#------------------------------------------------------------------------------
#$Date: 2019-10-08 03:16:01 +0200 (mar 08 de oct de 2019) $
#$Revision: 219145 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/13/7701319.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_7701319
loop_
_publ_author_name
'Schlagintweit, Jonas F.'
'Nguyen, Linda'
'Dyckhoff, Florian'
'Kaiser, Felix'
'Reich, Robert M.'
'Kühn, Fritz E'
_publ_section_title
;
 Exploring different coordination modes of the first tetradentate
 NHC/1,2,3-triazole hybrid ligand for group 10 complexes.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14820
_journal_page_last               14828
_journal_paper_doi               10.1039/c9dt03430g
_journal_volume                  48
_journal_year                    2019
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C74 H92 N20 Ni, 2(F6 P)'
_chemical_formula_sum            'C74 H92 F12 N20 Ni P2'
_chemical_formula_weight         1610.31
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-08-22 deposited with the CCDC.    2019-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                97.837(5)
_cell_angle_beta                 93.258(5)
_cell_angle_gamma                106.980(5)
_cell_formula_units_Z            1
_cell_length_a                   9.9082(15)
_cell_length_b                   11.862(2)
_cell_length_c                   19.211(3)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.2477
_cell_measurement_theta_min      2.5099
_cell_volume                     2128.1(6)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73359
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.064
_platon_squeeze_details
;
The unit cell contains 2 disordered molecules of water which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7782
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[Σ²(FO²)+(0.0414P)²+1.6496P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                6144
_reflns_number_total             7782
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c9dt03430g2.cif
_cod_data_source_block           compound_4_sq
_cod_original_formula_sum        'C74 H92 F12 N20 Ni1 P2'
_cod_database_code               7701319
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.5000 0.5000 0.5000 0.01106(10) Uani 1 2 d S . P . .
P1 P 0.76370(7) 0.09820(5) 0.40233(3) 0.02567(15) Uani 1 1 d . . . . .
N1 N 0.73050(18) 0.55905(15) 0.40647(9) 0.0148(4) Uani 1 1 d . . . . .
C1 C 0.6394(2) 0.58896(18) 0.44924(10) 0.0135(4) Uani 1 1 d . . . . .
F1 F 0.87672(16) 0.22282(13) 0.43580(9) 0.0417(4) Uani 1 1 d . . . . .
F2 F 0.88916(16) 0.04016(13) 0.39029(9) 0.0445(4) Uani 1 1 d . . . . .
N2 N 0.66520(18) 0.70791(15) 0.44977(9) 0.0168(4) Uani 1 1 d . . . . .
C2 C 0.8134(2) 0.6583(2) 0.38140(12) 0.0240(5) Uani 1 1 d . . . . .
H2 H 0.8861 0.6600 0.3510 0.029 Uiso 1 1 calc R U . . .
F3 F 0.64999(15) -0.02698(12) 0.36897(8) 0.0373(4) Uani 1 1 d . . . . .
N3 N 0.42655(18) 0.69809(15) 0.45731(9) 0.0164(4) Uani 1 1 d . . . . .
C3 C 0.7712(2) 0.7518(2) 0.40828(13) 0.0251(5) Uani 1 1 d . . . . .
H3 H 0.8072 0.8319 0.4003 0.030 Uiso 1 1 calc R U . . .
F4 F 0.75379(18) 0.05899(14) 0.47874(8) 0.0442(4) Uani 1 1 d . . . . .
N4 N 0.24909(18) 0.54184(16) 0.42885(9) 0.0169(4) Uani 1 1 d . . . . .
C4 C 0.5711(2) 0.77001(18) 0.48260(12) 0.0191(5) Uani 1 1 d . . . . .
H4A H 0.5861 0.7788 0.5347 0.023 Uiso 1 1 calc R U . . .
H4B H 0.5904 0.8505 0.4692 0.023 Uiso 1 1 calc R U . . .
F5 F 0.77552(18) 0.13615(14) 0.32603(8) 0.0451(4) Uani 1 1 d . . . . .
N5 N 0.90629(18) 0.43896(16) 0.29669(9) 0.0190(4) Uani 1 1 d . . . . .
C5 C 0.3808(2) 0.58055(18) 0.46253(10) 0.0150(4) Uani 1 1 d . . . . .
F6 F 0.63952(15) 0.15641(13) 0.41455(9) 0.0406(4) Uani 1 1 d . . . . .
