#------------------------------------------------------------------------------
#$Date: 2019-11-28 17:47:46 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244209 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/63/1556315.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_1556315
loop_
_publ_author_name
'Zhou, Zihong'
'Hao, Xiang'
'Redshaw, Carl'
'Chen, Langqiu'
'Sun, Wen-Hua'
_publ_section_title
;
 Nickel bis{4,6-dibenzhydryl-2-[(arylimino)methyl]phenoxylate} complexes:
 Synthesis, structures, and catalytic behaviour towards ethylene and
 norbornene
;
_journal_issue                   7
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              1340
_journal_paper_doi               10.1039/c2cy20028g
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C78 H56 F4 N2 Ni O2'
_chemical_formula_weight         1187.96
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/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                 110.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   47.225(9)
_cell_length_b                   16.333(3)
_cell_length_c                   17.278(4)
_cell_measurement_reflns_used    19101
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4717
_cell_measurement_theta_min      1.2562
_cell_volume                     12502(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '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  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34999
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6700
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4944
_exptl_crystal_size_max          0.2800
_exptl_crystal_size_mid          0.2200
_exptl_crystal_size_min          0.2000
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.674
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         10994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_gt           0.0974
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0864P)²+58.6397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2313
_refine_ls_wR_factor_ref         0.2436
_reflns_number_gt                9129
_reflns_number_total             10994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cy20028g.txt
_cod_data_source_block           Ni6
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        12503(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1556315
_refine_ls_r_factor_ref          0.1155
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'
'-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
Ni2 Ni 0.2500 0.7500 0.0000 0.0286(2) Uani 1 2 d S
F4 F 0.25194(6) 0.80284(17) 0.17760(18) 0.0375(7) Uani 1 1 d .
F3 F 0.18445(7) 0.59312(19) 0.04538(18) 0.0417(8) Uani 1 1 d .
Ni1 Ni 0.0000 0.24959(6) 0.2500 0.0360(3) Uani 1 2 d S
O2 O 0.26888(7) 0.67047(19) 0.0765(2) 0.0275(7) Uani 1 1 d .
O1 O 0.03708(7) 0.2549(2) 0.3334(2) 0.0344(8) Uani 1 1 d .
F1 F 0.00601(7) 0.3244(2) 0.0141(2) 0.0518(9) Uani 1 1 d .
F2 F -0.00221(8) 0.0892(2) 0.1607(2) 0.0540(9) Uani 1 1 d .
N2 N 0.21495(9) 0.7375(2) 0.0317(2) 0.0259(9) Uani 1 1 d .
N1 N 0.01906(9) 0.2452(3) 0.1684(2) 0.0316(10) Uani 1 1 d .
C1 C 0.06098(10) 0.2939(3) 0.3290(3) 0.0276(10) Uani 1 1 d .
C2 C 0.08351(10) 0.3193(3) 0.4040(3) 0.0266(10) Uani 1 1 d .
C75 C 0.21752(10) 0.7011(3) 0.1085(3) 0.0267(10) Uani 1 1 d .
C41 C 0.29783(10) 0.6599(3) 0.1153(3) 0.0263(10) Uani 1 1 d .
C46 C 0.32044(10) 0.6960(3) 0.0897(3) 0.0262(10) Uani 1 1 d .
C7 C 0.04538(10) 0.2774(3) 0.1773(3) 0.0268(10) Uani 1 1 d .
H7A H 0.0514 0.2796 0.1303 0.032 Uiso 1 1 calc R
C3 C 0.10851(10) 0.3609(3) 0.4001(3) 0.0263(10) Uani 1 1 d .
H3A H 0.1233 0.3784 0.4504 0.032 Uiso 1 1 calc R
C8 C 0.07956(10) 0.2998(3) 0.4858(3) 0.0287(11) Uani 1 1 d .
H8A H 0.0619 0.2617 0.4716 0.034 Uiso 1 1 calc R
C34 C 0.00323(11) 0.2074(3) 0.0911(3) 0.0323(11) Uani 1 1 d .
C79 C 0.23869(11) 0.7052(3) 0.2578(3) 0.0330(11) Uani 1 1 d .
H79A H 0.2513 0.7315 0.3066 0.040 Uiso 1 1 calc R
C49 C 0.39389(11) 0.6166(3) 0.2509(3) 0.0302(11) Uani 1 1 d .
H49A H 0.4055 0.6513 0.2247 0.036 Uiso 1 1 calc R
C48 C 0.28422(10) 0.5567(3) 0.2074(3) 0.0260(10) Uani 1 1 d .
H48A H 0.2646 0.5868 0.1845 0.031 Uiso 1 1 calc R
C45 C 0.35124(10) 0.6819(3) 0.1334(3) 0.0280(10) Uani 1 1 d .
H45A H 0.3659 0.7063 0.1145 0.034 Uiso 1 1 calc R
C63 C 0.40349(10) 0.6438(3) 0.3412(3) 0.0290(11) Uani 1 1 d .
C22 C 0.13994(11) 0.5170(3) 0.3514(3) 0.0313(11) Uani 1 1 d .
C4 C 0.11327(10) 0.3787(3) 0.3259(3) 0.0267(10) Uani 1 1 d .
C50 C 0.27978(11) 0.4742(3) 0.1629(3) 0.0279(10) Uani 1 1 d .
C80 C 0.23596(11) 0.7356(3) 0.1823(3) 0.0317(11) Uani 1 1 d .
C43 C 0.33809(10) 0.5962(3) 0.2265(3) 0.0284(10) Uani 1 1 d .
H43A H 0.3442 0.5617 0.2736 0.034 Uiso 1 1 calc R
C9 C 0.14172(10) 0.4266(3) 0.3295(3) 0.0280(11) Uani 1 1 d .
H9A H 0.1589 0.4021 0.3754 0.034 Uiso 1 1 calc R
C28 C 0.14960(10) 0.4182(3) 0.2516(3) 0.0294(11) Uani 1 1 d .
