#------------------------------------------------------------------------------
#$Date: 2019-11-24 21:09:00 +0200 (Sun, 24 Nov 2019) $
#$Revision: 239423 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/66/4516646.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_4516646
loop_
_publ_author_name
'Yu, Mei-Hui'
'Zhang, Ping'
'Feng, Rui'
'Yao, Zhao-Quan'
'Yu, Yi-Chen'
'Hu, Tong-Liang'
'Bu, Xian-He'
_publ_section_title
;
 Construction of a Multi-Cage-Based MOF with a Unique Network for
 Efficient CO₂ Capture.
;
_journal_issue                   31
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              26177
_journal_page_last               26183
_journal_paper_doi               10.1021/acsami.7b06491
_journal_volume                  9
_journal_year                    2017
_chemical_formula_sum            'C45 H28 N10 Ni3 O18'
_chemical_formula_weight         1172.85
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   22.3712(2)
_cell_length_b                   22.3712(2)
_cell_length_c                   95.1715(16)
_cell_measurement_reflns_used    16255
_cell_measurement_temperature    386(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     41249.3(9)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      386(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Pilatus'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       113
_diffrn_reflns_limit_l_min       -111
_diffrn_reflns_number            97790
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         2.981
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Kelly
_exptl_crystal_density_diffrn    0.850
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             10728
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.924
_exptl_transmission_factor_min   0.875
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         16152
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0906P)²+33.7353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13191
_reflns_number_total             16152
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am7b06491_si_002.cif
_cod_data_source_block           1_sq_sq_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        41249.2(10)
_cod_database_code               4516646
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.853
_shelx_estimated_absorpt_t_max   0.925
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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'
'-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'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ni1 Ni 1.04981(2) 0.50771(2) 0.14732(2) 0.02412(10) Uani 1 1 d . .
Ni2 Ni 0.80845(2) 0.15025(2) 0.26697(2) 0.02434(10) Uani 1 1 d . .
Ni3 Ni 0.77080(2) 0.19870(2) 0.29941(2) 0.02685(10) Uani 1 1 d . .
N1 N 0.99284(11) 0.41210(11) 0.15780(2) 0.0307(5) Uani 1 1 d . .
N2 N 0.78415(11) 0.19686(12) 0.17362(2) 0.0349(5) Uani 1 1 d . .
N3 N 0.84953(11) 0.23343(12) 0.19461(2) 0.0336(5) Uani 1 1 d . .
N4 N 0.73699(11) 0.13402(11) 0.19459(2) 0.0335(5) Uani 1 1 d . .
N5 N 0.55030(11) 0.01339(11) 0.15814(2) 0.0294(5) Uani 1 1 d . .
N6 N 0.80624(11) 0.15783(11) 0.24524(2) 0.0321(5) Uani 1 1 d . .
N7 N 1.15285(13) 0.33146(15) 0.10054(3) 0.0510(7) Uani 1 1 d . .
N8 N 1.18547(15) 0.30911(18) 0.09447(3) 0.0608(8) Uani 1 1 d . .
N9 N 0.6506(2) -0.16075(18) 0.33798(4) 0.0829(13) Uani 1 1 d . .
O1 O 1.10661(9) 0.47239(9) 0.13684(2) 0.0326(4) Uani 1 1 d . .
O2 O 1.19425(15) 0.50761(17) 0.15130(3) 0.0779(9) Uani 1 1 d . .
O3 O 1.39620(12) 0.43066(15) 0.12221(3) 0.0666(7) Uani 1 1 d . .
O4 O 1.39684(9) 0.50063(10) 0.13861(2) 0.0366(4) Uani 1 1 d . .
O5 O 1.19653(10) 0.14897(11) 0.04575(2) 0.0392(5) Uani 1 1 d . .
O6 O 1.26079(10) 0.18111(11) 0.06536(2) 0.0407(5) Uani 1 1 d . .
O7 O 0.98328(10) 0.17192(11) 0.04606(2) 0.0397(5) Uani 1 1 d . .
O8 O 0.95883(10) 0.20890(12) 0.06599(2) 0.0432(5) Uani 1 1 d . .