N6 N 0.90269(19) 0.40466(17) 0.22826(9) 0.0215(4) Uani 1 1 d . . . . .
C6 C 0.3255(3) 0.7312(2) 0.41977(12) 0.0252(5) Uani 1 1 d . . . . .
H6 H 0.3334 0.8086 0.4090 0.030 Uiso 1 1 calc R U . . .
N7 N 0.76442(18) 0.35315(16) 0.20344(9) 0.0183(4) Uani 1 1 d . . . . .
C7 C 0.2142(3) 0.6331(2) 0.40146(12) 0.0262(5) Uani 1 1 d . . . . .
H7 H 0.1279 0.6271 0.3748 0.031 Uiso 1 1 calc R U . . .
C8 C 0.7396(2) 0.43641(18) 0.38932(11) 0.0158(4) Uani 1 1 d . . . . .
H8A H 0.6486 0.3788 0.3965 0.019 Uiso 1 1 calc R U . . .
H8B H 0.8150 0.4265 0.4218 0.019 Uiso 1 1 calc R U . . .
N8 N 0.34060(19) 0.35225(18) 0.35010(10) 0.0266(5) Uani 1 1 d . . . . .
C9 C 0.7711(2) 0.40962(18) 0.31503(11) 0.0152(4) Uani 1 1 d . . . . .
N9 N 0.34564(19) 0.27422(17) 0.29561(11) 0.0267(5) Uani 1 1 d . . . . .
C10 C 0.6801(2) 0.35565(19) 0.25596(11) 0.0175(5) Uani 1 1 d . . . . .
H10 H 0.5795 0.3263 0.2526 0.021 Uiso 1 1 calc R U . . .
N10 N 0.21084(18) 0.21520(15) 0.26906(9) 0.0171(4) Uani 1 1 d . . . . .
C11 C 0.7245(2) 0.3127(2) 0.12894(11) 0.0217(5) Uani 1 1 d . . . . .
C12 C 0.6872(2) 0.1905(2) 0.10345(12) 0.0251(5) Uani 1 1 d . . . . .
C13 C 0.6486(3) 0.1553(2) 0.03111(13) 0.0339(6) Uani 1 1 d . . . . .
H13 H 0.6214 0.0729 0.0117 0.041 Uiso 1 1 calc R U . . .
C14 C 0.6492(3) 0.2379(3) -0.01271(13) 0.0394(7) Uani 1 1 d . . . . .
H14 H 0.6228 0.2118 -0.0619 0.047 Uiso 1 1 calc R U . . .
C15 C 0.6877(3) 0.3580(3) 0.01401(13) 0.0391(7) Uani 1 1 d . . . . .
H15 H 0.6880 0.4138 -0.0171 0.047 Uiso 1 1 calc R U . . .
C16 C 0.7264(3) 0.3987(2) 0.08615(12) 0.0310(6) Uani 1 1 d . . . . .
C17 C 0.6858(3) 0.1001(2) 0.15231(13) 0.0287(6) Uani 1 1 d . . . . .
H17 H 0.7462 0.1435 0.1969 0.034 Uiso 1 1 calc R U . . .
C18 C 0.7466(3) 0.0010(3) 0.12147(17) 0.0460(7) Uani 1 1 d . . . . .
H18A H 0.6836 -0.0484 0.0804 0.069 Uiso 1 1 calc R U . . .
H18B H 0.7540 -0.0488 0.1573 0.069 Uiso 1 1 calc R U . . .
H18C H 0.8409 0.0370 0.1070 0.069 Uiso 1 1 calc R U . . .
C19 C 0.5364(3) 0.0454(2) 0.17117(15) 0.0376(6) Uani 1 1 d . . . . .
H19A H 0.4747 0.0024 0.1282 0.056 Uiso 1 1 calc R U . . .
H19B H 0.5002 0.1089 0.1931 0.056 Uiso 1 1 calc R U . . .
H19C H 0.5379 -0.0102 0.2043 0.056 Uiso 1 1 calc R U . . .
