#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/02/7010233.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_7010233
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_sum            'C24 H28 F12 N6 O2 P2 Pt'
_chemical_formula_weight         917.54
_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             'Mon Apr  5 15:40:36 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                91.38(6)
_cell_angle_beta                 104.02(5)
_cell_angle_gamma                87.67(4)
_cell_formula_units_Z            2
_cell_length_a                   10.837(6)
_cell_length_b                   21.00(1)
_cell_length_c                   7.149(6)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.7
_cell_volume                     1577.0(18)
_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  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      -0.05851
_diffrn_orient_matrix_UB_12      0.03670
_diffrn_orient_matrix_UB_13      -0.05370
_diffrn_orient_matrix_UB_21      -0.07350
_diffrn_orient_matrix_UB_22      -0.02893
_diffrn_orient_matrix_UB_23      -0.02936
_diffrn_orient_matrix_UB_31      -0.01521
_diffrn_orient_matrix_UB_32      0.00936
_diffrn_orient_matrix_UB_33      0.13056
_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  0.043
_diffrn_reflns_av_sigmaI/netI    0.091
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5900
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        -24.89
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.639
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa_analytical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             892.00
_exptl_crystal_size_max          0.740
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.42
_refine_diff_density_min         -1.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.496
_refine_ls_goodness_of_fit_ref   1.496
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5572
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.0210
_refine_ls_shift/su_mean         0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(Fo²) + 0.00020(Fo²)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1017
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                3833
_reflns_number_total             5572
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b007292n.txt
_cod_data_source_block           '[Pt(en)(bpy)](PF6)2.phen.2H2O(1)'
_cod_original_cell_volume        1577(1)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C24 H28 F12 N6 O2 P2 Pt '
_cod_database_code               7010233
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 0.08973(4) 0.22608(2) 0.35116(6) 0.0424(1) Uani 1.00 . . .
P1 P 0.7130(4) 0.4179(2) 0.9179(7) 0.091(1) Uani 1.00 . . .
P2 P 0.7852(3) 0.0426(1) 0.5981(4) 0.0588(9) Uani 1.00 . . .
F1 F 0.751(1) 0.4323(6) 1.131(2) 0.205(6) Uani 1.00 . . .
F2 F 0.5846(9) 0.3950(5) 0.934(2) 0.162(5) Uani 1.00 . . .
F3 F 0.776(1) 0.3502(4) 0.960(2) 0.175(5) Uani 1.00 . . .
F4 F 0.671(1) 0.3987(5) 0.694(2) 0.180(5) Uani 1.00 . . .
F5 F 0.835(1) 0.4422(5) 0.883(3) 0.245(7) Uani 1.00 . . .
F6 F 0.6558(9) 0.4848(4) 0.872(2) 0.200(5) Uani 1.00 . . .
F7 F 0.7399(6) 0.0842(4) 0.7597(10) 0.097(3) Uani 1.00 . . .
F8 F 0.6731(8) -0.0017(4) 0.589(1) 0.132(4) Uani 1.00 . . .
F9 F 0.8760(7) 0.0045(3) 0.772(1) 0.106(3) Uani 1.00 . . .
F10 F 0.8394(9) -0.0006(4) 0.452(1) 0.148(4) Uani 1.00 . . .
F11 F 0.8985(6) 0.0896(3) 0.608(1) 0.094(3) Uani 1.00 . . .
F12 F 0.6990(6) 0.0825(4) 0.432(1) 0.111(3) Uani 1.00 . . .
O1 O -0.1112(7) 0.2229(3) 0.7614(9) 0.065(2) Uani 1.00 . . .
O2 O 0.7740(8) 0.3032(4) 0.452(1) 0.096(3) Uani 1.00 . . .
N1 N -0.0947(7) 0.2379(4) 0.197(1) 0.048(2) Uani 1.00 . . .
N2 N 0.0474(7) 0.1323(4) 0.314(1) 0.056(3) Uani 1.00 . . .
N3 N 0.2729(7) 0.2160(4) 0.4948(10) 0.048(2) Uani 1.00 . . .
N4 N 0.1332(8) 0.3181(3) 0.394(1) 0.047(3) Uani 1.00 . . .