C77 C 0.20429(12) 0.5964(3) 0.1908(3) 0.0388(13) Uani 1 1 d .
H77A H 0.1934 0.5481 0.1934 0.047 Uiso 1 1 calc R
C42 C 0.30752(10) 0.6067(3) 0.1853(3) 0.0263(10) Uani 1 1 d .
C10 C 0.07060(10) 0.3733(3) 0.5268(3) 0.0317(11) Uani 1 1 d .
C64 C 0.38824(11) 0.7068(3) 0.3655(3) 0.0358(12) Uani 1 1 d .
H64A H 0.3703 0.7289 0.3267 0.043 Uiso 1 1 calc R
C5 C 0.09183(11) 0.3516(3) 0.2536(3) 0.0278(10) Uani 1 1 d .
H5A H 0.0947 0.3614 0.2026 0.033 Uiso 1 1 calc R
C6 C 0.06568(10) 0.3095(3) 0.2539(3) 0.0266(10) Uani 1 1 d .
C52 C 0.30008(13) 0.3460(3) 0.1380(3) 0.0396(13) Uani 1 1 d .
H52A H 0.3168 0.3097 0.1496 0.048 Uiso 1 1 calc R
C44 C 0.36058(10) 0.6331(3) 0.2034(3) 0.0277(10) Uani 1 1 d .
C51 C 0.30371(12) 0.4200(3) 0.1769(3) 0.0347(12) Uani 1 1 d .
H51A H 0.3230 0.4348 0.2143 0.042 Uiso 1 1 calc R
C76 C 0.20222(11) 0.6299(3) 0.1160(3) 0.0331(11) Uani 1 1 d .
C39 C -0.00778(12) 0.1283(3) 0.0882(3) 0.0394(13) Uani 1 1 d .
C69 C 0.40160(11) 0.5288(3) 0.2393(3) 0.0355(12) Uani 1 1 d .
C47 C 0.18748(11) 0.7593(3) -0.0148(3) 0.0286(11) Uani 1 1 d .
H47 H 0.1715 0.7436 0.0035 0.034 Uiso 1 1 calc R
C58 C 0.27769(12) 0.4815(3) 0.3281(3) 0.0333(11) Uani 1 1 d .
H58A H 0.2655 0.4431 0.2896 0.040 Uiso 1 1 calc R
C33 C 0.13365(11) 0.4611(3) 0.1800(3) 0.0341(12) Uani 1 1 d .
H33A H 0.1179 0.4972 0.1802 0.041 Uiso 1 1 calc R
C15 C 0.06878(13) 0.3655(4) 0.6050(4) 0.0460(14) Uani 1 1 d .
H15A H 0.0757 0.3164 0.6352 0.055 Uiso 1 1 calc R
C53 C 0.27248(14) 0.3235(4) 0.0823(4) 0.0486(15) Uani 1 1 d .
H53A H 0.2700 0.2719 0.0554 0.058 Uiso 1 1 calc R
C57 C 0.29065(11) 0.5465(3) 0.3000(3) 0.0299(11) Uani 1 1 d .
C78 C 0.22259(12) 0.6348(3) 0.2624(3) 0.0394(13) Uani 1 1 d .
H78A H 0.2242 0.6130 0.3147 0.047 Uiso 1 1 calc R
C17 C 0.12992(11) 0.2809(4) 0.6053(3) 0.0412(13) Uani 1 1 d .
H17A H 0.1293 0.3365 0.6210 0.049 Uiso 1 1 calc R
C68 C 0.42970(12) 0.6131(3) 0.4006(3) 0.0385(12) Uani 1 1 d .
H68A H 0.4404 0.5701 0.3859 0.046 Uiso 1 1 calc R
C21 C 0.10812(13) 0.1690(4) 0.5168(4) 0.0452(14) Uani 1 1 d .
H21A H 0.0921 0.1461 0.4722 0.054 Uiso 1 1 calc R
C35 C -0.00349(12) 0.2460(4) 0.0147(3) 0.0398(13) Uani 1 1 d .
C29 C 0.17285(12) 0.3675(3) 0.2505(4) 0.0399(13) Uani 1 1 d .
H29A H 0.1841 0.3378 0.2987 0.048 Uiso 1 1 calc R
C27 C 0.16613(13) 0.5634(4) 0.3740(4) 0.0463(14) Uani 1 1 d .
H27A H 0.1848 0.5384 0.3786 0.056 Uiso 1 1 calc R
C16 C 0.10643(11) 0.2498(3) 0.5397(3) 0.0341(12) Uani 1 1 d .
C59 C 0.28227(15) 0.4720(4) 0.4108(4) 0.0469(15) Uani 1 1 d .
H59A H 0.2731 0.4273 0.4284 0.056 Uiso 1 1 calc R
C70 C 0.39429(12) 0.4638(3) 0.2807(4) 0.0486(15) Uani 1 1 d .
H70A H 0.3856 0.4751 0.3216 0.058 Uiso 1 1 calc R
C67 C 0.44046(13) 0.6438(4) 0.4802(3) 0.0465(15) Uani 1 1 d .
H67A H 0.4583 0.6215 0.5192 0.056 Uiso 1 1 calc R
C31 C 0.16373(14) 0.4009(4) 0.1083(4) 0.0514(16) Uani 1 1 d .
H31A H 0.1685 0.3946 0.0595 0.062 Uiso 1 1 calc R
C65 C 0.39883(14) 0.7375(4) 0.4449(4) 0.0455(14) Uani 1 1 d .
H65A H 0.3880 0.7798 0.4602 0.055 Uiso 1 1 calc R
C66 C 0.42545(14) 0.7067(4) 0.5032(4) 0.0482(15) Uani 1 1 d .
H66A H 0.4330 0.7286 0.5574 0.058 Uiso 1 1 calc R
C61 C 0.31207(16) 0.5925(4) 0.4404(4) 0.0562(17) Uani 1 1 d .