C20 C 0.765(5) 0.542(5) 0.125(4) 0.051(5) Uani 0.122(12) 1 d D U P A 3
H20 H 0.7994 0.5495 0.1758 0.061 Uiso 0.122(12) 1 calc R U P A 3
C21 C 0.886(4) 0.613(4) 0.087(2) 0.070(7) Uani 0.122(12) 1 d D U P A 3
H21A H 0.9143 0.6977 0.1087 0.105 Uiso 0.122(12) 1 calc R U P A 3
H21B H 0.8533 0.6053 0.0372 0.105 Uiso 0.122(12) 1 calc R U P A 3
H21C H 0.9666 0.5822 0.0918 0.105 Uiso 0.122(12) 1 calc R U P A 3
C22 C 0.634(4) 0.584(3) 0.120(2) 0.066(6) Uani 0.122(12) 1 d D U P A 3
H22A H 0.6628 0.6713 0.1290 0.098 Uiso 0.122(12) 1 calc R U P A 3
H22B H 0.5728 0.5529 0.1561 0.098 Uiso 0.122(12) 1 calc R U P A 3
H22C H 0.5826 0.5541 0.0733 0.098 Uiso 0.122(12) 1 calc R U P A 3
C20A C 0.7730(6) 0.5296(6) 0.1143(4) 0.0387(13) Uani 0.878(12) 1 d D U P A 4
H20B H 0.7684 0.5379 0.1665 0.046 Uiso 0.878(12) 1 calc R U P A 4
C21A C 0.9277(5) 0.5850(4) 0.1024(3) 0.0597(14) Uani 0.878(12) 1 d D U P A 4
H21D H 0.9573 0.6707 0.1208 0.090 Uiso 0.878(12) 1 calc R U P A 4
H21E H 0.9380 0.5731 0.0517 0.090 Uiso 0.878(12) 1 calc R U P A 4
H21F H 0.9873 0.5468 0.1270 0.090 Uiso 0.878(12) 1 calc R U P A 4
C22A C 0.6771(5) 0.5956(3) 0.0855(3) 0.0519(14) Uani 0.878(12) 1 d D U P A 4
H22D H 0.7066 0.6784 0.1098 0.078 Uiso 0.878(12) 1 calc R U P A 4
H22E H 0.5788 0.5563 0.0933 0.078 Uiso 0.878(12) 1 calc R U P A 4
H22F H 0.6843 0.5947 0.0347 0.078 Uiso 0.878(12) 1 calc R U P A 4
C23 C 0.1574(2) 0.41783(19) 0.41620(11) 0.0202(5) Uani 1 1 d . . . . .
H23A H 0.0585 0.4161 0.4036 0.024 Uiso 1 1 calc R U . . .
H23B H 0.1599 0.3833 0.4602 0.024 Uiso 1 1 calc R U . . .
C24 C 0.2025(2) 0.34294(19) 0.35799(11) 0.0171(4) Uani 1 1 d . . . . .
C25 C 0.1192(2) 0.25631(19) 0.30689(11) 0.0184(5) Uani 1 1 d . . . . .
H25 H 0.0185 0.2302 0.2993 0.022 Uiso 1 1 calc R U . . .
C26 C 0.1812(2) 0.1188(2) 0.21058(12) 0.0221(5) Uani 1 1 d . . . . .
C27 C 0.1740(3) 0.1452(2) 0.14273(13) 0.0300(6) Uani 1 1 d . . . . .
C28 C 0.1499(3) 0.0481(3) 0.08752(14) 0.0402(7) Uani 1 1 d . . . . .
H28 H 0.1444 0.0608 0.0398 0.048 Uiso 1 1 calc R U . . .
C29 C 0.1345(3) -0.0647(3) 0.10235(15) 0.0408(7) Uani 1 1 d . . . . .
H29 H 0.1186 -0.1290 0.0644 0.049 Uiso 1 1 calc R U . . .
C30 C 0.1414(3) -0.0872(2) 0.17028(15) 0.0378(7) Uani 1 1 d . . . . .
H30 H 0.1305 -0.1663 0.1786 0.045 Uiso 1 1 calc R U . . .
C31 C 0.1639(2) 0.0039(2) 0.22700(13) 0.0276(5) Uani 1 1 d D . . . .