N5 N 0.1673(8) 0.1535(4) 0.890(1) 0.054(3) Uani 1.00 . . .
N6 N 0.1164(8) 0.2816(4) 0.872(1) 0.059(3) Uani 1.00 . . .
C1 C -0.1624(9) 0.1774(5) 0.184(2) 0.064(4) Uani 1.00 . . .
C2 C -0.071(1) 0.1238(5) 0.161(2) 0.062(3) Uani 1.00 . . .
C3 C 0.339(1) 0.1586(5) 0.537(1) 0.056(3) Uani 1.00 . . .
C4 C 0.466(1) 0.1561(6) 0.629(2) 0.071(4) Uani 1.00 . . .
C5 C 0.528(1) 0.2095(8) 0.683(2) 0.081(5) Uani 1.00 . . .
C6 C 0.465(1) 0.2692(6) 0.642(2) 0.070(4) Uani 1.00 . . .
C7 C 0.3329(10) 0.2703(5) 0.546(1) 0.053(3) Uani 1.00 . . .
C8 C 0.2545(10) 0.3286(5) 0.491(1) 0.052(3) Uani 1.00 . . .
C9 C 0.300(1) 0.3872(6) 0.533(2) 0.078(4) Uani 1.00 . . .
C10 C 0.221(2) 0.4383(6) 0.479(2) 0.093(6) Uani 1.00 . . .
C11 C 0.094(1) 0.4305(5) 0.377(2) 0.082(5) Uani 1.00 . . .
C12 C 0.055(1) 0.3687(5) 0.337(2) 0.066(4) Uani 1.00 . . .
C13 C 0.193(1) 0.0916(5) 0.899(2) 0.065(4) Uani 1.00 . . .
C14 C 0.310(1) 0.0648(6) 0.990(2) 0.081(5) Uani 1.00 . . .
C15 C 0.404(1) 0.1029(7) 1.078(2) 0.080(5) Uani 1.00 . . .
C16 C 0.3847(10) 0.1698(5) 1.073(1) 0.057(3) Uani 1.00 . . .
C17 C 0.479(1) 0.2138(7) 1.156(2) 0.079(4) Uani 1.00 . . .
C18 C 0.454(1) 0.2777(7) 1.144(2) 0.077(4) Uani 1.00 . . .
C19 C 0.333(1) 0.3027(6) 1.049(1) 0.063(4) Uani 1.00 . . .
C20 C 0.305(1) 0.3681(6) 1.037(2) 0.080(5) Uani 1.00 . . .
C21 C 0.187(2) 0.3888(6) 0.945(2) 0.088(5) Uani 1.00 . . .
C22 C 0.097(1) 0.3446(6) 0.868(2) 0.073(4) Uani 1.00 . . .
C23 C 0.236(1) 0.2612(5) 0.965(1) 0.054(3) Uani 1.00 . . .
C24 C 0.2610(9) 0.1922(5) 0.975(1) 0.050(3) Uani 1.00 . . .
H1 H -0.1367 0.2695 0.2582 0.0580 Uiso 1.00 . . .
H2 H -0.0956 0.2511 0.0702 0.0580 Uiso 1.00 . . .
H3 H 0.1157 0.1093 0.2784 0.0674 Uiso 1.00 . . .
H4 H 0.0361 0.1163 0.4317 0.0674 Uiso 1.00 . . .
H5 H -0.1907 0.1720 0.2985 0.0764 Uiso 1.00 . . .
H6 H -0.2336 0.1781 0.0761 0.0764 Uiso 1.00 . . .
H7 H -0.0526 0.1253 0.0380 0.0740 Uiso 1.00 . . .
H8 H -0.1056 0.0840 0.1756 0.0740 Uiso 1.00 . . .
H9 H 0.2959 0.1200 0.5015 0.0667 Uiso 1.00 . . .
H10 H 0.5096 0.1160 0.6539 0.0853 Uiso 1.00 . . .
H11 H 0.6149 0.2071 0.7491 0.0971 Uiso 1.00 . . .
H12 H 0.5090 0.3076 0.6778 0.0841 Uiso 1.00 . . .
H13 H 0.3863 0.3926 0.5987 0.0933 Uiso 1.00 . . .
H14 H 0.2508 0.4800 0.5099 0.1117 Uiso 1.00 . . .
