#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:41:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180444 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/13/7211379.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_7211379
loop_
_publ_author_name
'Gu, Jin-Zhong'
'Kirillov, Alexander M.'
'Wu, Jiang'
'Lv, Dong-Yu'
'Tang, Yu'
'Wu, Jin-Cai'
_publ_section_title
;
 Synthesis, structural versatility, luminescent and magnetic properties of
 a series of coordination polymers constructed from
 biphenyl-2,4,4′-tricarboxylate and different N-donor ligands
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              10287
_journal_paper_doi               10.1039/c3ce41457d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C55 H48 N5 Ni3 O19'
_chemical_formula_weight         1259.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.258(5)
_cell_angle_beta                 104.013(4)
_cell_angle_gamma                96.650(4)
_cell_formula_units_Z            2
_cell_length_a                   13.1440(5)
_cell_length_b                   16.1395(8)
_cell_length_c                   17.3653(9)
_cell_measurement_temperature    293(2)
_cell_volume                     3218.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0683
_diffrn_reflns_av_sigmaI/netI    0.1287
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24474
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  0.8494
_exptl_absorpt_correction_T_min  0.7792
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1298
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.0100(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         11961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0688
_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)+(0.0714P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1911
_reflns_number_gt                7295
_reflns_number_total             11961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41457d.txt
_cod_data_source_block           ni
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7211379
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
Ni1 Ni 0.91930(5) 0.27195(4) 0.30179(4) 0.0219(2) Uani 1 1 d .
Ni2 Ni 1.12297(5) 0.27285(4) 0.22965(4) 0.0247(2) Uani 1 1 d .
Ni3 Ni 0.32717(5) -0.27267(4) 0.32222(4) 0.0245(2) Uani 1 1 d .
O1 O 1.0287(3) 0.3699(2) 0.2754(2) 0.0226(8) Uani 1 1 d .
O2 O 1.0977(3) 0.4684(2) 0.2303(2) 0.0327(9) Uani 1 1 d .
O3 O 1.0143(3) 0.6561(2) 0.5643(2) 0.0255(8) Uani 1 1 d .
O4 O 0.8734(3) 0.7169(3) 0.5339(3) 0.0510(12) Uani 1 1 d .
O5 O 0.8324(6) 0.2475(4) -0.1613(3) 0.122(3) Uani 1 1 d .
O6 O 0.7383(3) 0.3419(2) -0.1898(2) 0.0321(9) Uani 1 1 d .
O7 O 0.8561(3) 0.2081(2) 0.1711(2) 0.0253(8) Uani 1 1 d .
O8 O 0.9974(3) 0.1929(2) 0.1203(2) 0.0281(9) Uani 1 1 d .
O9 O 0.9159(3) -0.0597(3) -0.2017(3) 0.0440(11) Uani 1 1 d .
O10 O 0.8021(3) -0.1677(2) -0.1911(2) 0.0298(9) Uani 1 1 d .
O11 O 0.3074(3) -0.2993(3) -0.4970(2) 0.0345(9) Uani 1 1 d .
O12 O 0.3929(3) -0.2095(2) -0.5439(2) 0.0310(9) Uani 1 1 d .
O13 O 1.0546(3) 0.2166(2) 0.2999(2) 0.0237(8) Uani 1 1 d .
H1W H 1.0256 0.1595 0.2683 0.028 Uiso 1 1 d R
H2W H 1.0938 0.2314 0.3533 0.028 Uiso 1 1 d R
O14 O 1.1813(3) 0.3290(3) 0.1536(3) 0.0434(11) Uani 1 1 d .
H3W H 1.1557 0.3733 0.1548 0.052 Uiso 1 1 d R
H4W H 1.1263 0.2884 0.1433 0.052 Uiso 1 1 d R
O15 O 0.1978(3) -0.3447(2) 0.3369(2) 0.0338(9) Uani 1 1 d .
H5W H 0.1814 -0.3983 0.3003 0.041 Uiso 1 1 d R
H6W H 0.2289 -0.3361 0.3894 0.041 Uiso 1 1 d R
O16 O 0.2397(4) -0.1687(3) 0.3306(3) 0.0506(12) Uani 1 1 d .
H7W H 0.2000 -0.1921 0.2776 0.061 Uiso 1 1 d R
H8W H 0.2839 -0.1808 0.3672 0.061 Uiso 1 1 d R
O17 O 0.0692(8) 0.2608(8) 0.9639(6) 0.223(5) Uani 1 1 d .
H9W H 0.1016 0.2792 1.0182 0.267 Uiso 1 1 d R
H10W H 0.0076 0.2566 0.9509 0.267 Uiso 1 1 d R
O18 O 0.0721(13) 0.8078(13) 0.3952(11) 0.395(11) Uani 1 1 d .
H11W H 0.1061 0.7659 0.3792 0.474 Uiso 1 1 d R
H12W H 0.1238 0.8159 0.3755 0.474 Uiso 1 1 d R
O19 O 0.0348(18) 0.1147(10) 0.8406(11) 0.494(18) Uani 1 1 d .
H13W H -0.0013 0.0616 0.8277 0.593 Uiso 1 1 d R
H14W H 0.0663 0.1664 0.8837 0.593 Uiso 1 1 d R
N1 N 0.8337(3) 0.1585(3) 0.3109(3) 0.0292(11) Uani 1 1 d .
N2 N 0.4528(4) -0.1841(3) 0.3176(3) 0.0341(11) Uani 1 1 d .
N3 N 0.7907(3) 0.3392(3) 0.3048(3) 0.0268(10) Uani 1 1 d .
N4 N 0.4218(3) 0.6294(3) 0.3154(3) 0.0299(11) Uani 1 1 d .
N5 N 1.2601(3) 0.3540(3) 0.3332(3) 0.0291(11) Uani 1 1 d .
