#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/46/2204600.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2204600
loop_
_publ_author_name
'Ze-Qun Yan'
_publ_section_title
;
 trans-Diaquabis{2-[3-(dimethylamino)prop-2-enoyl]pyridine}nickel(II)
 bis(tetrafluoroborate) dimethylformamide tetrasolvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1957
_journal_page_last               m1958
_journal_paper_doi               10.1107/S1600536804029952
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Ni (C10 H12 N2 O)2 (H2 O)2] (B F4)2, 4C3 H7 N O'
_chemical_formula_moiety         'C20 H28 N4 Ni O4 2+, 2B1 F4 -, 4C3 H7 N O'
_chemical_formula_sum            'C32 H56 B2 F8 N8 Ni O8'
_chemical_formula_weight         913.18
_chemical_name_systematic
;
trans-Diaquabis[2-[3-(dimethylamino)prop-2-enoyl]pyridine]nickel(II)
bis(tetrafluoroborate) dimethylformamide tetrasolvate
;
_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                107.744(5)
_cell_angle_beta                 93.331(5)
_cell_angle_gamma                118.732(5)
_cell_formula_units_Z            1
_cell_length_a                   10.036(3)
_cell_length_b                   10.384(3)
_cell_length_c                   13.384(3)
_cell_measurement_reflns_used    652
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.98
_cell_measurement_theta_min      3.22
_cell_volume                     1129.4(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5657
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.540
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         3835
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0742
_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)+(0.1115P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.2005
_reflns_number_gt                2265
_reflns_number_total             3835
_reflns_threshold_expression     I>2s/(I)
_cod_data_source_file            ac6127.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2204600
_cod_database_fobs_code          2204600
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ni1 0.0000 1.0000 1.0000 0.0422(4) Uani d S 1 . . Ni
O1 0.0636(5) 0.8447(4) 1.0085(3) 0.0470(10) Uani d . 1 . . O
N1 0.0135(5) 0.9157(5) 0.8445(3) 0.0418(11) Uani d . 1 . . N
N2 0.2342(6) 0.5608(5) 1.0142(4) 0.0536(13) Uani d . 1 . . N
C1 -0.0127(7) 0.9592(7) 0.7651(5) 0.0509(15) Uani d . 1 . . C
H1A -0.0359 1.0387 0.7803 0.061 Uiso calc R 1 . . H
C2 -0.0064(8) 0.8910(8) 0.6625(5) 0.0597(17) Uani d . 1 . . C
H2A -0.0225 0.9257 0.6091 0.072 Uiso calc R 1 . . H
C3 0.0239(8) 0.7699(8) 0.6381(5) 0.0635(18) Uani d . 1 . . C
