#------------------------------------------------------------------------------
#$Date: 2023-05-25 01:53:19 +0300 (Thu, 25 May 2023) $
#$Revision: 283992 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/31/7713152.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_7713152
loop_
_publ_author_name
'Benedet, Mattia'
'Barreca, Davide'
'Fois, Ettore'
'Seraglia, Roberta'
'Tabacchi, Gloria'
'Roverso, Marco'
'Pagot, Gioele'
'Invernizzi, Cristiano'
'Gasparotto, Alberto'
'Heidecker, Alexandra'
'Pöthig, Alexander'
'Callone, Emanuela'
'Dirè, Sandra'
'Bogialli, Sara'
'Di Noto, Vito'
'Maccato, Chiara'
_publ_section_title
;
 Interplay between coordination sphere engineering and properties of
 nickel diketonate-diamine complexes as vapor phase precursors for the
 growth of NiO thin films
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01282D
_journal_year                    2023
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C16 H24 F6 N2 Ni O4'
_chemical_formula_sum            'C16 H24 F6 N2 Ni O4'
_chemical_formula_weight         481.06
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-03-02 deposited with the CCDC.	2023-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.113(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1172(5)
_cell_length_b                   20.0104(11)
_cell_length_c                   12.6925(8)
_cell_measurement_reflns_used    9557
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.2814
_cell_measurement_theta_min      2.5096
_cell_volume                     2061.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_collection       'APEX 4 Control Software (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL (Sheldrick, 2018), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' Bruker Photon II CPAD '
_diffrn_detector_area_resol_mean 7.5
_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 D8 Venture '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            136697
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.461
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.194
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4736
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      1.392
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[Σ²(FO²)+(0.0183P)²+2.1039P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                4595
_reflns_number_total             4736
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d3dt01282d2.cif
_cod_data_source_block           mo_barda6_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7713152
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni Uani 0.31300(3) 0.40628(2) 0.29008(2) 1.000 0.0149(1) d . . .
F1 F Uani -0.06131(17) 0.20680(6) 0.42893(11) 1.000 0.0423(4) d . . .
F1A F Uani 0.5831(4) 0.60786(15) 0.2817(4) 0.478(6) 0.0551(12) d DUP B 1
F1B F Uani -0.1205(10) 0.4491(4) 0.0698(7) 0.137(2) 0.030(3) d P A 3
F2 F Uani -0.06249(16) 0.23046(6) 0.26360(11) 1.000 0.0404(4) d . . .
F2A F Uani 0.3627(5) 0.65291(15) 0.3248(2) 0.478(6) 0.0342(9) d DUP B 1
F2B F Uani -0.0801(11) 0.5541(5) 0.0523(7) 0.137(2) 0.032(3) d P A 3
F3 F Uani 0.14798(15) 0.18352(5) 0.33547(10) 1.000 0.0340(3) d . . .
F3A F Uani 0.4230(7) 0.6541(3) 0.1626(4) 0.478(6) 0.0394(13) d DUP B 1
F3B F Uani -0.1921(10) 0.5164(6) 0.1930(7) 0.137(2) 0.035(3) d P A 3
F4A F Uani 0.3796(7) 0.6594(4) 0.1730(6) 0.385(6) 0.0295(13) d DUP B 2
F5A F Uani 0.5891(4) 0.59991(17) 0.2037(4) 0.385(6) 0.0408(12) d DUP B 2
F6A F Uani 0.4549(8) 0.6383(2) 0.3323(3) 0.385(6) 0.0543(13) d DUP B 2
O1 O Uani 0.20613(15) 0.31542(6) 0.30067(9) 1.000 0.0205(3) d . . .
O2 O Uani 0.21606(15) 0.43155(6) 0.43246(9) 1.000 0.0194(3) d . . .
O3 O Uani 0.10541(15) 0.43857(6) 0.21079(10) 1.000 0.0207(3) d . . .