C32 C 0.1890(7) 0.2720(5) 0.1304(3) 0.0384(11) Uani 0.803(11) 1 d D U P B 1
H32 H 0.1729 0.3159 0.1758 0.046 Uiso 0.803(11) 1 calc R U P B 1
C33 C 0.3403(4) 0.3329(5) 0.1169(3) 0.0553(16) Uani 0.803(11) 1 d D U P B 1
H33A H 0.3493 0.4145 0.1089 0.083 Uiso 0.803(11) 1 calc R U P B 1
H33B H 0.3643 0.2883 0.0752 0.083 Uiso 0.803(11) 1 calc R U P B 1
H33C H 0.4050 0.3354 0.1580 0.083 Uiso 0.803(11) 1 calc R U P B 1
C34 C 0.0841(8) 0.2847(8) 0.0747(5) 0.053(2) Uani 0.803(11) 1 d D U P B 1
H34A H 0.0985 0.3695 0.0730 0.080 Uiso 0.803(11) 1 calc R U P B 1
H34B H -0.0125 0.2478 0.0861 0.080 Uiso 0.803(11) 1 calc R U P B 1
H34C H 0.0978 0.2449 0.0287 0.080 Uiso 0.803(11) 1 calc R U P B 1
C32A C 0.210(3) 0.265(2) 0.1218(16) 0.042(2) Uani 0.197(11) 1 d D U P B 2
H32B H 0.2210 0.3301 0.1629 0.050 Uiso 0.197(11) 1 calc R U P B 2
C33A C 0.3362(18) 0.2926(19) 0.0759(13) 0.048(3) Uani 0.197(11) 1 d D U P B 2
H33D H 0.3704 0.3786 0.0749 0.072 Uiso 0.197(11) 1 calc R U P B 2
H33E H 0.3047 0.2496 0.0277 0.072 Uiso 0.197(11) 1 calc R U P B 2
H33F H 0.4131 0.2667 0.0961 0.072 Uiso 0.197(11) 1 calc R U P B 2
C34A C 0.088(3) 0.260(3) 0.0636(17) 0.033(3) Uani 0.197(11) 1 d D U P B 2
H34D H 0.0811 0.3407 0.0627 0.049 Uiso 0.197(11) 1 calc R U P B 2
H34E H -0.0026 0.2085 0.0747 0.049 Uiso 0.197(11) 1 calc R U P B 2
H34F H 0.1093 0.2277 0.0173 0.049 Uiso 0.197(11) 1 calc R U P B 2
C35 C 0.1740(3) -0.0176(2) 0.30296(14) 0.0309(6) Uani 1 1 d . . . . .
H35 H 0.1437 0.0454 0.3323 0.037 Uiso 1 1 calc R U . . .
C36 C 0.0769(3) -0.1379(2) 0.31403(17) 0.0448(7) Uani 1 1 d . . . . .
H36A H -0.0199 -0.1478 0.2943 0.067 Uiso 1 1 calc R U . . .
H36B H 0.0780 -0.1417 0.3647 0.067 Uiso 1 1 calc R U . . .
H36C H 0.1102 -0.2018 0.2903 0.067 Uiso 1 1 calc R U . . .
C37 C 0.3273(3) -0.0029(2) 0.33018(15) 0.0374(6) Uani 1 1 d . . . . .
H37A H 0.3589 -0.0660 0.3043 0.056 Uiso 1 1 calc R U . . .
H37B H 0.3327 -0.0084 0.3806 0.056 Uiso 1 1 calc R U . . .
H37C H 0.3884 0.0752 0.3231 0.056 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'
F F 0.0171 0.0103 ' 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'
P P 0.1023 0.0942 ' 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
C1 Ni1 C1 180.0 . 2_666
C1 Ni1 C5 94.49(9) . 2_666
C1 Ni1 C5 85.51(9) 2_666 2_666
C1 Ni1 C5 85.51(9) . .
C1 Ni1 C5 94.49(9) 2_666 .
C5 Ni1 C5 180.0 2_666 .
F6 P1 F5 90.44(9) . .
F6 P1 F1 89.52(8) . .
F5 P1 F1 89.97(9) . .
F6 P1 F4 90.51(9) . .
F5 P1 F4 179.05(9) . .
F1 P1 F4 90.09(9) . .
F6 P1 F2 179.73(11) . .
F5 P1 F2 89.63(9) . .
F1 P1 F2 90.22(9) . .
F4 P1 F2 89.42(9) . .
F6 P1 F3 90.40(8) . .
F5 P1 F3 90.19(9) . .
F1 P1 F3 179.81(10) . .
F4 P1 F3 89.74(8) . .
F2 P1 F3 89.87(8) . .
C1 N1 C2 110.89(17) . .
C1 N1 C8 123.73(17) . .
