#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:59:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180525 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/94/7219438.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_7219438
loop_
_publ_author_name
'Jiang, Xiang'
'Tao, Bo'
'Yu, Li Xiao'
'Wang, Hong Yun'
'Xia, Hua'
_publ_section_title
;
 Syntheses, crystal structures and properties of three cyano-bridged
 one-dimensional coordination polymers based on macrocyclic metallic
 tectons
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA16545D
_journal_year                    2015
_chemical_formula_moiety         'C16 H26 N10 Ni2'
_chemical_formula_sum            'C16 H32 N10 Ni2 O3'
_chemical_formula_weight         529.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-29 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            36
_cell_length_a                   28.9962(9)
_cell_length_b                   28.9962(9)
_cell_length_c                   32.8782(16)
_cell_measurement_reflns_used    4456
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.58
_cell_measurement_theta_min      3.28
_cell_volume                     23939.8(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            34812
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    1.449
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10008
_exptl_crystal_preparation       'Magnetic properties, Gas adsorption'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5370
_refine_ls_number_restraints     896
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0761P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                3373
_reflns_number_total             5370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra16545d1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7219438
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'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+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'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+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-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-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-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+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
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
Ni2 Ni 0.3375(3) 0.1633(3) 0.0388(2) 0.041(2) Uani 0.49(3) 1 d P A 1
N5A N 0.4496(7) 0.2569(8) 0.0072(5) 0.042(3) Uani 0.49(3) 1 d PDU A 1
C5A C 0.4527(10) 0.2134(9) 0.0259(6) 0.046(4) Uani 0.49(3) 1 d PDU A 1
H5AA H 0.4892 0.2253 0.0356 0.056 Uiso 0.49(3) 1 calc PR A 1
H5AB H 0.4422 0.1838 0.0064 0.056 Uiso 0.49(3) 1 calc PR A 1
N6A N 0.4154(8) 0.1968(7) 0.0599(6) 0.031(3) Uani 0.49(3) 1 d PDU A 1
