#------------------------------------------------------------------------------
#$Date: 2018-05-20 22:43:20 +0300 (Sun, 20 May 2018) $
#$Revision: 207867 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/35/4033567.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_4033567
loop_
_publ_author_name
'Illán-Cabeza, Nuria A'
'Jiménez-Pulido, Sonia B'
'Hueso-Ureña, Francisco'
'Ramírez-Expósito, María J'
'Sánchez-Sánchez, Purificación'
'Martínez-Martos, José M'
'Moreno-Carretero, Miguel N'
_publ_section_title
;
 Effects on estrogen-dependent and triple negative breast cancer cells
 growth of Ni(II), Zn(II) and Cd(II) complexes with the Schiff base
 derived from pyridine-2-carboxaldehyde and 5,6-diamino-1,3-dimethyluracil
 explored through the renin-angiotensin system (RAS)-regulating
 aminopeptidases.
;
_journal_name_full               'Journal of inorganic biochemistry'
_journal_page_first              52
_journal_page_last               62
_journal_paper_doi               10.1016/j.jinorgbio.2018.04.022
_journal_volume                  185
_journal_year                    2018
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C24 H26 N12 Ni1 O11'
_chemical_formula_sum            'C24 H26 N12 Ni O11'
_chemical_formula_weight         717.28
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2017-01-13T12:14:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 107.177(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.417(6)
_cell_length_b                   13.167(4)
_cell_length_c                   17.650(5)
_cell_measurement_reflns_used    113
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     5865(3)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      0.01
_diffrn_orient_matrix_UB_12      0
_diffrn_orient_matrix_UB_13      0
_diffrn_orient_matrix_UB_21      0
_diffrn_orient_matrix_UB_22      0.01
_diffrn_orient_matrix_UB_23      0
_diffrn_orient_matrix_UB_31      0
_diffrn_orient_matrix_UB_32      0
_diffrn_orient_matrix_UB_33      0.01
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1156
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69867
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         3.094
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.8966
_exptl_absorpt_correction_T_min  0.7551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6738
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.106
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0820P)²+21.7888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1734
_reflns_Friedel_coverage         0
_reflns_number_gt                4543
_reflns_number_total             6738
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            archive_Ni1691.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4033567
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_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
NI Ni 0.62292(2) 0.22489(3) 0.07274(3) 0.02314(15) Uani 1 1 d . . . . .
O41 O 0.59969(10) 0.20505(19) -0.04954(16) 0.0268(6) Uani 1 1 d . . . . .
C6F2 C 0.60832(17) -0.0072(3) 0.0771(2) 0.0291(9) Uani 1 1 d . . . . .
H6F2 H 0.641827 -0.013595 0.070515 0.035 Uiso 1 1 calc R U . . .
C511 C 0.73173(16) 0.1748(3) 0.1220(2) 0.0281(8) Uani 1 1 d . . . . .
O1N O 0.58945(11) 0.4801(2) 0.26666(17) 0.0363(7) Uani 1 1 d . . . . .
O22 O 0.54773(12) 0.68201(19) 0.08033(19) 0.0389(7) Uani 1 1 d . . . . .
O42 O 0.62732(10) 0.38392(17) 0.05458(15) 0.0241(6) Uani 1 1 d . . . . .
O21 O 0.65476(12) 0.0895(3) -0.25360(18) 0.0462(8) Uani 1 1 d . . . . .
N11 N 0.71489(13) 0.0904(2) -0.13053(19) 0.0280(7) Uani 1 1 d . . . . .
N1N N 0.63182(14) 0.5300(3) 0.2894(2) 0.0346(8) Uani 1 1 d . . . . .
N12 N 0.50932(12) 0.5360(2) 0.10401(18) 0.0243(7) Uani 1 1 d . . . . .
O2N O 0.65691(15) 0.5489(3) 0.2425(2) 0.0631(11) Uani 1 1 d . . . . .
N51 N 0.69292(12) 0.1771(2) 0.05802(19) 0.0243(7) Uani 1 1 d . . . . .
N31 N 0.62805(13) 0.1531(2) -0.15241(19) 0.0292(7) Uani 1 1 d . . . . .
N32 N 0.58529(12) 0.5328(2) 0.06095(19) 0.0241(7) Uani 1 1 d . . . . .
O3N O 0.64870(13) 0.5573(3) 0.35991(19) 0.0595(11) Uani 1 1 d . . . . .