C2 N1 C8 125.37(17) . .
N1 C1 N2 104.40(17) . .
N1 C1 Ni1 132.86(15) . .
N2 C1 Ni1 122.74(14) . .
C1 N2 C3 111.55(17) . .
C1 N2 C4 120.35(17) . .
C3 N2 C4 127.40(18) . .
C3 C2 N1 106.98(19) . .
C3 C2 H2 126.5 . .
N1 C2 H2 126.5 . .
C5 N3 C6 111.25(19) . .
C5 N3 C4 120.87(17) . .
C6 N3 C4 127.53(18) . .
C2 C3 N2 106.17(19) . .
C2 C3 H3 126.9 . .
N2 C3 H3 126.9 . .
C5 N4 C7 111.14(19) . .
C5 N4 C23 125.38(17) . .
C7 N4 C23 123.25(18) . .
N3 C4 N2 107.04(16) . .
N3 C4 H4A 110.3 . .
N2 C4 H4A 110.3 . .
N3 C4 H4B 110.3 . .
N2 C4 H4B 110.3 . .
H4A C4 H4B 108.6 . .
N6 N5 C9 108.82(17) . .
N4 C5 N3 104.29(18) . .
N4 C5 Ni1 132.49(16) . .
N3 C5 Ni1 122.74(15) . .
N5 N6 N7 106.80(16) . .
C7 C6 N3 106.59(19) . .
C7 C6 H6 126.7 . .
N3 C6 H6 126.7 . .
C10 N7 N6 110.83(17) . .
C10 N7 C11 128.76(18) . .
N6 N7 C11 120.23(17) . .
C6 C7 N4 106.7(2) . .
C6 C7 H7 126.6 . .
N4 C7 H7 126.6 . .
N1 C8 C9 111.80(16) . .
N1 C8 H8A 109.3 . .
C9 C8 H8A 109.3 . .
N1 C8 H8B 109.3 . .
C9 C8 H8B 109.3 . .
H8A C8 H8B 107.9 . .
N9 N8 C24 108.68(18) . .
N5 C9 C10 108.77(18) . .
N5 C9 C8 121.85(19) . .
C10 C9 C8 129.38(19) . .
N8 N9 N10 107.18(17) . .
N7 C10 C9 104.77(18) . .
N7 C10 H10 127.6 . .
C9 C10 H10 127.6 . .
N9 N10 C25 110.50(17) . .
N9 N10 C26 120.33(17) . .
C25 N10 C26 129.09(18) . .
C16 C11 C12 123.6(2) . .
C16 C11 N7 117.6(2) . .
C12 C11 N7 118.8(2) . .
C13 C12 C11 116.8(2) . .
C13 C12 C17 121.5(2) . .
C11 C12 C17 121.7(2) . .
C14 C13 C12 121.1(2) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C13 C14 C15 120.7(2) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C14 C15 C16 120.9(3) . .
C14 C15 H15 119.6 . .
C16 C15 H15 119.6 . .
C11 C16 C15 116.9(2) . .
C11 C16 C20A 122.6(3) . .
C15 C16 C20A 120.5(3) . .
C11 C16 C20 118.3(18) . .
C15 C16 C20 124.7(19) . .
C12 C17 C19 110.5(2) . .
C12 C17 C18 113.0(2) . .
C19 C17 C18 109.9(2) . .
C12 C17 H17 107.7 . .
C19 C17 H17 107.7 . .
C18 C17 H17 107.7 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C22 C20 C21 113(3) . .
C22 C20 C16 110(4) . .
C21 C20 C16 106(4) . .
C22 C20 H20 109.0 . .
C21 C20 H20 109.0 . .
C16 C20 H20 109.0 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C16 C20A C22A 113.4(5) . .
C16 C20A C21A 110.0(4) . .
C22A C20A C21A 112.1(4) . .
C16 C20A H20B 107.0 . .
C22A C20A H20B 107.0 . .
C21A C20A H20B 107.0 . .
C20A C21A H21D 109.5 . .
C20A C21A H21E 109.5 . .
H21D C21A H21E 109.5 . .
C20A C21A H21F 109.5 . .
H21D C21A H21F 109.5 . .
H21E C21A H21F 109.5 . .
C20A C22A H22D 109.5 . .
C20A C22A H22E 109.5 . .
H22D C22A H22E 109.5 . .