C6A C 0.4364(8) 0.2492(7) 0.0792(5) 0.032(3) Uani 0.49(3) 1 d PDU A 1
H6AA H 0.4693 0.2589 0.0947 0.039 Uiso 0.49(3) 1 calc PR A 1
H6AB H 0.4098 0.2497 0.0978 0.039 Uiso 0.49(3) 1 calc PR A 1
C7A C 0.4480(10) 0.2873(7) 0.0433(6) 0.049(4) Uani 0.49(3) 1 d PDU A 1
H7AA H 0.4196 0.2965 0.0404 0.059 Uiso 0.49(3) 1 calc PR A 1
H7AB H 0.4826 0.3205 0.0471 0.059 Uiso 0.49(3) 1 calc PR A 1
C8A C 0.4073(7) 0.2435(11) -0.0225(5) 0.039(3) Uani 0.49(3) 1 d PDU A 1
H8AA H 0.4166 0.2756 -0.0389 0.047 Uiso 0.49(3) 1 calc PR A 1
H8AB H 0.4061 0.2161 -0.0411 0.047 Uiso 0.49(3) 1 calc PR A 1
N7A N 0.3545(7) 0.2238(14) -0.0057(6) 0.031(4) Uani 0.49(3) 1 d PDU A 1
H7AC H 0.3527 0.2518 0.0065 0.037 Uiso 0.49(3) 1 calc PR A 1
C9A C 0.3098(7) 0.1971(10) -0.0365(6) 0.044(4) Uani 0.49(3) 1 d PDU A 1
H9AA H 0.3145 0.1714 -0.0532 0.052 Uiso 0.49(3) 1 calc PR A 1
H9AB H 0.3092 0.2240 -0.0548 0.052 Uiso 0.49(3) 1 calc PR A 1
C10A C 0.4150(7) 0.1550(7) 0.0857(6) 0.038(3) Uani 0.49(3) 1 d PDU A 1
H10A H 0.4473 0.1706 0.1030 0.045 Uiso 0.49(3) 1 calc PR A 1
H10B H 0.4153 0.1272 0.0683 0.045 Uiso 0.49(3) 1 calc PR A 1
N5B N 0.2266(7) 0.0710(8) 0.0747(6) 0.039(3) Uani 0.49(3) 1 d PDU A 1
C5B C 0.2680(8) 0.0987(10) 0.1048(6) 0.037(3) Uani 0.49(3) 1 d PDU A 1
H5BA H 0.2603 0.0770 0.1297 0.045 Uiso 0.49(3) 1 calc PR A 1
H5BB H 0.2709 0.1332 0.1120 0.045 Uiso 0.49(3) 1 calc PR A 1
N6B N 0.3171(7) 0.1070(8) 0.0856(7) 0.038(3) Uani 0.49(3) 1 d PDU A 1
C6B C 0.2988(8) 0.0518(9) 0.0721(9) 0.045(4) Uani 0.49(3) 1 d PDU A 1
H6BA H 0.2990 0.0295 0.0948 0.054 Uiso 0.49(3) 1 calc PR A 1
H6BB H 0.3212 0.0510 0.0497 0.054 Uiso 0.49(3) 1 calc PR A 1
C7B C 0.2421(9) 0.0332(8) 0.0576(8) 0.050(4) Uani 0.49(3) 1 d PDU A 1
H7BA H 0.2408 0.0334 0.0275 0.060 Uiso 0.49(3) 1 calc PR A 1
H7BB H 0.2175 -0.0034 0.0673 0.060 Uiso 0.49(3) 1 calc PR A 1
C8B C 0.2171(8) 0.1028(9) 0.0452(7) 0.043(4) Uani 0.49(3) 1 d PDU A 1
H8BA H 0.2130 0.1304 0.0598 0.052 Uiso 0.49(3) 1 calc PR A 1
H8BB H 0.1833 0.0796 0.0307 0.052 Uiso 0.49(3) 1 calc PR A 1
N7B N 0.2605(10) 0.1289(11) 0.0153(8) 0.030(3) Uani 0.49(3) 1 d PDU A 1
H7BC H 0.2571 0.1018 -0.0018 0.036 Uiso 0.49(3) 1 calc PR A 1
C9B C 0.2568(7) 0.1678(8) -0.0114(7) 0.026(3) Uani 0.49(3) 1 d PDU A 1
H9BA H 0.2521 0.1937 0.0051 0.031 Uiso 0.49(3) 1 calc PR A 1
H9BB H 0.2259 0.1493 -0.0300 0.031 Uiso 0.49(3) 1 calc PR A 1
C10B C 0.3649(8) 0.1302(9) 0.1125(6) 0.046(4) Uani 0.49(3) 1 d PDU A 1
H10C H 0.3643 0.1020 0.1299 0.055 Uiso 0.49(3) 1 calc PR A 1
H10D H 0.3650 0.1577 0.1303 0.055 Uiso 0.49(3) 1 calc PR A 1
Ni2' Ni 0.3404(3) 0.1654(3) 0.03877(19) 0.0284(16) Uani 0.51(3) 1 d P A 2
N5C N 0.4529(6) 0.2605(7) -0.0023(5) 0.031(3) Uani 0.51(3) 1 d PDU A 2
C5C C 0.4554(8) 0.2166(7) 0.0160(5) 0.028(3) Uani 0.51(3) 1 d PDU A 2
H5CA H 0.4926 0.2273 0.0233 0.034 Uiso 0.51(3) 1 calc PR A 2
