#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/59/7205930.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_7205930
loop_
_publ_author_name
'Bartual-Murgui, Carlos'
'Ortega-Villar, Norma A.'
'Shepherd, Helena J.'
'Muñoz, M. Carmen'
'Salmon, Lionel'
'Molnár, Gábor'
'Bousseksou, Azzedine'
'Real, José Antonio'
_publ_section_title
;
 Enhanced porosity in a new 3D Hofmann-like network exhibiting humidity
 sensitive cooperative spin transitions at room temperature
;
_journal_issue                   20
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              7217
_journal_paper_doi               10.1039/c0jm04387g
_journal_volume                  21
_journal_year                    2011
_chemical_formula_sum            'C23.08 H8 Fe N6 Pt'
_chemical_formula_weight         620.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   7.1760(2)
_cell_length_b                   7.1760(2)
_cell_length_c                   13.6663(6)
_cell_measurement_reflns_used    2888
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      33.28
_cell_measurement_theta_min      3.21
_cell_volume                     703.75(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3498
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.497
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.429
_refine_diff_density_min         -2.047
_refine_diff_density_rms         0.438
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         429
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1213P)²+19.9669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1685
_reflns_number_gt                427
_reflns_number_total             429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0jm04387g.txt
_cod_data_source_block           fe-bpac-toluene
_cod_original_sg_symbol_Hall     -P42
_cod_original_sg_symbol_H-M      P4/mmm
_cod_database_code               7205930
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'-y, -x, -z'
'y, x, -z'
'y, -x, z'
'-y, x, z'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'y, x, z'
'-y, -x, z'
'-y, x, -z'
'y, -x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.0000 0.0000 0.0000 0.0053(6) Uani 1 16 d S . .
Fe1 Fe -0.5000 -0.5000 0.0000 0.0047(12) Uani 1 16 d S . .
N1 N -0.5000 -0.5000 -0.1470(18) 0.010(5) Uani 1 8 d S . .
N2 N -0.310(2) -0.310(2) 0.0000 0.016(3) Uani 1 4 d S . .
C5 C -0.194(2) -0.194(2) 0.0000 0.009(4) Uani 1 4 d S . .
C3 C -0.5000 -0.5000 -0.352(2) 0.016(3) Uani 1 8 d S . .
C4 C -0.5000 -0.5000 -0.456(2) 0.016(3) Uani 1 8 d S . .
C12 C 0.0000 -0.382(5) -0.5874(14) 0.12(4) Uiso 0.13 2 d SPD . .
C11 C 0.0000 -0.180(5) -0.5784(18) 0.12(4) Uiso 0.13 2 d SPD . .
C14 C 0.130(5) -0.130(5) -0.5000 0.12(4) Uiso 0.25 4 d SPD . .
C15 C 0.092(14) -0.223(8) -0.4098(18) 0.12(4) Uiso 0.06 1 d PD . .
C13 C 0.0000 -0.395(3) -0.4135(12) 0.12(4) Uiso 0.13 2 d SPD . .
C16 C 0.0000 -0.5000 -0.5000 0.12(4) Uiso 0.50 8 d SPD . .
C17 C 0.0000 -0.5000 -0.3284(14) 0.12(4) Uiso 0.25 4 d SPD . .
C2 C -0.334(2) -0.5000 -0.2989(18) 0.016(3) Uani 0.50 2 d SPD . .
H2 H -0.2197 -0.5000 -0.3338 0.019 Uiso 0.50 2 d SPD . .
C1 C -0.3526 -0.5000 -0.2036 0.044 Uani 0.50 2 d SP . .
H1 H -0.2381 -0.5000 -0.1701 0.053 Uiso 0.50 2 d SP . .
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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_3
_geom_angle_publ_flag
C5 Pt1 C5 180.0(13) . 9 ?
C5 Pt1 C5 90.0 . 11 ?
C5 Pt1 C5 90.0 9 11 ?
C5 Pt1 C5 90.0 . 3 ?
C5 Pt1 C5 90.0 9 3 ?
C5 Pt1 C5 180.0(6) 11 3 ?
N2 Fe1 N2 180.0 . 9_445 ?
N2 Fe1 N2 90.0 . 11_455 ?
N2 Fe1 N2 90.0 9_445 11_455 ?
N2 Fe1 N2 90.0 . 3_545 ?
N2 Fe1 N2 90.0 9_445 3_545 ?