C20A C22A H22F 109.5 . .
H22D C22A H22F 109.5 . .
H22E C22A H22F 109.5 . .
N4 C23 C24 111.98(17) . .
N4 C23 H23A 109.2 . .
C24 C23 H23A 109.2 . .
N4 C23 H23B 109.2 . .
C24 C23 H23B 109.2 . .
H23A C23 H23B 107.9 . .
C25 C24 N8 108.81(19) . .
C25 C24 C23 128.16(19) . .
N8 C24 C23 123.02(19) . .
N10 C25 C24 104.84(19) . .
N10 C25 H25 127.6 . .
C24 C25 H25 127.6 . .
C27 C26 C31 124.7(2) . .
C27 C26 N10 118.4(2) . .
C31 C26 N10 116.9(2) . .
C26 C27 C28 115.9(2) . .
C26 C27 C32A 127.1(14) . .
C28 C27 C32A 116.2(14) . .
C26 C27 C32 120.8(3) . .
C28 C27 C32 123.3(3) . .
C29 C28 C27 120.3(3) . .
C29 C28 H28 119.8 . .
C27 C28 H28 119.8 . .
C30 C29 C28 121.8(2) . .
C30 C29 H29 119.1 . .
C28 C29 H29 119.1 . .
C29 C30 C31 120.9(3) . .
C29 C30 H30 119.6 . .
C31 C30 H30 119.6 . .
C30 C31 C26 116.3(2) . .
C30 C31 C35 122.3(2) . .
C26 C31 C35 121.4(2) . .
C34 C32 C33 111.5(4) . .
C34 C32 C27 115.8(6) . .
C33 C32 C27 109.8(4) . .
C34 C32 H32 106.4 . .
C33 C32 H32 106.4 . .
C27 C32 H32 106.4 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C27 C32A C33A 114.2(17) . .
C27 C32A C34A 106(2) . .
C33A C32A C34A 98.2(16) . .
C27 C32A H32B 112.5 . .
C33A C32A H32B 112.5 . .
C34A C32A H32B 112.5 . .
C32A C33A H33D 109.5 . .
C32A C33A H33E 109.5 . .
H33D C33A H33E 109.5 . .
C32A C33A H33F 109.5 . .
H33D C33A H33F 109.5 . .
H33E C33A H33F 109.5 . .
C32A C34A H34D 109.5 . .
C32A C34A H34E 109.5 . .
H34D C34A H34E 109.5 . .
C32A C34A H34F 109.5 . .
H34D C34A H34F 109.5 . .
H34E C34A H34F 109.5 . .
C31 C35 C36 113.4(2) . .
C31 C35 C37 111.01(19) . .
C36 C35 C37 110.3(2) . .
C31 C35 H35 107.2 . .
C36 C35 H35 107.2 . .
C37 C35 H35 107.2 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 C1 1.885(2) .
Ni1 C1 1.885(2) 2_666
Ni1 C5 1.891(2) 2_666
Ni1 C5 1.891(2) .
P1 F6 1.5908(15) .
P1 F5 1.5919(16) .
P1 F1 1.5952(16) .
P1 F4 1.5988(16) .
P1 F2 1.6006(15) .
P1 F3 1.6020(16) .
N1 C1 1.345(3) .
N1 C2 1.389(3) .
N1 C8 1.477(3) .
C1 N2 1.357(3) .
N2 C3 1.378(3) .
N2 C4 1.467(3) .
C2 C3 1.345(3) .
C2 H2 0.9500 .
N3 C5 1.354(3) .
N3 C6 1.379(3) .
N3 C4 1.452(3) .
C3 H3 0.9500 .
N4 C5 1.344(3) .
N4 C7 1.387(3) .
N4 C23 1.465(3) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
N5 N6 1.317(2) .
N5 C9 1.361(3) .
N6 N7 1.355(2) .
C6 C7 1.337(3) .
C6 H6 0.9500 .
N7 C10 1.349(3) .
N7 C11 1.440(3) .
C7 H7 0.9500 .
C8 C9 1.490(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
N8 N9 1.313(3) .
N8 C24 1.359(3) .
C9 C10 1.363(3) .
N9 N10 1.347(2) .
C10 H10 0.9500 .
N10 C25 1.352(3) .
N10 C26 1.440(3) .
C11 C16 1.392(3) .
C11 C12 1.397(3) .
C12 C13 1.393(3) .