O9 O 0.72190(11) 0.11544(11) 0.31260(2) 0.0409(5) Uani 1 1 d . .
O10 O 0.74943(16) 0.04105(13) 0.30318(3) 0.0715(8) Uani 1 1 d . .
O11 O 0.57404(12) 0.05107(10) 0.35430(2) 0.0420(5) Uani 1 1 d . .
O12 O 0.55510(16) -0.04146(14) 0.36685(2) 0.0696(8) Uani 1 1 d . .
O13 O 0.77740(13) 0.04621(11) 0.26481(2) 0.0541(6) Uani 1 1 d D .
O14 O 0.81336(9) 0.14793(9) 0.28826(2) 0.0270(4) Uani 1 1 d . .
O15 O 0.73108(17) 0.24544(16) 0.31236(3) 0.0779(8) Uani 1 1 d . .
O16 O 0.90797(11) 0.16509(13) 0.26555(2) 0.0469(5) Uani 1 1 d . .
O17 O 1.11904(9) 0.54199(11) 0.16372(2) 0.0373(4) Uani 1 1 d . .
O18 O 0.98440(9) 0.47480(9) 0.12976(2) 0.0304(4) Uani 1 1 d . .
C1 C 0.93455(14) 0.36257(14) 0.15177(3) 0.0334(6) Uani 1 1 d . .
H1 H 0.927279 0.367185 0.142308 0.040 Uiso 1 1 calc R U
C2 C 0.88539(14) 0.30579(14) 0.15881(3) 0.0343(6) Uani 1 1 d . .
H2 H 0.845916 0.272834 0.154195 0.041 Uiso 1 1 calc R U
C3 C 0.89547(14) 0.29821(14) 0.17298(3) 0.0323(6) Uani 1 1 d . .
C4 C 0.95685(14) 0.34758(15) 0.17918(3) 0.0369(6) Uani 1 1 d . .
H4 H 0.965990 0.343606 0.188557 0.044 Uiso 1 1 calc R U
C5 C 1.00354(14) 0.40206(15) 0.17125(3) 0.0366(6) Uani 1 1 d . .
H5 H 1.045019 0.433903 0.175419 0.044 Uiso 1 1 calc R U
C6 C 0.84035(13) 0.23890(14) 0.18092(3) 0.0318(6) Uani 1 1 d . .
C7 C 0.73400(13) 0.14599(13) 0.18096(3) 0.0308(6) Uani 1 1 d . .
C8 C 0.79571(14) 0.18010(14) 0.20098(3) 0.0326(6) Uani 1 1 d . .
C9 C 0.80007(14) 0.17152(14) 0.21631(3) 0.0344(6) Uani 1 1 d . .
C10 C 0.85685(15) 0.21945(14) 0.22394(3) 0.0367(6) Uani 1 1 d . .
H10 H 0.893427 0.256858 0.219488 0.044 Uiso 1 1 calc R U
C11 C 0.85791(14) 0.21042(14) 0.23833(3) 0.0353(6) Uani 1 1 d . .
H11 H 0.896210 0.242288 0.243406 0.042 Uiso 1 1 calc R U
C12 C 0.75265(15) 0.11144(16) 0.23768(3) 0.0412(7) Uani 1 1 d . .
H12 H 0.717090 0.073959 0.242336 0.049 Uiso 1 1 calc R U
C13 C 0.74742(15) 0.11629(16) 0.22341(3) 0.0439(7) Uani 1 1 d . .
H13 H 0.709041 0.082933 0.218580 0.053 Uiso 1 1 calc R U
C14 C 0.67051(14) 0.09966(14) 0.17315(3) 0.0321(6) Uani 1 1 d . .
C15 C 0.66441(15) 0.11123(16) 0.15906(3) 0.0439(7) Uani 1 1 d . .
H15A H 0.700504 0.148015 0.154357 0.053 Uiso 1 1 calc R U
C16 C 0.60392(14) 0.06729(15) 0.15210(3) 0.0400(7) Uani 1 1 d . .
H16A H 0.600370 0.075783 0.142661 0.048 Uiso 1 1 calc R U
C17 C 0.55697(16) 0.00328(15) 0.17180(3) 0.0461(8) Uani 1 1 d . .
