#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:40:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179802 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/98/7009852.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_7009852
loop_
_publ_author_name
'Biradha, Kumar'
'Fujita, Makoto'
_publ_section_title
;
 Co-ordination polymers containing square grids of dimension
 15 ×  15 Å †
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3805
_journal_paper_doi               10.1039/b004054l
_journal_year                    2000
_chemical_formula_sum            'C60 H42 N8 Ni O10'
_chemical_formula_weight         1093.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                90.00
_cell_angle_beta                 99.604(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6359(18)
_cell_length_b                   24.875(3)
_cell_length_c                   15.217(2)
_cell_measurement_temperature    193(2)
_cell_volume                     5089.2(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.1250
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13433
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  0.9561
_exptl_absorpt_correction_T_min  0.9148
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         6895
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1517
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.289
_refine_ls_shift/su_mean         0.041
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1246P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.2176
_reflns_number_gt                3796
_reflns_number_total             6895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b004054l.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5089.0(12)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7009852
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'
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 -0.61663(17) 0.50044(3) 0.37996(16) 0.0183(3) Uani 1 1 d . . .
O1A O -0.5259(8) 0.5050(4) 0.2773(7) 0.052(3) Uani 1 1 d . . .
O1B O -0.7112(9) 0.4997(3) 0.4737(8) 0.047(3) Uani 1 1 d . . .
N11A N -1.0306(7) 0.9410(4) -0.0481(7) 0.023(3) Uani 1 1 d U . .
C11A C -1.0020(10) 0.8957(5) -0.0963(9) 0.022(3) Uani 1 1 d U . .
H11A H -1.0102 0.8976 -0.1595 0.026 Uiso 1 1 calc R . .
C12A C -0.9628(9) 0.8493(5) -0.0541(8) 0.023(3) Uani 1 1 d U . .
H12A H -0.9469 0.8191 -0.0873 0.028 Uiso 1 1 calc R . .
C13A C -0.9471(10) 0.8482(6) 0.0406(10) 0.030(3) Uani 1 1 d U . .
C14A C -0.9736(10) 0.8941(6) 0.0897(10) 0.030(3) Uani 1 1 d U . .
H14A H -0.9661 0.8952 0.1529 0.036 Uiso 1 1 calc R . .
C15A C -1.0101(11) 0.9352(5) 0.0367(9) 0.036(4) Uani 1 1 d U . .
H15A H -1.0235 0.9664 0.0687 0.043 Uiso 1 1 calc R . .
C21A C -0.9089(9) 0.7991(5) 0.0862(9) 0.026(3) Uani 1 1 d U . .
C22A C -0.9705(10) 0.7576(5) 0.0983(10) 0.031(3) Uani 1 1 d U . .
C23A C -0.9330(10) 0.7063(5) 0.1411(8) 0.021(3) Uani 1 1 d U . .
C24A C -0.8339(10) 0.7028(5) 0.1672(9) 0.026(3) Uani 1 1 d U . .
C25A C -0.7630(9) 0.7441(5) 0.1550(8) 0.019(2) Uani 1 1 d U . .
C26A C -0.8031(10) 0.7900(5) 0.1126(9) 0.025(3) Uani 1 1 d U . .
C31A C -1.0741(10) 0.7610(6) 0.0750(9) 0.028(3) Uani 1 1 d U . .
H31A H -1.1037 0.7931 0.0494 0.034 Uiso 1 1 calc R . .
C32A C -1.1326(11) 0.7183(6) 0.0887(11) 0.053(5) Uani 1 1 d U . .
H32A H -1.2021 0.7209 0.0680 0.064 Uiso 1 1 calc R . .
C33A C -1.0962(10) 0.6719(5) 0.1309(9) 0.030(3) Uani 1 1 d U . .
H33A H -1.1411 0.6445 0.1420 0.036 Uiso 1 1 calc R . .
C34A C -0.9998(10) 0.6648(5) 0.1563(10) 0.036(4) Uani 1 1 d U . .
H34A H -0.9753 0.6323 0.1845 0.044 Uiso 1 1 calc R . .
C41A C -0.7318(9) 0.8329(5) 0.1033(8) 0.029(3) Uani 1 1 d U . .
H41A H -0.7562 0.8660 0.0771 0.034 Uiso 1 1 calc R . .
