N1 C1A H1AA 120.6 . .
C2A C1A H1AA 120.6 . .
C1A C2A C3 122.3(7) . .
C1A C2A H2AA 118.9 . .
C3 C2A H2AA 118.9 . .
C2B C1B N1 124.5(8) . .
C2B C1B H1BA 117.8 . .
N1 C1B H1BA 117.8 . .
C3 C2B C1B 115.9(9) . .
C3 C2B H2BA 122.0 . .
C1B C2B H2BA 122.0 . .
C4B C3 C2B 124.7(7) . .
C4B C3 C4A 52.0(5) . .
C2B C3 C4A 93.8(7) . .
C4B C3 C2A 93.4(6) . .
C2B C3 C2A 57.0(7) . .
C4A C3 C2A 111.9(6) . .
C4B C3 C6 119.1(5) . .
C2B C3 C6 116.2(6) . .
C4A C3 C6 126.6(5) . .
C2A C3 C6 121.4(5) . .
C5A C4A C3 122.6(7) . .
C5A C4A H4AA 118.7 . .
C3 C4A H4AA 118.7 . .
N1 C5A C4A 119.7(7) . .
N1 C5A H5AA 120.1 . .
C4A C5A H5AA 120.1 . .
C3 C4B C5B 116.1(7) . .
C3 C4B H4BA 121.9 . .
C5B C4B H4BA 121.9 . .
N1 C5B C4B 127.1(8) . .
N1 C5B H5BA 116.4 . .
C4B C5B H5BA 116.4 . .
C6 N2 C6 117.3(5) 22 .
N2 C6 C7 122.5(4) . .
N2 C6 C3 115.6(4) . .
C7 C6 C3 121.9(4) . .
C8 C7 C6 120.6(4) . .
C8 C7 H7A 119.7 . .
C6 C7 H7A 119.7 . .
C7 C8 C7 116.6(5) 22 .
C7 C8 C9 121.7(3) 22 .
C7 C8 C9 121.7(3) . .
C10 C9 C10 127.4(10) . 22
C10 C9 C8 116.0(5) . .
C10 C9 C8 116.0(5) 22 .
C10 C9 C12 111.6(9) . .
C10 C9 C12 58.9(9) 22 .
C8 C9 C12 106.5(7) . .
C10 C9 C12 58.9(9) . 22
C10 C9 C12 111.6(9) 22 22
C8 C9 C12 106.5(7) . 22
C12 C9 C12 59.1(13) . 22
C10 C9 C11 111.5(9) 22 22
C8 C9 C11 107.7(5) . 22
C12 C9 C11 144.8(8) . 22
C12 C9 C11 102.6(9) 22 22
C10 C9 C11 111.5(9) . .
C8 C9 C11 107.7(5) . .
C12 C9 C11 102.6(9) . .
C12 C9 C11 144.8(8) 22 .
C11 C9 C11 74.7(12) 22 .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C106 C101 C106 54.7(16) 24 2
C106 C101 C106 61.9(16) 24 .
C106 C101 C106 115.0(5) 2 .
C106 C101 C106 115.0(5) 24 23
C106 C101 C106 61.9(16) 2 23
C106 C101 C106 153.4(14) . 23
C106 C101 C106 115.0(5) 24 22
C106 C101 C106 153.4(14) 2 22
C106 C101 C106 54.7(16) . 22
C106 C101 C106 115.0(5) 23 22
C106 C101 C106 153.4(14) 24 3
C106 C101 C106 115.0(5) 2 3
C106 C101 C106 115.0(5) . 3
C106 C101 C106 54.7(16) 23 3
C106 C101 C106 61.9(16) 22 3
C110 C102 C110 147(3) 24 .
C110 C102 C106 69.2(18) 24 .
C110 C102 C106 127(2) . .
C110 C102 C106 127(2) 24 24
C110 C102 C106 69.2(18) . 24
C106 C102 C106 59.8(18) . 24
C110 C102 C107 107(3) . .
C106 C102 C107 110.6(12) . .
C106 C102 C107 151.7(9) 24 .
C110 C102 C107 107(3) 24 24
C106 C102 C107 151.7(9) . 24
C106 C102 C107 110.6(12) 24 24
C107 C102 C107 64.0(19) . 24
C105 C103 C106 144.6(11) . 22
C105 C103 C106 144.6(11) . .
C106 C103 C106 54.7(17) 22 .
C105 C103 C110 80.3(19) . 24
C106 C103 C110 120(2) 22 24
C106 C103 C110 67.7(17) . 24
C105 C103 C110 80.3(19) . 3
C106 C103 C110 67.7(17) 22 3
C106 C103 C110 120(2) . 3
C110 C103 C110 149(3) 24 3
C106 C103 C104 147.6(9) 22 .
C106 C103 C104 106.6(12) . .
C110 C103 C104 115(2) 3 .
C106 C103 C104 106.6(12) 22 22
C106 C103 C104 147.6(9) . 22
C110 C103 C104 115(2) 24 22
C104 C103 C104 75(2) . 22
C109 C104 C107 133(3) . .