H3A 0.0255 0.7195 0.5681 0.076 Uiso calc R 1 . . H
C4 0.0516(7) 0.7259(7) 0.7208(5) 0.0540(16) Uani d . 1 . . C
H4A 0.0724 0.6448 0.7068 0.065 Uiso calc R 1 . . H
C5 0.0486(6) 0.8020(6) 0.8239(4) 0.0409(13) Uani d . 1 . . C
C6 0.0846(6) 0.7735(6) 0.9222(4) 0.0398(13) Uani d . 1 . . C
C7 0.1389(7) 0.6697(7) 0.9149(5) 0.0478(14) Uani d . 1 . . C
H7A 0.1487 0.6161 0.8488 0.057 Uiso calc R 1 . . H
C8 0.1774(7) 0.6481(7) 1.0060(5) 0.0491(15) Uani d . 1 . . C
H8A 0.1613 0.7016 1.0691 0.059 Uiso calc R 1 . . H
C9 0.2788(8) 0.5558(8) 1.1166(6) 0.069(2) Uani d . 1 . . C
H9A 0.2542 0.6191 1.1720 0.104 Uiso calc R 1 . . H
H9B 0.3894 0.5970 1.1341 0.104 Uiso calc R 1 . . H
H9C 0.2225 0.4481 1.1121 0.104 Uiso calc R 1 . . H
C10 0.2652(11) 0.4710(10) 0.9198(6) 0.092(3) Uani d . 1 . . C
H10A 0.2308 0.4827 0.8565 0.138 Uiso calc R 1 . . H
H10B 0.2095 0.3607 0.9095 0.138 Uiso calc R 1 . . H
H10C 0.3756 0.5109 0.9320 0.138 Uiso calc R 1 . . H
C11 0.6093(13) 0.5298(16) 0.6777(10) 0.106(7) Uani d PD 0.64(2) A 1 C
H11A 0.7102 0.5617 0.6688 0.127 Uiso calc PR 0.64(2) A 1 H
C12 0.3201(13) 0.359(2) 0.6150(14) 0.165(11) Uani d PD 0.64(2) A 1 C
H12A 0.2616 0.2608 0.6251 0.247 Uiso calc PR 0.64(2) A 1 H
H12B 0.2661 0.3526 0.5504 0.247 Uiso calc PR 0.64(2) A 1 H
H12C 0.3304 0.4442 0.6760 0.247 Uiso calc PR 0.64(2) A 1 H
C13 0.487(3) 0.285(2) 0.5112(11) 0.141(10) Uani d PD 0.64(2) A 1 C
H13A 0.3840 0.1958 0.4710 0.211 Uiso calc PR 0.64(2) A 1 H
H13B 0.5493 0.2471 0.5338 0.211 Uiso calc PR 0.64(2) A 1 H
H13C 0.5352 0.3416 0.4663 0.211 Uiso calc PR 0.64(2) A 1 H
O3 0.5784(15) 0.6128(15) 0.7602(10) 0.108(6) Uani d PD 0.64(2) A 1 O
O3' 0.600(4) 0.598(5) 0.736(3) 0.18(2) Uani d PD 0.36(2) A 2 O
C11' 0.449(4) 0.481(4) 0.698(2) 0.18(3) Uani d PD 0.36(2) A 2 C
H11B 0.3600 0.4650 0.7224 0.219 Uiso calc PR 0.36(2) A 2 H
C12' 0.350(3) 0.232(2) 0.5342(19) 0.16(2) Uani d PD 0.36(2) A 2 C
H12D 0.2517 0.2143 0.5503 0.242 Uiso calc PR 0.36(2) A 2 H
H12E 0.3687 0.1542 0.5445 0.242 Uiso calc PR 0.36(2) A 2 H
H12F 0.3454 0.2231 0.4604 0.242 Uiso calc PR 0.36(2) A 2 H
C13' 0.633(2) 0.435(4) 0.594(4) 0.19(2) Uani d PD 0.36(2) A 2 C
H13D 0.6541 0.3560 0.5993 0.286 Uiso calc PR 0.36(2) A 2 H
H13E 0.7060 0.5353 0.6512 0.286 Uiso calc PR 0.36(2) A 2 H
H13F 0.6425 0.4438 0.5255 0.286 Uiso calc PR 0.36(2) A 2 H
C14 0.4328(11) 1.0661(11) 0.8836(9) 0.159(7) Uani d D 1 . . C
H14A 0.4441 1.0345 0.9424 0.191 Uiso d R 1 . . H
C15 0.4395(12) 1.0159(14) 0.6821(7) 0.126(4) Uani d D 1 . . C
H15A 0.4785 0.9658 0.6296 0.190 Uiso d R 1 . . H
H15B 0.3284 0.9658 0.6562 0.190 Uiso d R 1 . . H
H15C 0.4900 1.1264 0.6934 0.190 Uiso d R 1 . . H
