#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/02/7010235.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_7010235
loop_
_publ_author_name
'Kato, Masako'
'Takahashi, Junko'
'Sugimoto, Yukihiro'
'Kosuge, Chizuko'
'Kishi, Shinobu'
'Yano, Shigenobu'
_publ_section_title
;
 Selective formation of integrated stacks of
 (α-diimine)(ethylenediamine)platinum(II) and neutral π systems of
 the phenanthrene type †
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              747
_journal_paper_doi               10.1039/b007292n
_journal_year                    2001
_chemical_formula_moiety         'C26 H26 F12 N4 P2 Pt '
_chemical_formula_sum            'C26 H26 F12 N4 P2 Pt'
_chemical_formula_weight         879.54
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Wed Aug 24 11:38:45 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                97.21(4)
_cell_angle_beta                 105.97(3)
_cell_angle_gamma                86.52(3)
_cell_formula_units_Z            2
_cell_length_a                   11.762(4)
_cell_length_b                   19.455(8)
_cell_length_c                   6.903(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    294.5
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     1506.1(11)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  SHELXL93
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      294.5
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.07879
_diffrn_orient_matrix_UB_12      -0.02458
_diffrn_orient_matrix_UB_13      0.01880
_diffrn_orient_matrix_UB_21      -0.02814
_diffrn_orient_matrix_UB_22      -0.03681
_diffrn_orient_matrix_UB_23      0.06328
_diffrn_orient_matrix_UB_31      -0.02873
_diffrn_orient_matrix_UB_32      -0.02697
_diffrn_orient_matrix_UB_33      -0.13655
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.066
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7462
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        -2.82
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.846
_exptl_absorpt_correction_T_max  0.769
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa_analytical
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             852.00
_exptl_crystal_size_max          0.920
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         4.88
_refine_diff_density_min         -2.22
_refine_diff_density_rms         0.28
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.282
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.282
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.0690
_refine_ls_shift/su_mean         0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2271
_reflns_number_gt                5043
_reflns_number_total             6885
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b007292n.txt
_cod_data_source_block           '[Pt(en)(bpy)](PF6)2.phe(3)'
_cod_original_cell_volume        1505(1)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C26 H26 F12 N4 P2 Pt '
_cod_database_code               7010235
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-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_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.11632(3) 0.23534(2) 0.40686(5) 0.0417(1) Uani 1.00 . . .
P1 P 0.8274(3) 0.3503(2) 0.7858(6) 0.0662(8) Uani 1.00 . . .
P2 P 0.7997(3) 0.0526(2) 0.6234(6) 0.0631(7) Uani 1.00 . . .
F1 F 0.711(1) 0.3941(7) 0.700(2) 0.144(5) Uani 1.00 . . .
F2 F 0.761(1) 0.3212(9) 0.920(2) 0.156(6) Uani 1.00 . . .
F3 F 0.774(1) 0.2921(8) 0.623(3) 0.164(6) Uani 1.00 . . .
F4 F 0.9393(10) 0.3064(9) 0.879(3) 0.155(6) Uani 1.00 . . .
F5 F 0.892(2) 0.3738(8) 0.638(3) 0.164(6) Uani 1.00 . . .
F6 F 0.876(2) 0.412(1) 0.930(3) 0.25(1) Uani 1.00 . . .
F7 F 0.9110(8) 0.0992(7) 0.658(2) 0.114(4) Uani 1.00 . . .
F8 F 0.7564(8) 0.1008(5) 0.792(1) 0.097(3) Uani 1.00 . . .
F9 F 0.7248(7) 0.0966(5) 0.453(1) 0.087(2) Uani 1.00 . . .
F10 F 0.686(1) 0.0071(6) 0.590(2) 0.129(4) Uani 1.00 . . .
F11 F 0.839(1) 0.0011(7) 0.459(2) 0.132(5) Uani 1.00 . . .