O4 O Uani 0.40785(14) 0.50018(6) 0.27970(9) 1.000 0.0180(3) d . . .
N1 N Uani 0.54020(18) 0.37520(7) 0.36398(11) 1.000 0.0194(4) d . . .
N2 N Uani 0.42434(19) 0.37212(7) 0.14638(11) 1.000 0.0206(4) d . . .
C1 C Uani 0.6549(2) 0.36768(11) 0.27522(15) 1.000 0.0299(6) d . . .
C2 C Uani 0.5697(3) 0.33310(10) 0.18290(15) 1.000 0.0317(6) d . . .
C3 C Uani 0.4774(2) 0.42815(9) 0.07922(14) 1.000 0.0233(5) d . . .
C4 C Uani 0.3132(3) 0.32929(10) 0.08180(15) 1.000 0.0318(6) d . . .
C5 C Uani 0.5238(2) 0.31143(8) 0.42157(14) 1.000 0.0247(5) d . . .
C6 C Uani 0.6075(2) 0.42535(9) 0.43875(15) 1.000 0.0265(5) d . . .
C7 C Uani 0.1083(2) 0.29846(8) 0.37191(13) 1.000 0.0188(4) d . . .
C8 C Uani 0.0633(2) 0.33225(8) 0.46178(14) 1.000 0.0208(5) d . . .
C9 C Uani 0.1221(2) 0.39737(8) 0.48791(13) 1.000 0.0186(4) d . . .
C10 C Uani 0.0656(2) 0.42751(10) 0.58991(14) 1.000 0.0262(5) d . . .
C11 C Uani 0.0323(2) 0.22963(9) 0.35077(15) 1.000 0.0246(5) d . . .
C12 C Uani 0.0765(2) 0.49616(8) 0.17689(13) 1.000 0.0186(4) d . . .
C13 C Uani -0.0908(2) 0.50765(10) 0.12500(15) 1.000 0.0252(5) d . . .
C14 C Uani 0.1851(2) 0.55155(8) 0.18442(13) 1.000 0.0187(4) d . . .
C15 C Uani 0.3362(2) 0.54910(8) 0.23596(13) 1.000 0.0171(4) d DU . .
C16 C Uani 0.4340(2) 0.61440(9) 0.24318(15) 1.000 0.0272(5) d DU . .
H1AB H Uiso 0.69397 0.41227 0.25297 1.000 0.0360 c RU . .
H1A H Uiso 0.75189 0.34117 0.29854 1.000 0.0360 c RU . .
H2AB H Uiso 0.53431 0.28784 0.20440 1.000 0.0380 c RU . .
H2A H Uiso 0.64780 0.32827 0.12444 1.000 0.0380 c RU . .
H3A H Uiso 0.53284 0.41050 0.01722 1.000 0.0350 c RU . .
H3B H Uiso 0.55362 0.45687 0.11934 1.000 0.0350 c RU . .
H3C H Uiso 0.38086 0.45424 0.05655 1.000 0.0350 c RU . .
H4A H Uiso 0.21492 0.35482 0.06073 1.000 0.0480 c RU . .
H4B H Uiso 0.28042 0.29029 0.12313 1.000 0.0480 c RU . .
H4C H Uiso 0.37062 0.31440 0.01878 1.000 0.0480 c RU . .
H5A H Uiso 0.48176 0.27691 0.37335 1.000 0.0370 c RU . .
H5B H Uiso 0.44704 0.31724 0.47950 1.000 0.0370 c RU . .
H5C H Uiso 0.63180 0.29786 0.45006 1.000 0.0370 c RU . .
H6A H Uiso 0.61966 0.46827 0.40255 1.000 0.0400 c RU . .
H6B H Uiso 0.71526 0.41042 0.46572 1.000 0.0400 c RU . .
H6C H Uiso 0.53206 0.43060 0.49755 1.000 0.0400 c RU . .
H8 H Uiso -0.01035 0.31102 0.50843 1.000 0.0250 c RU . .