H15 H 0.0377 0.4661 0.3372 0.0985 Uiso 1.00 . . .
H16 H -0.0296 0.3619 0.2664 0.0790 Uiso 1.00 . . .
H17 H 0.1265 0.0639 0.8407 0.0780 Uiso 1.00 . . .
H18 H 0.3240 0.0198 0.9892 0.0976 Uiso 1.00 . . .
H19 H 0.4841 0.0848 1.1439 0.0956 Uiso 1.00 . . .
H20 H 0.5619 0.1983 1.2216 0.0944 Uiso 1.00 . . .
H21 H 0.5196 0.3061 1.2012 0.0928 Uiso 1.00 . . .
H22 H 0.3679 0.3976 1.0931 0.0957 Uiso 1.00 . . .
H23 H 0.1662 0.4331 0.9326 0.1055 Uiso 1.00 . . .
H24 H 0.0136 0.3605 0.8077 0.0871 Uiso 1.00 . . .
H25 H -0.1339(4) 0.1749(2) 0.7102(7) 0.083(1) Uiso 1.00 . . .
H26 H -0.0234 0.2291 0.7723 0.0782 Uiso 1.00 . . .
H27 H 0.801(1) 0.2778(6) 0.545(2) 0.083(6) Uiso 1.00 . . .
H28 H 0.8256(9) 0.3429(5) 0.469(2) 0.083(5) 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 6.1.1.1)
;
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-1 1 1
-1 4 1
-1 3 0
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 82.0(3) 1_555 1_555 1_555 yes
N1 PT1 N3 177.9(3) 1_555 1_555 1_555 yes
N1 PT1 N4 98.9(3) 1_555 1_555 1_555 yes
N2 PT1 N3 98.9(3) 1_555 1_555 1_555 yes
N2 PT1 N4 178.7(3) 1_555 1_555 1_555 yes
N3 PT1 N4 80.3(3) 1_555 1_555 1_555 yes
F1 P1 F2 91.2(7) 1_555 1_555 1_555 yes
F1 P1 F3 88.6(6) 1_555 1_555 1_555 yes
F1 P1 F4 176.9(7) 1_555 1_555 1_555 yes
F1 P1 F5 93.5(8) 1_555 1_555 1_555 yes
F1 P1 F6 92.6(7) 1_555 1_555 1_555 yes
F2 P1 F3 92.0(6) 1_555 1_555 1_555 yes
F2 P1 F4 86.8(6) 1_555 1_555 1_555 yes
F2 P1 F5 174.7(9) 1_555 1_555 1_555 yes
F2 P1 F6 90.4(6) 1_555 1_555 1_555 yes
F3 P1 F4 89.1(6) 1_555 1_555 1_555 yes
F3 P1 F5 90.6(6) 1_555 1_555 1_555 yes
F3 P1 F6 177.3(7) 1_555 1_555 1_555 yes
F4 P1 F5 88.6(8) 1_555 1_555 1_555 yes
F4 P1 F6 89.9(7) 1_555 1_555 1_555 yes
F5 P1 F6 86.9(6) 1_555 1_555 1_555 yes
F7 P2 F8 88.9(5) 1_555 1_555 1_555 yes
F7 P2 F9 86.2(4) 1_555 1_555 1_555 yes
F7 P2 F10 175.3(5) 1_555 1_555 1_555 yes
F7 P2 F11 90.0(4) 1_555 1_555 1_555 yes
F7 P2 F12 92.6(4) 1_555 1_555 1_555 yes
F8 P2 F9 92.8(5) 1_555 1_555 1_555 yes
F8 P2 F10 92.4(5) 1_555 1_555 1_555 yes
F8 P2 F11 178.6(5) 1_555 1_555 1_555 yes
F8 P2 F12 89.2(4) 1_555 1_555 1_555 yes
F9 P2 F10 89.2(5) 1_555 1_555 1_555 yes
F9 P2 F11 88.0(4) 1_555 1_555 1_555 yes
F9 P2 F12 177.6(5) 1_555 1_555 1_555 yes
F10 P2 F11 88.7(5) 1_555 1_555 1_555 yes
F10 P2 F12 92.0(5) 1_555 1_555 1_555 yes