F12 F 0.874(1) 0.0071(5) 0.796(2) 0.109(4) Uani 1.00 . . .
N1 N -0.0609(8) 0.2576(5) 0.294(2) 0.057(2) Uani 1.00 . . .
N2 N 0.0599(9) 0.1351(5) 0.359(1) 0.057(2) Uani 1.00 . . .
N3 N 0.2899(7) 0.2149(5) 0.512(1) 0.048(2) Uani 1.00 . . .
N4 N 0.1733(8) 0.3328(5) 0.449(1) 0.049(2) Uani 1.00 . . .
C1 C -0.131(1) 0.1942(8) 0.260(2) 0.073(4) Uani 1.00 . . .
C2 C -0.057(1) 0.1306(8) 0.208(2) 0.076(4) Uani 1.00 . . .
C3 C 0.3430(10) 0.1548(7) 0.542(2) 0.058(3) Uani 1.00 . . .
C4 C 0.466(1) 0.1456(7) 0.616(2) 0.064(3) Uani 1.00 . . .
C5 C 0.535(1) 0.2041(9) 0.655(2) 0.075(4) Uani 1.00 . . .
C6 C 0.482(1) 0.2683(8) 0.628(2) 0.065(3) Uani 1.00 . . .
C7 C 0.3584(9) 0.2736(6) 0.555(1) 0.048(2) Uani 1.00 . . .
C8 C 0.2932(10) 0.3391(6) 0.518(2) 0.050(2) Uani 1.00 . . .
C9 C 0.344(1) 0.4030(7) 0.547(2) 0.062(3) Uani 1.00 . . .
C10 C 0.272(1) 0.4619(7) 0.506(2) 0.070(3) Uani 1.00 . . .
C11 C 0.154(1) 0.4542(7) 0.436(2) 0.076(4) Uani 1.00 . . .
C12 C 0.105(1) 0.3908(7) 0.411(2) 0.064(3) Uani 1.00 . . .
C13 C 0.211(1) 0.195(1) 0.953(2) 0.087(5) Uani 1.00 . . .
C14 C 0.201(2) 0.127(1) 0.937(2) 0.087(5) Uani 1.00 . . .
C15 C 0.302(2) 0.085(1) 1.006(3) 0.096(5) Uani 1.00 . . .
C16 C 0.410(2) 0.111(1) 1.074(3) 0.098(5) Uani 1.00 . . .
C17 C 0.420(1) 0.1862(9) 1.088(2) 0.072(4) Uani 1.00 . . .
C18 C 0.536(1) 0.216(1) 1.164(2) 0.087(5) Uani 1.00 . . .
C19 C 0.548(1) 0.286(1) 1.167(2) 0.094(6) Uani 1.00 . . .
C20 C 0.453(1) 0.3282(9) 1.112(2) 0.075(4) Uani 1.00 . . .
C21 C 0.465(2) 0.402(1) 1.117(3) 0.103(6) Uani 1.00 . . .
C22 C 0.368(3) 0.444(1) 1.066(3) 0.121(8) Uani 1.00 . . .
C23 C 0.255(2) 0.421(1) 1.002(3) 0.111(7) Uani 1.00 . . .
C24 C 0.237(2) 0.350(1) 0.983(2) 0.092(5) Uani 1.00 . . .
C25 C 0.333(1) 0.3044(8) 1.039(2) 0.064(3) Uani 1.00 . . .
C26 C 0.319(1) 0.2306(8) 1.026(2) 0.066(3) Uani 1.00 . . .
H1 H -0.0838 0.2887 0.3828 0.0575 Uiso 1.00 . . .
H2 H -0.0725 0.2763 0.1817 0.0575 Uiso 1.00 . . .
H3 H 0.1104 0.1075 0.3131 0.0574 Uiso 1.00 . . .
H4 H 0.0546 0.1222 0.4723 0.0574 Uiso 1.00 . . .