N2 Fe1 N2 180.000(1) 11_455 3_545 ?
N2 Fe1 N1 90.0 . . ?
N2 Fe1 N1 90.0 9_445 . ?
N2 Fe1 N1 90.0 11_455 . ?
N2 Fe1 N1 90.0 3_545 . ?
N2 Fe1 N1 90.000(1) . 9_445 ?
N2 Fe1 N1 90.000(1) 9_445 9_445 ?
N2 Fe1 N1 90.0 11_455 9_445 ?
N2 Fe1 N1 90.0 3_545 9_445 ?
N1 Fe1 N1 180.0 . 9_445 ?
C1 N1 C1 69.6(9) 14_445 2_445 ?
C1 N1 C1 107.6(17) 14_445 13 ?
C1 N1 C1 69.6(9) 2_445 13 ?
C1 N1 C1 69.6(9) 14_445 . ?
C1 N1 C1 107.6(17) 2_445 . ?
C1 N1 C1 69.6(9) 13 . ?
C1 N1 Fe1 126.2(9) 14_445 . ?
C1 N1 Fe1 126.2(9) 2_445 . ?
C1 N1 Fe1 126.2(9) 13 . ?
C1 N1 Fe1 126.2(9) . . ?
C5 N2 Fe1 180(2) . . ?
N2 C5 Pt1 180.0(17) . . ?
C4 C3 C2 121.3(12) . . ?
C4 C3 C2 121.3(12) . 13 ?
C2 C3 C2 74.3(11) . 13 ?
C4 C3 C2 121.3(12) . 14_445 ?
C2 C3 C2 74.3(11) . 14_445 ?
C2 C3 C2 117(2) 13 14_445 ?
C4 C3 C2 121.3(12) . 2_445 ?
C2 C3 C2 117(2) . 2_445 ?
C2 C3 C2 74.3(11) 13 2_445 ?
C2 C3 C2 74.3(11) 14_445 2_445 ?
C4 C4 C3 180.000(9) 9_444 . ?
C13 C12 C15 149(7) 10_554 10_554 ?
C13 C12 C15 149(7) 10_554 4_554 ?
C15 C12 C15 60(10) 10_554 4_554 ?
C13 C12 C17 61(10) 10_554 9_544 ?
C15 C12 C17 119(2) 10_554 9_544 ?
C15 C12 C17 119(2) 4_554 9_544 ?
C13 C12 C11 167(10) 10_554 . ?
C17 C12 C11 131.3(17) 9_544 . ?
C13 C12 C16 47(10) 10_554 . ?
C15 C12 C16 122(3) 10_554 . ?
C15 C12 C16 122(3) 4_554 . ?
C17 C12 C16 108(2) 9_544 . ?
C11 C12 C16 120.6(18) . . ?
C15 C12 C13 150(5) 10_554 9_544 ?
C15 C12 C13 150(5) 4_554 9_544 ?
C17 C12 C13 54.0(15) 9_544 9_544 ?
C11 C12 C13 174.7(17) . 9_544 ?
C16 C12 C13 54.1(12) . 9_544 ?
C15 C12 C12 150(5) 10_554 2_545 ?
C15 C12 C12 150(5) 4_554 2_545 ?
C17 C12 C12 53.5(12) 9_544 2_545 ?
C11 C12 C12 175.2(10) . 2_545 ?
C16 C12 C12 54.6(13) . 2_545 ?
C15 C11 C15 124(6) 4_554 10_554 ?
C15 C11 C12 64(2) 4_554 . ?
C15 C11 C12 64(2) 10_554 . ?
C15 C11 C14 145(4) 4_554 . ?
C15 C11 C14 73(3) 10_554 . ?
C12 C11 C14 108(2) . . ?
C15 C11 C14 73(3) 4_554 11 ?
C15 C11 C14 145(4) 10_554 11 ?
C12 C11 C14 108(2) . 11 ?
C14 C11 C14 79(4) . 11 ?
C15 C11 C13 64(2) 4_554 10_554 ?
C15 C11 C13 64(2) 10_554 10_554 ?
C14 C11 C13 107(2) . 10_554 ?
C14 C11 C13 107(2) 11 10_554 ?
C15 C11 C15 162(5) 4_554 5_554 ?
C15 C11 C15 47(4) 10_554 5_554 ?
C12 C11 C15 111(4) . 5_554 ?
