#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:19:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180333 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/02/7200276.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_7200276
loop_
_publ_author_name
'Gao, Chaoying'
'Liu, Shuxia'
'Xie, Linhua'
'Sun, Chunyan'
'Cao, Jianfang'
'Ren, Yuanhang'
'Feng, Dan'
'Su, Zhongming'
_publ_section_title
;
 Rational design microporous pillared-layer frameworks: syntheses,
 structures and gas sorption properties
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              177
_journal_paper_doi               10.1039/b812097h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C22 H29 N5 Ni O9'
_chemical_formula_weight         566.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_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            1
_cell_length_a                   9.6103(3)
_cell_length_b                   9.6103(3)
_cell_length_c                   6.9723(5)
_cell_measurement_reflns_used    2347
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.45
_cell_volume                     557.67(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      183(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0114
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3043
_diffrn_reflns_theta_full        25.87
_diffrn_reflns_theta_max         25.87
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platy
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         260
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.720
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0453
_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)+(0.0850P)²+0.2726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                260
_reflns_number_total             260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812097h.txt
_cod_data_source_block           191
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_sg_symbol_H-M      P6/mmm
_cod_database_code               7200276
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z'
'-y, x-y, z'
'-x, -y, z'
'-x+y, -x, z'
'y, -x+y, z'
'-y, -x, -z'
'x-y, -y, -z'
'x, x-y, -z'
'y, x, -z'
'-x+y, y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, -z'
'y, -x+y, -z'
'x, y, -z'
'x-y, x, -z'
'-y, x-y, -z'
'y, x, z'
'-x+y, y, z'
'-x, -x+y, z'
'-y, -x, z'
'x-y, -y, z'
'x, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.0000 0.0000 0.0000 0.0423(8) Uani 1 24 d S . .
N1 N 1.0000 0.0000 0.3005(14) 0.043(2) Uani 1 12 d SD . .
C2 C 0.6573(7) 0.1852(9) 0.0000 0.084(12) Uani 0.33 2 d SPD . 2
O1 O 0.8819(7) 0.1181(9) 0.0000 0.041(3) Uani 0.33 4 d SPR . 2
C1 C 0.7197(7) 0.0702(9) 0.0000 0.092(6) Uani 0.17 2 d SPRD . 2
O2 O 0.7197(7) 0.0702(9) 0.0000 0.092(6) Uani 0.17 2 d SPR . 2
O3 O 0.7629(7) 0.0000(9) 0.0000 0.033(3) Uani 0.33 4 d SPR . 1
C4 C 0.7467(7) 0.2533(9) 0.0000 0.015(5) Uani 0.17 4 d SPRU . 1
C5 C 0.5825(7) 0.1648(9) 0.0000 0.042(12) Uani 0.17 4 d SPR . 1
H5 H 0.5254 0.0507 0.0000 0.051 Uiso 0.17 4 calc SPR . 1
C3 C 0.8296(7) 0.1704(9) 0.0000 0.040(7) Uani 0.17 4 d SPRU . 1
C6 C 1.0694(18) 0.139(4) 0.401(2) 0.056(12) Uani 0.17 2 d SPDU . .
C7 C 1.118(3) 0.118(3) 0.401(2) 0.042(7) Uani 0.17 2 d SPDU . .
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
_geom_angle_publ_flag
O1 Ni1 O1 60.0 15_665 14_765 ?
O1 Ni1 O1 120.0 15_665 2_545 ?
O1 Ni1 O1 180.0(5) 14_765 2_545 ?
O1 Ni1 O1 180.0(4) 15_665 3_645 ?
O1 Ni1 O1 120.0 14_765 3_645 ?
O1 Ni1 O1 60.0 2_545 3_645 ?
O1 Ni1 O1 120.0 15_665 13_755 ?
O1 Ni1 O1 60.0 14_765 13_755 ?
O1 Ni1 O1 120.0 2_545 13_755 ?
O1 Ni1 O1 60.0 3_645 13_755 ?
O1 Ni1 O1 60.0 15_665 . ?
O1 Ni1 O1 120.0 14_765 . ?
O1 Ni1 O1 60.0 2_545 . ?
O1 Ni1 O1 120.0 3_645 . ?
O1 Ni1 O1 180.0(2) 13_755 . ?