C1 C 1.0324(4) 0.4425(3) 0.2627(3) 0.0219(11) Uani 1 1 d .
C2 C 0.9633(4) 0.5083(3) 0.2945(3) 0.0209(11) Uani 1 1 d .
C3 C 0.9777(4) 0.5511(3) 0.3831(3) 0.0248(12) Uani 1 1 d .
H3 H 1.0213 0.5326 0.4214 0.030 Uiso 1 1 calc R
C4 C 0.9265(4) 0.6227(4) 0.4154(3) 0.0268(12) Uani 1 1 d .
C5 C 0.8604(4) 0.6480(4) 0.3566(4) 0.0334(14) Uani 1 1 d .
H5 H 0.8264 0.6955 0.3772 0.040 Uiso 1 1 calc R
C6 C 0.8451(5) 0.6038(4) 0.2690(4) 0.0396(15) Uani 1 1 d .
H6 H 0.8004 0.6221 0.2311 0.048 Uiso 1 1 calc R
C7 C 0.8940(4) 0.5321(4) 0.2344(3) 0.0289(13) Uani 1 1 d .
C8 C 0.8714(4) 0.4804(4) 0.1392(4) 0.0294(13) Uani 1 1 d .
C9 C 0.8711(5) 0.5229(4) 0.0826(4) 0.0438(16) Uani 1 1 d .
H9 H 0.8872 0.5868 0.1055 0.053 Uiso 1 1 calc R
C10 C 0.8473(5) 0.4723(4) -0.0069(4) 0.0417(15) Uani 1 1 d .
H10 H 0.8441 0.5023 -0.0435 0.050 Uiso 1 1 calc R
C11 C 0.8281(5) 0.3767(4) -0.0421(4) 0.0355(14) Uani 1 1 d .
C13 C 0.8517(4) 0.3836(4) 0.1020(4) 0.0315(13) Uani 1 1 d .
H13 H 0.8527 0.3523 0.1374 0.038 Uiso 1 1 calc R
C14 C 0.9384(4) 0.6689(4) 0.5122(3) 0.0273(12) Uani 1 1 d .
C15 C 0.7993(6) 0.3182(5) -0.1385(4) 0.0474(17) Uani 1 1 d .
C16 C 0.7770(6) 0.0824(4) 0.2393(5) 0.055(2) Uani 1 1 d .
H16A H 0.7834 0.0786 0.1859 0.066 Uiso 1 1 calc R
C17 C 0.7113(6) 0.0106(4) 0.2377(4) 0.054(2) Uani 1 1 d .
H17 H 0.6736 -0.0397 0.1852 0.065 Uiso 1 1 calc R
C18 C 0.7014(5) 0.0138(4) 0.3170(4) 0.0336(14) Uani 1 1 d .
C19 C 0.7635(5) 0.0890(4) 0.3920(4) 0.0436(16) Uani 1 1 d .
H19 H 0.7625 0.0926 0.4466 0.052 Uiso 1 1 calc R
C20 C 0.8268(5) 0.1585(4) 0.3858(4) 0.0396(15) Uani 1 1 d .
H20 H 0.8676 0.2087 0.4375 0.047 Uiso 1 1 calc R
C21 C 0.6202(5) -0.0580(4) 0.3181(4) 0.0366(14) Uani 1 1 d .
C22 C 0.5773(6) -0.1457(5) 0.2500(5) 0.066(2) Uani 1 1 d .
H22A H 0.6032 -0.1639 0.2022 0.079 Uiso 1 1 calc R
C23 C 0.4968(6) -0.2048(5) 0.2537(5) 0.060(2) Uani 1 1 d .
H23A H 0.4714 -0.2634 0.2081 0.072 Uiso 1 1 calc R
C24 C 0.4933(5) -0.1020(4) 0.3828(4) 0.0416(16) Uani 1 1 d .
H24A H 0.4655 -0.0864 0.4295 0.050 Uiso 1 1 calc R
C25 C 0.5757(5) -0.0370(4) 0.3857(4) 0.0414(16) Uani 1 1 d .
H25A H 0.6006 0.0205 0.4330 0.050 Uiso 1 1 calc R
C26 C 0.8990(4) 0.1757(3) 0.1120(3) 0.0221(11) Uani 1 1 d .
C27 C 0.8256(4) 0.1086(3) 0.0245(3) 0.0248(12) Uani 1 1 d .
C28 C 0.8648(4) 0.0514(4) -0.0375(3) 0.0292(13) Uani 1 1 d .
H28 H 0.9387 0.0561 -0.0252 0.035 Uiso 1 1 calc R
C29 C 0.7949(4) -0.0135(4) -0.1185(4) 0.0298(13) Uani 1 1 d .
C30 C 0.6842(4) -0.0172(4) -0.1412(4) 0.0321(13) Uani 1 1 d .
C31 C 0.6460(4) 0.0397(4) -0.0773(4) 0.0431(17) Uani 1 1 d .
H31 H 0.5724 0.0366 -0.0900 0.052 Uiso 1 1 calc R
C32 C 0.7141(4) 0.1007(4) 0.0042(4) 0.0375(15) Uani 1 1 d .
H32 H 0.6858 0.1368 0.0459 0.045 Uiso 1 1 calc R
C33 C 0.8412(4) -0.0864(4) -0.1752(4) 0.0341(14) Uani 1 1 d .
C34 C 0.6105(4) -0.0775(4) -0.2288(4) 0.0332(14) Uani 1 1 d .
C35 C 0.6305(4) -0.0758(4) -0.3034(4) 0.0378(15) Uani 1 1 d .
H35 H 0.6945 -0.0393 -0.2976 0.045 Uiso 1 1 calc R
C36 C 0.5585(5) -0.1266(4) -0.3849(4) 0.0352(14) Uani 1 1 d .
H36 H 0.5741 -0.1236 -0.4334 0.042 Uiso 1 1 calc R
C37 C 0.4626(4) -0.1825(3) -0.3966(3) 0.0250(12) Uani 1 1 d .