C42A C -0.6295(11) 0.8272(6) 0.1314(12) 0.049(4) Uani 1 1 d U . .
H42A H -0.5852 0.8555 0.1228 0.058 Uiso 1 1 calc R . .
C43A C -0.5919(8) 0.7774(4) 0.1738(7) 0.017(2) Uani 1 1 d U . .
H43A H -0.5228 0.7727 0.1943 0.020 Uiso 1 1 calc R . .
C44A C -0.6562(10) 0.7387(5) 0.1836(10) 0.028(3) Uani 1 1 d U . .
H44A H -0.6313 0.7059 0.2106 0.034 Uiso 1 1 calc R . .
N51A N -0.6999(8) 0.5619(4) 0.3075(7) 0.020(2) Uani 1 1 d U . .
C51A C -0.7149(9) 0.5606(5) 0.2169(8) 0.020(3) Uani 1 1 d U . .
H51A H -0.6949 0.5310 0.1847 0.024 Uiso 1 1 calc R . .
C52A C -0.7634(10) 0.6073(5) 0.1728(9) 0.028(3) Uani 1 1 d U . .
H52A H -0.7772 0.6074 0.1095 0.033 Uiso 1 1 calc R . .
C53A C -0.7904(9) 0.6514(5) 0.2173(9) 0.018(2) Uani 1 1 d U . .
C54A C -0.7765(10) 0.6467(5) 0.3067(9) 0.031(3) Uani 1 1 d U . .
H54A H -0.7974 0.6748 0.3416 0.037 Uiso 1 1 calc R . .
C55A C -0.7320(10) 0.6009(6) 0.3486(9) 0.027(3) Uani 1 1 d U . .
H55A H -0.7251 0.5987 0.4117 0.033 Uiso 1 1 calc R . .
C54B C -0.6800(9) 0.3540(5) 0.2299(8) 0.021(3) Uani 1 1 d U . .
H54B H -0.6381 0.3262 0.2149 0.026 Uiso 1 1 calc R . .
C55B C -0.6371(10) 0.4022(5) 0.2693(10) 0.032(4) Uani 1 1 d U . .
H55B H -0.5674 0.4079 0.2748 0.039 Uiso 1 1 calc R . .
N11B N -1.0415(8) 0.0600(4) -0.0451(7) 0.023(3) Uani 1 1 d U . .
C11B C -0.9400(10) 0.0668(6) -0.0249(9) 0.030(3) Uani 1 1 d U . .
H11B H -0.8986 0.0387 -0.0399 0.036 Uiso 1 1 calc R . .
C12B C -0.8966(10) 0.1104(5) 0.0142(9) 0.027(3) Uani 1 1 d U . .
H12B H -0.8263 0.1142 0.0227 0.032 Uiso 1 1 calc R . .
C13B C -0.9572(10) 0.1516(6) 0.0435(9) 0.030(3) Uani 1 1 d U . .
C14B C -1.0587(11) 0.1441(6) 0.0330(9) 0.035(3) Uani 1 1 d U . .
H14B H -1.1007 0.1682 0.0577 0.042 Uiso 1 1 calc R . .
C15B C -1.0939(9) 0.1018(6) -0.0131(8) 0.025(3) Uani 1 1 d U . .
H15B H -1.1644 0.0993 -0.0265 0.031 Uiso 1 1 calc R . .
C21B C -0.9094(9) 0.2003(5) 0.0899(8) 0.019(2) Uani 1 1 d U . .
C22B C -0.9230(9) 0.2532(5) 0.0431(8) 0.019(2) Uani 1 1 d U . .
C23B C -0.8783(8) 0.3019(5) 0.0859(8) 0.019(2) Uani 1 1 d U . .
C24B C -0.8282(10) 0.2959(5) 0.1725(9) 0.025(3) Uani 1 1 d U . .
C25B C -0.8163(9) 0.2504(5) 0.2211(8) 0.021(3) Uani 1 1 d U . .
C26B C -0.8556(10) 0.2021(5) 0.1781(8) 0.024(3) Uani 1 1 d U . .
C31B C -0.9719(10) 0.2557(6) -0.0526(8) 0.026(3) Uani 1 1 d U . .
H31B H -0.9922 0.2233 -0.0836 0.031 Uiso 1 1 calc R . .