C14 C11 C15 52.4(10) . 5_554 ?
C14 C11 C15 125(4) 11 5_554 ?
C13 C11 C15 111(4) 10_554 5_554 ?
C15 C11 C15 47(4) 4_554 16_554 ?
C15 C11 C15 162(5) 10_554 16_554 ?
C12 C11 C15 111(4) . 16_554 ?
C14 C11 C15 125(4) . 16_554 ?
C14 C11 C15 52.4(10) 11 16_554 ?
C13 C11 C15 111(4) 10_554 16_554 ?
C15 C11 C15 136(7) 5_554 16_554 ?
C15 C11 C11 157(2) 4_554 14 ?
C15 C11 C11 71(2) 10_554 14 ?
C12 C11 C11 134.80(9) . 14 ?
C14 C11 C11 51.5(11) . 14 ?
C14 C11 C11 106(3) 11 14 ?
C13 C11 C11 134.86(9) 10_554 14 ?
C15 C11 C11 113(4) 16_554 14 ?
C15 C11 C11 71(2) 4_554 13 ?
C15 C11 C11 157(2) 10_554 13 ?
C12 C11 C11 134.80(9) . 13 ?
C14 C11 C11 106(3) . 13 ?
C14 C11 C11 51.5(11) 11 13 ?
C13 C11 C11 134.86(9) 10_554 13 ?
C15 C11 C11 113(4) 5_554 13 ?
C15 C11 C11 24(4) 16_554 13 ?
C11 C11 C11 90.000(5) 14 13 ?
C15 C14 C15 56(3) 10_554 5_554 ?
C15 C14 C15 119(3) 10_554 . ?
C15 C14 C15 157(10) 5_554 . ?
C15 C14 C15 157(10) 10_554 14 ?
C15 C14 C15 119(3) 5_554 14 ?
C15 C14 C15 56(3) . 14 ?
C15 C14 C11 73.4(16) 5_554 . ?
C15 C14 C11 113(2) . . ?
C15 C14 C11 167(2) 14 . ?
C15 C14 C11 73.4(16) 10_554 14 ?
C15 C14 C11 30(5) 5_554 14 ?
C15 C14 C11 167(2) . 14 ?
C15 C14 C11 113(2) 14 14 ?
C11 C14 C11 77(2) . 14 ?
C15 C14 C11 167(2) 10_554 5_554 ?
C15 C14 C11 113(2) 5_554 5_554 ?
C15 C14 C11 73.4(16) . 5_554 ?
C11 C14 C11 148(5) . 5_554 ?
C11 C14 C11 94.1(19) 14 5_554 ?
C15 C14 C11 113(2) 10_554 10_554 ?
C15 C14 C11 167(2) 5_554 10_554 ?
C15 C14 C11 73.4(16) 14 10_554 ?
C11 C14 C11 94.1(19) . 10_554 ?
C11 C14 C11 148(5) 14 10_554 ?
C11 C14 C11 77(2) 5_554 10_554 ?
C15 C14 C14 79(5) 10_554 11 ?
C15 C14 C14 118(3) 5_554 11 ?
C15 C14 C14 79(5) . 11 ?
C15 C14 C14 118(3) 14 11 ?
C11 C14 C14 50.5(18) . 11 ?
C11 C14 C14 104(2) 14 11 ?
C11 C14 C14 104(2) 5_554 11 ?
C11 C14 C14 50.5(18) 10_554 11 ?
C15 C14 C14 118(3) 10_554 3_554 ?
C15 C14 C14 79(5) 5_554 3_554 ?
C15 C14 C14 118(3) . 3_554 ?
C15 C14 C14 79(5) 14 3_554 ?
C11 C14 C14 104(2) . 3_554 ?
C11 C14 C14 50.5(18) 14 3_554 ?
C11 C14 C14 50.5(18) 5_554 3_554 ?
C11 C14 C14 104(2) 10_554 3_554 ?
C14 C14 C14 90.0 11 3_554 ?
C11 C15 C12 85(5) 10_554 10_554 ?
C11 C15 C15 109(2) 10_554 14 ?
C12 C15 C15 165(5) 10_554 14 ?
C11 C15 C15 28(3) 10_554 11 ?
C12 C15 C15 60(5) 10_554 11 ?
C15 C15 C15 135.000(9) 14 11 ?
C11 C15 C13 87(5) 10_554 . ?