H5 H -0.1482 0.1836 0.3836 0.0729 Uiso 1.00 . . .
H6 H -0.1997 0.1932 0.1559 0.0729 Uiso 1.00 . . .
H7 H -0.0490 0.1326 0.0758 0.0758 Uiso 1.00 . . .
H8 H -0.0940 0.0890 0.2116 0.0758 Uiso 1.00 . . .
H9 H 0.2949 0.1139 0.5171 0.0575 Uiso 1.00 . . .
H10 H 0.4987 0.0985 0.6361 0.0636 Uiso 1.00 . . .
H11 H 0.6169 0.1946 0.6990 0.0745 Uiso 1.00 . . .
H12 H 0.5281 0.3110 0.6564 0.0646 Uiso 1.00 . . .
H13 H 0.4268 0.4104 0.5973 0.0623 Uiso 1.00 . . .
H14 H 0.3048 0.5067 0.5217 0.0705 Uiso 1.00 . . .
H15 H 0.1050 0.4949 0.4067 0.0763 Uiso 1.00 . . .
H16 H 0.0205 0.3896 0.3676 0.0635 Uiso 1.00 . . .
H17 H 0.1420 0.2173 0.9149 0.0865 Uiso 1.00 . . .
H18 H 0.1237 0.1079 0.8802 0.0873 Uiso 1.00 . . .
H19 H 0.2924 0.0406 1.0032 0.0961 Uiso 1.00 . . .
H20 H 0.4783 0.0845 1.1107 0.0982 Uiso 1.00 . . .
H21 H 0.6035 0.1821 1.2023 0.0866 Uiso 1.00 . . .
H22 H 0.6226 0.3082 1.2115 0.0935 Uiso 1.00 . . .
H23 H 0.5361 0.4291 1.1625 0.1025 Uiso 1.00 . . .
H24 H 0.3785 0.4930 1.0680 0.1211 Uiso 1.00 . . .
H25 H 0.1942 0.4618 0.9724 0.1112 Uiso 1.00 . . .
H26 H 0.1594 0.3359 0.9345 0.0919 Uiso 1.00 . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.703 8.390
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 -3 -1
1 -3 0
2 1 -1
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
N1 PT1 N2 82.9(4) 1_555 1_555 1_555 yes
N1 PT1 N3 178.7(4) 1_555 1_555 1_555 yes
N1 PT1 N4 97.6(4) 1_555 1_555 1_555 yes
N2 PT1 N3 97.9(4) 1_555 1_555 1_555 yes
N2 PT1 N4 178.8(4) 1_555 1_555 1_555 yes
N3 PT1 N4 81.6(4) 1_555 1_555 1_555 yes
F1 P1 F2 87.0(8) 1_555 1_555 1_555 yes
F1 P1 F3 86.8(8) 1_555 1_555 1_555 yes
F1 P1 F4 177.0(10) 1_555 1_555 1_555 yes
F1 P1 F5 93.9(9) 1_555 1_555 1_555 yes
F1 P1 F6 89.2(10) 1_555 1_555 1_555 yes
F2 P1 F3 86.6(9) 1_555 1_555 1_555 yes
F2 P1 F4 90.0(9) 1_555 1_555 1_555 yes
F2 P1 F5 175.1(9) 1_555 1_555 1_555 yes
F2 P1 F6 97(1) 1_555 1_555 1_555 yes
F3 P1 F4 93.7(8) 1_555 1_555 1_555 yes
F3 P1 F5 88.6(9) 1_555 1_555 1_555 yes
F3 P1 F6 174(1) 1_555 1_555 1_555 yes
F4 P1 F5 89.1(9) 1_555 1_555 1_555 yes
F4 P1 F6 90.6(10) 1_555 1_555 1_555 yes
F5 P1 F6 87(1) 1_555 1_555 1_555 yes
F7 P2 F8 90.8(6) 1_555 1_555 1_555 yes
F7 P2 F9 91.1(6) 1_555 1_555 1_555 yes
F7 P2 F10 178.7(7) 1_555 1_555 1_555 yes
F7 P2 F11 92.2(7) 1_555 1_555 1_555 yes