C32B C -0.9876(11) 0.3033(6) -0.0953(10) 0.037(3) Uani 1 1 d U . .
H32B H -1.0246 0.3052 -0.1540 0.044 Uiso 1 1 calc R . .
C33B C -0.9462(11) 0.3516(6) -0.0488(11) 0.042(4) Uani 1 1 d U . .
H33B H -0.9567 0.3856 -0.0770 0.050 Uiso 1 1 calc R . .
C34B C -0.8956(9) 0.3483(6) 0.0303(10) 0.034(3) Uani 1 1 d U . .
H34B H -0.8661 0.3808 0.0547 0.041 Uiso 1 1 calc R . .
C41B C -0.8430(10) 0.1508(5) 0.2229(8) 0.027(3) Uani 1 1 d U . .
H41B H -0.8703 0.1189 0.1946 0.033 Uiso 1 1 calc R . .
C42B C -0.7885(9) 0.1497(5) 0.3106(8) 0.024(3) Uani 1 1 d U . .
H42B H -0.7787 0.1170 0.3431 0.028 Uiso 1 1 calc R . .
C43B C -0.7497(10) 0.1976(5) 0.3476(9) 0.028(3) Uani 1 1 d U . .
H43B H -0.7145 0.1971 0.4070 0.033 Uiso 1 1 calc R . .
C44B C -0.7593(11) 0.2451(6) 0.3034(9) 0.035(4) Uani 1 1 d U . .
H44B H -0.7253 0.2757 0.3306 0.042 Uiso 1 1 calc R . .
N51B N -0.6924(8) 0.4385(4) 0.2977(7) 0.020(2) Uani 1 1 d U . .
C51B C -0.7886(10) 0.4328(5) 0.2858(9) 0.023(3) Uani 1 1 d U . .
H51B H -0.8276 0.4597 0.3077 0.028 Uiso 1 1 calc R . .
C52B C -0.8373(10) 0.3873(5) 0.2408(10) 0.030(3) Uani 1 1 d U . .
H52B H -0.9078 0.3855 0.2305 0.035 Uiso 1 1 calc R . .
C53B C -0.7847(8) 0.3471(5) 0.2128(8) 0.013(2) Uani 1 1 d U . .
N1A N -0.4458(6) 0.5086(4) 0.2633(5) 0.028(3) Uani 1 1 d . . .
O2A O -0.3704(7) 0.5196(5) 0.3365(8) 0.090(4) Uani 1 1 d . . .
O3A O -0.4218(14) 0.5263(6) 0.2025(8) 0.140(7) Uani 1 1 d . . .
N1B N -0.8124(19) 0.5142(5) 0.4731(17) 0.198(14) Uani 1 1 d . . .
O3B O -0.8177(7) 0.5177(4) 0.5567(8) 0.068(4) Uani 1 1 d . . .
N100 N -0.3042(16) 0.3511(11) 0.3257(12) 0.128(6) Uani 1 1 d U . .
O101 O -0.3524(16) 0.3936(9) 0.2949(12) 0.182(8) Uani 1 1 d . . .
O102 O -0.3336(16) 0.3055(8) 0.3247(10) 0.194(10) Uani 1 1 d . . .
C101 C -0.2036(8) 0.3637(6) 0.3556(7) 0.083(5) Uani 1 1 d GU . .
C102 C -0.1447(12) 0.3179(3) 0.3693(9) 0.101(6) Uani 1 1 d GU . .
H102 H -0.1739 0.2833 0.3583 0.121 Uiso 1 1 calc R . .
C103 C -0.0430(11) 0.3226(5) 0.3991(9) 0.135(10) Uani 1 1 d GU . .
H103 H -0.0027 0.2912 0.4085 0.162 Uiso 1 1 calc R . .
C104 C -0.0002(9) 0.3731(7) 0.4152(8) 0.119(7) Uani 1 1 d GU . .
H104 H 0.0693 0.3763 0.4356 0.143 Uiso 1 1 calc R . .
C105 C -0.0591(14) 0.4189(4) 0.4015(10) 0.133(8) Uani 1 1 d GU . .
H105 H -0.0299 0.4534 0.4125 0.160 Uiso 1 1 calc R . .