F11 P2 F12 89.9(4) 1_555 1_555 1_555 yes
PT1 N1 C1 110.8(6) 1_555 1_555 1_555 yes
PT1 N1 H1 110.1(6) 1_555 1_555 1_555 no
PT1 N1 H2 109.8(5) 1_555 1_555 1_555 no
C1 N1 H1 109.8(7) 1_555 1_555 1_555 no
C1 N1 H2 108.4(8) 1_555 1_555 1_555 no
H1 N1 H2 107.8(7) 1_555 1_555 1_555 no
PT1 N2 C2 111.0(6) 1_555 1_555 1_555 yes
PT1 N2 H3 109.7(6) 1_555 1_555 1_555 no
PT1 N2 H4 109.5(6) 1_555 1_555 1_555 no
C2 N2 H3 110.6(8) 1_555 1_555 1_555 no
C2 N2 H4 108.8(8) 1_555 1_555 1_555 no
H3 N2 H4 107.1(7) 1_555 1_555 1_555 no
PT1 N3 C3 125.1(7) 1_555 1_555 1_555 yes
PT1 N3 C7 115.3(7) 1_555 1_555 1_555 yes
C3 N3 C7 119.5(9) 1_555 1_555 1_555 yes
PT1 N4 C8 115.2(7) 1_555 1_555 1_555 yes
PT1 N4 C12 126.7(7) 1_555 1_555 1_555 yes
C8 N4 C12 118.2(9) 1_555 1_555 1_555 yes
C13 N5 C24 117.6(9) 1_555 1_555 1_555 yes
C22 N6 C23 115.0(10) 1_555 1_555 1_555 yes
N1 C1 C2 107.8(8) 1_555 1_555 1_555 yes
N1 C1 H5 110.1(9) 1_555 1_555 1_555 no
N1 C1 H6 112.6(10) 1_555 1_555 1_555 no
C2 C1 H5 107.5(10) 1_555 1_555 1_555 no
C2 C1 H6 110(1) 1_555 1_555 1_555 no
H5 C1 H6 107.9(9) 1_555 1_555 1_555 no
N2 C2 C1 107.2(8) 1_555 1_555 1_555 yes
N2 C2 H7 109.3(9) 1_555 1_555 1_555 no
N2 C2 H8 112.9(9) 1_555 1_555 1_555 no
C1 C2 H7 107.6(10) 1_555 1_555 1_555 no
C1 C2 H8 111(1) 1_555 1_555 1_555 no
H7 C2 H8 107.9(10) 1_555 1_555 1_555 no
N3 C3 C4 121(1) 1_555 1_555 1_555 yes
N3 C3 H9 119.9(10) 1_555 1_555 1_555 no
C4 C3 H9 118(1) 1_555 1_555 1_555 no
C3 C4 C5 120(1) 1_555 1_555 1_555 yes
C3 C4 H10 119(1) 1_555 1_555 1_555 no
C5 C4 H10 120(1) 1_555 1_555 1_555 no
C4 C5 C6 120(1) 1_555 1_555 1_555 yes
C4 C5 H11 117(1) 1_555 1_555 1_555 no
C6 C5 H11 121(1) 1_555 1_555 1_555 no
C5 C6 C7 117(1) 1_555 1_555 1_555 yes
C5 C6 H12 119(1) 1_555 1_555 1_555 no
C7 C6 H12 122(1) 1_555 1_555 1_555 no
N3 C7 C6 120(1) 1_555 1_555 1_555 yes
N3 C7 C8 115.1(9) 1_555 1_555 1_555 yes
C6 C7 C8 124(1) 1_555 1_555 1_555 yes
N4 C8 C7 114.1(9) 1_555 1_555 1_555 yes
N4 C8 C9 123(1) 1_555 1_555 1_555 yes
C7 C8 C9 122(1) 1_555 1_555 1_555 yes
C8 C9 C10 118(1) 1_555 1_555 1_555 yes
C8 C9 H13 122(1) 1_555 1_555 1_555 no
C10 C9 H13 119(1) 1_555 1_555 1_555 no
C9 C10 C11 120(1) 1_555 1_555 1_555 yes
C9 C10 H14 122(1) 1_555 1_555 1_555 no
C11 C10 H14 116(1) 1_555 1_555 1_555 no