O1 Ni1 N1 90.000(1) 15_665 . ?
O1 Ni1 N1 90.0 14_765 . ?
O1 Ni1 N1 90.0 2_545 . ?
O1 Ni1 N1 90.000(1) 3_645 . ?
O1 Ni1 N1 90.0 13_755 . ?
O1 Ni1 N1 90.0 . . ?
O1 Ni1 N1 90.000(1) 15_665 13_755 ?
O1 Ni1 N1 90.0 14_765 13_755 ?
O1 Ni1 N1 90.0 2_545 13_755 ?
O1 Ni1 N1 90.000(1) 3_645 13_755 ?
O1 Ni1 N1 90.0 13_755 13_755 ?
O1 Ni1 N1 90.0 . 13_755 ?
N1 Ni1 N1 180.0 . 13_755 ?
O1 Ni1 O3 29.99(9) 15_665 14_765 ?
O1 Ni1 O3 30.01(9) 14_765 14_765 ?
O1 Ni1 O3 149.99(9) 2_545 14_765 ?
O1 Ni1 O3 150.01(9) 3_645 14_765 ?
O1 Ni1 O3 90.01(9) 13_755 14_765 ?
O1 Ni1 O3 89.99(9) . 14_765 ?
N1 Ni1 O3 90.0 . 14_765 ?
N1 Ni1 O3 90.0 13_755 14_765 ?
O1 Ni1 O3 150.01(9) 15_665 2_545 ?
O1 Ni1 O3 149.99(9) 14_765 2_545 ?
O1 Ni1 O3 30.01(9) 2_545 2_545 ?
O1 Ni1 O3 29.99(9) 3_645 2_545 ?
O1 Ni1 O3 89.99(9) 13_755 2_545 ?
O1 Ni1 O3 90.01(9) . 2_545 ?
N1 Ni1 O3 90.0 . 2_545 ?
N1 Ni1 O3 90.0 13_755 2_545 ?
O3 Ni1 O3 180.0(3) 14_765 2_545 ?
O1 Ni1 O3 30.01(9) 15_665 15_665 ?
O1 Ni1 O3 90.01(9) 14_765 15_665 ?
O1 Ni1 O3 89.99(9) 2_545 15_665 ?
O1 Ni1 O3 149.99(9) 3_645 15_665 ?
O1 Ni1 O3 150.01(9) 13_755 15_665 ?
O1 Ni1 O3 29.99(9) . 15_665 ?
N1 Ni1 O3 90.0 . 15_665 ?
N1 Ni1 O3 90.0 13_755 15_665 ?
O3 Ni1 O3 60.0 14_765 15_665 ?
O3 Ni1 O3 120.0 2_545 15_665 ?
O1 Ni1 O3 90.01(9) 15_665 . ?
O1 Ni1 O3 150.01(9) 14_765 . ?
O1 Ni1 O3 29.99(9) 2_545 . ?
O1 Ni1 O3 89.99(9) 3_645 . ?
O1 Ni1 O3 149.99(9) 13_755 . ?
O1 Ni1 O3 30.01(9) . . ?
N1 Ni1 O3 90.0 . . ?
N1 Ni1 O3 90.0 13_755 . ?
O3 Ni1 O3 120.0 14_765 . ?
O3 Ni1 O3 60.0 2_545 . ?
O3 Ni1 O3 60.0 15_665 . ?
C7 N1 C7 50.4(5) . 2_545 ?
C7 N1 C7 50.4(5) . 6_665 ?
C7 N1 C7 95.0(12) 2_545 6_665 ?
C7 N1 C7 95.0(12) . 3_645 ?
C7 N1 C7 50.4(5) 2_545 3_645 ?
C7 N1 C7 116.7(18) 6_665 3_645 ?
C7 N1 C7 116.7(18) . 4_755 ?
C7 N1 C7 95.0(12) 2_545 4_755 ?
C7 N1 C7 95.0(12) 6_665 4_755 ?
C7 N1 C7 50.4(5) 3_645 4_755 ?
C7 N1 C7 95.0(12) . 5_765 ?
C7 N1 C7 116.7(18) 2_545 5_765 ?
C7 N1 C7 50.4(5) 6_665 5_765 ?
C7 N1 C7 95.0(12) 3_645 5_765 ?