C106 C -0.1608(13) 0.4142(4) 0.3717(9) 0.085(5) Uani 1 1 d GU . .
H106 H -0.2010 0.4455 0.3624 0.102 Uiso 1 1 calc R . .
N200 N 1.3151(8) -0.0372(6) -0.0024(9) 0.064(3) Uani 1 1 d U . .
O201 O 1.3645(8) -0.0569(5) -0.0587(7) 0.097(4) Uani 1 1 d . . .
O202 O 1.2188(8) -0.0403(4) -0.0256(7) 0.077(3) Uani 1 1 d . . .
C201 C 1.3580(7) -0.0136(4) 0.0747(6) 0.061(3) Uani 1 1 d GU . .
C202 C 1.2992(6) 0.0046(3) 0.1349(7) 0.079(4) Uani 1 1 d GU . .
H202 H 1.2289 0.0014 0.1212 0.095 Uiso 1 1 calc R . .
C203 C 1.3433(9) 0.0274(3) 0.2152(7) 0.097(5) Uani 1 1 d GU . .
H203 H 1.3032 0.0399 0.2563 0.116 Uiso 1 1 calc R . .
C204 C 1.4462(9) 0.0320(4) 0.2353(6) 0.093(5) Uani 1 1 d GU . .
H204 H 1.4764 0.0476 0.2902 0.112 Uiso 1 1 calc R . .
C205 C 1.5050(6) 0.0138(3) 0.1751(7) 0.079(4) Uani 1 1 d GU . .
H205 H 1.5753 0.0169 0.1888 0.095 Uiso 1 1 calc R . .
C206 C 1.4609(6) -0.0090(3) 0.0948(7) 0.063(4) Uani 1 1 d GU . .
H206 H 1.5011 -0.0215 0.0536 0.076 Uiso 1 1 calc R . .
O2B O -0.8168(10) 0.4545(5) 0.4683(9) 0.120(4) Uiso 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
_geom_angle_publ_flag
N11B Ni1 N11A 92.0(5) 4 4_565 ?
N11B Ni1 O1B 85.5(4) 4 . ?
N11A Ni1 O1B 90.3(4) 4_565 . ?
N11B Ni1 N51A 176.8(5) 4 . ?
N11A Ni1 N51A 88.5(2) 4_565 . ?
O1B Ni1 N51A 91.4(4) . . ?
N11B Ni1 N51B 86.9(2) 4 . ?
N11A Ni1 N51B 173.7(4) 4_565 . ?
O1B Ni1 N51B 95.8(4) . . ?
N51A Ni1 N51B 92.9(4) . . ?
N11B Ni1 O1A 98.5(4) 4 . ?
N11A Ni1 O1A 90.1(4) 4_565 . ?
O1B Ni1 O1A 176.0(4) . . ?
N51A Ni1 O1A 84.6(4) . . ?
N51B Ni1 O1A 83.9(4) . . ?
N1A O1A Ni1 144.8(8) . . ?
N1B O1B Ni1 134.8(12) . . ?
C15A N11A C11A 113.3(11) . . ?
C15A N11A Ni1 128.3(9) . 4_464 ?
C11A N11A Ni1 117.5(8) . 4_464 ?
C12A C11A N11A 122.3(12) . . ?
C11A C12A C13A 117.9(12) . . ?
C12A C13A C14A 120.1(12) . . ?
C12A C13A C21A 118.7(12) . . ?
C14A C13A C21A 121.1(13) . . ?
C15A C14A C13A 113.0(13) . . ?
N11A C15A C14A 133.2(13) . . ?
C22A C21A C26A 116.9(12) . . ?
C22A C21A C13A 121.4(12) . . ?
C26A C21A C13A 121.5(12) . . ?
C21A C22A C31A 122.6(13) . . ?
C21A C22A C23A 122.4(13) . . ?
C31A C22A C23A 115.0(13) . . ?
C24A C23A C34A 123.0(12) . . ?
C24A C23A C22A 116.1(12) . . ?
C34A C23A C22A 120.8(12) . . ?
C23A C24A C25A 125.3(12) . . ?
C23A C24A C53A 118.7(12) . . ?
C25A C24A C53A 116.0(11) . . ?
C26A C25A C44A 121.1(12) . . ?
C26A C25A C24A 115.3(12) . . ?