C10 C11 C12 117(1) 1_555 1_555 1_555 yes
C10 C11 H15 122(1) 1_555 1_555 1_555 no
C12 C11 H15 120(1) 1_555 1_555 1_555 no
N4 C12 C11 122(1) 1_555 1_555 1_555 yes
N4 C12 H16 118(1) 1_555 1_555 1_555 no
C11 C12 H16 119(1) 1_555 1_555 1_555 no
N5 C13 C14 123(1) 1_555 1_555 1_555 yes
N5 C13 H17 118(1) 1_555 1_555 1_555 no
C14 C13 H17 117(1) 1_555 1_555 1_555 no
C13 C14 C15 119(1) 1_555 1_555 1_555 yes
C13 C14 H18 122(1) 1_555 1_555 1_555 no
C15 C14 H18 118(1) 1_555 1_555 1_555 no
C14 C15 C16 120(1) 1_555 1_555 1_555 yes
C14 C15 H19 121(1) 1_555 1_555 1_555 no
C16 C15 H19 118(1) 1_555 1_555 1_555 no
C15 C16 C17 124(1) 1_555 1_555 1_555 yes
C15 C16 C24 115(1) 1_555 1_555 1_555 yes
C17 C16 C24 120(1) 1_555 1_555 1_555 yes
C16 C17 C18 121(1) 1_555 1_555 1_555 yes
C16 C17 H20 118(1) 1_555 1_555 1_555 no
C18 C17 H20 120(1) 1_555 1_555 1_555 no
C17 C18 C19 121(1) 1_555 1_555 1_555 yes
C17 C18 H21 117(1) 1_555 1_555 1_555 no
C19 C18 H21 121(1) 1_555 1_555 1_555 no
C18 C19 C20 121(1) 1_555 1_555 1_555 yes
C18 C19 C23 119(1) 1_555 1_555 1_555 yes
C20 C19 C23 118(1) 1_555 1_555 1_555 yes
C19 C20 C21 119(1) 1_555 1_555 1_555 yes
C19 C20 H22 122(1) 1_555 1_555 1_555 no
C21 C20 H22 118(1) 1_555 1_555 1_555 no
C20 C21 C22 119(1) 1_555 1_555 1_555 yes
C20 C21 H23 121(1) 1_555 1_555 1_555 no
C22 C21 H23 119(1) 1_555 1_555 1_555 no
N6 C22 C21 125(1) 1_555 1_555 1_555 yes
N6 C22 H24 116(1) 1_555 1_555 1_555 no
C21 C22 H24 117(1) 1_555 1_555 1_555 no
N6 C23 C19 123(1) 1_555 1_555 1_555 yes
N6 C23 C24 116.6(9) 1_555 1_555 1_555 yes
C19 C23 C24 120(1) 1_555 1_555 1_555 yes
N5 C24 C16 123.6(10) 1_555 1_555 1_555 yes
N5 C24 C23 118.8(9) 1_555 1_555 1_555 yes
C16 C24 C23 117.6(10) 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 2.044(7) 1_555 1_555 yes
PT1 N2 2.037(8) 1_555 1_555 yes
PT1 N3 2.007(8) 1_555 1_555 yes
PT1 N4 2.007(7) 1_555 1_555 yes
P1 F1 1.51(1) 1_555 1_555 yes
P1 F2 1.521(9) 1_555 1_555 yes
P1 F3 1.556(8) 1_555 1_555 yes
P1 F4 1.60(1) 1_555 1_555 yes
P1 F5 1.51(1) 1_555 1_555 yes
P1 F6 1.524(9) 1_555 1_555 yes
P2 F7 1.591(6) 1_555 1_555 yes
P2 F8 1.548(7) 1_555 1_555 yes
P2 F9 1.593(7) 1_555 1_555 yes
P2 F10 1.570(8) 1_555 1_555 yes
P2 F11 1.594(7) 1_555 1_555 yes
P2 F12 1.562(7) 1_555 1_555 yes
O1 H25 1.08 1_555 1_555 no
O1 H26 0.95 1_555 1_555 no