F7 P2 F12 89.9(6) 1_555 1_555 1_555 yes
F8 P2 F9 91.4(5) 1_555 1_555 1_555 yes
F8 P2 F10 88.1(6) 1_555 1_555 1_555 yes
F8 P2 F11 176.6(7) 1_555 1_555 1_555 yes
F8 P2 F12 88.5(6) 1_555 1_555 1_555 yes
F9 P2 F10 88.3(6) 1_555 1_555 1_555 yes
F9 P2 F11 90.0(6) 1_555 1_555 1_555 yes
F9 P2 F12 179.0(6) 1_555 1_555 1_555 yes
F10 P2 F11 88.9(7) 1_555 1_555 1_555 yes
F10 P2 F12 90.7(7) 1_555 1_555 1_555 yes
F11 P2 F12 90.0(6) 1_555 1_555 1_555 yes
PT1 N1 C1 110.9(7) 1_555 1_555 1_555 yes
PT1 N1 H1 108.7(7) 1_555 1_555 1_555 no
PT1 N1 H2 109.5(9) 1_555 1_555 1_555 no
C1 N1 H1 109(1) 1_555 1_555 1_555 no
C1 N1 H2 110.6(10) 1_555 1_555 1_555 no
H1 N1 H2 107(1) 1_555 1_555 1_555 no
PT1 N2 C2 109.5(8) 1_555 1_555 1_555 yes
PT1 N2 H3 109.6(9) 1_555 1_555 1_555 no
PT1 N2 H4 109.9(8) 1_555 1_555 1_555 no
C2 N2 H3 109(1) 1_555 1_555 1_555 no
C2 N2 H4 109(1) 1_555 1_555 1_555 no
H3 N2 H4 109(1) 1_555 1_555 1_555 no
PT1 N3 C3 127.9(8) 1_555 1_555 1_555 yes
PT1 N3 C7 113.5(7) 1_555 1_555 1_555 yes
C3 N3 C7 118.6(9) 1_555 1_555 1_555 yes
PT1 N4 C8 115.1(7) 1_555 1_555 1_555 yes
PT1 N4 C12 126.2(8) 1_555 1_555 1_555 yes
C8 N4 C12 118.7(10) 1_555 1_555 1_555 yes
N1 C1 C2 109(1) 1_555 1_555 1_555 yes
N1 C1 H5 112(1) 1_555 1_555 1_555 no
N1 C1 H6 115(1) 1_555 1_555 1_555 no
C2 C1 H5 102(1) 1_555 1_555 1_555 no
C2 C1 H6 105(1) 1_555 1_555 1_555 no
H5 C1 H6 109(1) 1_555 1_555 1_555 no
N2 C2 C1 107(1) 1_555 1_555 1_555 yes
N2 C2 H7 110(1) 1_555 1_555 1_555 no
N2 C2 H8 110(1) 1_555 1_555 1_555 no
C1 C2 H7 107(1) 1_555 1_555 1_555 no
C1 C2 H8 111(1) 1_555 1_555 1_555 no
H7 C2 H8 109(1) 1_555 1_555 1_555 no
N3 C3 C4 123(1) 1_555 1_555 1_555 yes
N3 C3 H9 118(1) 1_555 1_555 1_555 no
C4 C3 H9 117(1) 1_555 1_555 1_555 no
C3 C4 C5 117(1) 1_555 1_555 1_555 yes
C3 C4 H10 118(1) 1_555 1_555 1_555 no
C5 C4 H10 123(1) 1_555 1_555 1_555 no
C4 C5 C6 119(1) 1_555 1_555 1_555 yes
C4 C5 H11 114(1) 1_555 1_555 1_555 no
C6 C5 H11 125(1) 1_555 1_555 1_555 no
C5 C6 C7 119(1) 1_555 1_555 1_555 yes
C5 C6 H12 121(1) 1_555 1_555 1_555 no
C7 C6 H12 118(1) 1_555 1_555 1_555 no
N3 C7 C6 120(1) 1_555 1_555 1_555 yes
N3 C7 C8 115.7(9) 1_555 1_555 1_555 yes
C6 C7 C8 123(1) 1_555 1_555 1_555 yes
N4 C8 C7 114.1(10) 1_555 1_555 1_555 yes
N4 C8 C9 121(1) 1_555 1_555 1_555 yes
C7 C8 C9 124(1) 1_555 1_555 1_555 yes