H17A H 0.519890 -0.033380 0.176316 0.055 Uiso 1 1 calc R U
C18 C 0.61561(15) 0.04410(15) 0.17955(3) 0.0425(7) Uani 1 1 d . .
H18A H 0.618079 0.034258 0.188951 0.051 Uiso 1 1 calc R U
C19 C 1.15937(14) 0.40301(16) 0.12019(3) 0.0426(7) Uani 1 1 d . .
H19 H 1.114336 0.392056 0.118174 0.051 Uiso 1 1 calc R U
C20 C 1.19574(15) 0.44732(15) 0.13130(3) 0.0370(6) Uani 1 1 d . .
C21 C 1.26160(15) 0.46270(15) 0.13399(3) 0.0384(6) Uani 1 1 d . .
H21 H 1.285466 0.492480 0.141362 0.046 Uiso 1 1 calc R U
C22 C 1.29342(15) 0.43600(16) 0.12628(3) 0.0411(7) Uani 1 1 d . .
C23 C 1.26023(15) 0.39281(16) 0.11553(3) 0.0426(7) Uani 1 1 d . .
H23 H 1.282338 0.374377 0.110318 0.051 Uiso 1 1 calc R U
C24 C 1.19242(16) 0.37557(16) 0.11218(3) 0.0435(7) Uani 1 1 d . .
C25 C 1.15213(16) 0.26715(18) 0.08219(4) 0.0490(8) Uani 1 1 d . .
C26 C 1.19107(15) 0.24247(17) 0.07593(3) 0.0439(7) Uani 1 1 d . .
H26 H 1.233105 0.252541 0.079885 0.053 Uiso 1 1 calc R U
C27 C 1.16844(14) 0.20275(15) 0.06378(3) 0.0343(6) Uani 1 1 d . .
C28 C 1.10641(14) 0.18918(14) 0.05791(3) 0.0330(6) Uani 1 1 d . .
H28 H 1.091509 0.163888 0.049622 0.040 Uiso 1 1 calc R U
C29 C 1.06543(14) 0.21299(14) 0.06427(3) 0.0349(6) Uani 1 1 d . .
C30 C 1.08881(15) 0.25205(16) 0.07649(3) 0.0421(7) Uani 1 1 d . .
H30 H 1.062233 0.268008 0.080846 0.050 Uiso 1 1 calc R U
C31 C 1.16197(16) 0.47843(16) 0.14020(3) 0.0396(7) Uani 1 1 d . .
C32 C 1.36888(16) 0.45736(17) 0.12935(3) 0.0447(7) Uani 1 1 d . .
C33 C 1.21209(14) 0.17468(14) 0.05777(3) 0.0313(6) Uani 1 1 d . .
C34 C 0.99645(14) 0.19607(14) 0.05824(3) 0.0331(6) Uani 1 1 d . .
C35 C 0.6850(2) 0.01036(18) 0.32422(4) 0.0564(9) Uani 1 1 d . .
C36 C 0.6855(2) -0.0510(2) 0.32515(4) 0.0680(12) Uani 1 1 d . .
H36 H 0.707594 -0.062446 0.318270 0.082 Uiso 1 1 calc R U
C37 C 0.6532(3) -0.0957(2) 0.33630(4) 0.0728(13) Uani 1 1 d . .
C38 C 0.6189(2) -0.0800(2) 0.34633(4) 0.0673(12) Uani 1 1 d . .
H38 H 0.596684 -0.110535 0.353689 0.081 Uiso 1 1 calc R U
C39 C 0.6172(2) -0.01889(18) 0.34554(3) 0.0532(9) Uani 1 1 d . .
C40 C 0.65025(18) 0.02627(17) 0.33441(3) 0.0490(8) Uani 1 1 d . .
H40 H 0.649183 0.067210 0.333770 0.059 Uiso 1 1 calc R U
C41 C 0.72134(18) 0.05975(17) 0.31238(3) 0.0475(8) Uani 1 1 d . .
C42 C 0.57878(18) -0.00128(18) 0.35641(3) 0.0479(8) Uani 1 1 d . .