C62 C 0.51030(14) 0.4313(3) 0.1131(2) 0.0215(7) Uani 1 1 d . . . . .
N1F1 N 0.67070(13) 0.2394(2) 0.18732(19) 0.0266(7) Uani 1 1 d . . . . .
C32 C 0.62619(16) 0.5894(3) 0.0372(3) 0.0342(10) Uani 1 1 d . . . . .
H32A H 0.611672 0.652518 0.013123 0.051 Uiso 1 1 calc R U . . .
H32B H 0.637919 0.549871 -0.000113 0.051 Uiso 1 1 calc R U . . .
H32C H 0.655672 0.602822 0.083129 0.051 Uiso 1 1 calc R U . . .
C51 C 0.68854(15) 0.1501(3) -0.0199(2) 0.0239(8) Uani 1 1 d . . . . .
N1F2 N 0.58955(13) 0.0851(2) 0.08302(19) 0.0255(7) Uani 1 1 d . . . . .
C512 C 0.52202(17) 0.1999(3) 0.0937(2) 0.0253(8) Uani 1 1 d . . . . .
N52 N 0.55411(12) 0.2711(2) 0.08913(17) 0.0214(6) Uani 1 1 d . . . . .
C22 C 0.54791(15) 0.5895(3) 0.0820(2) 0.0276(8) Uani 1 1 d . . . . .
C12 C 0.46961(16) 0.5971(3) 0.1266(2) 0.0295(9) Uani 1 1 d . . . . .
H12A H 0.479103 0.602136 0.183302 0.044 Uiso 1 1 calc R U . . .
H12B H 0.435517 0.565375 0.107006 0.044 Uiso 1 1 calc R U . . .
H12C H 0.468248 0.663869 0.104158 0.044 Uiso 1 1 calc R U . . .
C52 C 0.54755(15) 0.3763(3) 0.0887(2) 0.0221(7) Uani 1 1 d . . . . .
C3F1 C 0.76198(17) 0.2275(3) 0.2645(2) 0.0333(9) Uani 1 1 d . . . . .
H3F1 H 0.796526 0.208229 0.268358 0.04 Uiso 1 1 calc R U . . .
C11 C 0.75150(17) 0.0315(3) -0.1619(3) 0.0354(10) Uani 1 1 d . . . . .
H11A H 0.78402 0.068437 -0.153607 0.053 Uiso 1 1 calc R U . . .
H11B H 0.735724 0.020239 -0.217698 0.053 Uiso 1 1 calc R U . . .
H11C H 0.758653 -0.032658 -0.135058 0.053 Uiso 1 1 calc R U . . .
C2F2 C 0.54111(15) 0.0949(3) 0.0929(2) 0.0245(8) Uani 1 1 d . . . . .
C41 C 0.63696(15) 0.1703(3) -0.0729(2) 0.0247(8) Uani 1 1 d . . . . .
C42 C 0.58875(14) 0.4288(3) 0.0683(2) 0.0215(7) Uani 1 1 d . . . . .
C5F2 C 0.57939(17) -0.0948(3) 0.0804(2) 0.0330(9) Uani 1 1 d . . . . .
H5F2 H 0.592969 -0.158622 0.075094 0.04 Uiso 1 1 calc R U . . .
C21 C 0.66513(17) 0.1086(3) -0.1836(2) 0.0327(9) Uani 1 1 d . . . . .
C3F2 C 0.51078(16) 0.0114(3) 0.0992(2) 0.0288(9) Uani 1 1 d . . . . .
H3F2 H 0.478042 0.019504 0.108159 0.035 Uiso 1 1 calc R U . . .
C2F1 C 0.72168(16) 0.2136(3) 0.1942(2) 0.0278(8) Uani 1 1 d . . . . .
C4F1 C 0.75003(18) 0.2705(3) 0.3290(3) 0.0389(10) Uani 1 1 d . . . . .
H4F1 H 0.776493 0.281841 0.376406 0.047 Uiso 1 1 calc R U . . .
C6F1 C 0.65975(18) 0.2783(3) 0.2496(3) 0.0342(9) Uani 1 1 d . . . . .
H6F1 H 0.624739 0.294522 0.245253 0.041 Uiso 1 1 calc R U . . .