C8 C9 C10 119(1) 1_555 1_555 1_555 yes
C8 C9 H13 124(1) 1_555 1_555 1_555 no
C10 C9 H13 116(1) 1_555 1_555 1_555 no
C9 C10 C11 118(1) 1_555 1_555 1_555 yes
C9 C10 H14 121(1) 1_555 1_555 1_555 no
C11 C10 H14 119(1) 1_555 1_555 1_555 no
C10 C11 C12 121(1) 1_555 1_555 1_555 yes
C10 C11 H15 117(1) 1_555 1_555 1_555 no
C12 C11 H15 120(1) 1_555 1_555 1_555 no
N4 C12 C11 121(1) 1_555 1_555 1_555 yes
N4 C12 H16 122(1) 1_555 1_555 1_555 no
C11 C12 H16 116(1) 1_555 1_555 1_555 no
C14 C13 C26 124(1) 1_555 1_555 1_555 yes
C14 C13 H17 112(1) 1_555 1_555 1_555 no
C26 C13 H17 122(2) 1_555 1_555 1_555 no
C13 C14 C15 119(1) 1_555 1_555 1_555 yes
C13 C14 H18 118(1) 1_555 1_555 1_555 no
C15 C14 H18 122(2) 1_555 1_555 1_555 no
C14 C15 C16 122(1) 1_555 1_555 1_555 yes
C14 C15 H19 117(2) 1_555 1_555 1_555 no
C16 C15 H19 120(2) 1_555 1_555 1_555 no
C15 C16 C17 117(1) 1_555 1_555 1_555 yes
C15 C16 H20 123(2) 1_555 1_555 1_555 no
C17 C16 H20 118(2) 1_555 1_555 1_555 no
C16 C17 C18 118(1) 1_555 1_555 1_555 yes
C16 C17 C26 121(1) 1_555 1_555 1_555 yes
C18 C17 C26 119(1) 1_555 1_555 1_555 yes
C17 C18 C19 119(1) 1_555 1_555 1_555 yes
C17 C18 H21 116(2) 1_555 1_555 1_555 no
C19 C18 H21 123(1) 1_555 1_555 1_555 no
C18 C19 C20 120(1) 1_555 1_555 1_555 yes
C18 C19 H22 123(1) 1_555 1_555 1_555 no
C20 C19 H22 115(2) 1_555 1_555 1_555 no
C19 C20 C21 121(1) 1_555 1_555 1_555 yes
C19 C20 C25 123(1) 1_555 1_555 1_555 yes
C21 C20 C25 115(1) 1_555 1_555 1_555 yes
C20 C21 C22 120(2) 1_555 1_555 1_555 yes
C20 C21 H23 129(2) 1_555 1_555 1_555 no
C22 C21 H23 110(2) 1_555 1_555 1_555 no
C21 C22 C23 123(2) 1_555 1_555 1_555 yes
C21 C22 H24 119(3) 1_555 1_555 1_555 no
C23 C22 H24 117(2) 1_555 1_555 1_555 no
C22 C23 C24 118(2) 1_555 1_555 1_555 yes
C22 C23 H25 111(2) 1_555 1_555 1_555 no
C24 C23 H25 129(2) 1_555 1_555 1_555 no
C23 C24 C25 120(1) 1_555 1_555 1_555 yes
C23 C24 H26 116(2) 1_555 1_555 1_555 no
C25 C24 H26 123(2) 1_555 1_555 1_555 no
C20 C25 C24 121(1) 1_555 1_555 1_555 yes
C20 C25 C26 116(1) 1_555 1_555 1_555 yes
C24 C25 C26 122(1) 1_555 1_555 1_555 yes
C13 C26 C17 113(1) 1_555 1_555 1_555 yes
C13 C26 C25 126(1) 1_555 1_555 1_555 yes
C17 C26 C25 119(1) 1_555 1_555 1_555 yes
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
PT1 N1 2.054(9) 1_555 1_555 yes