H61A H 0.3236 0.6319 0.4791 0.067 Uiso 1 1 calc R
C71 C 0.39923(15) 0.3836(4) 0.2644(5) 0.0620(19) Uani 1 1 d .
H71A H 0.3943 0.3403 0.2942 0.074 Uiso 1 1 calc R
C38 C -0.02387(14) 0.0898(4) 0.0162(4) 0.0521(16) Uani 1 1 d .
H38A H -0.0311 0.0357 0.0171 0.063 Uiso 1 1 calc R
C60 C 0.29987(16) 0.5263(4) 0.4681(4) 0.0578(17) Uani 1 1 d .
H60A H 0.3036 0.5186 0.5253 0.069 Uiso 1 1 calc R
C23 C 0.11353(13) 0.5548(3) 0.3492(4) 0.0423(13) Uani 1 1 d .
H23A H 0.0954 0.5238 0.3352 0.051 Uiso 1 1 calc R
C36 C -0.01969(13) 0.2082(4) -0.0593(4) 0.0513(16) Uani 1 1 d .
H36A H -0.0239 0.2364 -0.1102 0.062 Uiso 1 1 calc R
C62 C 0.30784(13) 0.6023(3) 0.3580(3) 0.0403(13) Uani 1 1 d .
H62A H 0.3168 0.6476 0.3407 0.048 Uiso 1 1 calc R
C24 C 0.11307(15) 0.6374(4) 0.3670(4) 0.0577(17) Uani 1 1 d .
H24A H 0.0948 0.6625 0.3658 0.069 Uiso 1 1 calc R
C37 C -0.02943(14) 0.1298(4) -0.0576(4) 0.0580(18) Uani 1 1 d .
H37A H -0.0402 0.1027 -0.1079 0.070 Uiso 1 1 calc R
C55 C 0.24842(14) 0.3773(4) 0.0661(4) 0.0577(18) Uani 1 1 d .
H55A H 0.2293 0.3629 0.0271 0.069 Uiso 1 1 calc R
C56 C 0.25210(12) 0.4521(3) 0.1065(4) 0.0430(14) Uani 1 1 d .
H56A H 0.2354 0.4883 0.0953 0.052 Uiso 1 1 calc R
C13 C 0.04696(15) 0.4999(4) 0.5956(4) 0.0578(18) Uani 1 1 d .
H13A H 0.0385 0.5423 0.6185 0.069 Uiso 1 1 calc R
C30 C 0.17982(14) 0.3597(4) 0.1785(4) 0.0482(15) Uani 1 1 d .
H30A H 0.1960 0.3253 0.1784 0.058 Uiso 1 1 calc R
C32 C 0.14042(13) 0.4517(4) 0.1088(4) 0.0439(14) Uani 1 1 d .
H32A H 0.1290 0.4804 0.0601 0.053 Uiso 1 1 calc R
C14 C 0.05724(14) 0.4271(4) 0.6398(4) 0.0537(17) Uani 1 1 d .
H14A H 0.0562 0.4204 0.6934 0.064 Uiso 1 1 calc R
C11 C 0.06120(14) 0.4458(4) 0.4854(4) 0.0490(15) Uani 1 1 d .
H11A H 0.0628 0.4534 0.4325 0.059 Uiso 1 1 calc R
C26 C 0.16509(15) 0.6460(4) 0.3898(4) 0.0545(16) Uani 1 1 d .
H26A H 0.1830 0.6777 0.4035 0.065 Uiso 1 1 calc R
C19 C 0.15625(16) 0.1537(6) 0.6251(5) 0.070(2) Uani 1 1 d .
H19A H 0.1734 0.1214 0.6541 0.084 Uiso 1 1 calc R
C18 C 0.15433(14) 0.2327(5) 0.6488(4) 0.0594(19) Uani 1 1 d .
H18A H 0.1698 0.2546 0.6953 0.071 Uiso 1 1 calc R
C25 C 0.13885(15) 0.6828(4) 0.3862(4) 0.0536(16) Uani 1 1 d .
H25A H 0.1385 0.7397 0.3970 0.064 Uiso 1 1 calc R
C12 C 0.04924(16) 0.5087(4) 0.5201(4) 0.0585(18) Uani 1 1 d .
H12A H 0.0427 0.5581 0.4902 0.070 Uiso 1 1 calc R
C73 C 0.4190(3) 0.4293(6) 0.1648(7) 0.135(5) Uani 1 1 d .
H73A H 0.4277 0.4168 0.1243 0.162 Uiso 1 1 calc R
C72 C 0.4109(2) 0.3678(5) 0.2072(6) 0.089(3) Uani 1 1 d .
H72A H 0.4137 0.3124 0.1948 0.107 Uiso 1 1 calc R
C74 C 0.4140(2) 0.5111(5) 0.1823(5) 0.094(3) Uani 1 1 d .
H74A H 0.4196 0.5543 0.1535 0.112 Uiso 1 1 calc R
C20 C 0.13336(19) 0.1209(5) 0.5592(5) 0.068(2) Uani 1 1 d .
H20A H 0.1347 0.0659 0.5426 0.082 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
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'
F F 0.0171 0.0103 '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
O2 Ni2 O2 180.00(14) 7_565 .
O2 Ni2 N2 91.64(15) 7_565 .
O2 Ni2 N2 88.36(14) . .
O2 Ni2 N2 88.36(14) 7_565 7_565
O2 Ni2 N2 91.64(15) . 7_565
N2 Ni2 N2 180.0(3) . 7_565
O1 Ni1 O1 174.6(2) 2 .
O1 Ni1 N1 90.89(16) 2 2
O1 Ni1 N1 89.31(16) . 2
O1 Ni1 N1 89.31(16) 2 .
O1 Ni1 N1 90.89(16) . .
N1 Ni1 N1 175.7(3) 2 .