C5F1 C 0.69813(18) 0.2961(3) 0.3215(3) 0.0383(10) Uani 1 1 d . . . . .
H5F1 H 0.688977 0.324798 0.363734 0.046 Uiso 1 1 calc R U . . .
C4F2 C 0.53048(17) -0.0847(3) 0.0918(2) 0.0311(9) Uani 1 1 d . . . . .
H4F2 H 0.510556 -0.142057 0.094554 0.037 Uiso 1 1 calc R U . . .
C31 C 0.57569(17) 0.1722(4) -0.2092(3) 0.0400(11) Uani 1 1 d . . . . .
H31A H 0.553202 0.204303 -0.182401 0.06 Uiso 1 1 calc R U . . .
H31B H 0.560172 0.109001 -0.231621 0.06 Uiso 1 1 calc R U . . .
H31C H 0.579513 0.215883 -0.250765 0.06 Uiso 1 1 calc R U . . .
N2N N 0.6200(7) 0.8684(6) 0.8870(12) 0.356(12) Uani 1 1 d . . . . .
O6N O 0.5897(7) 0.9174(5) 0.8249(11) 0.337 Uani 1 1 d . . . . .
O4N O 0.6065(3) 0.7879(3) 0.9066(5) 0.141 Uani 1 1 d . . . . .
O2W O 0.7482(8) 0.8493(9) 0.9914(5) 0.175(8) Uani 0.5 1 d . . P . .
O5N O 0.6642(6) 0.9080(7) 0.9266(10) 0.313 Uani 1 1 d . . . . .
N62 N 0.47528(15) 0.3917(3) 0.1445(2) 0.0296(8) Uani 1 1 d . . . . .
O1W O 0.5 0.2068(4) 0.25 0.196(7) Uani 1 2 d S T P . .
N61 N 0.77668(14) 0.0894(3) -0.0078(2) 0.0305(8) Uani 1 1 d . . . . .
C61 C 0.72744(15) 0.1093(3) -0.0512(2) 0.0254(8) Uani 1 1 d . . . . .
H511 H 0.7691(18) 0.147(3) 0.125(2) 0.039(12) Uiso 1 1 d . . . . .
H612 H 0.4535(17) 0.434(4) 0.162(2) 0.034(12) Uiso 1 1 d . . . . .
H611 H 0.803(2) 0.082(4) -0.034(3) 0.058(15) Uiso 1 1 d . . . . .
H621 H 0.7867(19) 0.093(4) 0.043(3) 0.041(14) Uiso 1 1 d . . . . .
H512 H 0.4908(19) 0.204(3) 0.099(3) 0.037(13) Uiso 1 1 d . . . . .
H622 H 0.479(2) 0.338(4) 0.157(3) 0.045(15) Uiso 1 1 d . . . . .
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 0 '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 0.006 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.12
-1 0 0 0.09
4 3 2 0.127
-2 3 2 0.129
8 -3 -2 0.174
-12 -11 -7 0.157
0 -1 0 0.225
-3 6 1 0.144
0 0 1 0.027
0 0 -1 0.075
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
N52 NI N51 179.04(12) . .
N52 NI N1F1 98.55(12) . .
N51 NI N1F1 80.65(13) . .
N52 NI N1F2 80.25(12) . .
N51 NI N1F2 99.34(12) . .
N1F1 NI N1F2 98.65(12) . .
N52 NI O41 100.64(11) . .
N51 NI O41 80.20(12) . .
N1F1 NI O41 160.38(12) . .
N1F2 NI O41 88.65(11) . .
N52 NI O42 79.41(11) . .
N51 NI O42 101.08(11) . .
N1F1 NI O42 90.67(11) . .
N1F2 NI O42 158.68(11) . .
O41 NI O42 88.84(10) . .
C41 O41 NI 111.5(2) . .
N1F2 C6F2 C5F2 122.1(4) . .
N1F2 C6F2 H6F2 119 . .
C5F2 C6F2 H6F2 119 . .
N51 C511 C2F1 117.0(3) . .
N51 C511 H511 124(2) . .
C2F1 C511 H511 119(2) . .
C42 O42 NI 110.5(2) . .
C61 N11 C21 123.7(3) . .
C61 N11 C11 119.7(3) . .
C21 N11 C11 115.7(3) . .
O2N N1N O3N 120.6(4) . .
O2N N1N O1N 119.8(4) . .
O3N N1N O1N 119.6(3) . .