N10 N 0.7221(5) -0.0653(3) 0.27153(9) 0.194(3) Uani 1 1 d D U
C44 C 0.7638(6) -0.0782(5) 0.26162(13) 0.226(4) Uani 1 1 d D U
H44A H 0.735086 -0.106937 0.254123 0.339 Uiso 1 1 calc R U
H44B H 0.784681 -0.101140 0.266348 0.339 Uiso 1 1 calc R U
H44C H 0.799244 -0.035193 0.257841 0.339 Uiso 1 1 calc R U
C45 C 0.6674(7) -0.1182(5) 0.28071(14) 0.282(6) Uani 1 1 d D U
H45A H 0.685841 -0.142219 0.285879 0.423 Uiso 1 1 calc R U
H45B H 0.629508 -0.150536 0.275014 0.423 Uiso 1 1 calc R U
H45C H 0.651547 -0.096125 0.287145 0.423 Uiso 1 1 calc R U
C43 C 0.7363(5) -0.0001(3) 0.27154(8) 0.157(3) Uani 1 1 d D U
H43 H 0.710372 0.010202 0.277677 0.188 Uiso 1 1 calc R U
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
O4 Ni1 O17 88.66(8) 3_775 .
O4 Ni1 O1 92.81(8) 3_775 .
O17 Ni1 O1 90.95(7) . .
O4 Ni1 O18 89.28(7) 3_775 .
O17 Ni1 O18 176.47(7) . .
O1 Ni1 O18 86.29(7) . .
O4 Ni1 N5 90.69(8) 3_775 2_655
O17 Ni1 N5 90.60(8) . 2_655
O1 Ni1 N5 176.20(8) . 2_655
O18 Ni1 N5 92.29(8) . 2_655
O4 Ni1 N1 175.55(8) 3_775 .
O17 Ni1 N1 88.85(8) . .
O1 Ni1 N1 90.91(8) . .
O18 Ni1 N1 93.38(8) . .
N5 Ni1 N1 85.65(9) 2_655 .
O6 Ni2 O8 96.37(9) 14_565 13_655
O6 Ni2 O14 89.08(7) 14_565 .
O8 Ni2 O14 92.40(7) 13_655 .
O6 Ni2 N6 88.17(8) 14_565 .
O8 Ni2 N6 88.41(8) 13_655 .
O14 Ni2 N6 177.21(8) . .
O6 Ni2 O13 173.99(10) 14_565 .
O8 Ni2 O13 88.91(10) 13_655 .
O14 Ni2 O13 93.57(8) . .
N6 Ni2 O13 89.11(9) . .
O6 Ni2 O16 90.10(9) 14_565 .
O8 Ni2 O16 173.09(9) 13_655 .
O14 Ni2 O16 90.10(7) . .
N6 Ni2 O16 89.40(8) . .
O13 Ni2 O16 84.51(10) . .
O5 Ni3 O9 174.39(8) 14_565 .
O5 Ni3 O7 89.51(8) 14_565 13_655
O9 Ni3 O7 90.47(9) . 13_655
O5 Ni3 O11 89.62(9) 14_565 18_545
O9 Ni3 O11 89.99(9) . 18_545
O7 Ni3 O11 175.73(8) 13_655 18_545
O5 Ni3 O15 88.65(10) 14_565 .
O9 Ni3 O15 85.75(10) . .
O7 Ni3 O15 88.74(11) 13_655 .
O11 Ni3 O15 87.07(11) 18_545 .
O5 Ni3 O14 95.68(7) 14_565 .
O9 Ni3 O14 89.91(7) . .
O7 Ni3 O14 95.36(7) 13_655 .
O11 Ni3 O14 88.88(7) 18_545 .
O15 Ni3 O14 174.06(10) . .
C5 N1 C1 116.7(2) . .
C5 N1 Ni1 123.50(18) . .
C1 N1 Ni1 118.52(17) . .
C7 N2 C6 115.3(2) . .
C6 N3 C8 114.3(2) . .
C7 N4 C8 114.5(2) . .
C16 N5 C17 116.4(2) . .