C41 O2 Ni2 128.2(3) . .
C1 O1 Ni1 125.2(3) . .
C47 N2 C75 115.5(4) . .
C47 N2 Ni2 124.1(3) . .
C75 N2 Ni2 120.4(3) . .
C7 N1 C34 116.9(4) . .
C7 N1 Ni1 124.6(3) . .
C34 N1 Ni1 118.5(3) . .
O1 C1 C6 123.3(4) . .
O1 C1 C2 118.2(4) . .
C6 C1 C2 118.5(4) . .
C3 C2 C1 118.7(4) . .
C3 C2 C8 122.0(4) . .
C1 C2 C8 119.4(4) . .
C80 C75 C76 115.5(4) . .
C80 C75 N2 120.7(4) . .
C76 C75 N2 123.7(4) . .
O2 C41 C46 123.4(4) . .
O2 C41 C42 119.0(4) . .
C46 C41 C42 117.5(4) . .
C45 C46 C41 121.0(4) . .
C45 C46 C47 118.1(4) . 7_565
C41 C46 C47 120.6(4) . 7_565
N1 C7 C6 123.9(4) . .
N1 C7 H7A 118.1 . .
C6 C7 H7A 118.1 . .
C2 C3 C4 123.7(4) . .
C2 C3 H3A 118.2 . .
C4 C3 H3A 118.2 . .
C2 C8 C16 109.6(4) . .
C2 C8 C10 114.1(4) . .
C16 C8 C10 116.3(4) . .
C2 C8 H8A 105.2 . .
C16 C8 H8A 105.2 . .
C10 C8 H8A 105.2 . .
C39 C34 C35 115.3(5) . .
C39 C34 N1 120.4(5) . .
C35 C34 N1 124.3(5) . .
C80 C79 C78 118.9(5) . .
C80 C79 H79A 120.6 . .
C78 C79 H79A 120.6 . .
C69 C49 C44 110.3(4) . .
C69 C49 C63 114.3(4) . .
C44 C49 C63 112.5(4) . .
C69 C49 H49A 106.4 . .
C44 C49 H49A 106.4 . .
C63 C49 H49A 106.4 . .
C42 C48 C50 109.4(4) . .
C42 C48 C57 114.9(4) . .
C50 C48 C57 111.9(4) . .
C42 C48 H48A 106.7 . .
C50 C48 H48A 106.7 . .
C57 C48 H48A 106.7 . .
C44 C45 C46 121.3(4) . .
C44 C45 H45A 119.4 . .
C46 C45 H45A 119.4 . .
C68 C63 C64 117.4(5) . .
C68 C63 C49 121.2(5) . .
C64 C63 C49 121.1(4) . .
C23 C22 C27 118.2(5) . .
C23 C22 C9 123.4(4) . .
C27 C22 C9 118.4(5) . .
C5 C4 C3 117.4(4) . .
C5 C4 C9 123.8(4) . .
C3 C4 C9 118.8(4) . .
C56 C50 C51 118.1(5) . .
C56 C50 C48 121.1(4) . .
C51 C50 C48 120.8(4) . .
F4 C80 C79 119.0(5) . .
F4 C80 C75 117.4(4) . .
C79 C80 C75 123.6(5) . .
C42 C43 C44 124.2(5) . .
C42 C43 H43A 117.9 . .
C44 C43 H43A 117.9 . .
C28 C9 C22 110.9(4) . .
C28 C9 C4 113.4(4) . .
C22 C9 C4 112.2(4) . .
C28 C9 H9A 106.6 . .
C22 C9 H9A 106.6 . .
C4 C9 H9A 106.6 . .
C29 C28 C33 118.6(5) . .
C29 C28 C9 120.3(5) . .
C33 C28 C9 121.1(4) . .
C76 C77 C78 118.5(5) . .
C76 C77 H77A 120.7 . .
C78 C77 H77A 120.7 . .
C43 C42 C41 118.8(4) . .
C43 C42 C48 121.5(4) . .
C41 C42 C48 119.4(4) . .
C11 C10 C15 117.9(5) . .
C11 C10 C8 121.8(5) . .
C15 C10 C8 120.0(5) . .
C65 C64 C63 121.1(5) . .
C65 C64 H64A 119.4 . .
C63 C64 H64A 119.4 . .
C4 C5 C6 121.3(4) . .
C4 C5 H5A 119.4 . .
C6 C5 H5A 119.4 . .
C1 C6 C5 120.4(4) . .
C1 C6 C7 120.8(4) . .
C5 C6 C7 118.6(4) . .
C51 C52 C53 120.5(5) . .
C51 C52 H52A 119.7 . .
C53 C52 H52A 119.7 . .
C45 C44 C43 117.0(4) . .
C45 C44 C49 121.9(4) . .
C43 C44 C49 121.0(4) . .
C52 C51 C50 121.5(5) . .
C52 C51 H51A 119.2 . .
C50 C51 H51A 119.2 . .
F3 C76 C77 119.3(5) . .
F3 C76 C75 117.5(4) . .
C77 C76 C75 123.2(5) . .
F2 C39 C38 119.7(5) . .
F2 C39 C34 117.2(5) . .
C38 C39 C34 123.1(6) . .
C74 C69 C70 117.7(6) . .
C74 C69 C49 119.3(5) . .
C70 C69 C49 122.8(5) . .
N2 C47 C46 126.0(4) . 7_565
N2 C47 H47 117.0 . .
C46 C47 H47 117.0 7_565 .
C59 C58 C57 121.1(5) . .
C59 C58 H58A 119.5 . .
C57 C58 H58A 119.5 . .
C32 C33 C28 120.9(5) . .
C32 C33 H33A 119.5 . .
C28 C33 H33A 119.5 . .
C14 C15 C10 121.6(6) . .
C14 C15 H15A 119.2 . .
C10 C15 H15A 119.2 . .
C52 C53 C55 118.9(5) . .