C16 0.5486(15) 0.9215(14) 0.7940(9) 0.147(4) Uani d D 1 . . C
H16A 0.5726 0.8845 0.7266 0.220 Uiso d R 1 . . H
H16B 0.6437 0.9907 0.8503 0.220 Uiso d R 1 . . H
H16C 0.4797 0.8324 0.8113 0.220 Uiso d R 1 . . H
B1 0.1042(10) 0.7621(10) 0.3590(6) 0.075(2) Uani d D 1 . . B
F1 0.1212(8) 0.7738(8) 0.2633(4) 0.145(2) Uani d D 1 B . F
F2 -0.0272(10) 0.6284(8) 0.3498(6) 0.171(3) Uani d D 1 B 1 F
F3 0.2379(17) 0.805(4) 0.4221(16) 0.168(12) Uani d PD 0.52(4) B 1 F
F4 0.049(4) 0.855(4) 0.406(2) 0.200(13) Uani d PD 0.52(4) B 1 F
F3' 0.131(3) 0.8928(15) 0.4327(12) 0.158(11) Uani d PD 0.48(4) B 2 F
F4' 0.179(3) 0.696(3) 0.3867(18) 0.176(10) Uani d PD 0.48(4) B 2 F
N3 0.4744(8) 0.3885(8) 0.6050(5) 0.0828(19) Uani d D 1 . . N
N4 0.4718(8) 1.0044(8) 0.7837(5) 0.0818(19) Uani d D 1 . . N
O2 0.2371(5) 1.1800(5) 1.0426(3) 0.0574(11) Uani d . 1 . . O
H2B 0.2900 1.1860 0.9950 0.069 Uiso d R 1 . . H
H2C 0.2803 1.2471 1.1073 0.069 Uiso d R 1 . . H
O4 0.3877(12) 1.1488(12) 0.8901(9) 0.229(7) Uani d D 1 . . O
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'
B B 0.0013 0.0007 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ni1 O1 . 2_577 180.000(3) yes
O1 Ni1 N1 . . 80.00(16) yes
O1 Ni1 N1 2_577 . 100.00(16) yes
O1 Ni1 N1 . 2_577 100.00(16) yes
O1 Ni1 N1 2_577 2_577 80.00(16) yes
N1 Ni1 N1 . 2_577 180.000(2) yes
O1 Ni1 O2 . 2_577 90.27(16) yes
O1 Ni1 O2 2_577 2_577 89.73(16) yes
N1 Ni1 O2 . 2_577 90.02(17) yes
N1 Ni1 O2 2_577 2_577 89.98(17) yes
O1 Ni1 O2 . . 89.73(16) yes
O1 Ni1 O2 2_577 . 90.27(16) yes
N1 Ni1 O2 . . 89.98(17) yes
N1 Ni1 O2 2_577 . 90.02(17) yes
O2 Ni1 O2 2_577 . 180.0 yes
C6 O1 Ni1 . . 115.1(3) ?
C1 N1 C5 . . 119.6(5) ?
C1 N1 Ni1 . . 126.6(4) ?
C5 N1 Ni1 . . 113.7(3) ?
C8 N2 C9 . . 121.8(5) ?
C8 N2 C10 . . 121.2(5) ?
C9 N2 C10 . . 116.8(5) ?
N1 C1 C2 . . 122.0(6) ?
N1 C1 H1A . . 119.0 ?
C2 C1 H1A . . 119.0 ?
C1 C2 C3 . . 119.6(6) ?
C1 C2 H2A . . 120.2 ?
C3 C2 H2A . . 120.2 ?
C2 C3 C4 . . 118.1(6) ?
C2 C3 H3A . . 120.9 ?
C4 C3 H3A . . 120.9 ?
C5 C4 C3 . . 120.0(6) ?
C5 C4 H4A . . 120.0 ?
C3 C4 H4A . . 120.0 ?
N1 C5 C4 . . 120.6(5) ?
N1 C5 C6 . . 113.4(4) ?
C4 C5 C6 . . 126.0(5) ?
O1 C6 C7 . . 123.0(5) ?
O1 C6 C5 . . 117.4(4) ?
C7 C6 C5 . . 119.6(5) ?
C8 C7 C6 . . 119.6(5) ?
C8 C7 H7A . . 120.2 ?
C6 C7 H7A . . 120.2 ?
N2 C8 C7 . . 127.4(6) ?
N2 C8 H8A . . 116.3 ?
C7 C8 H8A . . 116.3 ?
N2 C9 H9A . . 109.5 ?
N2 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
N2 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
N2 C10 H10A . . 109.5 ?
N2 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
N2 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
O3 C11 N3 . . 113.7(10) ?