O2 H27 0.85 1_555 1_555 no
O2 H28 1.01 1_555 1_555 no
N1 C1 1.48(1) 1_555 1_555 yes
N1 H1 0.956 1_555 1_555 no
N1 H2 0.963 1_555 1_555 no
N2 C2 1.48(1) 1_555 1_555 yes
N2 H3 0.963 1_555 1_555 no
N2 H4 0.965 1_555 1_555 no
N3 C3 1.38(1) 1_555 1_555 yes
N3 C7 1.34(1) 1_555 1_555 yes
N4 C8 1.35(1) 1_555 1_555 yes
N4 C12 1.34(1) 1_555 1_555 yes
N5 C13 1.32(1) 1_555 1_555 yes
N5 C24 1.35(1) 1_555 1_555 yes
N6 C22 1.33(1) 1_555 1_555 yes
N6 C23 1.37(1) 1_555 1_555 yes
C1 C2 1.51(1) 1_555 1_555 yes
C1 H5 0.972 1_555 1_555 no
C1 H6 0.947 1_555 1_555 no
C2 H7 0.980 1_555 1_555 no
C2 H8 0.938 1_555 1_555 no
C3 C4 1.37(1) 1_555 1_555 yes
C3 H9 0.986 1_555 1_555 no
C4 C5 1.33(2) 1_555 1_555 yes
C4 H10 0.970 1_555 1_555 no
C5 C6 1.40(2) 1_555 1_555 yes
C5 H11 0.955 1_555 1_555 no
C6 C7 1.43(1) 1_555 1_555 yes
C6 H12 0.970 1_555 1_555 no
C7 C8 1.47(1) 1_555 1_555 yes
C8 C9 1.34(1) 1_555 1_555 yes
C9 C10 1.35(2) 1_555 1_555 yes
C9 H13 0.974 1_555 1_555 no
C10 C11 1.40(2) 1_555 1_555 yes
C10 H14 0.975 1_555 1_555 no
C11 C12 1.38(1) 1_555 1_555 yes
C11 H15 0.988 1_555 1_555 no
C12 H16 0.980 1_555 1_555 no
C13 C14 1.38(2) 1_555 1_555 yes
C13 H17 0.970 1_555 1_555 no
C14 C15 1.35(2) 1_555 1_555 yes
C14 H18 0.970 1_555 1_555 no
C15 C16 1.41(2) 1_555 1_555 yes
C15 H19 1.004 1_555 1_555 no
C16 C17 1.42(2) 1_555 1_555 yes
C16 C24 1.42(1) 1_555 1_555 yes
C17 C18 1.36(2) 1_555 1_555 yes
C17 H20 0.987 1_555 1_555 no
C18 C19 1.42(2) 1_555 1_555 yes
C18 H21 0.963 1_555 1_555 no
C19 C20 1.39(2) 1_555 1_555 yes
C19 C23 1.40(1) 1_555 1_555 yes
C20 C21 1.35(2) 1_555 1_555 yes
C20 H22 0.963 1_555 1_555 no
C21 C22 1.38(2) 1_555 1_555 yes
C21 H23 1.000 1_555 1_555 no
C22 H24 0.977 1_555 1_555 no
C23 C24 1.46(1) 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
F1 C12 3.49(2) 1_555 1_656 ?
F1 O2 3.55(2) 1_555 1_556 ?
F2 C20 3.36(2) 1_555 1_555 ?
F2 C6 3.42(1) 1_555 1_555 ?
F2 C18 3.44(2) 1_555 1_555 ?
F3 N1 3.03(1) 1_555 1_656 ?
F3 O1 3.32(1) 1_555 1_655 ?
F3 C12 3.56(2) 1_555 1_656 ?
F4 O2 2.97(1) 1_555 1_555 ?
F4 C6 3.54(2) 1_555 1_555 ?
F5 C22 3.45(2) 1_555 1_655 ?
F5 C11 3.51(2) 1_555 2_666 ?
F5 C10 3.57(2) 1_555 2_666 ?
F6 C20 3.17(2) 1_555 2_667 ?
F6 C21 3.29(2) 1_555 2_667 ?
F6 C10 3.56(2) 1_555 2_666 ?
F7 C2 3.21(1) 1_555 1_656 ?
F7 C4 3.22(1) 1_555 1_555 ?