PT1 N2 2.06(1) 1_555 1_555 yes
PT1 N3 2.003(8) 1_555 1_555 yes
PT1 N4 2.009(9) 1_555 1_555 yes
P1 F1 1.58(1) 1_555 1_555 yes
P1 F2 1.54(2) 1_555 1_555 yes
P1 F3 1.52(1) 1_555 1_555 yes
P1 F4 1.55(1) 1_555 1_555 yes
P1 F5 1.56(2) 1_555 1_555 yes
P1 F6 1.50(2) 1_555 1_555 yes
P2 F7 1.58(1) 1_555 1_555 yes
P2 F8 1.57(1) 1_555 1_555 yes
P2 F9 1.577(10) 1_555 1_555 yes
P2 F10 1.59(1) 1_555 1_555 yes
P2 F11 1.57(1) 1_555 1_555 yes
P2 F12 1.60(1) 1_555 1_555 yes
N1 C1 1.49(2) 1_555 1_555 yes
N1 H1 0.889 1_555 1_555 no
N1 H2 0.874 1_555 1_555 no
N2 C2 1.48(2) 1_555 1_555 yes
N2 H3 0.874 1_555 1_555 no
N2 H4 0.869 1_555 1_555 no
N3 C3 1.31(2) 1_555 1_555 yes
N3 C7 1.39(1) 1_555 1_555 yes
N4 C8 1.37(1) 1_555 1_555 yes
N4 C12 1.36(2) 1_555 1_555 yes
C1 C2 1.53(2) 1_555 1_555 yes
C1 H5 0.974 1_555 1_555 no
C1 H6 0.921 1_555 1_555 no
C2 H7 0.950 1_555 1_555 no
C2 H8 0.947 1_555 1_555 no
C3 C4 1.40(2) 1_555 1_555 yes
C3 H9 0.975 1_555 1_555 no
C4 C5 1.39(2) 1_555 1_555 yes
C4 H10 0.986 1_555 1_555 no
C5 C6 1.37(2) 1_555 1_555 yes
C5 H11 0.946 1_555 1_555 no
C6 C7 1.40(2) 1_555 1_555 yes
C6 H12 0.991 1_555 1_555 no
C7 C8 1.46(2) 1_555 1_555 yes
C8 C9 1.38(2) 1_555 1_555 yes
C9 C10 1.39(2) 1_555 1_555 yes
C9 H13 0.948 1_555 1_555 no
C10 C11 1.36(2) 1_555 1_555 yes
C10 H14 0.953 1_555 1_555 no
C11 C12 1.36(2) 1_555 1_555 yes
C11 H15 0.958 1_555 1_555 no
C12 H16 0.952 1_555 1_555 no
C13 C14 1.34(3) 1_555 1_555 yes
C13 C26 1.41(2) 1_555 1_555 yes
C13 H17 0.884 1_555 1_555 no
C14 C15 1.40(3) 1_555 1_555 yes
C14 H18 0.962 1_555 1_555 no
C15 C16 1.33(3) 1_555 1_555 yes
C15 H19 0.881 1_555 1_555 no
C16 C17 1.46(3) 1_555 1_555 yes
C16 H20 0.924 1_555 1_555 no
C17 C18 1.44(2) 1_555 1_555 yes
C17 C26 1.42(2) 1_555 1_555 yes
C18 C19 1.38(3) 1_555 1_555 yes
C18 H21 0.997 1_555 1_555 no
C19 C20 1.35(2) 1_555 1_555 yes
C19 H22 0.958 1_555 1_555 no
C20 C21 1.44(3) 1_555 1_555 yes
C20 C25 1.44(2) 1_555 1_555 yes
C21 C22 1.36(4) 1_555 1_555 yes
C21 H23 0.976 1_555 1_555 no
C22 C23 1.36(4) 1_555 1_555 yes
C22 H24 0.961 1_555 1_555 no
C23 C24 1.41(3) 1_555 1_555 yes
C23 H25 1.030 1_555 1_555 no
C24 C25 1.38(2) 1_555 1_555 yes
C24 H26 0.927 1_555 1_555 no
C25 C26 1.44(2) 1_555 1_555 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
PT1 C13 3.59(2) 1_555 1_554 ?