O3 C11 H11A . . 123.1 ?
N3 C11 H11A . . 123.1 ?
N3 C12 H12A . . 109.5 ?
N3 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
N3 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N3 C13 H13A . . 109.5 ?
N3 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
N3 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
O3' C11' N3 . . 95(3) ?
O3' C11' H11B . . 132.6 ?
N3 C11' H11B . . 132.6 ?
N3 C12' H12D . . 109.5 ?
N3 C12' H12E . . 109.5 ?
H12D C12' H12E . . 109.5 ?
N3 C12' H12F . . 109.5 ?
H12D C12' H12F . . 109.5 ?
H12E C12' H12F . . 109.5 ?
N3 C13' H13D . . 109.5 ?
N3 C13' H13E . . 109.5 ?
H13D C13' H13E . . 109.5 ?
N3 C13' H13F . . 109.5 ?
H13D C13' H13F . . 109.5 ?
H13E C13' H13F . . 109.5 ?
O4 C14 N4 . . 119.5(12) ?
O4 C14 H14A . . 120.9 ?
N4 C14 H14A . . 119.6 ?
N4 C15 H15A . . 110.9 ?
N4 C15 H15B . . 109.3 ?
H15A C15 H15B . . 109.5 ?
N4 C15 H15C . . 108.2 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
N4 C16 H16A . . 109.2 ?
N4 C16 H16B . . 110.2 ?
H16A C16 H16B . . 109.5 ?
N4 C16 H16C . . 109.0 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
F3' B1 F4' . . 116.0(12) ?
F3' B1 F3 . . 80.2(15) ?
F4' B1 F3 . . 40.7(11) ?
F3' B1 F1 . . 113.0(10) ?
F4' B1 F1 . . 111.3(12) ?
F3 B1 F1 . . 112.4(9) ?
F3' B1 F4 . . 31.6(17) ?
F4' B1 F4 . . 139.2(15) ?
F3 B1 F4 . . 110.6(13) ?
F1 B1 F4 . . 107.0(10) ?
F3' B1 F2 . . 116.3(12) ?
F4' B1 F2 . . 85.1(14) ?
F3 B1 F2 . . 119.1(14) ?
F1 B1 F2 . . 112.3(7) ?
F4 B1 F2 . . 93.2(16) ?
C11 N3 C11' . . 63.5(15) ?
C11 N3 C12' . . 170.7(17) ?
C11' N3 C12' . . 121.2(15) ?
C11 N3 C13 . . 121.0(11) ?
C11' N3 C13 . . 175.2(16) ?
C12' N3 C13 . . 54.1(12) ?
C11 N3 C12 . . 119.7(8) ?
C11' N3 C12 . . 57.2(14) ?
C12' N3 C12 . . 67.0(15) ?
C13 N3 C12 . . 118.6(10) ?
C11 N3 C13' . . 56.7(14) ?
C11' N3 C13' . . 120.1(15) ?
C12' N3 C13' . . 117.3(14) ?
C13 N3 C13' . . 64.3(14) ?
C12 N3 C13' . . 174(2) ?
C16 N4 C15 . . 119.7(7) ?
C16 N4 C14 . . 112.5(7) ?
C15 N4 C14 . . 127.8(7) ?
Ni1 O2 H2B . . 120.0 ?
Ni1 O2 H2C . . 120.0 ?
H2B O2 H2C . . 120.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O1 . 2.028(3) yes
Ni1 O1 2_577 2.028(3) yes
Ni1 N1 . 2.038(4) yes
Ni1 N1 2_577 2.038(4) yes
Ni1 O2 2_577 2.097(4) yes
Ni1 O2 . 2.097(4) yes
O1 C6 . 1.259(6) ?
N1 C1 . 1.333(7) ?
N1 C5 . 1.344(7) ?
N2 C8 . 1.307(7) ?
N2 C9 . 1.441(8) ?
N2 C10 . 1.472(8) ?
C1 C2 . 1.360(8) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.382(9) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.380(9) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.376(7) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.494(8) ?
C6 C7 . 1.406(7) ?