C52 C53 H53A 120.5 . .
C55 C53 H53A 120.5 . .
C62 C57 C58 117.8(5) . .
C62 C57 C48 122.5(4) . .
C58 C57 C48 119.7(4) . .
C77 C78 C79 120.2(5) . .
C77 C78 H78A 119.9 . .
C79 C78 H78A 119.9 . .
C16 C17 C18 121.2(6) . .
C16 C17 H17A 119.4 . .
C18 C17 H17A 119.4 . .
C67 C68 C63 121.7(5) . .
C67 C68 H68A 119.1 . .
C63 C68 H68A 119.1 . .
C16 C21 C20 120.4(6) . .
C16 C21 H21A 119.8 . .
C20 C21 H21A 119.8 . .
F1 C35 C36 119.4(5) . .
F1 C35 C34 117.8(5) . .
C36 C35 C34 122.8(6) . .
C28 C29 C30 119.9(5) . .
C28 C29 H29A 120.0 . .
C30 C29 H29A 120.0 . .
C26 C27 C22 120.0(6) . .
C26 C27 H27A 120.0 . .
C22 C27 H27A 120.0 . .
C17 C16 C21 118.4(5) . .
C17 C16 C8 124.5(5) . .
C21 C16 C8 116.9(5) . .
C60 C59 C58 120.9(5) . .
C60 C59 H59A 119.5 . .
C58 C59 H59A 119.5 . .
C71 C70 C69 122.1(7) . .
C71 C70 H70A 118.9 . .
C69 C70 H70A 118.9 . .
C66 C67 C68 120.4(5) . .
C66 C67 H67A 119.8 . .
C68 C67 H67A 119.8 . .
C30 C31 C32 119.3(6) . .
C30 C31 H31A 120.3 . .
C32 C31 H31A 120.3 . .
C64 C65 C66 120.6(5) . .
C64 C65 H65A 119.7 . .
C66 C65 H65A 119.7 . .
C67 C66 C65 118.7(6) . .
C67 C66 H66A 120.6 . .
C65 C66 H66A 120.6 . .
C62 C61 C60 121.3(6) . .
C62 C61 H61A 119.4 . .
C60 C61 H61A 119.4 . .
C72 C71 C70 119.1(8) . .
C72 C71 H71A 120.5 . .
C70 C71 H71A 120.5 . .
C39 C38 C37 119.5(6) . .
C39 C38 H38A 120.3 . .
C37 C38 H38A 120.2 . .
C59 C60 C61 118.3(6) . .
C59 C60 H60A 120.8 . .
C61 C60 H60A 120.8 . .
C22 C23 C24 120.9(5) . .
C22 C23 H23A 119.6 . .
C24 C23 H23A 119.6 . .
C37 C36 C35 118.7(6) . .
C37 C36 H36A 120.7 . .
C35 C36 H36A 120.7 . .
C61 C62 C57 120.6(5) . .
C61 C62 H62A 119.7 . .
C57 C62 H62A 119.7 . .
C25 C24 C23 120.1(6) . .
C25 C24 H24A 119.9 . .
C23 C24 H24A 119.9 . .
C36 C37 C38 120.6(6) . .
C36 C37 H37A 119.7 . .
C38 C37 H37A 119.7 . .
C53 C55 C56 120.3(5) . .
C53 C55 H55A 119.8 . .
C56 C55 H55A 119.8 . .
C50 C56 C55 120.5(5) . .
C50 C56 H56A 119.7 . .
C55 C56 H56A 119.7 . .
C12 C13 C14 119.0(6) . .
C12 C13 H13A 120.5 . .
C14 C13 H13A 120.5 . .
C31 C30 C29 121.1(5) . .
C31 C30 H30A 119.5 . .
C29 C30 H30A 119.5 . .
C31 C32 C33 120.1(6) . .
C31 C32 H32A 119.9 . .
C33 C32 H32A 119.9 . .
C15 C14 C13 119.7(6) . .
C15 C14 H14A 120.1 . .
C13 C14 H14A 120.1 . .
C10 C11 C12 120.8(6) . .
C10 C11 H11A 119.6 . .
C12 C11 H11A 119.6 . .
C25 C26 C27 121.1(6) . .
C25 C26 H26A 119.4 . .
C27 C26 H26A 119.4 . .
C18 C19 C20 120.0(6) . .
C18 C19 H19A 120.0 . .
C20 C19 H19A 120.0 . .
C19 C18 C17 120.3(7) . .
C19 C18 H18A 119.8 . .
C17 C18 H18A 119.8 . .
C26 C25 C24 119.6(6) . .
C26 C25 H25A 120.2 . .
C24 C25 H25A 120.2 . .
C13 C12 C11 120.8(6) . .
C13 C12 H12A 119.6 . .
C11 C12 H12A 119.6 . .
C72 C73 C74 118.9(8) . .
C72 C73 H73A 120.5 . .
C74 C73 H73A 120.5 . .
C71 C72 C73 121.6(8) . .
C71 C72 H72A 119.2 . .
C73 C72 H72A 119.2 . .
C69 C74 C73 120.5(8) . .
C69 C74 H74A 119.7 . .
C73 C74 H74A 119.7 . .
C19 C20 C21 119.6(7) . .
C19 C20 H20A 120.2 . .
C21 C20 H20A 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni2 O2 1.847(3) 7_565
Ni2 O2 1.847(3) .
Ni2 N2 1.926(4) .
Ni2 N2 1.926(4) 7_565
F4 C80 1.351(6) .
F3 C76 1.359(6) .
Ni1 O1 1.844(3) 2
Ni1 O1 1.844(3) .
Ni1 N1 1.918(4) 2
Ni1 N1 1.918(4) .
O2 C41 1.309(5) .
O1 C1 1.321(6) .
F1 C35 1.358(6) .
F2 C39 1.348(6) .
N2 C47 1.316(6) .