C7 N1 C7 50.4(5) 4_755 5_765 ?
C7 N1 C6 25.53(18) . 6_665 ?
C7 N1 C6 74.3(6) 2_545 6_665 ?
C7 N1 C6 25.53(18) 6_665 6_665 ?
C7 N1 C6 111.1(11) 3_645 6_665 ?
C7 N1 C6 111.1(11) 4_755 6_665 ?
C7 N1 C6 74.3(6) 5_765 6_665 ?
C7 N1 C6 25.53(18) . . ?
C7 N1 C6 25.53(18) 2_545 . ?
C7 N1 C6 74.3(6) 6_665 . ?
C7 N1 C6 74.3(6) 3_645 . ?
C7 N1 C6 111.1(11) 4_755 . ?
C7 N1 C6 111.1(11) 5_765 . ?
C6 N1 C6 50.7(6) 6_665 . ?
C7 N1 C6 74.3(6) . 2_545 ?
C7 N1 C6 25.53(18) 2_545 2_545 ?
C7 N1 C6 111.1(11) 6_665 2_545 ?
C7 N1 C6 25.53(18) 3_645 2_545 ?
C7 N1 C6 74.3(6) 4_755 2_545 ?
C7 N1 C6 111.1(11) 5_765 2_545 ?
C6 N1 C6 95.6(13) 6_665 2_545 ?
C6 N1 C6 50.7(6) . 2_545 ?
C7 N1 C6 111.1(11) . 3_645 ?
C7 N1 C6 74.3(6) 2_545 3_645 ?
C7 N1 C6 111.1(11) 6_665 3_645 ?
C7 N1 C6 25.53(18) 3_645 3_645 ?
C7 N1 C6 25.53(18) 4_755 3_645 ?
C7 N1 C6 74.3(6) 5_765 3_645 ?
C6 N1 C6 118(2) 6_665 3_645 ?
C6 N1 C6 95.6(13) . 3_645 ?
C6 N1 C6 50.7(6) 2_545 3_645 ?
C7 N1 C6 74.3(6) . 5_765 ?
C7 N1 C6 111.1(11) 2_545 5_765 ?
C7 N1 C6 25.53(18) 6_665 5_765 ?
C7 N1 C6 111.1(11) 3_645 5_765 ?
C7 N1 C6 74.3(6) 4_755 5_765 ?
C7 N1 C6 25.53(18) 5_765 5_765 ?
C6 N1 C6 50.7(6) 6_665 5_765 ?
C6 N1 C6 95.6(13) . 5_765 ?
C6 N1 C6 118(2) 2_545 5_765 ?
C6 N1 C6 95.6(13) 3_645 5_765 ?
C7 N1 C6 111.1(11) . 4_755 ?
C7 N1 C6 111.1(11) 2_545 4_755 ?
C7 N1 C6 74.3(6) 6_665 4_755 ?
C7 N1 C6 74.3(6) 3_645 4_755 ?
C7 N1 C6 25.53(18) 4_755 4_755 ?
C7 N1 C6 25.53(18) 5_765 4_755 ?
C6 N1 C6 95.6(13) 6_665 4_755 ?
C6 N1 C6 118(2) . 4_755 ?
C6 N1 C6 95.6(13) 2_545 4_755 ?
C6 N1 C6 50.7(6) 3_645 4_755 ?
C6 N1 C6 50.7(6) 5_765 4_755 ?
C2 C2 C1 140.288(1) 11_655 . ?
C2 C2 O2 140.288(1) 11_655 . ?
C1 C2 O2 0.0(3) . . ?
C2 C2 C2 120.0 11_655 7_665 ?
C1 C2 C2 99.712(1) . 7_665 ?
O2 C2 C2 99.712(1) . 7_665 ?
O2 O1 C1 0.0(7) . . ?
O2 O1 O2 93.4(4) . 7_665 ?
C1 O1 O2 93.4(4) . 7_665 ?
O2 O1 C1 93.4(4) . 7_665 ?
C1 O1 C1 93.4(4) . 7_665 ?
O2 O1 C1 0.0(7) 7_665 7_665 ?
O2 O1 Ni1 133.29(19) . . ?
C1 O1 Ni1 133.29(19) . . ?
O2 O1 Ni1 133.3(6) 7_665 . ?
C1 O1 Ni1 133.3(6) 7_665 . ?