C38 C 0.4421(4) -0.1886(4) -0.3240(4) 0.0310(13) Uani 1 1 d .
H38 H 0.3799 -0.2286 -0.3312 0.037 Uiso 1 1 calc R
C39 C 0.5138(4) -0.1355(4) -0.2403(4) 0.0366(14) Uani 1 1 d .
H39 H 0.4979 -0.1383 -0.1918 0.044 Uiso 1 1 calc R
C40 C 0.3813(4) -0.2348(3) -0.4852(3) 0.0250(12) Uani 1 1 d .
C41 C 0.7920(4) 0.4079(4) 0.3772(3) 0.0285(12) Uani 1 1 d .
H41 H 0.8453 0.4193 0.4286 0.034 Uiso 1 1 calc R
C42 C 0.7208(4) 0.4635(4) 0.3821(4) 0.0345(14) Uani 1 1 d .
H42 H 0.7287 0.5125 0.4350 0.041 Uiso 1 1 calc R
C43 C 0.6356(4) 0.4463(4) 0.3072(4) 0.0296(13) Uani 1 1 d .
C44 C 0.6299(4) 0.3703(4) 0.2324(4) 0.0371(15) Uani 1 1 d .
H44 H 0.5738 0.3536 0.1811 0.044 Uiso 1 1 calc R
C45 C 0.7065(4) 0.3195(4) 0.2338(4) 0.0339(14) Uani 1 1 d .
H45 H 0.6999 0.2686 0.1826 0.041 Uiso 1 1 calc R
C46 C 0.5612(4) 0.5084(4) 0.3100(4) 0.0300(13) Uani 1 1 d .
C47 C 0.5930(4) 0.5999(4) 0.3704(4) 0.0364(14) Uani 1 1 d .
H47 H 0.6621 0.6228 0.4103 0.044 Uiso 1 1 calc R
C48 C 0.5236(4) 0.6560(4) 0.3713(4) 0.0355(14) Uani 1 1 d .
H48 H 0.5474 0.7168 0.4130 0.043 Uiso 1 1 calc R
C49 C 0.3904(5) 0.5419(4) 0.2577(4) 0.0359(14) Uani 1 1 d .
H49 H 0.3209 0.5216 0.2186 0.043 Uiso 1 1 calc R
C50 C 0.4547(4) 0.4790(4) 0.2521(4) 0.0341(14) Uani 1 1 d .
H50 H 0.4282 0.4182 0.2109 0.041 Uiso 1 1 calc R
C51 C 1.2679(4) 0.4438(4) 0.3821(4) 0.0422(16) Uani 1 1 d .
H51 H 1.2073 0.4675 0.3722 0.051 Uiso 1 1 calc R
C52 C 1.3603(4) 0.5017(4) 0.4453(4) 0.0356(15) Uani 1 1 d .
H52 H 1.3618 0.5636 0.4751 0.043 Uiso 1 1 calc R
C53 C 1.4496(4) 0.4702(3) 0.4649(4) 0.0261(12) Uani 1 1 d .
C54 C 1.4428(5) 0.3787(4) 0.4148(4) 0.0523(19) Uani 1 1 d .
H54 H 1.5024 0.3538 0.4247 0.063 Uiso 1 1 calc R
C55 C 1.3486(5) 0.3240(4) 0.3505(5) 0.055(2) Uani 1 1 d .
H55 H 1.3470 0.2628 0.3176 0.067 Uiso 1 1 calc R
C100 C 0.8311(5) 0.3354(4) 0.0136(4) 0.0392(15) Uani 1 1 d .
H100 H 0.8187 0.2716 -0.0095 0.047 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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
O7 Ni1 O3 177.11(14) . 2_766
O7 Ni1 O13 92.28(13) . .
O3 Ni1 O13 88.68(13) 2_766 .
O7 Ni1 N3 88.59(15) . .
O3 Ni1 N3 90.21(15) 2_766 .
O13 Ni1 N3 174.80(15) . .
O7 Ni1 N1 89.26(16) . .
O3 Ni1 N1 93.43(16) 2_766 .
O13 Ni1 N1 92.03(15) . .
N3 Ni1 N1 93.10(16) . .
O7 Ni1 O1 84.72(13) . .
O3 Ni1 O1 92.85(13) 2_766 .
O13 Ni1 O1 77.05(12) . .
N3 Ni1 O1 97.93(14) . .
N1 Ni1 O1 167.27(14) . .
O8 Ni2 O10 85.88(14) . 2_755
O8 Ni2 N5 174.41(16) . .
O10 Ni2 N5 91.29(16) 2_755 .
O8 Ni2 O13 89.35(14) . .
O10 Ni2 O13 91.58(14) 2_755 .
N5 Ni2 O13 95.56(16) . .
O8 Ni2 O14 87.45(15) . .
O10 Ni2 O14 90.42(15) 2_755 .
N5 Ni2 O14 87.75(17) . .
O13 Ni2 O14 176.09(15) . .
O8 Ni2 O1 91.43(13) . .
O10 Ni2 O1 171.11(14) 2_755 .
N5 Ni2 O1 92.06(15) . .
O13 Ni2 O1 79.89(12) . .
O14 Ni2 O1 97.94(14) . .
O8 Ni2 H4W 65.3 . .
O10 Ni2 H4W 88.9 2_755 .
N5 Ni2 H4W 109.8 . .
O13 Ni2 H4W 154.6 . .
O14 Ni2 H4W 22.1 . .
O1 Ni2 H4W 97.7 . .
O6 Ni3 O12 176.97(15) 2_655 1_556
O6 Ni3 O15 89.41(15) 2_655 .
O12 Ni3 O15 88.88(14) 1_556 .
O6 Ni3 N2 94.90(17) 2_655 .
O12 Ni3 N2 87.07(16) 1_556 .