N2 C75 1.420(6) .
N1 C7 1.309(6) .
N1 C34 1.426(6) .
C1 C6 1.414(7) .
C1 C2 1.425(7) .
C2 C3 1.384(6) .
C2 C8 1.521(7) .
C75 C80 1.390(7) .
C75 C76 1.399(7) .
C41 C46 1.418(6) .
C41 C42 1.430(7) .
C46 C45 1.406(6) .
C46 C47 1.419(7) 7_565
C7 C6 1.438(7) .
C7 H7A 0.9500 .
C3 C4 1.407(7) .
C3 H3A 0.9500 .
C8 C16 1.525(7) .
C8 C10 1.527(7) .
C8 H8A 1.0000 .
C34 C39 1.386(8) .
C34 C35 1.398(8) .
C79 C80 1.360(7) .
C79 C78 1.396(8) .
C79 H79A 0.9500 .
C49 C69 1.510(7) .
C49 C44 1.526(6) .
C49 C63 1.532(7) .
C49 H49A 1.0000 .
C48 C42 1.521(6) .
C48 C50 1.530(7) .
C48 C57 1.532(7) .
C48 H48A 1.0000 .
C45 C44 1.388(7) .
C45 H45A 0.9500 .
C63 C68 1.398(7) .
C63 C64 1.401(7) .
C22 C23 1.380(7) .
C22 C27 1.387(7) .
C22 C9 1.534(7) .
C4 C5 1.381(7) .
C4 C9 1.537(6) .
C50 C56 1.381(7) .
C50 C51 1.389(7) .
C43 C42 1.382(6) .
C43 C44 1.394(7) .
C43 H43A 0.9500 .
C9 C28 1.522(7) .
C9 H9A 1.0000 .
C28 C29 1.380(7) .
C28 C33 1.393(7) .
C77 C76 1.374(7) .
C77 C78 1.390(8) .
C77 H77A 0.9500 .
C10 C11 1.375(8) .
C10 C15 1.389(7) .
C64 C65 1.382(8) .
C64 H64A 0.9500 .
C5 C6 1.415(7) .
C5 H5A 0.9500 .
C52 C51 1.364(7) .
C52 C53 1.375(8) .
C52 H52A 0.9500 .
C51 H51A 0.9500 .
C39 C38 1.367(8) .
C69 C74 1.341(9) .
C69 C70 1.388(8) .
C47 C46 1.419(7) 7_565
C47 H47 0.9500 .
C58 C59 1.376(7) .
C58 C57 1.394(7) .
C58 H58A 0.9500 .
C33 C32 1.384(8) .
C33 H33A 0.9500 .
C15 C14 1.377(8) .
C15 H15A 0.9500 .
C53 C55 1.386(8) .
C53 H53A 0.9500 .
C57 C62 1.389(7) .
C78 H78A 0.9500 .
C17 C16 1.380(8) .
C17 C18 1.383(8) .
C17 H17A 0.9500 .
C68 C67 1.385(8) .
C68 H68A 0.9500 .
C21 C16 1.388(8) .
C21 C20 1.404(9) .
C21 H21A 0.9500 .
C35 C36 1.387(8) .
C29 C30 1.399(8) .
C29 H29A 0.9500 .
C27 C26 1.381(8) .
C27 H27A 0.9500 .
C59 C60 1.374(9) .
C59 H59A 0.9500 .
C70 C71 1.377(9) .
C70 H70A 0.9500 .
C67 C66 1.382(8) .
C67 H67A 0.9500 .
C31 C30 1.365(9) .
C31 C32 1.382(9) .
C31 H31A 0.9500 .
C65 C66 1.404(8) .
C65 H65A 0.9500 .
C66 H66A 0.9500 .
C61 C62 1.377(8) .
C61 C60 1.386(9) .
C61 H61A 0.9500 .
C71 C72 1.312(11) .
C71 H71A 0.9500 .
C38 C37 1.375(10) .
C38 H38A 0.9500 .
C60 H60A 0.9500 .
C23 C24 1.386(8) .
C23 H23A 0.9500 .
C36 C37 1.365(9) .
C36 H36A 0.9500 .
C62 H62A 0.9500 .
C24 C25 1.364(9) .
C24 H24A 0.9500 .
C37 H37A 0.9500 .
C55 C56 1.388(8) .
C55 H55A 0.9500 .
C56 H56A 0.9500 .
C13 C12 1.354(9) .
C13 C14 1.405(10) .
C13 H13A 0.9500 .
C30 H30A 0.9500 .
C32 H32A 0.9500 .
C14 H14A 0.9500 .
C11 C12 1.403(8) .
C11 H11A 0.9500 .
C26 C25 1.359(9) .
C26 H26A 0.9500 .
C19 C18 1.366(11) .
C19 C20 1.378(11) .
C19 H19A 0.9500 .
C18 H18A 0.9500 .
C25 H25A 0.9500 .
C12 H12A 0.9500 .
C73 C72 1.373(13) .
C73 C74 1.407(11) .
C73 H73A 0.9500 .
C72 H72A 0.9500 .
C74 H74A 0.9500 .
C20 H20A 0.9500 .
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
O2 Ni2 O2 C41 8(64) 7_565 .
N2 Ni2 O2 C41 -154.1(4) . .
N2 Ni2 O2 C41 25.9(4) 7_565 .
O1 Ni1 O1 C1 -56.1(4) 2 .
N1 Ni1 O1 C1 -148.3(4) 2 .
N1 Ni1 O1 C1 36.0(4) . .
O2 Ni2 N2 C47 21.1(4) 7_565 .
O2 Ni2 N2 C47 -158.9(4) . .
N2 Ni2 N2 C47 53(100) 7_565 .
O2 Ni2 N2 C75 -160.4(4) 7_565 .
O2 Ni2 N2 C75 19.6(4) . .
N2 Ni2 N2 C75 -129(100) 7_565 .