C109 C104 C111 58.3(18) . .
C107 C104 C111 76(2) . .
C109 C104 C110 155(3) . 24
C107 C104 C110 55(3) . 24
C111 C104 C110 128(3) . 24
C109 C104 C105 85(3) . .
C107 C104 C105 130(2) . .
C111 C104 C105 138(3) . .
C110 C104 C105 78(2) 24 .
C109 C104 C103 113(3) . .
C107 C104 C103 100(2) . .
C111 C104 C103 149(3) . .
C110 C104 C103 47(2) 24 .
C103 C105 C104 110.2(14) . .
C103 C105 C104 110.2(14) . 22
C104 C105 C104 128(2) . 22
C103 C105 C110 60.2(15) . 24
C104 C105 C110 50.2(17) . 24
C104 C105 C110 152.1(14) 22 24
C103 C105 C110 60.2(15) . 3
C104 C105 C110 152.1(14) . 3
C104 C105 C110 50.2(17) 22 3
C110 C105 C110 116(3) 24 3
C103 C105 C109 147.0(13) . .
C104 C105 C109 87.0(16) 22 .
C110 C105 C109 91.3(16) 24 .
C110 C105 C109 132.0(16) 3 .
C103 C105 C109 147.0(13) . 22
C104 C105 C109 87.0(16) . 22
C110 C105 C109 132.0(16) 24 22
C110 C105 C109 91.3(16) 3 22
C106 C106 C103 62.7(8) 22 .
C106 C106 C101 62.7(8) 22 .
C103 C106 C101 124.0(14) . .
C106 C106 C106 120.000(7) 22 24
C103 C106 C106 155.7(7) . 24
C101 C106 C106 59.1(8) . 24
C106 C106 C102 156.2(6) 22 .
C103 C106 C102 107.0(11) . .
C101 C106 C102 118.1(14) . .
C106 C106 C102 60.1(9) 24 .
C106 C106 C110 117.1(19) 22 24
C103 C106 C110 56.3(17) . 24
C101 C106 C110 155.2(12) . 24
C106 C106 C110 109.8(18) 24 24
C102 C106 C110 51.1(16) . 24
C110 C107 C108 152(4) 24 .
C110 C107 C104 64(2) 24 .
C108 C107 C104 135(4) . .
C110 C107 C111 115(4) 24 .
C108 C107 C111 82.6(19) . .
C104 C107 C111 53(2) . .
C110 C107 C109 154(3) 24 5_556
C104 C107 C109 96(3) . 5_556
C110 C107 C102 52(3) 24 .
C108 C107 C102 102(3) . .
C104 C107 C102 115.0(17) . .
C111 C107 C102 151(2) . .
C109 C107 C102 136.4(19) 5_556 .
C110 C107 C107 109(3) 24 24
C104 C107 C107 156.4(10) . 24
C111 C107 C107 120.5(14) . 24
C109 C107 C107 81.2(15) 5_556 24
C102 C107 C107 58.0(10) . 24
C109 C108 C109 75(4) 5_556 21_556
C109 C108 C107 92(3) 5_556 .
C109 C108 C107 156.3(18) 21_556 .
C109 C108 C107 156.3(18) 5_556 24
C109 C108 C107 92(3) 21_556 24
C107 C108 C107 93(4) . 24
C109 C108 C111 107.5(16) 21_556 .
C107 C108 C111 56(2) . .
C107 C108 C111 139(2) 24 .
C109 C108 C111 107.5(16) 5_556 21_556
C107 C108 C111 139(2) . 21_556
C107 C108 C111 56(2) 24 21_556
C111 C108 C111 130(3) . 21_556
C108 C109 C104 161.2(18) 20_556 .
C108 C109 C111 113(3) 20_556 .
C104 C109 C111 66.6(19) . .
C108 C109 C109 52.3(18) 20_556 22
C104 C109 C109 119(2) . 22
C111 C109 C109 152(3) . 22
C108 C109 C107 48.7(19) 20_556 5_556
C104 C109 C107 129(3) . 5_556
C111 C109 C107 64.2(18) . 5_556
C109 C109 C107 98.8(16) 22 5_556
C108 C109 C105 119(2) 20_556 .
C104 C109 C105 52(2) . .
C111 C109 C105 115.3(18) . .
C109 C109 C105 67.6(9) 22 .
C107 C109 C105 150.1(13) 5_556 .
C107 C110 C104 61(3) 24 24
C107 C110 C102 84(4) 24 .
C104 C110 C102 142(3) 24 .
C107 C110 C103 147(4) 24 2
C104 C110 C103 92(3) 24 2
C102 C110 C103 115(3) . 2
C107 C110 C106 139(4) 24 24
C104 C110 C106 143(3) 24 24
C102 C110 C106 59.7(19) . 24
C103 C110 C106 56.0(16) 2 24
C107 C110 C105 112(4) 24 2
C104 C110 C105 52(2) 24 2
C102 C110 C105 149(2) . 2
C106 C110 C105 94(2) 24 2
C109 C111 C109 172(6) 5_556 .