H10A H Uiso -0.04109 0.44951 0.57833 1.000 0.0390 c RU . .
H10B H Uiso 0.14676 0.46042 0.61492 1.000 0.0390 c RU . .
H10C H Uiso 0.05443 0.39220 0.64279 1.000 0.0390 c RU . .
H13A H Uiso -0.08440 0.54551 0.07628 0.863(2) 0.0380 c RUP A 4
H13B H Uiso -0.17183 0.51739 0.17915 0.863(2) 0.0380 c RUP A 4
H13C H Uiso -0.12442 0.46747 0.08601 0.863(2) 0.0380 c RUP A 4
H14 H Uiso 0.15203 0.59243 0.15236 1.000 0.0220 c RU . .
H16A H Uiso 0.40678 0.63780 0.30840 0.137(2) 0.0410 c RUP A 3
H16B H Uiso 0.40560 0.64275 0.18254 0.137(2) 0.0410 c RUP A 3
H16C H Uiso 0.55222 0.60446 0.24323 0.137(2) 0.0410 c RUP A 3
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'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O2 89.47(5) . . . yes
O1 Ni1 O3 88.08(5) . . . yes
O1 Ni1 O4 176.78(5) . . . yes
O1 Ni1 N1 94.40(5) . . . yes
O1 Ni1 N2 87.63(5) . . . yes
O2 Ni1 O3 91.67(5) . . . yes
O2 Ni1 O4 88.94(5) . . . yes
O2 Ni1 N1 91.58(5) . . . yes
O2 Ni1 N2 175.07(5) . . . yes
O3 Ni1 O4 89.18(5) . . . yes
O3 Ni1 N1 175.94(5) . . . yes
O3 Ni1 N2 92.21(5) . . . yes
O4 Ni1 N1 88.45(5) . . . yes
O4 Ni1 N2 94.15(5) . . . yes
N1 Ni1 N2 84.68(6) . . . yes
Ni1 O1 C7 124.54(11) . . . yes
Ni1 O2 C9 127.60(11) . . . yes
Ni1 O3 C12 127.31(11) . . . yes
Ni1 O4 C15 124.95(11) . . . yes
Ni1 N1 C1 104.14(10) . . . yes
Ni1 N1 C5 112.44(10) . . . yes
Ni1 N1 C6 112.81(10) . . . yes
C1 N1 C5 110.61(14) . . . yes
C1 N1 C6 109.08(14) . . . yes
C5 N1 C6 107.72(13) . . . yes
Ni1 N2 C2 104.25(10) . . . yes
Ni1 N2 C3 112.21(10) . . . yes
Ni1 N2 C4 112.95(12) . . . yes
C2 N2 C3 109.94(14) . . . yes
C2 N2 C4 109.95(15) . . . yes
C3 N2 C4 107.53(13) . . . yes
N1 C1 C2 110.47(15) . . . yes
N2 C2 C1 110.47(16) . . . yes
O1 C7 C8 129.83(15) . . . yes
O1 C7 C11 111.94(14) . . . yes
C8 C7 C11 118.23(15) . . . no
C7 C8 C9 123.18(15) . . . no
O2 C9 C8 125.04(15) . . . yes
O2 C9 C10 117.60(15) . . . yes
C8 C9 C10 117.37(15) . . . no
F1 C11 F2 106.94(14) . . . yes
F1 C11 F3 106.42(15) . . . yes
F1 C11 C7 114.14(15) . . . yes
F2 C11 F3 106.50(15) . . . yes
F2 C11 C7 110.97(15) . . . yes
F3 C11 C7 111.45(13) . . . yes
O3 C12 C13 116.74(15) . . . yes
O3 C12 C14 125.78(15) . . . yes
C13 C12 C14 117.47(15) . . . no
F1B C13 F2B 104.9(6) . . . yes
F1B C13 F3B 111.6(6) . . . yes