O1 Ni1 N1 C7 146.4(4) 2 .
O1 Ni1 N1 C7 -28.2(4) . .
N1 Ni1 N1 C7 -120.9(4) 2 .
O1 Ni1 N1 C34 -30.9(4) 2 .
O1 Ni1 N1 C34 154.4(4) . .
N1 Ni1 N1 C34 61.8(4) 2 .
Ni1 O1 C1 C6 -25.4(6) . .
Ni1 O1 C1 C2 156.4(3) . .
O1 C1 C2 C3 -179.4(4) . .
C6 C1 C2 C3 2.3(7) . .
O1 C1 C2 C8 1.0(7) . .
C6 C1 C2 C8 -177.3(4) . .
C47 N2 C75 C80 -121.2(5) . .
Ni2 N2 C75 C80 60.2(5) . .
C47 N2 C75 C76 58.8(6) . .
Ni2 N2 C75 C76 -119.8(4) . .
Ni2 O2 C41 C46 -16.8(7) . .
Ni2 O2 C41 C42 165.8(3) . .
O2 C41 C46 C45 -179.4(4) . .
C42 C41 C46 C45 -2.0(7) . .
O2 C41 C46 C47 -5.6(7) . 7_565
C42 C41 C46 C47 171.8(4) . 7_565
C34 N1 C7 C6 -172.8(4) . .
Ni1 N1 C7 C6 9.9(7) . .
C1 C2 C3 C4 -0.9(7) . .
C8 C2 C3 C4 178.7(4) . .
C3 C2 C8 C16 -57.5(6) . .
C1 C2 C8 C16 122.1(5) . .
C3 C2 C8 C10 74.9(6) . .
C1 C2 C8 C10 -105.4(5) . .
C7 N1 C34 C39 128.5(5) . .
Ni1 N1 C34 C39 -54.0(6) . .
C7 N1 C34 C35 -54.3(7) . .
Ni1 N1 C34 C35 123.2(5) . .
C41 C46 C45 C44 -0.7(7) . .
C47 C46 C45 C44 -174.7(5) 7_565 .
C69 C49 C63 C68 33.8(6) . .
C44 C49 C63 C68 160.6(5) . .
C69 C49 C63 C64 -153.4(5) . .
C44 C49 C63 C64 -26.5(6) . .
C2 C3 C4 C5 -1.1(7) . .
C2 C3 C4 C9 179.0(4) . .
C42 C48 C50 C56 -118.3(5) . .
C57 C48 C50 C56 113.2(5) . .
C42 C48 C50 C51 60.4(6) . .
C57 C48 C50 C51 -68.1(6) . .
C78 C79 C80 F4 -178.8(4) . .
C78 C79 C80 C75 1.1(8) . .
C76 C75 C80 F4 177.8(4) . .
N2 C75 C80 F4 -2.2(7) . .
C76 C75 C80 C79 -2.1(7) . .
N2 C75 C80 C79 177.9(4) . .
C23 C22 C9 C28 113.8(5) . .
C27 C22 C9 C28 -65.6(6) . .
C23 C22 C9 C4 -14.1(7) . .
C27 C22 C9 C4 166.5(5) . .
C5 C4 C9 C28 -18.6(7) . .
C3 C4 C9 C28 161.3(4) . .
C5 C4 C9 C22 107.9(5) . .
C3 C4 C9 C22 -72.2(5) . .
C22 C9 C28 C29 129.5(5) . .
C4 C9 C28 C29 -103.3(5) . .
C22 C9 C28 C33 -50.6(6) . .
C4 C9 C28 C33 76.7(6) . .
C44 C43 C42 C41 -1.3(8) . .
C44 C43 C42 C48 172.4(5) . .
O2 C41 C42 C43 -179.5(4) . .
C46 C41 C42 C43 2.9(7) . .
O2 C41 C42 C48 6.7(7) . .
C46 C41 C42 C48 -170.9(4) . .
C50 C48 C42 C43 -83.8(6) . .
C57 C48 C42 C43 43.0(6) . .
C50 C48 C42 C41 89.9(5) . .
C57 C48 C42 C41 -143.3(4) . .
C2 C8 C10 C11 12.2(7) . .
C16 C8 C10 C11 141.4(5) . .
C2 C8 C10 C15 -174.5(4) . .
C16 C8 C10 C15 -45.3(6) . .
C68 C63 C64 C65 0.2(8) . .
C49 C63 C64 C65 -172.9(5) . .
C3 C4 C5 C6 1.7(7) . .
C9 C4 C5 C6 -178.4(4) . .
O1 C1 C6 C5 -179.9(4) . .
C2 C1 C6 C5 -1.7(7) . .
O1 C1 C6 C7 -5.1(7) . .
C2 C1 C6 C7 173.1(4) . .
C4 C5 C6 C1 -0.3(7) . .
C4 C5 C6 C7 -175.3(4) . .
N1 C7 C6 C1 12.6(7) . .
N1 C7 C6 C5 -172.5(4) . .
C46 C45 C44 C43 2.4(7) . .
C46 C45 C44 C49 179.4(4) . .
C42 C43 C44 C45 -1.4(8) . .
C42 C43 C44 C49 -178.4(5) . .
C69 C49 C44 C45 -109.4(5) . .
C63 C49 C44 C45 121.6(5) . .
C69 C49 C44 C43 67.5(6) . .
C63 C49 C44 C43 -61.5(6) . .
C53 C52 C51 C50 1.2(9) . .
C56 C50 C51 C52 -1.7(8) . .
C48 C50 C51 C52 179.6(5) . .
C78 C77 C76 F3 179.9(5) . .
C78 C77 C76 C75 -0.4(8) . .
C80 C75 C76 F3 -178.6(4) . .
N2 C75 C76 F3 1.4(7) . .
C80 C75 C76 C77 1.7(7) . .
N2 C75 C76 C77 -178.3(5) . .