C22 N12 C62 123.2(3) . .
C22 N12 C12 116.1(3) . .
C62 N12 C12 120.3(3) . .
C511 N51 C51 132.5(3) . .
C511 N51 NI 114.5(3) . .
C51 N51 NI 113.0(2) . .
C41 N31 C21 123.2(3) . .
C41 N31 C31 120.8(3) . .
C21 N31 C31 115.7(3) . .
C22 N32 C42 123.2(3) . .
C22 N32 C32 116.7(3) . .
C42 N32 C32 119.8(3) . .
N62 C62 N12 116.8(3) . .
N62 C62 C52 125.0(3) . .
N12 C62 C52 118.2(3) . .
C6F1 N1F1 C2F1 118.5(4) . .
C6F1 N1F1 NI 129.4(3) . .
C2F1 N1F1 NI 111.7(2) . .
N32 C32 H32A 109.5 . .
N32 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N32 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N51 C51 C61 128.9(3) . .
N51 C51 C41 112.6(3) . .
C61 C51 C41 118.5(3) . .
C6F2 N1F2 C2F2 119.3(3) . .
C6F2 N1F2 NI 128.9(3) . .
C2F2 N1F2 NI 111.8(2) . .
N52 C512 C2F2 116.8(4) . .
N52 C512 H512 129(3) . .
C2F2 C512 H512 114(3) . .
C512 N52 C52 130.0(3) . .
C512 N52 NI 115.4(2) . .
C52 N52 NI 114.5(2) . .
O22 C22 N32 122.3(4) . .
O22 C22 N12 121.2(3) . .
N32 C22 N12 116.5(3) . .
N12 C12 H12A 109.5 . .
N12 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N12 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C62 C52 N52 127.9(3) . .
C62 C52 C42 119.4(3) . .
N52 C52 C42 112.4(3) . .
C2F1 C3F1 C4F1 119.1(4) . .
C2F1 C3F1 H3F1 120.4 . .
C4F1 C3F1 H3F1 120.4 . .
N11 C11 H11A 109.5 . .
N11 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N11 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N1F2 C2F2 C3F2 121.9(3) . .
N1F2 C2F2 C512 115.6(3) . .
C3F2 C2F2 C512 122.4(4) . .
O41 C41 N31 118.7(3) . .
O41 C41 C51 122.5(3) . .
N31 C41 C51 118.8(3) . .
O42 C42 N32 118.9(3) . .
O42 C42 C52 122.8(3) . .
N32 C42 C52 118.2(3) . .
C4F2 C5F2 C6F2 118.6(4) . .
C4F2 C5F2 H5F2 120.7 . .
C6F2 C5F2 H5F2 120.7 . .
O21 C21 N31 121.3(4) . .
O21 C21 N11 122.4(4) . .
N31 C21 N11 116.3(3) . .
C2F2 C3F2 C4F2 118.3(4) . .
C2F2 C3F2 H3F2 120.9 . .
C4F2 C3F2 H3F2 120.9 . .
N1F1 C2F1 C3F1 121.7(4) . .
N1F1 C2F1 C511 116.0(3) . .
C3F1 C2F1 C511 122.3(4) . .
C5F1 C4F1 C3F1 118.7(4) . .
C5F1 C4F1 H4F1 120.7 . .
C3F1 C4F1 H4F1 120.7 . .
N1F1 C6F1 C5F1 123.0(4) . .
N1F1 C6F1 H6F1 118.5 . .
C5F1 C6F1 H6F1 118.5 . .
C4F1 C5F1 C6F1 118.9(4) . .
C4F1 C5F1 H5F1 120.5 . .
C6F1 C5F1 H5F1 120.5 . .
C5F2 C4F2 C3F2 119.8(4) . .
C5F2 C4F2 H4F2 120.1 . .
C3F2 C4F2 H4F2 120.1 . .
N31 C31 H31A 109.5 . .
N31 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N31 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O4N N2N O5N 120(2) . .
O4N N2N O6N 120.9(18) . .
O5N N2N O6N 119.0(9) . .
C62 N62 H612 120(3) . .
C62 N62 H622 118(4) . .
H612 N62 H622 121(5) . .
C61 N61 H611 118(3) . .
C61 N61 H621 123(3) . .
H611 N61 H621 118(4) . .
N61 C61 N11 117.2(3) . .