H5CB H 0.4415 0.1859 -0.0028 0.034 Uiso 0.51(3) 1 calc PR A 2
N6C N 0.4219(8) 0.2032(7) 0.0527(6) 0.034(3) Uani 0.51(3) 1 d PDU A 2
C6C C 0.4449(9) 0.2573(7) 0.0699(5) 0.044(4) Uani 0.51(3) 1 d PDU A 2
H6CA H 0.4778 0.2668 0.0854 0.053 Uiso 0.51(3) 1 calc PR A 2
H6CB H 0.4192 0.2597 0.0883 0.053 Uiso 0.51(3) 1 calc PR A 2
C7C C 0.4572(8) 0.2940(7) 0.0336(6) 0.039(3) Uani 0.51(3) 1 d PDU A 2
H7CA H 0.4313 0.3066 0.0317 0.046 Uiso 0.51(3) 1 calc PR A 2
H7CB H 0.4935 0.3252 0.0357 0.046 Uiso 0.51(3) 1 calc PR A 2
C8C C 0.4050(7) 0.2460(11) -0.0274(5) 0.044(4) Uani 0.51(3) 1 d PDU A 2
H8CA H 0.4029 0.2221 -0.0497 0.053 Uiso 0.51(3) 1 calc PR A 2
H8CB H 0.4082 0.2786 -0.0398 0.053 Uiso 0.51(3) 1 calc PR A 2
N7C N 0.3553(7) 0.2190(13) -0.0029(6) 0.034(4) Uani 0.51(3) 1 d PDU A 2
H7CC H 0.3541 0.2464 0.0108 0.041 Uiso 0.51(3) 1 calc PR A 2
C9C C 0.3063(6) 0.1946(9) -0.0296(6) 0.028(3) Uani 0.51(3) 1 d PDU A 2
H9CA H 0.3084 0.1702 -0.0496 0.033 Uiso 0.51(3) 1 calc PR A 2
H9CB H 0.3039 0.2229 -0.0447 0.033 Uiso 0.51(3) 1 calc PR A 2
C10C C 0.4267(8) 0.1649(8) 0.0795(6) 0.046(4) Uani 0.51(3) 1 d PDU A 2
H10E H 0.4606 0.1833 0.0948 0.055 Uiso 0.51(3) 1 calc PR A 2
H10F H 0.4267 0.1364 0.0630 0.055 Uiso 0.51(3) 1 calc PR A 2
N5D N 0.2361(7) 0.0677(7) 0.0815(6) 0.037(3) Uani 0.51(3) 1 d PDU A 2
C5D C 0.2807(8) 0.1006(10) 0.1084(6) 0.043(4) Uani 0.51(3) 1 d PDU A 2
H5DA H 0.2787 0.0810 0.1336 0.051 Uiso 0.51(3) 1 calc PR A 2
H5DB H 0.2806 0.1336 0.1158 0.051 Uiso 0.51(3) 1 calc PR A 2
N6D N 0.3289(7) 0.1132(8) 0.0852(7) 0.040(3) Uani 0.51(3) 1 d PDU A 2
C6D C 0.3143(8) 0.0581(8) 0.0733(9) 0.043(3) Uani 0.51(3) 1 d PDU A 2
H6DA H 0.3197 0.0389 0.0961 0.052 Uiso 0.51(3) 1 calc PR A 2
H6DB H 0.3353 0.0581 0.0495 0.052 Uiso 0.51(3) 1 calc PR A 2
C7D C 0.2553(8) 0.0336(7) 0.0627(7) 0.044(4) Uani 0.51(3) 1 d PDU A 2
H7DA H 0.2506 0.0324 0.0328 0.053 Uiso 0.51(3) 1 calc PR A 2
H7DB H 0.2349 -0.0031 0.0734 0.053 Uiso 0.51(3) 1 calc PR A 2
C8D C 0.2211(8) 0.0964(9) 0.0526(6) 0.031(3) Uani 0.51(3) 1 d PDU A 2
H8DA H 0.2150 0.1226 0.0674 0.038 Uiso 0.51(3) 1 calc PR A 2
H8DB H 0.1875 0.0709 0.0389 0.038 Uiso 0.51(3) 1 calc PR A 2
N7D N 0.2633(11) 0.1244(11) 0.0217(8) 0.036(4) Uani 0.51(3) 1 d PDU A 2
H7DC H 0.2604 0.0985 0.0035 0.043 Uiso 0.51(3) 1 calc PR A 2
C9D C 0.2567(7) 0.1637(9) -0.0025(7) 0.039(4) Uani 0.51(3) 1 d PDU A 2
H9DA H 0.2527 0.1886 0.0158 0.046 Uiso 0.51(3) 1 calc PR A 2
H9DB H 0.2244 0.1452 -0.0197 0.046 Uiso 0.51(3) 1 calc PR A 2
C10D C 0.3794(7) 0.1406(8) 0.1094(5) 0.040(3) Uani 0.51(3) 1 d PDU A 2
H10G H 0.3820 0.1147 0.1275 0.048 Uiso 0.51(3) 1 calc PR A 2
H10H H 0.3798 0.1689 0.1264 0.048 Uiso 0.51(3) 1 calc PR A 2
C1 C 0.23862(16) 0.30409(16) 0.13986(12) 0.0331(9) Uani 1 1 d . A .
C2 C 0.30457(16) 0.23907(15) 0.08799(10) 0.0289(9) Uani 1 1 d . A .