C16 N5 Ni1 122.36(18) . 3_665
C17 N5 Ni1 121.14(18) . 3_665
C12 N6 C11 117.6(2) . .
C12 N6 Ni2 121.39(18) . .
C11 N6 Ni2 121.03(18) . .
N8 N7 C24 110.7(3) . .
N7 N8 C25 115.4(3) . .
N9 N9 C37 113.6(4) 16_645 .
C31 O1 Ni1 128.18(18) . .
C32 O4 Ni1 131.27(19) . 2_755
C33 O5 Ni3 130.11(17) . 15_545
C33 O6 Ni2 137.78(18) . 15_545
C34 O7 Ni3 131.85(18) . 13_655
C34 O8 Ni2 136.19(18) . 13_655
C41 O9 Ni3 129.42(18) . .
C42 O11 Ni3 128.32(18) . 17
C43 O13 Ni2 127.6(4) . .
Ni2 O14 Ni3 116.47(8) . .
N1 C1 C2 123.6(2) . .
C1 C2 C3 118.9(2) . .
C4 C3 C2 118.0(2) . .
C4 C3 C6 122.7(2) . .
C2 C3 C6 119.2(2) . .
C5 C4 C3 118.9(2) . .
N1 C5 C4 123.7(2) . .
N2 C6 N3 125.5(2) . .
N2 C6 C3 115.8(2) . .
N3 C6 C3 118.7(2) . .
N2 C7 N4 125.3(2) . .
N2 C7 C14 116.2(2) . .
N4 C7 C14 118.5(2) . .
N3 C8 N4 125.1(2) . .
N3 C8 C9 118.2(2) . .
N4 C8 C9 116.7(2) . .
C13 C9 C10 118.4(2) . .
C13 C9 C8 121.0(2) . .
C10 C9 C8 120.6(2) . .
C11 C10 C9 118.7(2) . .
N6 C11 C10 122.9(3) . .
N6 C12 C13 123.4(3) . .
C12 C13 C9 119.1(3) . .
C18 C14 C15 118.0(2) . .
C18 C14 C7 121.5(2) . .
C15 C14 C7 120.5(2) . .
C16 C15 C14 119.0(3) . .
N5 C16 C15 123.8(3) . .
N5 C17 C18 123.8(3) . .
C14 C18 C17 119.0(3) . .
C20 C19 C24 118.3(3) . .
C21 C20 C19 119.7(3) . .
C21 C20 C31 120.3(3) . .
C19 C20 C31 120.1(3) . .
C22 C21 C20 121.9(3) . .
C23 C22 C21 120.4(3) . .
C23 C22 C32 119.6(3) . .
C21 C22 C32 119.9(3) . .
C22 C23 C24 120.2(3) . .
C19 C24 C23 119.4(3) . .
C19 C24 N7 115.9(3) . .
C23 C24 N7 124.6(3) . .
C26 C25 C30 120.3(3) . .
C26 C25 N8 112.6(3) . .
C30 C25 N8 127.1(3) . .
C25 C26 C27 120.9(3) . .
C28 C27 C26 118.8(2) . .
C28 C27 C33 122.8(2) . .
C26 C27 C33 118.4(2) . .
C27 C28 C29 121.1(3) . .
C30 C29 C28 119.1(3) . .
C30 C29 C34 119.5(2) . .
C28 C29 C34 121.4(3) . .
C29 C30 C25 119.7(3) . .
O1 C31 O2 124.3(3) . .
O1 C31 C20 121.0(3) . .
O2 C31 C20 114.7(3) . .
O4 C32 O3 126.3(3) . .
O4 C32 C22 115.5(3) . .
O3 C32 C22 118.2(3) . .
O5 C33 O6 127.3(2) . .
O5 C33 C27 116.6(2) . .
O6 C33 C27 116.0(2) . .
O7 C34 O8 127.1(2) . .
O7 C34 C29 116.9(2) . .
O8 C34 C29 116.0(2) . .
C36 C35 C40 119.4(3) . .
C36 C35 C41 120.6(3) . .
C40 C35 C41 120.0(3) . .
C35 C36 C37 120.3(3) . .