O2 C1 C1 0.0(6) 8 8 ?
O2 C1 O1 106.7 8 . ?
C1 C1 O1 106.7 8 . ?
O2 C1 C2 129.7 8 . ?
C1 C1 C2 129.7 8 . ?
O1 C1 C2 123.6 . . ?
O2 O2 C1 0.0(6) 8 8 ?
O2 O2 O1 106.7 8 . ?
C1 O2 O1 106.7 8 . ?
O2 O2 C2 129.7 8 . ?
C1 O2 C2 129.7 8 . ?
O1 O2 C2 123.6 . . ?
C3 O3 C3 165.6(2) 2_545 . ?
C3 O3 Ni1 97.19(14) 2_545 . ?
C3 O3 Ni1 97.18(19) . . ?
C5 C4 C5 125.1(4) . 3_655 ?
C5 C4 C3 117.5 . . ?
C5 C4 C3 117.5(4) 3_655 . ?
C4 C5 C4 114.9(4) . 14_665 ?
C4 C5 H5 122.5 . . ?
C4 C5 H5 122.5 14_665 . ?
C4 C3 O3 127.2(2) . 15_665 ?
C4 C3 O3 127.2 . . ?
O3 C3 O3 105.6(2) 15_665 . ?
C7 C6 C7 147(9) 2_545 . ?
C7 C6 C6 13(4) 2_545 2_545 ?
C7 C6 C6 133(4) . 2_545 ?
C7 C6 C6 133(4) 2_545 6_665 ?
C7 C6 C6 13(4) . 6_665 ?
C6 C6 C6 120.000(7) 2_545 6_665 ?
C7 C6 N1 76(4) 2_545 . ?
C7 C6 N1 76(4) . . ?
C6 C6 N1 64.7(3) 2_545 . ?
C6 C6 N1 64.7(3) 6_665 . ?
C7 C6 C6 90(2) 2_545 16_556 ?
C7 C6 C6 90(2) . 16_556 ?
C6 C6 C6 90.000(4) 2_545 16_556 ?
C6 C6 C6 90.0 6_665 16_556 ?
N1 C6 C6 121.2(10) . 16_556 ?
C7 C6 C7 109(3) 2_545 16_556 ?
C7 C6 C7 67(2) . 16_556 ?
C6 C6 C7 105.7(13) 2_545 16_556 ?
C6 C6 C7 67.4(6) 6_665 16_556 ?
N1 C6 C7 112(2) . 16_556 ?
C6 C6 C7 23.2(4) 16_556 16_556 ?
C7 C6 C7 67(2) 2_545 17_546 ?
C7 C6 C7 109(3) . 17_546 ?
C6 C6 C7 67.4(6) 2_545 17_546 ?
C6 C6 C7 105.7(12) 6_665 17_546 ?
N1 C6 C7 112(2) . 17_546 ?
C6 C6 C7 23.2(4) 16_556 17_546 ?
C7 C6 C7 44.4(11) 16_556 17_546 ?
C7 C6 C7 29(3) 2_545 3_645 ?
C7 C6 C7 118(5) . 3_645 ?
C6 C6 C7 15.4(12) 2_545 3_645 ?
C6 C6 C7 104.6(12) 6_665 3_645 ?
N1 C6 C7 52.5(12) . 3_645 ?
C6 C6 C7 89.9(8) 16_556 3_645 ?
C7 C6 C7 101(2) 16_556 3_645 ?
C7 C6 C7 69.7(12) 17_546 3_645 ?
C7 C6 C7 118(5) 2_545 6_665 ?
C7 C6 C7 29(3) . 6_665 ?
C6 C6 C7 104.6(12) 2_545 6_665 ?
C6 C6 C7 15.4(12) 6_665 6_665 ?
N1 C6 C7 52.5(12) . 6_665 ?
C6 C6 C7 89.9(8) 16_556 6_665 ?
C7 C6 C7 69.7(12) 16_556 6_665 ?
C7 C6 C7 101(2) 17_546 6_665 ?
C7 C6 C7 89(2) 3_645 6_665 ?
C7 C6 C6 116(3) 2_545 15_666 ?
C7 C6 C6 51(2) . 15_666 ?
C6 C6 C6 108.7(3) 2_545 15_666 ?