F1B C13 C12 103.7(4) . . . yes
F2B C13 F3B 116.8(7) . . . yes
F2B C13 C12 110.0(4) . . . yes
F3B C13 C12 109.0(4) . . . yes
C12 C14 C15 123.36(15) . . . no
O4 C15 C14 129.35(15) . . . yes
O4 C15 C16 113.69(14) . . . yes
C14 C15 C16 116.95(14) . . . no
F1A C16 F2A 99.7(3) . . . yes
F1A C16 F3A 114.0(3) . . . yes
F1A C16 C15 114.43(19) . . . yes
F2A C16 F3A 102.7(3) . . . yes
F2A C16 C15 106.74(19) . . . yes
F3A C16 C15 116.6(3) . . . yes
F4A C16 F5A 100.9(3) . . . yes
F4A C16 F6A 112.8(4) . . . yes
F4A C16 C15 111.8(3) . . . yes
F5A C16 F6A 107.5(4) . . . yes
F5A C16 C15 105.77(19) . . . yes
F6A C16 C15 116.5(3) . . . yes
N1 C1 H1AB 110.00 . . . no
N1 C1 H1A 110.00 . . . no
C2 C1 H1AB 110.00 . . . no
C2 C1 H1A 110.00 . . . no
H1AB C1 H1A 108.00 . . . no
N2 C2 H2AB 110.00 . . . no
N2 C2 H2A 110.00 . . . no
C1 C2 H2AB 110.00 . . . no
C1 C2 H2A 110.00 . . . no
H2AB C2 H2A 108.00 . . . no
N2 C3 H3A 109.00 . . . no
N2 C3 H3B 109.00 . . . no
N2 C3 H3C 109.00 . . . no
H3A C3 H3B 109.00 . . . no
H3A C3 H3C 109.00 . . . no
H3B C3 H3C 109.00 . . . no
N2 C4 H4A 109.00 . . . no
N2 C4 H4B 109.00 . . . no
N2 C4 H4C 109.00 . . . no
H4A C4 H4B 109.00 . . . no
H4A C4 H4C 109.00 . . . no
H4B C4 H4C 109.00 . . . no
N1 C5 H5A 109.00 . . . no
N1 C5 H5B 109.00 . . . no
N1 C5 H5C 109.00 . . . no
H5A C5 H5B 109.00 . . . no
H5A C5 H5C 109.00 . . . no
H5B C5 H5C 109.00 . . . no
N1 C6 H6A 109.00 . . . no
N1 C6 H6B 109.00 . . . no
N1 C6 H6C 109.00 . . . no
H6A C6 H6B 109.00 . . . no
H6A C6 H6C 109.00 . . . no
H6B C6 H6C 109.00 . . . no
C7 C8 H8 118.00 . . . no
C9 C8 H8 118.00 . . . no
C9 C10 H10A 109.00 . . . no
C9 C10 H10B 109.00 . . . no
C9 C10 H10C 109.00 . . . no
H10A C10 H10B 109.00 . . . no
H10A C10 H10C 109.00 . . . no
H10B C10 H10C 109.00 . . . no
C12 C13 H13A 109.00 . . . no
C12 C13 H13B 109.00 . . . no
C12 C13 H13C 109.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 109.00 . . . no
H13B C13 H13C 109.00 . . . no
C12 C14 H14 118.00 . . . no
C15 C14 H14 118.00 . . . no
C15 C16 H16A 109.00 . . . no
C15 C16 H16B 109.00 . . . no
C15 C16 H16C 109.00 . . . no
H16A C16 H16B 109.00 . . . no
H16A C16 H16C 109.00 . . . no
H16B C16 H16C 109.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.0201(13) . . yes
Ni1 O2 2.0484(12) . . yes
Ni1 O3 2.0503(13) . . yes