C44A C25A C24A 123.6(11) . . ?
C25A C26A C21A 123.9(13) . . ?
C25A C26A C41A 115.5(12) . . ?
C21A C26A C41A 120.3(11) . . ?
C32A C31A C22A 120.3(13) . . ?
C31A C32A C33A 123.4(14) . . ?
C34A C33A C32A 120.9(14) . . ?
C33A C34A C23A 119.4(14) . . ?
C42A C41A C26A 122.7(12) . . ?
C41A C42A C43A 118.9(13) . . ?
C44A C43A C42A 118.6(12) . . ?
C43A C44A C25A 123.0(13) . . ?
C55A N51A C51A 120.7(11) . . ?
C55A N51A Ni1 119.7(9) . . ?
C51A N51A Ni1 119.5(8) . . ?
N51A C51A C52A 115.7(11) . . ?
C53A C52A C51A 123.6(13) . . ?
C54A C53A C52A 115.1(12) . . ?
C54A C53A C24A 123.0(12) . . ?
C52A C53A C24A 121.9(12) . . ?
C53A C54A C55A 120.7(12) . . ?
N51A C55A C54A 123.9(13) . . ?
C55B C54B C53B 120.7(12) . . ?
N51B C55B C54B 120.4(13) . . ?
C11B N11B C15B 112.7(11) . . ?
C11B N11B Ni1 127.1(9) . 4_454 ?
C15B N11B Ni1 120.2(8) . 4_454 ?
C12B C11B N11B 123.8(13) . . ?
C11B C12B C13B 119.1(13) . . ?
C14B C13B C12B 119.1(13) . . ?
C14B C13B C21B 121.0(13) . . ?
C12B C13B C21B 119.9(12) . . ?
C15B C14B C13B 116.3(14) . . ?
C14B C15B N11B 128.5(13) . . ?
C26B C21B C22B 115.3(11) . . ?
C26B C21B C13B 125.9(11) . . ?
C22B C21B C13B 118.6(11) . . ?
C23B C22B C21B 120.6(12) . . ?
C23B C22B C31B 119.0(12) . . ?
C21B C22B C31B 120.0(11) . . ?
C24B C23B C34B 131.0(12) . . ?
C24B C23B C22B 115.9(12) . . ?
C34B C23B C22B 113.1(12) . . ?
C25B C24B C23B 127.4(12) . . ?
C25B C24B C53B 119.1(12) . . ?
C23B C24B C53B 113.5(11) . . ?
C24B C25B C44B 125.7(13) . . ?
C24B C25B C26B 116.9(12) . . ?
C44B C25B C26B 116.8(13) . . ?
C21B C26B C25B 123.7(12) . . ?
C21B C26B C41B 115.0(11) . . ?
C25B C26B C41B 121.3(12) . . ?
C32B C31B C22B 120.9(14) . . ?
C31B C32B C33B 118.1(14) . . ?
C34B C33B C32B 120.4(15) . . ?
C33B C34B C23B 128.0(14) . . ?
C42B C41B C26B 117.8(11) . . ?
C43B C42B C41B 118.2(11) . . ?
C44B C43B C42B 123.3(13) . . ?
C25B C44B C43B 122.3(13) . . ?
C51B N51B C55B 120.4(12) . . ?
C51B N51B Ni1 122.5(9) . . ?
C55B N51B Ni1 116.5(9) . . ?
N51B C51B C52B 122.1(12) . . ?
C53B C52B C51B 120.9(12) . . ?
C52B C53B C54B 115.2(11) . . ?
C52B C53B C24B 124.7(12) . . ?
C54B C53B C24B 119.9(11) . . ?
O3A N1A O1A 126.8(14) . . ?
O3A N1A O2A 107.6(12) . . ?
O1A N1A O2A 117.3(10) . . ?
O3B N1B O1B 103(2) . . ?
O3B N1B O2B 96.1(14) . . ?
O1B N1B O2B 77.2(11) . . ?
O102 N100 O101 128(3) . . ?
O102 N100 C101 121(3) . . ?
O101 N100 C101 110(2) . . ?
C102 C101 C106 120.0 . . ?
C102 C101 N100 112.0(16) . . ?
C106 C101 N100 128.0(16) . . ?
C101 C102 C103 120.0 . . ?