N61 C61 C51 123.6(4) . .
N11 C61 C51 119.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
NI N52 2.017(3) .
NI N51 2.041(3) .
NI N1F1 2.052(3) .
NI N1F2 2.072(3) .
NI O41 2.079(3) .
NI O42 2.127(2) .
O41 C41 1.261(4) .
C6F2 N1F2 1.328(5) .
C6F2 C5F2 1.394(5) .
C6F2 H6F2 0.93 .
C511 N51 1.282(5) .
C511 C2F1 1.468(5) .
C511 H511 1.04(5) .
O1N N1N 1.257(4) .
O22 C22 1.218(4) .
O42 C42 1.262(4) .
O21 C21 1.211(5) .
N11 C61 1.363(5) .
N11 C21 1.391(5) .
N11 C11 1.470(5) .
N1N O2N 1.229(5) .
N1N O3N 1.244(4) .
N12 C22 1.386(5) .
N12 C62 1.386(4) .
N12 C12 1.468(5) .
N51 C51 1.392(5) .
N31 C41 1.371(5) .
N31 C21 1.387(5) .
N31 C31 1.471(5) .
N32 C22 1.374(5) .
N32 C42 1.376(4) .
N32 C32 1.472(5) .
C62 N62 1.318(5) .
C62 C52 1.389(5) .
N1F1 C6F1 1.320(5) .
N1F1 C2F1 1.359(5) .
C32 H32A 0.96 .
C32 H32B 0.96 .
C32 H32C 0.96 .
C51 C61 1.409(5) .
C51 C41 1.432(5) .
N1F2 C2F2 1.348(5) .
C512 N52 1.282(5) .
C512 C2F2 1.473(5) .
C512 H512 0.86(5) .
N52 C52 1.396(4) .
C12 H12A 0.96 .
C12 H12B 0.96 .
C12 H12C 0.96 .
C52 C42 1.423(5) .
C3F1 C2F1 1.388(6) .
C3F1 C4F1 1.390(6) .
C3F1 H3F1 0.93 .
C11 H11A 0.96 .
C11 H11B 0.96 .
C11 H11C 0.96 .
C2F2 C3F2 1.384(5) .
C5F2 C4F2 1.371(6) .
C5F2 H5F2 0.93 .
C3F2 C4F2 1.389(5) .
C3F2 H3F2 0.93 .
C4F1 C5F1 1.379(6) .
C4F1 H4F1 0.93 .
C6F1 C5F1 1.389(6) .
C6F1 H6F1 0.93 .
C5F1 H5F1 0.93 .
C4F2 H4F2 0.93 .
C31 H31A 0.96 .
C31 H31B 0.96 .
C31 H31C 0.96 .
N2N O4N 1.201(8) .
N2N O5N 1.28(2) .
N2N O6N 1.32(3) .
N62 H612 0.91(5) .
N62 H622 0.74(5) .
N61 C61 1.326(5) .
N61 H611 0.96(6) .
N61 H621 0.85(5) .
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
C2F1 C511 N51 C51 177.8(3) . . . .
C2F1 C511 N51 NI -4.7(4) . . . .
C22 N12 C62 N62 171.0(4) . . . .
C12 N12 C62 N62 -1.8(5) . . . .
C22 N12 C62 C52 -9.1(5) . . . .
C12 N12 C62 C52 178.1(3) . . . .
C511 N51 C51 C61 1.0(7) . . . .
NI N51 C51 C61 -176.4(3) . . . .
C511 N51 C51 C41 -177.5(4) . . . .
NI N51 C51 C41 5.0(4) . . . .
C5F2 C6F2 N1F2 C2F2 0.3(6) . . . .
C5F2 C6F2 N1F2 NI -175.8(3) . . . .
C2F2 C512 N52 C52 -179.8(3) . . . .
C2F2 C512 N52 NI 4.8(4) . . . .
C42 N32 C22 O22 174.8(4) . . . .
C32 N32 C22 O22 1.0(6) . . . .
C42 N32 C22 N12 -6.6(5) . . . .
C32 N32 C22 N12 179.7(3) . . . .
C62 N12 C22 O22 -174.6(4) . . . .
C12 N12 C22 O22 -1.4(6) . . . .
C62 N12 C22 N32 6.8(5) . . . .
C12 N12 C22 N32 179.9(3) . . . .
N62 C62 C52 N52 2.9(6) . . . .