Ni1 O4 2.0358(13) . . yes
Ni1 N1 2.1449(15) . . yes
Ni1 N2 2.1621(15) . . yes
F1 C11 1.342(2) . . yes
F1A C16 1.303(4) . . yes
F1B C13 1.384(8) . . yes
F2 C11 1.335(2) . . yes
F2A C16 1.423(4) . . yes
F2B C13 1.314(10) . . yes
F3 C11 1.333(2) . . yes
F3A C16 1.297(6) . . yes
F3B C13 1.216(9) . . yes
F4A C16 1.336(8) . . yes
F5A C16 1.395(4) . . yes
F6A C16 1.237(4) . . yes
O1 C7 1.262(2) . . yes
O2 C9 1.251(2) . . yes
O3 C12 1.251(2) . . yes
O4 C15 1.262(2) . . yes
N1 C1 1.483(2) . . yes
N1 C5 1.478(2) . . yes
N1 C6 1.479(2) . . yes
N2 C2 1.482(3) . . yes
N2 C3 1.478(2) . . yes
N2 C4 1.480(3) . . yes
C1 C2 1.516(3) . . no
C7 C8 1.381(2) . . no
C7 C11 1.531(2) . . no
C8 C9 1.425(2) . . no
C9 C10 1.508(2) . . no
C12 C13 1.515(2) . . no
C12 C14 1.418(2) . . no
C14 C15 1.380(2) . . no
C15 C16 1.531(2) . . no
C1 H1AB 0.9900 . . no
C1 H1A 0.9900 . . no
C2 H2AB 0.9900 . . no
C2 H2A 0.9900 . . no
C3 H3A 0.9800 . . no
C3 H3B 0.9800 . . no
C3 H3C 0.9800 . . no
C4 H4A 0.9800 . . no
C4 H4B 0.9800 . . no
C4 H4C 0.9800 . . no
C5 H5A 0.9800 . . no
C5 H5B 0.9800 . . no
C5 H5C 0.9800 . . no
C6 H6A 0.9800 . . no
C6 H6B 0.9800 . . no
C6 H6C 0.9800 . . no
C8 H8 0.9500 . . no
C10 H10A 0.9800 . . no
C10 H10B 0.9800 . . no
C10 H10C 0.9800 . . no
C13 H13A 0.9800 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C14 H14 0.9500 . . no
C16 H16A 0.9800 . . no
C16 H16B 0.9800 . . no
C16 H16C 0.9800 . . no
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
_geom_hbond_publ_flag
C1 H1AB F3B 0.9900 2.4100 3.397(11) 175.00 1_655 yes
C3 H3B O4 0.9800 2.5300 2.988(2) 109.00 . yes
C3 H3B F3B 0.9800 2.5500 3.500(10) 165.00 1_655 yes
C4 H4B O1 0.9800 2.4000 2.940(2) 114.00 . yes
C5 H5A O1 0.9800 2.5200 2.976(2) 108.00 . yes
C6 H6A O4 0.9800 2.3900 2.969(2) 118.00 . yes
C8 H8 F1 0.9500 2.3500 2.735(2) 104.00 . yes
C10 H10B F3B 0.9800 2.5000 3.130(9) 122.00 3_566 yes
C13 H13A F1B 0.9800 2.5200 3.157(9) 123.00 3_565 yes
C13 H13C F2B 0.9800 2.4800 2.939(9) 108.00 3_565 yes
C14 H14 F2B 0.9500 2.3800 2.703(9) 100.00 . yes
C14 H14 F4A 0.9500 2.2900 2.680(7) 104.00 . yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ni1 O1 C7 6.37(13) . . . . no
O3 Ni1 O1 C7 -85.32(13) . . . . no
N1 Ni1 O1 C7 97.91(13) . . . . no
N2 Ni1 O1 C7 -177.62(13) . . . . no