O15 Ni3 N2 172.42(16) . .
O6 Ni3 N4 87.18(16) 2_655 1_545
O12 Ni3 N4 90.53(17) 1_556 1_545
O15 Ni3 N4 96.28(16) . 1_545
N2 Ni3 N4 90.17(17) . 1_545
O6 Ni3 O16 93.82(15) 2_655 .
O12 Ni3 O16 88.58(15) 1_556 .
O15 Ni3 O16 86.72(16) . .
N2 Ni3 O16 86.77(18) . .
N4 Ni3 O16 176.85(17) 1_545 .
O6 Ni3 H8W 115.3 2_655 .
O12 Ni3 H8W 67.1 1_556 .
O15 Ni3 H8W 86.3 . .
N2 Ni3 H8W 86.2 . .
N4 Ni3 H8W 157.4 1_545 .
O16 Ni3 H8W 21.5 . .
C1 O1 Ni2 122.5(3) . .
C1 O1 Ni1 141.1(3) . .
Ni2 O1 Ni1 93.78(13) . .
C14 O3 Ni1 129.2(3) . 2_766
C15 O6 Ni3 128.0(4) . 2_655
C26 O7 Ni1 131.4(3) . .
C26 O8 Ni2 128.9(3) . .
C33 O10 Ni2 124.1(3) . 2_755
C40 O12 Ni3 131.3(3) . 1_554
Ni2 O13 Ni1 101.52(15) . .
Ni2 O13 H1W 109.9 . .
Ni1 O13 H1W 101.4 . .
Ni2 O13 H2W 115.9 . .
Ni1 O13 H2W 109.3 . .
H1W O13 H2W 116.7 . .
Ni2 O14 H3W 109.4 . .
Ni2 O14 H4W 45.8 . .
H3W O14 H4W 102.5 . .
Ni3 O15 H5W 109.5 . .
Ni3 O15 H6W 96.3 . .
H5W O15 H6W 115.4 . .
Ni3 O16 H7W 98.1 . .
Ni3 O16 H8W 44.9 . .
H7W O16 H8W 142.2 . .
H9W O17 H10W 116.1 . .
H11W O18 H12W 59.5 . .
H13W O19 H14W 142.2 . .
C20 N1 C16 115.0(5) . .
C20 N1 Ni1 123.5(4) . .
C16 N1 Ni1 121.4(4) . .
C24 N2 C23 116.5(5) . .
C24 N2 Ni3 118.7(4) . .
C23 N2 Ni3 124.8(4) . .
C41 N3 C45 115.7(5) . .
C41 N3 Ni1 120.9(4) . .
C45 N3 Ni1 123.3(4) . .
C49 N4 C48 116.0(5) . .
C49 N4 Ni3 124.7(4) . 1_565
C48 N4 Ni3 119.3(4) . 1_565
C55 N5 C51 115.7(5) . .
C55 N5 Ni2 122.4(4) . .
C51 N5 Ni2 121.6(4) . .
O2 C1 O1 123.4(4) . .
O2 C1 C2 115.4(4) . .
O1 C1 C2 120.9(4) . .
C3 C2 C7 121.3(5) . .
C3 C2 C1 119.0(5) . .
C7 C2 C1 119.3(4) . .
C2 C3 C4 119.9(5) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 118.9(5) . .
C5 C4 C14 120.1(5) . .
C3 C4 C14 120.9(5) . .
C6 C5 C4 120.6(5) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C7 122.2(6) . .
C5 C6 H6 118.9 . .
C7 C6 H6 118.9 . .
C6 C7 C2 117.0(5) . .
C6 C7 C8 122.0(5) . .
C2 C7 C8 121.0(5) . .
C9 C8 C13 117.0(5) . .
C9 C8 C7 123.0(5) . .
C13 C8 C7 120.0(5) . .
C10 C9 C8 121.7(6) . .
C10 C9 H9 119.1 . .
C8 C9 H9 119.1 . .
C9 C10 C11 120.1(6) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C100 C11 C10 118.0(5) . .
C100 C11 C15 119.4(5) . .
C10 C11 C15 122.5(5) . .
C100 C13 C8 120.0(5) . .
C100 C13 H13 120.0 . .
C8 C13 H13 120.0 . .
O4 C14 O3 125.6(5) . .
O4 C14 C4 117.3(5) . .
O3 C14 C4 117.1(4) . .
O5 C15 O6 124.4(6) . .
O5 C15 C11 117.5(6) . .
O6 C15 C11 118.0(5) . .
N1 C16 C17 125.7(6) . .
N1 C16 H16A 117.2 . .
C17 C16 H16A 117.2 . .
C16 C17 C18 118.4(6) . .
C16 C17 H17 120.8 . .
C18 C17 H17 120.8 . .
C19 C18 C17 117.0(5) . .
C19 C18 C21 122.3(6) . .
C17 C18 C21 120.5(6) . .
C20 C19 C18 119.6(6) . .
C20 C19 H19 120.2 . .
C18 C19 H19 120.2 . .
N1 C20 C19 124.1(6) . .
N1 C20 H20 117.9 . .
C19 C20 H20 117.9 . .
C25 C21 C22 115.9(5) . .
C25 C21 C18 120.2(5) . .
C22 C21 C18 123.7(5) . .
C23 C22 C21 119.7(6) . .
C23 C22 H22A 120.2 . .
C21 C22 H22A 120.2 . .
N2 C23 C22 124.5(6) . .
N2 C23 H23A 117.8 . .
C22 C23 H23A 117.8 . .
N2 C24 C25 123.5(6) . .
N2 C24 H24A 118.3 . .
C25 C24 H24A 118.3 . .
C21 C25 C24 120.0(6) . .
C21 C25 H25A 120.0 . .
C24 C25 H25A 120.0 . .
O8 C26 O7 126.4(5) . .
