#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:42:55 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179859 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/55/7015508.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_7015508
loop_
_publ_author_name
'Kritchenkov, Andreii S.'
'Bokach, Nadezhda A.'
'Haukka, Matti'
'Kukushkin, Vadim Yu'
_publ_section_title
;
 Unexpectedly efficient activation of push-pull nitriles by a Pt(II)
 center toward dipolar cycloaddition of Z-nitrones.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4175
_journal_page_last               4182
_journal_paper_doi               10.1039/c0dt01689f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C19 H31 Cl2 N5 O Pt'
_chemical_formula_sum            'C19 H31 Cl2 N5 O Pt'
_chemical_formula_weight         611.48
_chemical_name_systematic
;
?
;
_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                102.4393(13)
_cell_angle_beta                 99.8321(14)
_cell_angle_gamma                102.6972(13)
_cell_formula_units_Z            2
_cell_length_a                   8.2227(2)
_cell_length_b                   11.0745(3)
_cell_length_c                   13.7740(4)
_cell_measurement_reflns_used    6069
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      1.00
_cell_volume                     1163.16(6)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond v.3.2c (Brandenburg, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16522
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    6.280
_exptl_absorpt_correction_T_max  0.7319
_exptl_absorpt_correction_T_min  0.4011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.177
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         5325
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0250
_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)+(0.0144P)²+4.1458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                5044
_reflns_number_total             5325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01689f.txt
_cod_data_source_block           1b
_cod_original_cell_volume        1163.15(5)
_cod_database_code               7015508
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.986452(16) 0.793885(12) 0.297224(10) 0.01403(5) Uani 1 1 d . . .
Cl1 Cl 0.85400(12) 0.78295(9) 0.13332(7) 0.02217(18) Uani 1 1 d . . .
Cl2 Cl 1.11814(13) 0.79774(10) 0.45965(7) 0.0270(2) Uani 1 1 d . . .
O1 O 1.4142(3) 1.1031(2) 0.3484(2) 0.0173(5) Uani 1 1 d . . .
N4 N 0.8141(4) 0.6372(3) 0.2912(3) 0.0237(7) Uani 1 1 d . A .
C3 C 0.7189(6) 0.5442(4) 0.2892(5) 0.0397(12) Uani 1 1 d D . .
N5A N 0.6159(8) 0.4379(5) 0.2984(6) 0.064(2) Uani 0.90 1 d PD A 1
C6A C 0.4691(10) 0.3705(8) 0.2274(6) 0.0658(19) Uani 0.90 1 d PDU A 1