C3 C 0.33296(17) 0.31463(16) 0.14442(12) 0.0312(9) Uani 1 1 d . A .
C4 C 0.21555(19) 0.24124(18) 0.07546(12) 0.0418(11) Uani 1 1 d . A .
N1 N 0.21468(14) 0.31520(15) 0.16200(10) 0.0410(9) Uani 1 1 d . . .
N2 N 0.32177(14) 0.21372(13) 0.07548(10) 0.0363(8) Uani 1 1 d . . .
N3 N 0.36842(15) 0.33885(15) 0.16537(11) 0.0467(10) Uani 1 1 d . . .
N4 N 0.17961(18) 0.22008(18) 0.05399(12) 0.0620(12) Uani 1 1 d . . .
Ni1 Ni 0.27404(2) 0.27647(2) 0.110496(14) 0.02911(17) 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'
Ni Ni 0.3393 1.1124 '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'
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
N6A Ni2 N7B 177.5(10) . .
N6A Ni2 N1 91.0(6) . 28
N7B Ni2 N1 86.7(9) . 28
N6A Ni2 N6B 86.4(7) . .
N7B Ni2 N6B 94.7(8) . .
N1 Ni2 N6B 94.9(6) 28 .
N6A Ni2 N2 92.6(6) . .
N7B Ni2 N2 89.6(8) . .
N1 Ni2 N2 171.9(4) 28 .
N6B Ni2 N2 92.5(6) . .
N6A Ni2 N7A 95.4(7) . .
N7B Ni2 N7A 83.7(7) . .
N1 Ni2 N7A 90.3(9) 28 .
N6B Ni2 N7A 174.5(11) . .
N2 Ni2 N7A 82.2(9) . .
C5A N5A C8A 117.4(10) . .
C5A N5A C7A 102.2(9) . .
C8A N5A C7A 114.8(10) . .
N5A C5A N6A 104.7(10) . .
N5A C5A H5AA 110.8 . .
N6A C5A H5AA 110.8 . .
N5A C5A H5AB 110.8 . .
N6A C5A H5AB 110.8 . .
H5AA C5A H5AB 108.9 . .
C5A N6A C6A 97.8(10) . .
C5A N6A C10A 114.2(11) . .
C6A N6A C10A 115.5(10) . .
C5A N6A Ni2 110.5(13) . .
C6A N6A Ni2 114.8(13) . .
C10A N6A Ni2 104.4(10) . .
N6A C6A C7A 104.0(9) . .
N6A C6A H6AA 111.0 . .
C7A C6A H6AA 111.0 . .
N6A C6A H6AB 111.0 . .
C7A C6A H6AB 111.0 . .
H6AA C6A H6AB 109.0 . .
N5A C7A C6A 104.3(9) . .
N5A C7A H7AA 110.9 . .
C6A C7A H7AA 110.9 . .
N5A C7A H7AB 110.9 . .
C6A C7A H7AB 110.9 . .
H7AA C7A H7AB 108.9 . .
N7A C8A N5A 115.7(11) . .
N7A C8A H8AA 108.3 . .
N5A C8A H8AA 108.4 . .
N7A C8A H8AB 108.4 . .
N5A C8A H8AB 108.4 . .
H8AA C8A H8AB 107.4 . .
C8A N7A C9A 114.4(13) . .
C8A N7A Ni2 110(2) . .
C9A N7A Ni2 104.5(16) . .
C8A N7A H7AC 109.2 . .
C9A N7A H7AC 109.2 . .
Ni2 N7A H7AC 109.2 . .
N7A C9A C9B 106.4(11) . .
N7A C9A H9AA 110.4 . .
C9B C9A H9AA 110.4 . .
N7A C9A H9AB 110.4 . .
C9B C9A H9AB 110.4 . .
H9AA C9A H9AB 108.6 . .
N6A C10A C10B 109.3(10) . .
N6A C10A H10A 109.8 . .
C10B C10A H10A 109.8 . .
N6A C10A H10B 109.8 . .
C10B C10A H10B 109.8 . .
H10A C10A H10B 108.3 . .
C5B N5B C8B 118.0(10) . .
C5B N5B C7B 101.2(9) . .
C8B N5B C7B 116.0(10) . .
N5B C5B N6B 105.4(10) . .
N5B C5B H5BA 110.7 . .
N6B C5B H5BA 110.6 . .