O8 C26 C27 117.0(4) . .
O7 C26 C27 116.6(4) . .
C28 C27 C32 118.5(5) . .
C28 C27 C26 121.2(4) . .
C32 C27 C26 120.3(4) . .
C27 C28 C29 120.9(5) . .
C27 C28 H28 119.6 . .
C29 C28 H28 119.6 . .
C28 C29 C30 120.6(5) . .
C28 C29 C33 117.5(5) . .
C30 C29 C33 121.4(5) . .
C31 C30 C29 117.4(5) . .
C31 C30 C34 120.6(5) . .
C29 C30 C34 122.0(5) . .
C32 C31 C30 121.9(5) . .
C32 C31 H31 119.0 . .
C30 C31 H31 119.0 . .
C31 C32 C27 120.4(5) . .
C31 C32 H32 119.8 . .
C27 C32 H32 119.8 . .
O10 C33 O9 126.2(5) . .
O10 C33 C29 116.0(5) . .
O9 C33 C29 117.8(5) . .
C35 C34 C39 117.7(5) . .
C35 C34 C30 121.2(5) . .
C39 C34 C30 121.1(5) . .
C36 C35 C34 121.6(5) . .
C36 C35 H35 119.2 . .
C34 C35 H35 119.2 . .
C35 C36 C37 121.1(5) . .
C35 C36 H36 119.5 . .
C37 C36 H36 119.5 . .
C36 C37 C38 118.8(5) . .
C36 C37 C40 121.3(5) . .
C38 C37 C40 119.9(5) . .
C37 C38 C39 120.5(5) . .
C37 C38 H38 119.7 . .
C39 C38 H38 119.7 . .
C38 C39 C34 120.2(6) . .
C38 C39 H39 119.9 . .
C34 C39 H39 119.9 . .
O11 C40 O12 124.6(5) . .
O11 C40 C37 119.4(5) . .
O12 C40 C37 116.0(4) . .
N3 C41 C42 124.7(5) . .
N3 C41 H41 117.6 . .
C42 C41 H41 117.6 . .
C41 C42 C43 119.9(5) . .
C41 C42 H42 120.1 . .
C43 C42 H42 120.1 . .
C44 C43 C42 115.4(5) . .
C44 C43 C46 124.0(5) . .
C42 C43 C46 120.7(5) . .
C45 C44 C43 120.4(5) . .
C45 C44 H44 119.8 . .
C43 C44 H44 119.8 . .
N3 C45 C44 123.7(5) . .
N3 C45 H45 118.1 . .
C44 C45 H45 118.1 . .
C47 C46 C50 116.3(5) . .
C47 C46 C43 121.2(5) . .
C50 C46 C43 122.5(5) . .
C48 C47 C46 120.2(5) . .
C48 C47 H47 119.9 . .
C46 C47 H47 119.9 . .
N4 C48 C47 124.3(5) . .
N4 C48 H48 117.9 . .
C47 C48 H48 117.9 . .
N4 C49 C50 124.1(5) . .
N4 C49 H49 118.0 . .
C50 C49 H49 118.0 . .
C49 C50 C46 119.1(5) . .
C49 C50 H50 120.5 . .
C46 C50 H50 120.5 . .
N5 C51 C52 123.4(5) . .
N5 C51 H51 118.3 . .
C52 C51 H51 118.3 . .
C53 C52 C51 120.8(5) . .
C53 C52 H52 119.6 . .
C51 C52 H52 119.6 . .
C52 C53 C54 116.1(5) . .
C52 C53 C53 122.6(6) . 2_866
C54 C53 C53 121.2(6) . 2_866
C55 C54 C53 120.6(6) . .
C55 C54 H54 119.7 . .
C53 C54 H54 119.7 . .
N5 C55 C54 123.3(5) . .
N5 C55 H55 118.4 . .
C54 C55 H55 118.4 . .
C11 C100 C13 123.1(5) . .
C11 C100 H100 118.4 . .
C13 C100 H100 118.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O7 2.005(3) .
Ni1 O3 2.063(3) 2_766
Ni1 O13 2.082(3) .
Ni1 N3 2.113(4) .
Ni1 N1 2.115(4) .
Ni1 O1 2.263(3) .
Ni2 O8 2.032(3) .
Ni2 O10 2.035(3) 2_755
Ni2 N5 2.074(4) .
Ni2 O13 2.074(3) .
Ni2 O14 2.095(4) .
Ni2 O1 2.146(3) .
Ni2 H4W 1.6206 .
Ni3 O6 2.037(4) 2_655
Ni3 O12 2.054(3) 1_556
Ni3 O15 2.070(3) .
Ni3 N2 2.094(4) .
Ni3 N4 2.109(4) 1_545
Ni3 O16 2.121(4) .
Ni3 H8W 1.6332 .
O1 C1 1.269(6) .
O2 C1 1.247(6) .
O3 C14 1.267(6) .
O3 Ni1 2.063(3) 2_766
O4 C14 1.249(6) .
O5 C15 1.227(7) .
O6 C15 1.251(7) .
O6 Ni3 2.036(4) 2_655
O7 C26 1.259(6) .
O8 C26 1.252(6) .
O9 C33 1.277(6) .
O10 C33 1.251(6) .
O10 Ni2 2.035(3) 2_755
O11 C40 1.255(6) .
O12 C40 1.268(6) .
O12 Ni3 2.054(3) 1_554
O13 H1W 0.8544 .
O13 H2W 0.8680 .
O14 H3W 0.8200 .
O14 H4W 0.8510 .
O15 H5W 0.8200 .
O15 H6W 0.8536 .
O16 H7W 0.8492 .
O16 H8W 0.8489 .
O17 H9W 0.8499 .
O17 H10W 0.7734 .
O18 H11W 0.8507 .
O18 H12W 0.8500 .
O19 H13W 0.8486 .
O19 H14W 0.8508 .