H6A1 H 0.3757 0.4109 0.2394 0.079 Uiso 0.90 1 calc PR A 1
H6A2 H 0.4355 0.2818 0.2341 0.079 Uiso 0.90 1 calc PR A 1
C7A C 0.4930(10) 0.3676(8) 0.1267(6) 0.0528(19) Uani 0.90 1 d PDU A 1
H7A1 H 0.5117 0.4544 0.1172 0.079 Uiso 0.90 1 calc PR A 1
H7A2 H 0.3908 0.3109 0.0765 0.079 Uiso 0.90 1 calc PR A 1
H7A3 H 0.5927 0.3356 0.1171 0.079 Uiso 0.90 1 calc PR A 1
C4A C 0.6568(11) 0.3895(8) 0.3941(7) 0.0456(18) Uani 0.70 1 d PDU A 1
H4A1 H 0.5479 0.3511 0.4108 0.055 Uiso 0.70 1 calc PR A 1
H4A2 H 0.7152 0.3208 0.3783 0.055 Uiso 0.70 1 calc PR A 1
C5A C 0.7577(16) 0.4828(12) 0.4783(10) 0.086(3) Uani 0.70 1 d PDU A 1
H5A1 H 0.8702 0.5157 0.4649 0.128 Uiso 0.70 1 calc PR A 1
H5A2 H 0.7718 0.4464 0.5370 0.128 Uiso 0.70 1 calc PR A 1
H5A3 H 0.7034 0.5529 0.4930 0.128 Uiso 0.70 1 calc PR A 1
C4B C 0.646(4) 0.455(3) 0.4231(14) 0.0456(18) Uani 0.20 1 d PDU A 1
H4B1 H 0.7325 0.4057 0.4289 0.055 Uiso 0.20 1 calc PR A 1
H4B2 H 0.7154 0.5453 0.4446 0.055 Uiso 0.20 1 calc PR A 1
C5B C 0.605(6) 0.451(4) 0.511(2) 0.086(3) Uani 0.20 1 d PDU A 1
H5B1 H 0.6294 0.5387 0.5543 0.128 Uiso 0.20 1 calc PR A 1
H5B2 H 0.6714 0.4029 0.5454 0.128 Uiso 0.20 1 calc PR A 1
H5B3 H 0.4822 0.4089 0.4987 0.128 Uiso 0.20 1 calc PR A 1
N5B N 0.583(6) 0.440(4) 0.247(3) 0.064(2) Uani 0.10 1 d PD A 2
C6B C 0.527(14) 0.362(7) 0.145(3) 0.0658(19) Uani 0.10 1 d PDU A 2
H6B1 H 0.4122 0.3054 0.1377 0.079 Uiso 0.10 1 calc PR A 2
H6B2 H 0.6051 0.3064 0.1343 0.079 Uiso 0.10 1 calc PR A 2
C7B C 0.516(8) 0.431(6) 0.056(4) 0.0528(19) Uani 0.10 1 d PDU A 2
H7B1 H 0.6315 0.4767 0.0542 0.079 Uiso 0.10 1 calc PR A 2
H7B2 H 0.4465 0.4914 0.0671 0.079 Uiso 0.10 1 calc PR A 2
H7B3 H 0.4633 0.3662 -0.0096 0.079 Uiso 0.10 1 calc PR A 2
C4C C 0.565(7) 0.366(3) 0.337(4) 0.0456(18) Uani 0.10 1 d PDU A 2
H4C1 H 0.4452 0.3158 0.3258 0.055 Uiso 0.10 1 calc PR A 2
H4C2 H 0.6390 0.3065 0.3347 0.055 Uiso 0.10 1 calc PR A 2
C5C C 0.614(13) 0.455(6) 0.430(3) 0.086(3) Uani 0.10 1 d PDU A 2
H5C1 H 0.5702 0.4158 0.4812 0.128 Uiso 0.10 1 calc PR A 2
H5C2 H 0.5664 0.5282 0.4255 0.128 Uiso 0.10 1 calc PR A 2
H5C3 H 0.7389 0.4851 0.4507 0.128 Uiso 0.10 1 calc PR A 2
N1 N 1.1613(4) 0.9571(3) 0.3090(2) 0.0132(6) Uani 1 1 d . . .
N2 N 1.3110(4) 1.1600(3) 0.4135(2) 0.0171(6) Uani 1 1 d . . .
N3 N 1.4055(4) 0.9056(3) 0.2554(2) 0.0184(6) Uani 1 1 d . . .
C1 C 1.1372(4) 1.0835(3) 0.3557(3) 0.0143(7) Uani 1 1 d . . .
H1 H 1.0581 1.0746 0.4030 0.017 Uiso 1 1 calc R . .
C8 C 1.0746(5) 1.1515(3) 0.2781(3) 0.0173(7) Uani 1 1 d . . .
C9 C 1.0346(6) 1.2652(4) 0.3158(3) 0.0268(9) Uani 1 1 d . . .
H9 H 1.0335 1.2916 0.3860 0.032 Uiso 1 1 calc R . .
C10 C 0.9963(6) 1.3407(4) 0.2512(3) 0.0271(9) Uani 1 1 d . . .
H10 H 0.9708 1.4191 0.2782 0.033 Uiso 1 1 calc R . .