C15 C15 C13 163(5) 14 . ?
C15 C15 C13 62(5) 11 . ?
C11 C15 C14 78(4) 10_554 . ?
C12 C15 C14 118(3) 10_554 . ?
C15 C15 C14 62.1(16) 14 . ?
C15 C15 C14 101(5) 11 . ?
C13 C15 C14 118.2(19) . . ?
C11 C15 C11 85(5) 10_554 5_554 ?
C12 C15 C11 169(6) 10_554 5_554 ?
C15 C15 C11 24(4) 14 5_554 ?
C15 C15 C11 111(4) 11 5_554 ?
C13 C15 C11 170(5) . 5_554 ?
C14 C15 C11 54.2(10) . 5_554 ?
C12 C13 C17 115(10) 10_554 . ?
C17 C13 C15 116.7(14) . . ?
C17 C13 C15 116.7(14) . 11 ?
C15 C13 C15 56(10) . 11 ?
C12 C13 C16 130(10) 10_554 . ?
C17 C13 C16 114.3(18) . . ?
C15 C13 C16 120(3) . . ?
C15 C13 C16 120(3) 11 . ?
C12 C13 C13 172(10) 10_554 2_545 ?
C17 C13 C13 57.0(11) . 2_545 ?
C15 C13 C13 152(5) . 2_545 ?
C15 C13 C13 152(5) 11 2_545 ?
C16 C13 C13 57.4(9) . 2_545 ?
C12 C13 C11 12(10) 10_554 10_554 ?
C17 C13 C11 127.1(18) . 10_554 ?
C16 C13 C11 118.6(17) . 10_554 ?
C13 C13 C11 175.9(13) 2_545 10_554 ?
C12 C13 C12 172(10) 10_554 9_544 ?
C17 C13 C12 56.5(12) . 9_544 ?
C15 C13 C12 152(5) . 9_544 ?
C15 C13 C12 152(5) 11 9_544 ?
C16 C13 C12 57.8(13) . 9_544 ?
C13 C13 C12 0.4(11) 2_545 9_544 ?
C11 C13 C12 176(2) 10_554 9_544 ?
C13 C16 C13 65.3(17) 9_544 10_554 ?
C13 C16 C13 180.000(3) 9_544 . ?
C13 C16 C13 114.7(17) 10_554 . ?
C13 C16 C13 114.7(17) 9_544 2_545 ?
C13 C16 C13 180.0(7) 10_554 2_545 ?
C13 C16 C13 65.3(17) . 2_545 ?
C13 C16 C12 68.1(18) 10_554 2_545 ?
C13 C16 C12 177.2(13) . 2_545 ?
C13 C16 C12 111.9(18) 2_545 2_545 ?
C13 C16 C12 68.1(18) 9_544 . ?
C13 C16 C12 111.9(18) . . ?
C13 C16 C12 177.2(13) 2_545 . ?
C12 C16 C12 71(3) 2_545 . ?
C13 C16 C12 177.2(13) 9_544 10_554 ?
C13 C16 C12 111.9(18) 10_554 10_554 ?
C13 C16 C12 68.1(18) 2_545 10_554 ?
C12 C16 C12 180.000(4) 2_545 10_554 ?
C12 C16 C12 109(3) . 10_554 ?
C13 C16 C12 111.9(18) 9_544 9_544 ?
C13 C16 C12 177.2(13) 10_554 9_544 ?
C13 C16 C12 68.1(18) . 9_544 ?
C12 C16 C12 109(3) 2_545 9_544 ?
C12 C16 C12 180.000(3) . 9_544 ?
C12 C16 C12 71(3) 10_554 9_544 ?
C13 C17 C13 66(2) 2_545 . ?
C13 C17 C12 69.5(19) . 9_544 ?
C13 C17 C12 69.5(19) 2_545 10_554 ?
C12 C17 C12 73(2) 9_544 10_554 ?
C13 C17 H2 87.8 2_545 . ?
C13 C17 H2 87.8 . . ?
C12 C17 H2 87.8 9_544 . ?
C12 C17 H2 87.8 10_554 . ?
C1 C2 C3 115.6(13) . . ?
C1 C2 C2 85.9(6) . 14_445 ?
C3 C2 C2 52.8(6) . 14_445 ?
C1 C2 C2 85.9(6) . 13 ?
C3 C2 C2 52.8(6) . 13 ?
C2 C2 C2 90.000(3) 14_445 13 ?