N5B C5B H5BB 110.7 . .
N6B C5B H5BB 110.7 . .
H5BA C5B H5BB 108.8 . .
C5B N6B C6B 99.0(10) . .
C5B N6B C10B 115.4(11) . .
C6B N6B C10B 114.5(11) . .
C5B N6B Ni2 108.5(14) . .
C6B N6B Ni2 115.4(14) . .
C10B N6B Ni2 104.4(10) . .
N6B C6B C7B 102.4(10) . .
N6B C6B H6BA 111.3 . .
C7B C6B H6BA 111.3 . .
N6B C6B H6BB 111.3 . .
C7B C6B H6BB 111.3 . .
H6BA C6B H6BB 109.2 . .
N5B C7B C6B 106.9(9) . .
N5B C7B H7BA 110.3 . .
C6B C7B H7BA 110.3 . .
N5B C7B H7BB 110.3 . .
C6B C7B H7BB 110.3 . .
H7BA C7B H7BB 108.6 . .
N5B C8B N7B 112.6(11) . .
N5B C8B H8BA 109.1 . .
N7B C8B H8BA 109.1 . .
N5B C8B H8BB 109.1 . .
N7B C8B H8BB 109.1 . .
H8BA C8B H8BB 107.8 . .
C9B N7B C8B 114.7(13) . .
C9B N7B Ni2 109.0(14) . .
C8B N7B Ni2 115.7(14) . .
C9B N7B H7BC 105.5 . .
C8B N7B H7BC 105.5 . .
Ni2 N7B H7BC 105.5 . .
N7B C9B C9A 107.5(10) . .
N7B C9B H9BA 110.2 . .
C9A C9B H9BA 110.2 . .
N7B C9B H9BB 110.2 . .
C9A C9B H9BB 110.2 . .
H9BA C9B H9BB 108.5 . .
N6B C10B C10A 108.6(10) . .
N6B C10B H10C 110.0 . .
C10A C10B H10C 110.0 . .
N6B C10B H10D 110.0 . .
C10A C10B H10D 110.0 . .
H10C C10B H10D 108.4 . .
N7C Ni2' N7D 90.7(7) . .
N7C Ni2' N6D 175.8(10) . .
N7D Ni2' N6D 92.8(7) . .
N7C Ni2' N6C 89.7(8) . .
N7D Ni2' N6C 174.4(10) . .
N6D Ni2' N6C 87.1(7) . .
N7C Ni2' N1 89.6(9) . 28
N7D Ni2' N1 85.0(9) . 28
N6D Ni2' N1 92.9(6) . 28
N6C Ni2' N1 89.4(6) . 28
N7C Ni2' N2 84.3(9) . .
N7D Ni2' N2 88.5(9) . .
N6D Ni2' N2 93.6(7) . .
N6C Ni2' N2 97.1(6) . .
N1 Ni2' N2 171.0(4) 28 .
C5C N5C C8C 115.8(9) . .
C5C N5C C7C 102.5(8) . .
C8C N5C C7C 112.9(9) . .
N5C C5C N6C 104.9(9) . .
N5C C5C H5CA 110.8 . .
N6C C5C H5CA 110.8 . .
N5C C5C H5CB 110.8 . .
N6C C5C H5CB 110.8 . .
H5CA C5C H5CB 108.8 . .
C5C N6C C6C 98.3(9) . .
C5C N6C C10C 113.0(11) . .
C6C N6C C10C 114.0(11) . .
C5C N6C Ni2' 112.4(12) . .
C6C N6C Ni2' 115.5(13) . .
C10C N6C Ni2' 104.0(10) . .
N6C C6C C7C 105.5(8) . .
N6C C6C H6CA 110.6 . .
C7C C6C H6CA 110.6 . .
N6C C6C H6CB 110.6 . .
C7C C6C H6CB 110.6 . .
H6CA C6C H6CB 108.8 . .
N5C C7C C6C 104.7(8) . .
N5C C7C H7CA 110.8 . .
C6C C7C H7CA 110.8 . .
N5C C7C H7CB 110.8 . .
C6C C7C H7CB 110.8 . .
H7CA C7C H7CB 108.9 . .
N5C C8C N7C 111.7(11) . .
N5C C8C H8CA 109.3 . .
N7C C8C H8CA 109.3 . .
N5C C8C H8CB 109.3 . .