N1 C20 1.327(7) .
N1 C16 1.339(7) .
N2 C24 1.315(7) .
N2 C23 1.324(7) .
N3 C41 1.319(6) .
N3 C45 1.344(7) .
N4 C49 1.327(7) .
N4 C48 1.355(7) .
N4 Ni3 2.109(4) 1_565
N5 C55 1.322(7) .
N5 C51 1.349(7) .
C1 C2 1.509(7) .
C2 C3 1.380(7) .
C2 C7 1.411(7) .
C3 C4 1.405(7) .
C3 H3 0.9300 .
C4 C5 1.390(7) .
C4 C14 1.519(7) .
C5 C6 1.363(7) .
C5 H5 0.9300 .
C6 C7 1.396(7) .
C6 H6 0.9300 .
C7 C8 1.475(7) .
C8 C9 1.395(8) .
C8 C13 1.410(7) .
C9 C10 1.388(8) .
C9 H9 0.9300 .
C10 C11 1.393(8) .
C10 H10 0.9300 .
C11 C100 1.362(8) .
C11 C15 1.500(8) .
C13 C100 1.371(8) .
C13 H13 0.9300 .
C16 C17 1.350(8) .
C16 H16A 0.9300 .
C17 C18 1.395(8) .
C17 H17 0.9300 .
C18 C19 1.377(8) .
C18 C21 1.491(8) .
C19 C20 1.372(8) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C25 1.383(8) .
C21 C22 1.394(8) .
C22 C23 1.371(8) .
C22 H22A 0.9300 .
C23 H23A 0.9300 .
C24 C25 1.395(8) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 C27 1.488(7) .
C27 C28 1.379(7) .
C27 C32 1.400(7) .
C28 C29 1.398(7) .
C28 H28 0.9300 .
C29 C30 1.401(7) .
C29 C33 1.517(7) .
C30 C31 1.389(7) .
C30 C34 1.466(7) .
C31 C32 1.378(7) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C34 C35 1.391(8) .
C34 C39 1.412(8) .
C35 C36 1.365(8) .
C35 H35 0.9300 .
C36 C37 1.385(7) .
C36 H36 0.9300 .
C37 C38 1.388(7) .
C37 C40 1.495(7) .
C38 C39 1.393(7) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C41 C42 1.365(7) .
C41 H41 0.9300 .
C42 C43 1.405(7) .
C42 H42 0.9300 .
C43 C44 1.387(7) .
C43 C46 1.475(7) .
C44 C45 1.371(7) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C46 C47 1.388(7) .
C46 C50 1.414(7) .
C47 C48 1.357(7) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 C50 1.386(7) .
C49 H49 0.9300 .
C50 H50 0.9300 .
C51 C52 1.367(7) .
C51 H51 0.9300 .
C52 C53 1.352(7) .
C52 H52 0.9300 .
C53 C54 1.379(7) .
C53 C53 1.483(10) 2_866
C54 C55 1.375(8) .
C54 H54 0.9300 .
C55 H55 0.9300 .
C100 H100 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O19 H14W O17 0.85 1.62 2.410(16) 153.7 .
O19 H13W O9 0.85 1.94 2.786(13) 179.9 1_456
O18 H12W O16 0.85 1.90 2.754(16) 178.7 1_565
O18 H11W O15 0.85 2.26 3.111(19) 179.5 1_565
O17 H10W O5 0.77 2.58 3.268(13) 149.2 1_456
O17 H9W O14 0.85 2.11 2.960(11) 178.3 1_456
O16 H8W O12 0.85 2.07 2.916(6) 179.3 1_556
O16 H7W O5 0.85 1.78 2.587(6) 157.0 2_655
O15 H6W O11 0.85 1.82 2.660(5) 170.3 1_556
O15 H5W O2 0.82 2.04 2.816(5) 159.0 1_445
O14 H4W O8 0.85 2.00 2.852(5) 179.4 .
O14 H3W O2 0.82 1.97 2.656(5) 140.5 .
O13 H2W O4 0.87 1.73 2.544(5) 155.4 2_766
O13 H1W O9 0.85 1.96 2.598(5) 130.9 2_755
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O8 Ni2 O1 C1 -96.3(4) . .
O10 Ni2 O1 C1 -168.6(8) 2_755 .
N5 Ni2 O1 C1 79.4(4) . .
O13 Ni2 O1 C1 174.6(4) . .
O14 Ni2 O1 C1 -8.7(4) . .
O8 Ni2 O1 Ni1 68.99(14) . .
O10 Ni2 O1 Ni1 -3.3(10) 2_755 .
N5 Ni2 O1 Ni1 -115.37(16) . .
O13 Ni2 O1 Ni1 -20.09(13) . .
O14 Ni2 O1 Ni1 156.61(14) . .
O7 Ni1 O1 C1 86.7(5) . .
O3 Ni1 O1 C1 -91.8(5) 2_766 .
O13 Ni1 O1 C1 -179.8(5) . .
N3 Ni1 O1 C1 -1.2(5) . .
N1 Ni1 O1 C1 148.7(7) . .
O7 Ni1 O1 Ni2 -73.35(14) . .
O3 Ni1 O1 Ni2 108.21(14) 2_766 .
O13 Ni1 O1 Ni2 20.22(13) . .
N3 Ni1 O1 Ni2 -161.18(15) . .
N1 Ni1 O1 Ni2 -11.3(8) . .
O3 Ni1 O7 C26 88(3) 2_766 .
O13 Ni1 O7 C26 -21.4(4) . .
N3 Ni1 O7 C26 153.5(4) . .
N1 Ni1 O7 C26 -113.4(4) . .
O1 Ni1 O7 C26 55.4(4) . .
O10 Ni2 O8 C26 134.4(4) 2_755 .
N5 Ni2 O8 C26 -165.8(16) . .
O13 Ni2 O8 C26 42.7(4) . .