C109 C111 C104 123.9(17) 5_556 .
C109 C111 C104 55.1(14) . .
C109 C111 C104 55.1(14) 5_556 5_556
C109 C111 C104 123.9(17) . 5_556
C104 C111 C104 168(5) . 5_556
C109 C111 C107 72.5(13) 5_556 .
C109 C111 C107 105.9(17) . .
C104 C111 C107 51.4(13) . .
C104 C111 C107 125.9(18) 5_556 .
C109 C111 C107 105.9(17) 5_556 5_556
C109 C111 C107 72.5(13) . 5_556
C104 C111 C107 125.9(18) . 5_556
C104 C111 C107 51.4(13) 5_556 5_556
C107 C111 C107 159(5) . 5_556
C109 C111 C108 145(3) . .
C104 C111 C108 92.6(16) . .
C104 C111 C108 85.0(15) 5_556 .
C107 C111 C108 132(2) 5_556 .
C109 C111 C108 145(3) 5_556 20_556
C104 C111 C108 85.0(16) . 20_556
C104 C111 C108 92.6(16) 5_556 20_556
C107 C111 C108 132(2) . 20_556
C108 C111 C108 156(4) . 20_556
O201 O201 O201 60.000(6) 2 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.123(4) 17
Ni1 N1 2.123(4) 23
Ni1 N1 2.123(4) .
Ni1 N1 2.124(4) 31
Ni1 Cl1 2.4567(16) .
Ni1 Cl1 2.4568(16) 31
N1 C5A 1.256(9) .
N1 C1A 1.325(9) .
N1 C5B 1.328(9) .
N1 C1B 1.419(11) .
C1A C2A 1.386(12) .
C1A H1AA 0.9500 .
C2A C3 1.434(9) .
C2A H2AA 0.9500 .
C1B C2B 1.406(14) .
C1B H1BA 0.9500 .
C2B C3 1.333(10) .
C2B H2BA 0.9500 .
C3 C4B 1.316(10) .
C3 C4A 1.410(10) .
C3 C6 1.490(6) .
C4A C5A 1.408(12) .
C4A H4AA 0.9500 .
C5A H5AA 0.9500 .
C4B C5B 1.409(13) .
C4B H4BA 0.9500 .
C5B H5BA 0.9500 .
N2 C6 1.351(5) 22
N2 C6 1.351(5) .
C6 C7 1.397(6) .
C7 C8 1.387(6) .
C7 H7A 0.9500 .
C8 C7 1.387(6) 22
C8 C9 1.527(9) .
C9 C10 1.413(12) .
C9 C10 1.413(12) 22
C9 C12 1.628(14) .
C9 C12 1.628(14) 22
C9 C11 1.629(14) 22
C9 C11 1.629(14) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C101 C106 1.448(18) 24
C101 C106 1.448(18) 2
C101 C106 1.448(18) .
C101 C106 1.448(18) 23
C101 C106 1.448(18) 22
C101 C106 1.448(19) 3
C102 C110 1.35(4) 24
C102 C110 1.35(4) .
C102 C106 1.49(2) .
C102 C106 1.49(2) 24
C102 C107 1.69(4) .
C102 C107 1.69(4) 24
C103 C105 1.06(3) .
C103 C106 1.45(2) 22
C103 C106 1.45(2) .
C103 C110 1.45(4) 24
C103 C110 1.45(4) 3
C103 C104 1.98(2) .
C103 C104 1.98(2) 22
C104 C109 1.15(3) .
C104 C107 1.26(4) .
C104 C111 1.281(17) .
C104 C110 1.30(4) 24
C104 C105 1.34(3) .
C105 C104 1.34(3) 22
C105 C110 1.65(4) 24
C105 C110 1.65(4) 3
C105 C109 1.69(3) .
C105 C109 1.69(3) 22
C106 C106 1.33(4) 22
C106 C106 1.49(4) 24
C106 C110 1.62(4) 24
C107 C110 1.18(4) 24
C107 C108 1.24(2) .
C107 C111 1.56(5) .
C107 C109 1.65(4) 5_556
C107 C107 1.80(7) 24
C108 C109 1.054(19) 5_556
C108 C109 1.054(19) 21_556
C108 C107 1.24(2) 24
C108 C111 1.865(14) .
C108 C111 1.865(14) 21_556
C109 C108 1.054(19) 20_556
C109 C111 1.19(3) .
C109 C109 1.29(6) 22
C109 C107 1.65(4) 5_556
C110 C107 1.18(4) 24
C110 C104 1.30(4) 24
C110 C103 1.45(4) 2
C110 C106 1.62(4) 24
C110 C105 1.65(4) 2
C111 C109 1.19(3) 5_556
C111 C104 1.281(17) 5_556
C111 C107 1.56(5) 5_556
C111 C108 1.865(14) 20_556
O201 O201 1.75(9) 2
O201 O201 1.75(8) 3
O202 O202 1.70(8) 23
O203 O203 1.70(5) 6_556