C12 C17 1.516(3) .
C13 C14 1.374(4) .
C13 H13 0.9500 .
C14 C15 1.378(4) .
C14 H14 0.9500 .
C15 C16 1.396(3) .
C15 H15 0.9500 .
C16 C20A 1.497(7) .
C16 C20 1.69(7) .
C17 C19 1.519(3) .
C17 C18 1.536(3) .
C17 H17 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C22 1.516(19) .
C20 C21 1.528(19) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C20A C22A 1.522(6) .
C20A C21A 1.525(6) .
C20A H20B 1.0000 .
C21A H21D 0.9800 .
C21A H21E 0.9800 .
C21A H21F 0.9800 .
C22A H22D 0.9800 .
C22A H22E 0.9800 .
C22A H22F 0.9800 .
C23 C24 1.502(3) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.356(3) .
C25 H25 0.9500 .
C26 C27 1.385(3) .
C26 C31 1.404(3) .
C27 C28 1.410(4) .
C27 C32A 1.482(14) .
C27 C32 1.520(5) .
C28 C29 1.373(4) .
C28 H28 0.9500 .
C29 C30 1.369(4) .
C29 H29 0.9500 .
C30 C31 1.384(3) .
C30 H30 0.9500 .
C31 C35 1.518(4) .
C32 C34 1.502(6) .
C32 C33 1.516(6) .
C32 H32 1.0000 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C32A C33A 1.555(17) .
C32A C34A 1.582(17) .
C32A H32B 1.0000 .
C33A H33D 0.9800 .
C33A H33E 0.9800 .
C33A H33F 0.9800 .
C34A H34D 0.9800 .
C34A H34E 0.9800 .
C34A H34F 0.9800 .
C35 C36 1.520(3) .
C35 C37 1.530(4) .
C35 H35 1.0000 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
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
C2 N1 C1 N2 0.8(2) .
C8 N1 C1 N2 -179.33(18) .
C2 N1 C1 Ni1 -179.96(17) .
C8 N1 C1 Ni1 -0.1(3) .
C5 Ni1 C1 N1 46.9(2) 2_666
C5 Ni1 C1 N1 -133.1(2) .
C5 Ni1 C1 N2 -133.97(17) 2_666
C5 Ni1 C1 N2 46.03(17) .
N1 C1 N2 C3 -0.3(2) .
Ni1 C1 N2 C3 -179.63(16) .
N1 C1 N2 C4 170.82(18) .
Ni1 C1 N2 C4 -8.5(3) .
C1 N1 C2 C3 -1.0(3) .
C8 N1 C2 C3 179.1(2) .
N1 C2 C3 N2 0.8(3) .
C1 N2 C3 C2 -0.3(3) .
C4 N2 C3 C2 -170.7(2) .
C5 N3 C4 N2 52.6(2) .
C6 N3 C4 N2 -120.0(2) .
C1 N2 C4 N3 -46.9(2) .
C3 N2 C4 N3 122.6(2) .
C7 N4 C5 N3 1.4(2) .
C23 N4 C5 N3 176.04(18) .
C7 N4 C5 Ni1 -170.51(16) .
C23 N4 C5 Ni1 4.1(3) .
C6 N3 C5 N4 -1.1(2) .
C4 N3 C5 N4 -174.76(17) .
C6 N3 C5 Ni1 171.86(15) .
C4 N3 C5 Ni1 -1.8(3) .
C1 Ni1 C5 N4 129.8(2) .
C1 Ni1 C5 N4 -50.2(2) 2_666
C1 Ni1 C5 N3 -40.90(16) .
C1 Ni1 C5 N3 139.10(16) 2_666
C9 N5 N6 N7 -0.2(2) .
C5 N3 C6 C7 0.3(2) .
C4 N3 C6 C7 173.5(2) .
N5 N6 N7 C10 0.5(2) .
N5 N6 N7 C11 176.17(18) .
N3 C6 C7 N4 0.5(2) .
C5 N4 C7 C6 -1.3(3) .
C23 N4 C7 C6 -176.02(19) .
C1 N1 C8 C9 144.1(2) .
C2 N1 C8 C9 -36.0(3) .
N6 N5 C9 C10 -0.3(2) .
N6 N5 C9 C8 179.79(18) .
N1 C8 C9 N5 85.2(2) .
N1 C8 C9 C10 -94.7(3) .