PT1 H17 3.46 1_555 1_554 ?
F1 C10 3.33(2) 1_555 2_666 ?
F1 C22 3.54(3) 1_555 2_667 ?
F2 N1 3.18(2) 1_555 1_656 ?
F2 C1 3.56(2) 1_555 1_656 ?
F3 C1 3.35(2) 1_555 1_655 ?
F3 N1 3.36(2) 1_555 1_655 ?
F3 C19 3.51(2) 1_555 1_554 ?
F4 N1 3.13(2) 1_555 1_656 ?
F4 C24 3.51(2) 1_555 1_655 ?
F5 N1 3.20(2) 1_555 1_655 ?
F5 C12 3.34(3) 1_555 1_655 ?
F5 C11 3.44(2) 1_555 2_666 ?
F6 C23 3.53(3) 1_555 2_667 ?
F7 N2 3.21(2) 1_555 1_655 ?
F7 C2 3.36(2) 1_555 1_655 ?
F7 C1 3.41(2) 1_555 1_655 ?
F7 C14 3.46(2) 1_555 1_655 ?
F8 C2 3.11(2) 1_555 1_656 ?
F8 C1 3.46(2) 1_555 1_656 ?
F9 C1 3.24(2) 1_555 1_655 ?
F9 C18 3.52(2) 1_555 1_554 ?
F9 C2 3.57(2) 1_555 1_655 ?
F10 C3 3.18(2) 1_555 2_656 ?
F10 C15 3.47(3) 1_555 2_657 ?
F10 C4 3.50(2) 1_555 2_656 ?
F11 N2 3.10(2) 1_555 2_656 ?
F11 C14 3.41(2) 1_555 2_656 ?
F11 C15 3.45(2) 1_555 2_656 ?
F12 N2 2.98(1) 1_555 2_656 ?
F12 C2 3.34(2) 1_555 2_656 ?
F12 C2 3.43(2) 1_555 1_656 ?
F12 C15 3.47(3) 1_555 2_657 ?
F12 F12 3.51(2) 1_555 2_757 ?
N3 C26 3.52(2) 1_555 1_554 ?
N4 C24 3.55(2) 1_555 1_554 ?
C3 C16 3.52(2) 1_555 1_554 ?
C5 C18 3.42(2) 1_555 1_554 ?
C6 C18 3.45(2) 1_555 1_554 ?
C6 C19 3.54(2) 1_555 1_554 ?
C7 C26 3.55(2) 1_555 1_554 ?
C8 C25 3.44(2) 1_555 1_554 ?
C8 C24 3.59(2) 1_555 1_554 ?
C9 C22 3.60(3) 1_555 1_554 ?
C10 C23 3.42(3) 1_555 1_554 ?
C10 C22 3.49(3) 1_555 1_554 ?
C11 C23 3.49(3) 1_555 1_554 ?