O14 Ni2 O8 C26 -135.0(4) . .
O1 Ni2 O8 C26 -37.2(4) . .
O8 Ni2 O13 Ni1 -69.23(15) . .
O10 Ni2 O13 Ni1 -155.10(15) 2_755 .
N5 Ni2 O13 Ni1 113.45(16) . .
O14 Ni2 O13 Ni1 -34(2) . .
O1 Ni2 O13 Ni1 22.34(14) . .
O7 Ni1 O13 Ni2 62.70(15) . .
O3 Ni1 O13 Ni2 -114.58(15) 2_766 .
N3 Ni1 O13 Ni2 -36.8(18) . .
N1 Ni1 O13 Ni2 152.03(17) . .
O1 Ni1 O13 Ni2 -21.35(13) . .
O7 Ni1 N1 C20 -170.8(5) . .
O3 Ni1 N1 C20 8.1(5) 2_766 .
O13 Ni1 N1 C20 96.9(5) . .
N3 Ni1 N1 C20 -82.3(5) . .
O1 Ni1 N1 C20 127.5(7) . .
O7 Ni1 N1 C16 5.5(5) . .
O3 Ni1 N1 C16 -175.6(5) 2_766 .
O13 Ni1 N1 C16 -86.8(5) . .
N3 Ni1 N1 C16 94.0(5) . .
O1 Ni1 N1 C16 -56.1(9) . .
O6 Ni3 N2 C24 152.0(4) 2_655 .
O12 Ni3 N2 C24 -30.3(4) 1_556 .
O15 Ni3 N2 C24 27.5(15) . .
N4 Ni3 N2 C24 -120.8(5) 1_545 .
O16 Ni3 N2 C24 58.5(4) . .
O6 Ni3 N2 C23 -29.0(6) 2_655 .
O12 Ni3 N2 C23 148.7(6) 1_556 .
O15 Ni3 N2 C23 -153.5(11) . .
N4 Ni3 N2 C23 58.2(6) 1_545 .
O16 Ni3 N2 C23 -122.6(6) . .
O7 Ni1 N3 C41 -169.3(4) . .
O3 Ni1 N3 C41 8.1(4) 2_766 .
O13 Ni1 N3 C41 -69.6(18) . .
N1 Ni1 N3 C41 101.6(4) . .
O1 Ni1 N3 C41 -84.8(4) . .
O7 Ni1 N3 C45 6.7(4) . .
O3 Ni1 N3 C45 -176.0(4) 2_766 .
O13 Ni1 N3 C45 106.4(17) . .
N1 Ni1 N3 C45 -82.5(4) . .
O1 Ni1 N3 C45 91.1(4) . .
O8 Ni2 N5 C55 -62.0(19) . .
O10 Ni2 N5 C55 -2.4(5) 2_755 .
O13 Ni2 N5 C55 89.4(5) . .
O14 Ni2 N5 C55 -92.7(5) . .
O1 Ni2 N5 C55 169.4(5) . .
O8 Ni2 N5 C51 111.6(17) . .
O10 Ni2 N5 C51 171.2(5) 2_755 .
O13 Ni2 N5 C51 -97.1(5) . .
O14 Ni2 N5 C51 80.8(5) . .
O1 Ni2 N5 C51 -17.0(5) . .
Ni2 O1 C1 O2 -7.0(7) . .
Ni1 O1 C1 O2 -163.2(3) . .
Ni2 O1 C1 C2 178.9(3) . .
Ni1 O1 C1 C2 22.7(8) . .
O2 C1 C2 C3 -112.6(5) . .
O1 C1 C2 C3 61.9(7) . .
O2 C1 C2 C7 60.5(6) . .
O1 C1 C2 C7 -124.9(5) . .
C7 C2 C3 C4 -2.8(8) . .
C1 C2 C3 C4 170.3(4) . .
C2 C3 C4 C5 1.0(8) . .
C2 C3 C4 C14 178.1(5) . .
C3 C4 C5 C6 0.3(8) . .
C14 C4 C5 C6 -176.7(5) . .
C4 C5 C6 C7 0.0(9) . .
C5 C6 C7 C2 -1.6(8) . .
C5 C6 C7 C8 175.8(5) . .
C3 C2 C7 C6 3.0(7) . .
C1 C2 C7 C6 -170.0(5) . .
C3 C2 C7 C8 -174.4(5) . .
C1 C2 C7 C8 12.5(7) . .
C6 C7 C8 C9 47.1(8) . .
C2 C7 C8 C9 -135.6(6) . .
C6 C7 C8 C13 -134.6(6) . .
C2 C7 C8 C13 42.7(8) . .
C13 C8 C9 C10 3.1(9) . .
C7 C8 C9 C10 -178.6(5) . .
C8 C9 C10 C11 -3.2(10) . .
C9 C10 C11 C100 1.4(9) . .
C9 C10 C11 C15 178.5(6) . .
C9 C8 C13 C100 -1.4(8) . .
C7 C8 C13 C100 -179.7(5) . .
Ni1 O3 C14 O4 -15.3(8) 2_766 .
Ni1 O3 C14 C4 163.9(3) 2_766 .
C5 C4 C14 O4 12.3(8) . .
C3 C4 C14 O4 -164.7(5) . .
C5 C4 C14 O3 -166.9(5) . .
C3 C4 C14 O3 16.1(7) . .
Ni3 O6 C15 O5 1.7(11) 2_655 .
Ni3 O6 C15 C11 -173.8(4) 2_655 .
C100 C11 C15 O5 -37.0(10) . .
C10 C11 C15 O5 146.0(8) . .
C100 C11 C15 O6 138.9(6) . .
C10 C11 C15 O6 -38.1(9) . .
C20 N1 C16 C17 3.7(10) . .
Ni1 N1 C16 C17 -172.9(6) . .
N1 C16 C17 C18 -1.0(11) . .