C24 N8 N9 N10 -0.2(2) .
N6 N7 C10 C9 -0.7(2) .
C11 N7 C10 C9 -175.8(2) .
N5 C9 C10 N7 0.6(2) .
C8 C9 C10 N7 -179.49(19) .
N8 N9 N10 C25 0.2(2) .
N8 N9 N10 C26 -176.80(19) .
C10 N7 C11 C16 98.8(3) .
N6 N7 C11 C16 -76.0(3) .
C10 N7 C11 C12 -81.6(3) .
N6 N7 C11 C12 103.7(2) .
C16 C11 C12 C13 -0.7(3) .
N7 C11 C12 C13 179.7(2) .
C16 C11 C12 C17 -179.5(2) .
N7 C11 C12 C17 0.8(3) .
C11 C12 C13 C14 0.7(4) .
C17 C12 C13 C14 179.5(2) .
C12 C13 C14 C15 -0.2(4) .
C13 C14 C15 C16 -0.3(4) .
C12 C11 C16 C15 0.2(4) .
N7 C11 C16 C15 179.9(2) .
C12 C11 C16 C20A -177.2(3) .
N7 C11 C16 C20A 2.4(4) .
C12 C11 C16 C20 176.7(15) .
N7 C11 C16 C20 -3.7(15) .
C14 C15 C16 C11 0.3(4) .
C14 C15 C16 C20A 177.8(3) .
C14 C15 C16 C20 -175.9(15) .
C13 C12 C17 C19 -81.3(3) .
C11 C12 C17 C19 97.4(3) .
C13 C12 C17 C18 42.3(3) .
C11 C12 C17 C18 -138.9(2) .
C11 C16 C20 C22 -110(3) .
C15 C16 C20 C22 66(3) .
C11 C16 C20 C21 127(3) .
C15 C16 C20 C21 -57(4) .
C11 C16 C20A C22A -136.3(4) .
C15 C16 C20A C22A 46.4(5) .
C11 C16 C20A C21A 97.2(5) .
C15 C16 C20A C21A -80.1(5) .
C5 N4 C23 C24 -75.5(2) .
C7 N4 C23 C24 98.5(2) .
N9 N8 C24 C25 0.1(3) .
N9 N8 C24 C23 178.9(2) .
N4 C23 C24 C25 -140.7(2) .
N4 C23 C24 N8 40.7(3) .
N9 N10 C25 C24 -0.1(2) .
C26 N10 C25 C24 176.5(2) .
N8 C24 C25 N10 0.0(2) .
C23 C24 C25 N10 -178.7(2) .
N9 N10 C26 C27 -89.9(3) .
C25 N10 C26 C27 93.7(3) .
N9 N10 C26 C31 89.1(2) .
C25 N10 C26 C31 -87.2(3) .
C31 C26 C27 C28 -1.2(3) .
N10 C26 C27 C28 177.7(2) .
C31 C26 C27 C32A -171.2(11) .
N10 C26 C27 C32A 7.8(12) .
C31 C26 C27 C32 177.8(3) .
N10 C26 C27 C32 -3.2(4) .
C26 C27 C28 C29 0.3(4) .
C32A C27 C28 C29 171.4(11) .
C32 C27 C28 C29 -178.7(3) .
C27 C28 C29 C30 0.1(4) .
C28 C29 C30 C31 0.2(4) .
C29 C30 C31 C26 -1.0(4) .
C29 C30 C31 C35 -179.2(2) .
C27 C26 C31 C30 1.6(3) .
N10 C26 C31 C30 -177.4(2) .
C27 C26 C31 C35 179.8(2) .
N10 C26 C31 C35 0.8(3) .
C26 C27 C32 C34 -135.3(4) .
C28 C27 C32 C34 43.7(6) .
C26 C27 C32 C33 97.4(4) .
C28 C27 C32 C33 -83.6(6) .
C26 C27 C32A C33A 117(2) .
C28 C27 C32A C33A -53(2) .
C26 C27 C32A C34A -136.3(15) .
C28 C27 C32A C34A 53.8(18) .
C30 C31 C35 C36 -35.0(3) .
C26 C31 C35 C36 146.9(2) .
C30 C31 C35 C37 89.9(3) .
C26 C31 C35 C37 -88.2(3) .
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 0.418 0.665 0.236 107 5 ' '
2 0.581 0.335 0.764 108 5 ' '