O1 Ni1 O2 C9 -3.39(14) . . . . no
O3 Ni1 O2 C9 84.67(14) . . . . no
O4 Ni1 O2 C9 173.82(14) . . . . no
N1 Ni1 O2 C9 -97.77(14) . . . . no
O1 Ni1 O3 C12 178.38(14) . . . . no
O2 Ni1 O3 C12 88.97(14) . . . . no
O4 Ni1 O3 C12 0.05(15) . . . . no
N2 Ni1 O3 C12 -94.07(14) . . . . no
O2 Ni1 O4 C15 -91.79(13) . . . . no
O3 Ni1 O4 C15 -0.10(13) . . . . no
N1 Ni1 O4 C15 176.60(13) . . . . no
N2 Ni1 O4 C15 92.05(13) . . . . no
O1 Ni1 N1 C1 102.99(11) . . . . no
O1 Ni1 N1 C5 -16.81(11) . . . . no
O1 Ni1 N1 C6 -138.87(11) . . . . no
O2 Ni1 N1 C1 -167.43(11) . . . . no
O2 Ni1 N1 C5 72.78(11) . . . . no
O2 Ni1 N1 C6 -49.29(11) . . . . no
O4 Ni1 N1 C1 -78.54(11) . . . . no
O4 Ni1 N1 C5 161.67(11) . . . . no
O4 Ni1 N1 C6 39.61(11) . . . . no
N2 Ni1 N1 C1 15.78(11) . . . . no
N2 Ni1 N1 C5 -104.01(11) . . . . no
N2 Ni1 N1 C6 133.93(12) . . . . no
O1 Ni1 N2 C2 -81.42(11) . . . . no
O1 Ni1 N2 C3 159.65(11) . . . . no
O1 Ni1 N2 C4 37.91(12) . . . . no
O3 Ni1 N2 C2 -169.40(11) . . . . no
O3 Ni1 N2 C3 71.67(11) . . . . no
O3 Ni1 N2 C4 -50.08(12) . . . . no
O4 Ni1 N2 C2 101.27(11) . . . . no
O4 Ni1 N2 C3 -17.66(11) . . . . no
O4 Ni1 N2 C4 -139.41(12) . . . . no
N1 Ni1 N2 C2 13.22(11) . . . . no
N1 Ni1 N2 C3 -105.71(11) . . . . no
N1 Ni1 N2 C4 132.55(12) . . . . no
Ni1 O1 C7 C8 -6.9(3) . . . . no
Ni1 O1 C7 C11 173.04(10) . . . . no
Ni1 O2 C9 C8 0.2(2) . . . . no
Ni1 O2 C9 C10 -179.34(11) . . . . no
Ni1 O3 C12 C13 -177.29(11) . . . . no
Ni1 O3 C12 C14 1.6(2) . . . . no
Ni1 O4 C15 C14 -1.6(2) . . . . no
Ni1 O4 C15 C16 178.02(10) . . . . no
Ni1 N1 C1 C2 -42.80(17) . . . . no
C5 N1 C1 C2 78.22(18) . . . . no
C6 N1 C1 C2 -163.48(15) . . . . no
Ni1 N2 C2 C1 -40.50(17) . . . . no
C3 N2 C2 C1 79.97(18) . . . . no
C4 N2 C2 C1 -161.84(16) . . . . no
N1 C1 C2 N2 59.5(2) . . . . no
O1 C7 C8 C9 2.0(3) . . . . no
C11 C7 C8 C9 -178.03(15) . . . . no
O1 C7 C11 F1 174.40(14) . . . . no
O1 C7 C11 F2 -64.69(18) . . . . no
O1 C7 C11 F3 53.8(2) . . . . no
C8 C7 C11 F1 -5.6(2) . . . . no
C8 C7 C11 F2 115.29(17) . . . . no
C8 C7 C11 F3 -126.20(17) . . . . no
C7 C8 C9 O2 1.9(3) . . . . no
C7 C8 C9 C10 -178.60(15) . . . . no
O3 C12 C14 C15 -3.4(3) . . . . no
C13 C12 C14 C15 175.49(16) . . . . no
C12 C14 C15 O4 3.4(3) . . . . no
C12 C14 C15 C16 -176.16(15) . . . . no