C35 C34 C39 F2 -179.0(5) . .
N1 C34 C39 F2 -1.6(7) . .
C35 C34 C39 C38 0.6(8) . .
N1 C34 C39 C38 178.1(5) . .
C44 C49 C69 C74 97.4(7) . .
C63 C49 C69 C74 -134.6(7) . .
C44 C49 C69 C70 -77.5(6) . .
C63 C49 C69 C70 50.4(7) . .
C75 N2 C47 C46 173.1(5) . 7_565
Ni2 N2 C47 C46 -8.3(7) . 7_565
C29 C28 C33 C32 1.5(8) . .
C9 C28 C33 C32 -178.4(5) . .
C11 C10 C15 C14 1.7(8) . .
C8 C10 C15 C14 -171.9(5) . .
C51 C52 C53 C55 0.1(9) . .
C59 C58 C57 C62 -1.2(8) . .
C59 C58 C57 C48 -178.0(5) . .
C42 C48 C57 C62 25.4(7) . .
C50 C48 C57 C62 151.0(5) . .
C42 C48 C57 C58 -158.0(4) . .
C50 C48 C57 C58 -32.4(6) . .
C76 C77 C78 C79 -0.7(8) . .
C80 C79 C78 C77 0.4(8) . .
C64 C63 C68 C67 -0.5(8) . .
C49 C63 C68 C67 172.7(5) . .
C39 C34 C35 F1 178.2(5) . .
N1 C34 C35 F1 0.8(8) . .
C39 C34 C35 C36 -0.8(8) . .
N1 C34 C35 C36 -178.1(5) . .
C33 C28 C29 C30 -0.3(8) . .
C9 C28 C29 C30 179.6(5) . .
C23 C22 C27 C26 -2.9(9) . .
C9 C22 C27 C26 176.5(5) . .
C18 C17 C16 C21 -1.4(8) . .
C18 C17 C16 C8 -176.6(5) . .
C20 C21 C16 C17 -0.7(8) . .
C20 C21 C16 C8 174.9(5) . .
C2 C8 C16 C17 102.9(6) . .
C10 C8 C16 C17 -28.5(7) . .
C2 C8 C16 C21 -72.3(6) . .
C10 C8 C16 C21 156.3(5) . .
C57 C58 C59 C60 -0.2(9) . .
C74 C69 C70 C71 -0.5(10) . .
C49 C69 C70 C71 174.5(5) . .
C63 C68 C67 C66 -0.3(9) . .
C63 C64 C65 C66 0.8(9) . .
C68 C67 C66 C65 1.3(9) . .
C64 C65 C66 C67 -1.6(9) . .
C69 C70 C71 C72 -0.9(11) . .
F2 C39 C38 C37 -179.8(5) . .
C34 C39 C38 C37 0.5(9) . .
C58 C59 C60 C61 2.2(10) . .
C62 C61 C60 C59 -2.7(11) . .
C27 C22 C23 C24 1.6(9) . .
C9 C22 C23 C24 -177.8(6) . .
F1 C35 C36 C37 -179.1(5) . .
C34 C35 C36 C37 -0.2(9) . .
C60 C61 C62 C57 1.2(10) . .
C58 C57 C62 C61 0.7(8) . .
C48 C57 C62 C61 177.4(5) . .
C22 C23 C24 C25 0.7(10) . .
C35 C36 C37 C38 1.4(9) . .
C39 C38 C37 C36 -1.6(10) . .
C52 C53 C55 C56 -1.0(10) . .
C51 C50 C56 C55 0.8(9) . .
C48 C50 C56 C55 179.5(5) . .
C53 C55 C56 C50 0.5(10) . .
C32 C31 C30 C29 0.8(9) . .
C28 C29 C30 C31 -0.8(9) . .
C30 C31 C32 C33 0.4(9) . .
C28 C33 C32 C31 -1.6(8) . .
C10 C15 C14 C13 0.1(9) . .
C12 C13 C14 C15 -1.4(10) . .
C15 C10 C11 C12 -2.1(9) . .
C8 C10 C11 C12 171.4(5) . .
C22 C27 C26 C25 2.1(10) . .
C20 C19 C18 C17 -2.0(10) . .
C16 C17 C18 C19 2.8(9) . .
C27 C26 C25 C24 0.3(10) . .
C23 C24 C25 C26 -1.7(11) . .
C14 C13 C12 C11 1.1(11) . .
C10 C11 C12 C13 0.7(10) . .
C70 C71 C72 C73 1.8(15) . .
C74 C73 C72 C71 -1.3(19) . .
C70 C69 C74 C73 1.0(14) . .
C49 C69 C74 C73 -174.2(9) . .
C72 C73 C74 C69 -0.1(19) . .
C18 C19 C20 C21 -0.1(10) . .
C16 C21 C20 C19 1.4(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
1 0.500 0.179 0.250 257.0 73.5
2 0.500 -0.179 0.750 257.0 74.2
3 0.280 0.046 0.573 15.1 -1.2
4 0.720 0.046 0.927 15.1 -0.8
5 0.000 0.321 0.750 257.0 74.2
6 0.119 0.060 0.027 12.4 1.5
7 0.881 0.060 0.473 12.4 1.7
8 0.381 0.439 0.973 12.4 2.0
9 0.619 0.439 0.527 12.4 1.8
10 0.000 0.679 0.250 256.9 73.5
11 0.220 0.454 0.427 15.1 -1.0
12 0.780 0.454 0.073 15.1 -1.0
13 0.220 0.546 0.927 15.1 -0.8
14 0.780 0.546 0.573 15.1 -1.2
15 0.381 0.560 0.473 12.4 1.7
16 0.619 0.560 0.027 12.4 1.5
17 0.119 0.939 0.527 12.4 1.8
18 0.881 0.939 0.973 12.4 2.0
19 0.280 0.954 0.073 15.1 -1.0
20 0.720 0.954 0.427 15.1 -1.0