C6 C6 C6 50.2(9) 6_665 15_666 ?
N1 C6 C6 97.1(11) . 15_666 ?
C6 C6 C6 39.8(9) 16_556 15_666 ?
C7 C6 C6 17.9(6) 16_556 15_666 ?
C7 C6 C6 57.8(10) 17_546 15_666 ?
C7 C6 C6 99.2(10) 3_645 15_666 ?
C7 C6 C6 51.8(7) 6_665 15_666 ?
C7 C6 C6 51(2) 2_545 17_546 ?
C7 C6 C6 116(3) . 17_546 ?
C6 C6 C6 50.2(9) 2_545 17_546 ?
C6 C6 C6 108.7(4) 6_665 17_546 ?
N1 C6 C6 97.1(11) . 17_546 ?
C6 C6 C6 39.8(9) 16_556 17_546 ?
C7 C6 C6 57.8(10) 16_556 17_546 ?
C7 C6 C6 17.9(6) 17_546 17_546 ?
C7 C6 C6 51.8(7) 3_645 17_546 ?
C7 C6 C6 99.2(10) 6_665 17_546 ?
C6 C6 C6 67.4(14) 15_666 17_546 ?
C6 C7 C6 153(9) . 6_665 ?
C6 C7 C7 17(4) . 2_545 ?
C6 C7 C7 137(4) 6_665 2_545 ?
C6 C7 C7 137(4) . 6_665 ?
C6 C7 C7 17(4) 6_665 6_665 ?
C7 C7 C7 120.000(4) 2_545 6_665 ?
C6 C7 N1 78(4) . . ?
C6 C7 N1 78(4) 6_665 . ?
C7 C7 N1 64.8(3) 2_545 . ?
C7 C7 N1 64.8(3) 6_665 . ?
C6 C7 C7 90(2) . 16_556 ?
C6 C7 C7 90(2) 6_665 16_556 ?
C7 C7 C7 90.000(2) 2_545 16_556 ?
C7 C7 C7 90.000(2) 6_665 16_556 ?
N1 C7 C7 121.6(9) . 16_556 ?
C6 C7 C6 67(2) . 16_556 ?
C6 C7 C6 111(3) 6_665 16_556 ?
C7 C7 C6 67.8(6) 2_545 16_556 ?
C7 C7 C6 106.7(13) 6_665 16_556 ?
N1 C7 C6 114(2) . 16_556 ?
C7 C7 C6 23.2(4) 16_556 16_556 ?
C6 C7 C6 111(3) . 15_666 ?
C6 C7 C6 67(2) 6_665 15_666 ?
C7 C7 C6 106.7(13) 2_545 15_666 ?
C7 C7 C6 67.8(6) 6_665 15_666 ?
N1 C7 C6 114(2) . 15_666 ?
C7 C7 C6 23.2(4) 16_556 15_666 ?
C6 C7 C6 45.1(12) 16_556 15_666 ?
C6 C7 C6 31(3) . 2_545 ?
C6 C7 C6 122(5) 6_665 2_545 ?
C7 C7 C6 14.6(12) 2_545 2_545 ?
C7 C7 C6 105.4(12) 6_665 2_545 ?
N1 C7 C6 53.2(11) . 2_545 ?
C7 C7 C6 90.1(8) 16_556 2_545 ?
C6 C7 C6 70.4(11) 16_556 2_545 ?
C6 C7 C6 102(2) 15_666 2_545 ?
C6 C7 C6 122(5) . 5_765 ?
C6 C7 C6 31(3) 6_665 5_765 ?
C7 C7 C6 105.4(12) 2_545 5_765 ?
C7 C7 C6 14.6(12) 6_665 5_765 ?
N1 C7 C6 53.2(11) . 5_765 ?
C7 C7 C6 90.1(8) 16_556 5_765 ?
C6 C7 C6 102(2) 16_556 5_765 ?
C6 C7 C6 70.4(11) 15_666 5_765 ?
C6 C7 C6 91(2) 2_545 5_765 ?
C6 C7 C7 53(2) . 17_546 ?
C6 C7 C7 118(3) 6_665 17_546 ?
C7 C7 C7 50.5(8) 2_545 17_546 ?
C7 C7 C7 108.5(3) 6_665 17_546 ?
N1 C7 C7 97.7(10) . 17_546 ?