N7C C8C H8CB 109.3 . .
H8CA C8C H8CB 107.9 . .
C8C N7C C9C 111.6(12) . .
C8C N7C Ni2' 124.8(19) . .
C9C N7C Ni2' 104.7(14) . .
C8C N7C H7CC 104.7 . .
C9C N7C H7CC 104.7 . .
Ni2' N7C H7CC 104.7 . .
N7C C9C C9D 108.8(9) . .
N7C C9C H9CA 109.9 . .
C9D C9C H9CA 109.9 . .
N7C C9C H9CB 109.9 . .
C9D C9C H9CB 109.9 . .
H9CA C9C H9CB 108.3 . .
N6C C10C C10D 109.2(10) . .
N6C C10C H10E 109.8 . .
C10D C10C H10E 109.8 . .
N6C C10C H10F 109.8 . .
C10D C10C H10F 109.8 . .
H10E C10C H10F 108.3 . .
C5D N5D C8D 116.0(10) . .
C5D N5D C7D 100.6(9) . .
C8D N5D C7D 115.0(9) . .
N5D C5D N6D 105.6(10) . .
N5D C5D H5DA 110.6 . .
N6D C5D H5DA 110.6 . .
N5D C5D H5DB 110.6 . .
N6D C5D H5DB 110.6 . .
H5DA C5D H5DB 108.7 . .
C5D N6D C6D 98.5(10) . .
C5D N6D C10D 114.5(11) . .
C6D N6D C10D 112.7(11) . .
C5D N6D Ni2' 110.6(14) . .
C6D N6D Ni2' 116.7(14) . .
C10D N6D Ni2' 104.3(10) . .
N6D C6D C7D 102.1(9) . .
N6D C6D H6DA 111.4 . .
C7D C6D H6DA 111.4 . .
N6D C6D H6DB 111.4 . .
C7D C6D H6DB 111.4 . .
H6DA C6D H6DB 109.2 . .
N5D C7D C6D 107.5(9) . .
N5D C7D H7DA 110.2 . .
C6D C7D H7DA 110.2 . .
N5D C7D H7DB 110.2 . .
C6D C7D H7DB 110.2 . .
H7DA C7D H7DB 108.5 . .
N5D C8D N7D 111.0(10) . .
N5D C8D H8DA 109.4 . .
N7D C8D H8DA 109.4 . .
N5D C8D H8DB 109.4 . .
N7D C8D H8DB 109.4 . .
H8DA C8D H8DB 108.0 . .
C9D N7D C8D 113.7(13) . .
C9D N7D Ni2' 103.2(14) . .
C8D N7D Ni2' 120.0(15) . .
C9D N7D H7DC 106.3 . .
C8D N7D H7DC 106.3 . .
Ni2' N7D H7DC 106.3 . .
N7D C9D C9C 108.5(11) . .
N7D C9D H9DA 110.0 . .
C9C C9D H9DA 110.0 . .
N7D C9D H9DB 110.0 . .
C9C C9D H9DB 110.0 . .
H9DA C9D H9DB 108.4 . .
N6D C10D C10C 108.4(9) . .
N6D C10D H10G 110.0 . .
C10C C10D H10G 110.0 . .
N6D C10D H10H 110.0 . .
C10C C10D H10H 110.0 . .
H10G C10D H10H 108.4 . .
N1 C1 Ni1 170.0(4) . .
N2 C2 Ni1 176.3(4) . .
N3 C3 Ni1 178.1(4) . .
N4 C4 Ni1 179.3(4) . .
C1 N1 Ni2 174.6(4) . 34
C1 N1 Ni2' 173.0(4) . 34
Ni2 N1 Ni2' 2.0(5) 34 34
C2 N2 Ni2 163.3(4) . .
C2 N2 Ni2' 164.4(4) . .
Ni2 N2 Ni2' 2.0(5) . .
C1 Ni1 C2 169.72(17) . .
C1 Ni1 C3 88.48(17) . .
C2 Ni1 C3 91.25(16) . .
C1 Ni1 C4 90.56(18) . .
C2 Ni1 C4 90.14(18) . .
C3 Ni1 C4 177.33(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni2 N6A 2.08(2) .
Ni2 N7B 2.09(3) .
Ni2 N1 2.098(7) 28
Ni2 N6B 2.10(2) .