F7 O1 3.39(1) 1_555 1_655 ?
F7 C5 3.39(2) 1_555 1_555 ?
F7 C1 3.53(1) 1_555 1_656 ?
F8 C14 3.28(1) 1_555 2_657 ?
F8 C3 3.40(1) 1_555 2_656 ?
F8 C15 3.50(1) 1_555 2_657 ?
F9 N2 3.05(1) 1_555 2_656 ?
F9 C2 3.32(1) 1_555 2_656 ?
F9 C14 3.34(2) 1_555 2_657 ?
F9 C13 3.37(1) 1_555 2_657 ?
F10 C13 3.08(1) 1_555 2_656 ?
F10 N2 3.30(1) 1_555 2_656 ?
F10 F10 3.38(2) 1_555 2_756 ?
F10 F11 3.44(1) 1_555 2_756 ?
F10 C14 3.45(2) 1_555 2_656 ?
F11 O1 2.991(10) 1_555 1_655 ?
F11 N2 3.11(1) 1_555 1_655 ?
F11 C13 3.36(1) 1_555 1_655 ?
F11 C2 3.38(1) 1_555 1_655 ?
F11 N5 3.42(1) 1_555 1_655 ?
F11 C1 3.49(1) 1_555 1_655 ?
F12 C1 3.32(1) 1_555 1_655 ?
F12 C4 3.47(1) 1_555 1_555 ?
F12 C15 3.58(1) 1_555 1_554 ?
O1 N6 2.74(1) 1_555 1_555 ?
O1 O2 2.82(1) 1_555 1_455 ?
O1 N1 3.082(10) 1_555 1_556 ?
O1 N5 3.23(1) 1_555 1_555 ?
O1 C1 3.37(1) 1_555 1_556 ?
O1 C22 3.43(1) 1_555 1_555 ?
O1 C2 3.51(1) 1_555 1_556 ?
O2 N1 2.87(1) 1_555 1_655 ?
O2 C1 3.37(1) 1_555 1_655 ?
N3 C24 3.52(1) 1_555 1_555 ?
N3 C23 3.58(1) 1_555 1_555 ?
N3 N5 3.59(1) 1_555 1_555 ?
N4 C22 3.53(1) 1_555 1_555 ?
N4 N6 3.56(1) 1_555 1_555 ?
N5 C3 3.48(1) 1_555 1_555 ?
N6 C8 3.58(1) 1_555 1_555 ?
C3 C16 3.48(1) 1_555 1_554 ?
C3 C24 3.49(1) 1_555 1_555 ?
C4 C16 3.50(1) 1_555 1_555 ?
C5 C17 3.55(2) 1_555 1_555 ?
C6 C18 3.54(2) 1_555 1_554 ?
C6 C19 3.58(1) 1_555 1_555 ?
C7 C23 3.41(1) 1_555 1_555 ?
C7 C18 3.45(1) 1_555 1_554 ?
C8 C19 3.50(1) 1_555 1_554 ?
C8 C22 3.53(1) 1_555 1_555 ?
C8 C20 3.54(2) 1_555 1_554 ?
C9 C21 3.45(2) 1_555 1_555 ?
C9 C20 3.57(2) 1_555 1_554 ?
C11 C21 3.55(2) 1_555 1_554 ?
C12 C21 3.48(2) 1_555 1_554 ?
C12 C22 3.51(1) 1_555 1_554 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 F3 1_555 1_555 1_454 3.03(1) 0.956 2.687 101.570 yes
N2 H3 F9 1_555 1_555 2_656 3.05(1) 0.963 2.393 124.815 yes
N2 H3 F10 1_555 1_555 2_656 3.30(1) 0.963 2.935 103.934 yes
N2 H4 F11 1_555 1_555 1_455 3.11(1) 0.965 2.252 147.430 yes
N1 H2 O1 1_555 1_555 1_554 3.08(1) 0.963 2.224 147.811 yes
N1 H1 O2 1_555 1_555 1_455 2.87(1) 0.956 1.982 153.219 yes
O1 H26 N6 1_555 1_555 1_555 2.74(1) 0.96 1.89 ? yes
O2 H27 O1 1_555 1_555 1_655 2.82(1) 0.85 1.98 ? yes