C7 C7 C7 39.5(8) 16_556 17_546 ?
C6 C7 C7 18.3(7) 16_556 17_546 ?
C6 C7 C7 58.2(10) 15_666 17_546 ?
C6 C7 C7 52.1(7) 2_545 17_546 ?
C6 C7 C7 99.8(10) 5_765 17_546 ?
C6 C7 C7 118(3) . 15_666 ?
C6 C7 C7 53(2) 6_665 15_666 ?
C7 C7 C7 108.5(3) 2_545 15_666 ?
C7 C7 C7 50.5(8) 6_665 15_666 ?
N1 C7 C7 97.7(10) . 15_666 ?
C7 C7 C7 39.5(8) 16_556 15_666 ?
C6 C7 C7 58.2(10) 16_556 15_666 ?
C6 C7 C7 18.3(7) 15_666 15_666 ?
C6 C7 C7 99.8(10) 2_545 15_666 ?
C6 C7 C7 52.1(7) 5_765 15_666 ?
C7 C7 C7 66.8(12) 17_546 15_666 ?
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 O1 1.966(7) 15_665 ?
Ni1 O1 1.966(7) 14_765 ?
Ni1 O1 1.966(7) 2_545 ?
Ni1 O1 1.966(7) 3_645 ?
Ni1 O1 1.966(7) 13_755 ?
Ni1 O1 1.966(7) . ?
Ni1 N1 2.095(9) . ?
Ni1 N1 2.095(9) 13_755 ?
Ni1 O3 2.278(6) 14_765 ?
Ni1 O3 2.278(6) 2_545 ?
Ni1 O3 2.278(6) 15_665 ?
Ni1 O3 2.278(6) . ?
N1 C7 1.34(2) . ?
N1 C7 1.34(2) 2_545 ?
N1 C7 1.34(2) 6_665 ?
N1 C7 1.34(2) 3_645 ?
N1 C7 1.34(2) 4_755 ?
N1 C7 1.34(2) 5_765 ?
N1 C6 1.35(3) 6_665 ?
N1 C6 1.35(3) . ?
N1 C6 1.35(3) 2_545 ?
N1 C6 1.35(3) 3_645 ?
N1 C6 1.35(3) 5_765 ?
N1 C6 1.35(3) 4_755 ?
C2 C2 1.243(12) 11_655 ?
C2 C1 1.4980 . ?
C2 O2 1.4980 . ?
C2 C2 1.514(13) 7_665 ?
O1 O2 1.3874 . ?
O1 C1 1.3874 . ?
O1 O2 1.387(9) 7_665 ?
O1 C1 1.387(9) 7_665 ?
C1 O2 1.168(15) 8 ?
C1 C1 1.168(15) 8 ?
O2 O2 1.168(15) 8 ?
O2 C1 1.168(15) 8 ?
O3 C3 1.429(8) 2_545 ?
O3 C3 1.4299 . ?
C4 C5 1.3684 . ?
C4 C5 1.369(14) 3_655 ?
C4 C3 1.3791 . ?
C5 C4 1.369(14) 14_665 ?
C5 H5 0.9500 . ?
C3 O3 1.429(8) 15_665 ?
C6 C7 0.594(8) 2_545 ?
C6 C7 0.594(8) . ?
C6 C6 1.16(3) 2_545 ?
C6 C6 1.16(3) 6_665 ?
C6 C6 1.39(3) 16_556 ?
C6 C7 1.505(17) 16_556 ?
C6 C7 1.505(17) 17_546 ?
C6 C7 1.62(2) 3_645 ?
C6 C7 1.62(2) 6_665 ?
C6 C6 1.80(3) 15_666 ?
C6 C6 1.80(3) 17_546 ?
C7 C6 0.594(8) 6_665 ?
C7 C7 1.14(3) 2_545 ?
C7 C7 1.14(3) 6_665 ?
C7 C7 1.38(3) 16_556 ?
C7 C6 1.505(17) 16_556 ?
C7 C6 1.505(17) 15_666 ?
C7 C6 1.62(2) 2_545 ?
C7 C6 1.62(2) 5_765 ?
C7 C7 1.79(3) 17_546 ?
C7 C7 1.79(3) 15_666 ?
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 -0.019 0.480 0.500 193 58 ' '