C7 C8 . 1.371(8) ?
C7 H7A . 0.9300 ?
C8 H8A . 0.9300 ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
C11 O3 . 1.332(8) ?
C11 N3 . 1.414(10) ?
C11 H11A . 0.9300 ?
C12 N3 . 1.450(9) ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C13 N3 . 1.441(9) ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
O3' C11' . 1.339(9) ?
C11' N3 . 1.439(11) ?
C11' H11B . 0.9300 ?
C12' N3 . 1.440(10) ?
C12' H12D . 0.9600 ?
C12' H12E . 0.9600 ?
C12' H12F . 0.9600 ?
C13' N3 . 1.452(11) ?
C13' H13D . 0.9600 ?
C13' H13E . 0.9600 ?
C13' H13F . 0.9600 ?
C14 O4 . 1.134(10) ?
C14 N4 . 1.460(9) ?
C14 H14A . 0.9599 ?
C15 N4 . 1.433(7) ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
C16 N4 . 1.432(8) ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
B1 F3' . 1.300(9) ?
B1 F4' . 1.335(10) ?
B1 F3 . 1.331(9) ?
B1 F1 . 1.336(7) ?
B1 F4 . 1.345(10) ?
B1 F2 . 1.342(8) ?
O2 H2B . 0.8501 ?
O2 H2C . 0.8500 ?
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_site_symmetry_1
_geom_torsion
O1 Ni1 O1 C6 2_577 11E1(10)
N1 Ni1 O1 C6 . 1.3(4)
N1 Ni1 O1 C6 2_577 -178.7(4)
O2 Ni1 O1 C6 2_577 91.2(4)
O2 Ni1 O1 C6 . -88.8(4)
O1 Ni1 N1 C1 . -179.3(5)
O1 Ni1 N1 C1 2_577 0.7(5)
N1 Ni1 N1 C1 2_577 -15E1(10)
O2 Ni1 N1 C1 2_577 90.4(5)
O2 Ni1 N1 C1 . -89.6(5)
O1 Ni1 N1 C5 . 2.6(4)
O1 Ni1 N1 C5 2_577 -177.4(4)
N1 Ni1 N1 C5 2_577 3E1(10)
O2 Ni1 N1 C5 2_577 -87.7(4)
O2 Ni1 N1 C5 . 92.3(4)
C5 N1 C1 C2 . 0.6(9)
Ni1 N1 C1 C2 . -177.4(5)
N1 C1 C2 C3 . 1.7(10)
C1 C2 C3 C4 . -2.0(10)
C2 C3 C4 C5 . 0.0(10)
C1 N1 C5 C4 . -2.6(8)
Ni1 N1 C5 C4 . 175.7(4)
C1 N1 C5 C6 . 176.4(5)
Ni1 N1 C5 C6 . -5.4(6)
C3 C4 C5 N1 . 2.3(9)
C3 C4 C5 C6 . -176.5(6)
Ni1 O1 C6 C7 . 175.7(4)
Ni1 O1 C6 C5 . -4.6(6)
N1 C5 C6 O1 . 6.8(7)
C4 C5 C6 O1 . -174.4(5)
N1 C5 C6 C7 . -173.5(5)
C4 C5 C6 C7 . 5.4(9)
O1 C6 C7 C8 . -2.7(9)
C5 C6 C7 C8 . 177.6(5)
C9 N2 C8 C7 . 176.1(6)
C10 N2 C8 C7 . 0.2(10)
C6 C7 C8 N2 . -177.6(6)
O3 C11 N3 C11' . -2(2)
O3 C11 N3 C12' . -125(8)
O3 C11 N3 C13 . 179.9(15)
O3 C11 N3 C12 . 9(2)
O3 C11 N3 C13' . -177(3)
O3' C11' N3 C11 . 3(3)
O3' C11' N3 C12' . 174(3)
O3' C11' N3 C13 . 16E1(2)
O3' C11' N3 C12 . -165(5)
O3' C11' N3 C13' . 8(5)
O4 C14 N4 C16 . 171.3(11)
O4 C14 N4 C15 . -9.9(16)