C104 C103 C102 120.0 . . ?
C103 C104 C105 120.0 . . ?
C106 C105 C104 120.0 . . ?
C105 C106 C101 120.0 . . ?
O201 N200 O202 114.7(13) . . ?
O201 N200 C201 123.3(11) . . ?
O202 N200 C201 121.9(12) . . ?
N200 C201 C202 120.0(9) . . ?
N200 C201 C206 120.0(9) . . ?
C202 C201 C206 120.0 . . ?
C203 C202 C201 120.0 . . ?
C204 C203 C202 120.0 . . ?
C205 C204 C203 120.0 . . ?
C204 C205 C206 120.0 . . ?
C205 C206 C201 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N11B 2.054(10) 4 ?
Ni1 N11A 2.066(10) 4_565 ?
Ni1 O1B 2.077(12) . ?
Ni1 N51A 2.103(10) . ?
Ni1 N51B 2.139(10) . ?
Ni1 O1A 2.152(11) . ?
O1A N1A 1.151(14) . ?
O1B N1B 1.42(2) . ?
N11A C15A 1.282(16) . ?
N11A C11A 1.433(15) . ?
N11A Ni1 2.066(10) 4_464 ?
C11A C12A 1.385(15) . ?
C12A C13A 1.420(18) . ?
C13A C14A 1.444(19) . ?
C13A C21A 1.459(17) . ?
C14A C15A 1.346(18) . ?
C21A C22A 1.363(18) . ?
C21A C26A 1.450(18) . ?
C22A C31A 1.400(18) . ?
C22A C23A 1.484(18) . ?
C23A C24A 1.345(17) . ?
C23A C34A 1.421(18) . ?
C24A C25A 1.444(18) . ?
C24A C53A 1.553(16) . ?
C25A C26A 1.379(17) . ?
C25A C44A 1.455(18) . ?
C26A C41A 1.467(17) . ?
C31A C32A 1.364(18) . ?
C32A C33A 1.373(17) . ?
C33A C34A 1.318(17) . ?
C41A C42A 1.396(17) . ?
C42A C43A 1.450(15) . ?
C43A C44A 1.328(16) . ?
N51A C55A 1.272(16) . ?
N51A C51A 1.359(15) . ?
C51A C52A 1.444(15) . ?
C52A C53A 1.373(17) . ?
C53A C54A 1.348(17) . ?
C54A C55A 1.395(17) . ?
C54B C55B 1.423(16) . ?
C54B C53B 1.418(15) . ?
C55B N51B 1.295(16) . ?
N11B C11B 1.378(16) . ?
N11B C15B 1.394(16) . ?
N11B Ni1 2.054(10) 4_454 ?
C11B C12B 1.328(17) . ?
C12B C13B 1.434(19) . ?
C13B C14B 1.379(18) . ?
C13B C21B 1.496(17) . ?
C14B C15B 1.310(18) . ?
C21B C26B 1.418(16) . ?
C21B C22B 1.492(18) . ?
C22B C23B 1.460(16) . ?
C22B C31B 1.499(17) . ?
C23B C24B 1.388(17) . ?
C23B C34B 1.427(17) . ?
C24B C25B 1.348(18) . ?
C24B C53B 1.491(15) . ?
C25B C44B 1.365(17) . ?
C25B C26B 1.430(16) . ?
C26B C41B 1.444(16) . ?
C31B C32B 1.350(18) . ?
C32B C33B 1.46(2) . ?
C33B C34B 1.286(19) . ?
C41B C42B 1.414(15) . ?
C42B C43B 1.384(17) . ?
C43B C44B 1.355(18) . ?
N51B C51B 1.302(16) . ?
C51B C52B 1.427(16) . ?
C52B C53B 1.341(16) . ?
N1A O3A 1.121(14) . ?
N1A O2A 1.410(12) . ?
N1B O3B 1.29(2) . ?
N1B O2B 1.487(17) . ?
N100 O102 1.20(2) . ?
N100 O101 1.29(2) . ?
N100 C101 1.41(2) . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
N200 O201 1.271(15) . ?
N200 O202 1.305(13) . ?
N200 C201 1.355(15) . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C202 C203 1.3900 . ?
C203 C204 1.3900 . ?
C204 C205 1.3900 . ?
C205 C206 1.3900 . ?