C1 C2 H2 125.9 . . ?
C3 C2 H2 118.6 . . ?
C2 C2 H2 127.7 14_445 . ?
C2 C2 H2 127.7 13 . ?
N1 C1 C2 132.0(12) . . ?
N1 C1 C1 55.2(4) . 14_445 ?
C2 C1 C1 94.1(6) . 14_445 ?
N1 C1 C1 55.2(4) . 13 ?
C2 C1 C1 94.1(6) . 13 ?
C1 C1 C1 90.0 14_445 13 ?
N1 C1 H1 114.6 . . ?
C2 C1 H1 113.4 . . ?
C1 C1 H1 128.1 14_445 . ?
C1 C1 H1 128.1 13 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C5 1.97(2) . ?
Pt1 C5 1.97(2) 9 ?
Pt1 C5 1.97(2) 11 ?
Pt1 C5 1.97(2) 3 ?
Fe1 N2 1.93(2) . ?
Fe1 N2 1.93(2) 9_445 ?
Fe1 N2 1.93(2) 11_455 ?
Fe1 N2 1.93(2) 3_545 ?
Fe1 N1 2.01(2) . ?
Fe1 N1 2.01(2) 9_445 ?
N1 C1 1.311(14) 14_445 ?
N1 C1 1.311(14) 2_445 ?
N1 C1 1.311(14) 13 ?
N1 C1 1.311(14) . ?
N2 C5 1.17(3) . ?
C3 C4 1.42(4) . ?
C3 C2 1.39(3) . ?
C3 C2 1.39(3) 13 ?
C3 C2 1.39(3) 14_445 ?
C3 C2 1.39(3) 2_445 ?
C4 C4 1.20(6) 9_444 ?
C12 C13 0.09(3) 10_554 ?
C12 C15 1.31(3) 10_554 ?
C12 C15 1.31(3) 4_554 ?
C12 C17 1.43(3) 9_544 ?
C12 C11 1.45(2) . ?
C12 C16 1.47(2) . ?
C12 C13 1.61(5) 9_544 ?
C12 C12 1.70(7) 2_545 ?
C11 C15 0.75(11) 4_554 ?
C11 C15 0.75(11) 10_554 ?
C11 C14 1.465(19) . ?
C11 C14 1.465(19) 11 ?
C11 C13 1.54(3) 10_554 ?
C11 C15 1.73(3) 5_554 ?
C11 C15 1.73(3) 16_554 ?
C11 C11 1.83(5) 14 ?
C11 C11 1.83(5) 13 ?
C14 C15 1.431(14) 10_554 ?
C14 C15 1.431(14) 5_554 ?
C14 C15 1.431(14) . ?
C14 C15 1.431(14) 14 ?
C14 C11 1.465(19) 14 ?
C14 C11 1.465(19) 5_554 ?
C14 C11 1.465(19) 10_554 ?
C14 C14 1.86(7) 11 ?
C14 C14 1.86(7) 3_554 ?
C15 C11 0.75(11) 10_554 ?
C15 C12 1.31(3) 10_554 ?
C15 C15 1.34(8) 14 ?
C15 C15 1.3(2) 11 ?
C15 C13 1.394(15) . ?
C15 C11 1.73(3) 5_554 ?
C13 C12 0.09(3) 10_554 ?
C13 C17 1.388(17) . ?
C13 C15 1.394(15) 11 ?
C13 C16 1.40(2) . ?
C13 C13 1.51(5) 2_545 ?
C13 C11 1.54(3) 10_554 ?
C13 C12 1.61(5) 9_544 ?
C16 C13 1.40(2) 9_544 ?
C16 C13 1.40(2) 10_554 ?
C16 C13 1.40(2) 2_545 ?
C16 C12 1.47(2) 2_545 ?
C16 C12 1.47(2) 10_554 ?
C16 C12 1.47(2) 9_544 ?
C17 C13 1.388(17) 2_545 ?
C17 C12 1.43(3) 9_544 ?
C17 C12 1.43(3) 10_554 ?
C17 H2 1.5784 . ?
C2 C1 1.31(2) . ?
C2 C2 1.68(2) 14_445 ?
C2 C2 1.68(2) 13 ?
C2 H2 0.9507 . ?
C1 C1 1.4964 14_445 ?
C1 C1 1.4963 13 ?
C1 H1 0.9406 . ?