C16 C17 C18 C19 -2.7(10) . .
C16 C17 C18 C21 172.6(6) . .
C17 C18 C19 C20 3.4(9) . .
C21 C18 C19 C20 -171.8(5) . .
C16 N1 C20 C19 -3.0(9) . .
Ni1 N1 C20 C19 173.6(4) . .
C18 C19 C20 N1 -0.5(10) . .
C19 C18 C21 C25 24.1(9) . .
C17 C18 C21 C25 -151.0(6) . .
C19 C18 C21 C22 -162.0(7) . .
C17 C18 C21 C22 23.0(10) . .
C25 C21 C22 C23 -0.7(11) . .
C18 C21 C22 C23 -174.9(7) . .
C24 N2 C23 C22 -2.6(11) . .
Ni3 N2 C23 C22 178.4(6) . .
C21 C22 C23 N2 2.0(12) . .
C23 N2 C24 C25 2.1(9) . .
Ni3 N2 C24 C25 -178.8(5) . .
C22 C21 C25 C24 0.2(9) . .
C18 C21 C25 C24 174.6(6) . .
N2 C24 C25 C21 -1.0(10) . .
Ni2 O8 C26 O7 2.7(8) . .
Ni2 O8 C26 C27 -175.6(3) . .
Ni1 O7 C26 O8 -16.2(8) . .
Ni1 O7 C26 C27 162.0(3) . .
O8 C26 C27 C28 15.6(8) . .
O7 C26 C27 C28 -162.8(5) . .
O8 C26 C27 C32 -166.0(5) . .
O7 C26 C27 C32 15.6(8) . .
C32 C27 C28 C29 -0.5(9) . .
C26 C27 C28 C29 177.9(5) . .
C27 C28 C29 C30 4.9(9) . .
C27 C28 C29 C33 -167.6(5) . .
C28 C29 C30 C31 -5.9(9) . .
C33 C29 C30 C31 166.3(6) . .
C28 C29 C30 C34 173.3(6) . .
C33 C29 C30 C34 -14.5(9) . .
C29 C30 C31 C32 2.7(10) . .
C34 C30 C31 C32 -176.5(6) . .
C30 C31 C32 C27 1.5(10) . .
C28 C27 C32 C31 -2.7(9) . .
C26 C27 C32 C31 178.9(6) . .
Ni2 O10 C33 O9 20.1(8) 2_755 .
Ni2 O10 C33 C29 -159.4(4) 2_755 .
C28 C29 C33 O10 117.0(6) . .
C30 C29 C33 O10 -55.4(8) . .
C28 C29 C33 O9 -62.6(8) . .
C30 C29 C33 O9 125.0(6) . .
C31 C30 C34 C35 126.6(6) . .
C29 C30 C34 C35 -52.6(9) . .
C31 C30 C34 C39 -49.8(9) . .
C29 C30 C34 C39 131.0(6) . .
C39 C34 C35 C36 1.5(9) . .
C30 C34 C35 C36 -175.0(5) . .
C34 C35 C36 C37 -0.5(9) . .
C35 C36 C37 C38 -2.1(9) . .
C35 C36 C37 C40 177.2(5) . .
C36 C37 C38 C39 3.6(8) . .
C40 C37 C38 C39 -175.7(5) . .
C37 C38 C39 C34 -2.6(9) . .
C35 C34 C39 C38 0.0(9) . .
C30 C34 C39 C38 176.5(5) . .
Ni3 O12 C40 O11 -15.2(8) 1_554 .
Ni3 O12 C40 C37 165.0(3) 1_554 .
C36 C37 C40 O11 164.5(5) . .
C38 C37 C40 O11 -16.2(8) . .
C36 C37 C40 O12 -15.6(7) . .
C38 C37 C40 O12 163.7(5) . .
C45 N3 C41 C42 -6.1(8) . .
Ni1 N3 C41 C42 170.2(4) . .
N3 C41 C42 C43 3.1(9) . .
C41 C42 C43 C44 1.4(8) . .
C41 C42 C43 C46 -176.8(5) . .
C42 C43 C44 C45 -2.6(8) . .
C46 C43 C44 C45 175.6(5) . .
C41 N3 C45 C44 4.8(8) . .
Ni1 N3 C45 C44 -171.4(4) . .
C43 C44 C45 N3 -0.6(9) . .
C44 C43 C46 C47 -152.6(6) . .
C42 C43 C46 C47 25.5(8) . .
C44 C43 C46 C50 27.1(9) . .
C42 C43 C46 C50 -154.8(5) . .
C50 C46 C47 C48 -0.5(8) . .
C43 C46 C47 C48 179.3(5) . .
C49 N4 C48 C47 0.9(9) . .
Ni3 N4 C48 C47 -177.2(5) 1_565 .
C46 C47 C48 N4 -0.6(9) . .
C48 N4 C49 C50 -0.1(9) . .
Ni3 N4 C49 C50 177.8(4) 1_565 .
N4 C49 C50 C46 -0.9(9) . .
C47 C46 C50 C49 1.1(8) . .
C43 C46 C50 C49 -178.6(5) . .
C55 N5 C51 C52 0.5(10) . .
Ni2 N5 C51 C52 -173.5(5) . .
N5 C51 C52 C53 -2.8(11) . .
C51 C52 C53 C54 3.1(10) . .
C51 C52 C53 C53 -177.8(7) . 2_866
C52 C53 C54 C55 -1.5(10) . .
C53 C53 C54 C55 179.4(7) 2_866 .
C51 N5 C55 C54 1.2(11) . .
Ni2 N5 C55 C54 175.1(6) . .
C53 C54 C55 N5 -0.7(12) . .
C10 C11 C100 C13 0.3(9) . .
C15 C11 C100 C13 -176.9(6) . .
C8 C13 C100 C11 -0.3(9) . .
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 -0.117 -0.117 0.383 780 104 ' '