C38 C37 C36 120.2(3) . .
C38 C37 N9 115.9(3) . .
C36 C37 N9 123.9(3) . .
C37 C38 C39 120.5(3) . .
C38 C39 C40 119.3(3) . .
C38 C39 C42 121.1(3) . .
C40 C39 C42 119.6(3) . .
C39 C40 C35 120.3(3) . .
O9 C41 O10 126.0(3) . .
O9 C41 C35 117.1(3) . .
O10 C41 C35 116.9(3) . .
O11 C42 O12 126.4(3) . .
O11 C42 C39 117.4(3) . .
O12 C42 C39 116.2(3) . .
C43 N10 C44 113.2(7) . .
C43 N10 C45 121.6(8) . .
C44 N10 C45 125.2(8) . .
O13 C43 N10 128.4(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O4 2.0315(18) 3_775
Ni1 O17 2.0578(18) .
Ni1 O1 2.0585(18) .
Ni1 O18 2.0975(17) .
Ni1 N5 2.100(2) 2_655
Ni1 N1 2.114(2) .
Ni2 O6 2.0248(18) 14_565
Ni2 O8 2.0253(19) 13_655
Ni2 O14 2.0308(17) .
Ni2 N6 2.078(2) .
Ni2 O13 2.080(2) .
Ni2 O16 2.085(2) .
Ni3 O5 2.0281(19) 14_565
Ni3 O9 2.0506(19) .
Ni3 O7 2.0547(19) 13_655
Ni3 O11 2.0652(19) 18_545
Ni3 O15 2.081(2) .
Ni3 O14 2.0986(17) .
N1 C5 1.342(3) .
N1 C1 1.346(3) .
N2 C7 1.328(3) .
N2 C6 1.329(3) .
N3 C6 1.334(3) .
N3 C8 1.343(3) .
N4 C7 1.334(3) .
N4 C8 1.343(3) .
N5 C16 1.333(3) .
N5 C17 1.341(4) .
N6 C12 1.337(4) .
N6 C11 1.339(4) .
N7 N8 1.217(4) .
N7 C24 1.453(4) .
N8 C25 1.451(4) .
N9 N9 1.249(6) 16_645
N9 C37 1.437(4) .
O1 C31 1.220(3) .
O2 C31 1.262(4) .
O3 C32 1.248(4) .
O4 C32 1.225(4) .
O5 C33 1.249(3) .
O6 C33 1.254(3) .
O7 C34 1.250(3) .
O8 C34 1.255(3) .
O9 C41 1.240(4) .
O10 C41 1.265(4) .
O11 C42 1.244(4) .
O12 C42 1.265(4) .
O13 C43 1.173(6) .
C1 C2 1.369(4) .
C2 C3 1.391(4) .
C3 C4 1.392(4) .
C3 C6 1.489(4) .
C4 C5 1.368(4) .
C7 C14 1.474(4) .
C8 C9 1.481(4) .
C9 C13 1.384(4) .
C9 C10 1.389(4) .
C10 C11 1.386(4) .
C12 C13 1.372(4) .
C14 C18 1.377(4) .
C14 C15 1.386(4) .
C15 C16 1.380(4) .
C17 C18 1.378(4) .
C19 C20 1.398(4) .
C19 C24 1.399(4) .
C20 C21 1.359(4) .
C20 C31 1.516(4) .
C21 C22 1.352(4) .
C22 C23 1.347(4) .
C22 C32 1.535(4) .
C23 C24 1.402(4) .
C25 C26 1.378(4) .
C25 C30 1.391(4) .
C26 C27 1.390(4) .
C27 C28 1.382(4) .
C27 C33 1.513(4) .
C28 C29 1.407(4) .
C29 C30 1.391(4) .
C29 C34 1.507(4) .
C35 C36 1.382(5) .
C35 C40 1.395(4) .
C35 C41 1.502(4) .
C36 C37 1.387(5) .
C37 C38 1.376(5) .
C38 C39 1.389(5) .
C39 C40 1.394(4) .
C39 C42 1.517(4) .
N10 C43 1.329(6) .
N10 C44 1.454(8) .
N10 C45 1.488(7) .