Ni2 N2 2.115(7) .
Ni2 N7A 2.14(3) .
N5A C5A 1.446(11) .
N5A C8A 1.460(12) .
N5A C7A 1.494(11) .
C5A N6A 1.460(11) .
C5A H5AA 0.9900 .
C5A H5AB 0.9900 .
N6A C6A 1.468(10) .
N6A C10A 1.475(12) .
C6A C7A 1.533(11) .
C6A H6AA 0.9900 .
C6A H6AB 0.9900 .
C7A H7AA 0.9900 .
C7A H7AB 0.9900 .
C8A N7A 1.449(14) .
C8A H8AA 0.9900 .
C8A H8AB 0.9900 .
N7A C9A 1.515(14) .
N7A H7AC 0.9300 .
C9A C9B 1.567(13) .
C9A H9AA 0.9900 .
C9A H9AB 0.9900 .
C10A C10B 1.537(13) .
C10A H10A 0.9900 .
C10A H10B 0.9900 .
N5B C5B 1.449(10) .
N5B C8B 1.456(11) .
N5B C7B 1.486(11) .
C5B N6B 1.463(10) .
C5B H5BA 0.9900 .
C5B H5BB 0.9900 .
N6B C6B 1.483(10) .
N6B C10B 1.490(13) .
C6B C7B 1.528(12) .
C6B H6BA 0.9900 .
C6B H6BB 0.9900 .
C7B H7BA 0.9900 .
C7B H7BB 0.9900 .
C8B N7B 1.475(14) .
C8B H8BA 0.9900 .
C8B H8BB 0.9900 .
N7B C9B 1.475(13) .
N7B H7BC 0.9300 .
C9B H9BA 0.9900 .
C9B H9BB 0.9900 .
C10B H10C 0.9900 .
C10B H10D 0.9900 .
Ni2' N7C 1.95(3) .
Ni2' N7D 2.02(3) .
Ni2' N6D 2.06(3) .
Ni2' N6C 2.10(2) .
Ni2' N1 2.100(6) 28
Ni2' N2 2.115(6) .
N5C C5C 1.444(10) .
N5C C8C 1.484(11) .
N5C C7C 1.493(10) .
C5C N6C 1.474(10) .
C5C H5CA 0.9900 .
C5C H5CB 0.9900 .
N6C C6C 1.477(10) .
N6C C10C 1.477(13) .
C6C C7C 1.517(11) .
C6C H6CA 0.9900 .
C6C H6CB 0.9900 .
C7C H7CA 0.9900 .
C7C H7CB 0.9900 .
C8C N7C 1.486(15) .
C8C H8CA 0.9900 .
C8C H8CB 0.9900 .
N7C C9C 1.513(13) .
N7C H7CC 0.9300 .
C9C C9D 1.540(12) .
C9C H9CA 0.9900 .
C9C H9CB 0.9900 .
C10C C10D 1.540(12) .
C10C H10E 0.9900 .
C10C H10F 0.9900 .
N5D C5D 1.459(10) .
N5D C8D 1.465(11) .
N5D C7D 1.489(11) .
C5D N6D 1.468(11) .
C5D H5DA 0.9900 .
C5D H5DB 0.9900 .
N6D C6D 1.486(11) .
N6D C10D 1.498(13) .
C6D C7D 1.529(11) .
C6D H6DA 0.9900 .
C6D H6DB 0.9900 .
C7D H7DA 0.9900 .
C7D H7DB 0.9900 .
C8D N7D 1.481(13) .
C8D H8DA 0.9900 .
C8D H8DB 0.9900 .
N7D C9D 1.478(14) .
N7D H7DC 0.9300 .
C9D H9DA 0.9900 .
C9D H9DB 0.9900 .
C10D H10G 0.9900 .
C10D H10H 0.9900 .
C1 N1 1.157(5) .
C1 Ni1 1.858(4) .
C2 N2 1.151(5) .
C2 Ni1 1.862(4) .
C3 N3 1.141(5) .
C3 Ni1 1.870(4) .
C4 N4 1.149(5) .
C4 Ni1 1.875(4) .
N1 Ni2 2.098(7) 34
N1 Ni2' 2.100(6) 34
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.003 2591 463 ' '
2 0.667 0.333 0.478 2599 464 ' '
3 0.333 0.667 0.310 2600 464 ' '