N12 C62 C52 N52 -177.0(3) . . . .
N62 C62 C52 C42 -169.4(4) . . . .
N12 C62 C52 C42 10.7(5) . . . .
C512 N52 C52 C62 18.0(6) . . . .
NI N52 C52 C62 -166.5(3) . . . .
C512 N52 C52 C42 -169.2(4) . . . .
NI N52 C52 C42 6.2(4) . . . .
C6F2 N1F2 C2F2 C3F2 1.7(6) . . . .
NI N1F2 C2F2 C3F2 178.4(3) . . . .
C6F2 N1F2 C2F2 C512 -176.2(3) . . . .
NI N1F2 C2F2 C512 0.5(4) . . . .
N52 C512 C2F2 N1F2 -3.5(5) . . . .
N52 C512 C2F2 C3F2 178.6(4) . . . .
NI O41 C41 N31 -179.8(3) . . . .
NI O41 C41 C51 -1.2(4) . . . .
C21 N31 C41 O41 -175.4(3) . . . .
C31 N31 C41 O41 -1.6(5) . . . .
C21 N31 C41 C51 5.9(5) . . . .
C31 N31 C41 C51 179.8(4) . . . .
N51 C51 C41 O41 -2.5(5) . . . .
C61 C51 C41 O41 178.7(3) . . . .
N51 C51 C41 N31 176.0(3) . . . .
C61 C51 C41 N31 -2.7(5) . . . .
NI O42 C42 N32 178.9(3) . . . .
NI O42 C42 C52 -3.1(4) . . . .
C22 N32 C42 O42 -173.4(3) . . . .
C32 N32 C42 O42 0.2(5) . . . .
C22 N32 C42 C52 8.6(5) . . . .
C32 N32 C42 C52 -177.9(3) . . . .
C62 C52 C42 O42 171.5(3) . . . .
N52 C52 C42 O42 -1.9(5) . . . .
C62 C52 C42 N32 -10.5(5) . . . .
N52 C52 C42 N32 176.1(3) . . . .
N1F2 C6F2 C5F2 C4F2 -1.3(6) . . . .
C41 N31 C21 O21 175.8(4) . . . .
C31 N31 C21 O21 1.7(6) . . . .
C41 N31 C21 N11 -6.1(5) . . . .
C31 N31 C21 N11 179.8(4) . . . .
C61 N11 C21 O21 -178.7(4) . . . .
C11 N11 C21 O21 -9.6(6) . . . .
C61 N11 C21 N31 3.3(6) . . . .
C11 N11 C21 N31 172.4(3) . . . .
N1F2 C2F2 C3F2 C4F2 -2.6(6) . . . .
C512 C2F2 C3F2 C4F2 175.2(4) . . . .
C6F1 N1F1 C2F1 C3F1 -0.2(6) . . . .
NI N1F1 C2F1 C3F1 173.3(3) . . . .
C6F1 N1F1 C2F1 C511 -177.6(3) . . . .
NI N1F1 C2F1 C511 -4.1(4) . . . .
C4F1 C3F1 C2F1 N1F1 -1.2(6) . . . .
C4F1 C3F1 C2F1 C511 176.0(4) . . . .
N51 C511 C2F1 N1F1 6.0(5) . . . .
N51 C511 C2F1 C3F1 -171.4(4) . . . .
C2F1 C3F1 C4F1 C5F1 1.3(6) . . . .
C2F1 N1F1 C6F1 C5F1 1.4(6) . . . .
NI N1F1 C6F1 C5F1 -170.8(3) . . . .
C3F1 C4F1 C5F1 C6F1 -0.2(7) . . . .
N1F1 C6F1 C5F1 C4F1 -1.2(7) . . . .
C6F2 C5F2 C4F2 C3F2 0.4(6) . . . .
C2F2 C3F2 C4F2 C5F2 1.5(6) . . . .
C21 N11 C61 N61 -179.2(4) . . . .
C11 N11 C61 N61 12.1(5) . . . .
C21 N11 C61 C51 -0.5(6) . . . .
C11 N11 C61 C51 -169.1(3) . . . .
N51 C51 C61 N61 0.2(6) . . . .
C41 C51 C61 N61 178.7(3) . . . .
N51 C51 C61 N11 -178.4(3) . . . .
C41 C51 C61 N11 0.1(5) . . . .