C11 C 0.9945(5) 1.3043(4) 0.1487(3) 0.0207(8) Uani 1 1 d . . .
C14 C 0.9556(6) 1.3876(4) 0.0789(3) 0.0269(9) Uani 1 1 d . . .
H14A H 0.9682 1.4746 0.1199 0.040 Uiso 1 1 calc R . .
H14B H 0.8379 1.3517 0.0379 0.040 Uiso 1 1 calc R . .
H14C H 1.0353 1.3905 0.0335 0.040 Uiso 1 1 calc R . .
C12 C 1.0316(5) 1.1885(4) 0.1107(3) 0.0195(7) Uani 1 1 d . . .
H12 H 1.0295 1.1608 0.0402 0.023 Uiso 1 1 calc R . .
C13 C 1.0716(5) 1.1132(3) 0.1756(3) 0.0173(7) Uani 1 1 d . . .
H13 H 1.0970 1.0348 0.1489 0.021 Uiso 1 1 calc R . .
C15 C 1.3610(5) 1.1340(4) 0.5126(3) 0.0234(8) Uani 1 1 d . . .
H15A H 1.3372 1.0411 0.5038 0.035 Uiso 1 1 calc R . .
H15C H 1.2956 1.1696 0.5593 0.035 Uiso 1 1 calc R . .
H15B H 1.4836 1.1739 0.5411 0.035 Uiso 1 1 calc R . .
C2 C 1.3201(4) 0.9800(3) 0.3019(3) 0.0144(7) Uani 1 1 d . . .
C18 C 1.5867(5) 0.9603(4) 0.2543(3) 0.0232(8) Uani 1 1 d . . .
H18A H 1.6463 0.8914 0.2475 0.028 Uiso 1 1 calc R . .
H18B H 1.6445 1.0253 0.3198 0.028 Uiso 1 1 calc R . .
C19 C 1.5982(6) 1.0222(5) 0.1663(4) 0.0361(11) Uani 1 1 d . . .
H19A H 1.5413 0.9578 0.1015 0.054 Uiso 1 1 calc R . .
H19B H 1.7188 1.0568 0.1667 0.054 Uiso 1 1 calc R . .
H19C H 1.5418 1.0919 0.1741 0.054 Uiso 1 1 calc R . .
C16 C 1.3190(5) 0.7798(4) 0.1847(3) 0.0264(9) Uani 1 1 d . . .
H16A H 1.3651 0.7715 0.1224 0.032 Uiso 1 1 calc R . .
H16B H 1.1952 0.7729 0.1643 0.032 Uiso 1 1 calc R . .
C17 C 1.3428(7) 0.6717(4) 0.2321(5) 0.0503(16) Uani 1 1 d . . .
H17A H 1.4653 0.6794 0.2538 0.075 Uiso 1 1 calc R . .
H17B H 1.2872 0.5892 0.1817 0.075 Uiso 1 1 calc R . .
H17C H 1.2912 0.6766 0.2914 0.075 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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'
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
N4 Pt1 N1 177.65(13) . . ?
N4 Pt1 Cl1 88.99(11) . . ?
N1 Pt1 Cl1 92.65(9) . . ?
N4 Pt1 Cl2 89.67(11) . . ?
N1 Pt1 Cl2 88.74(9) . . ?
Cl1 Pt1 Cl2 178.13(3) . . ?
C2 O1 N2 105.8(2) . . ?
C3 N4 Pt1 177.3(4) . . ?
N4 C3 N5A 173.3(7) . . ?
N4 C3 N5B 155.2(18) . . ?
N5A C3 N5B 31.4(16) . . ?
C3 N5A C6A 122.7(7) . . ?
C3 N5A C4A 120.2(6) . . ?
C6A N5A C4A 117.1(6) . . ?
C3 N5A C4B 104.7(10) . . ?
C6A N5A C4B 125.7(12) . . ?
C4A N5A C4B 28.0(11) . . ?
N5A C6A C7A 110.6(7) . . ?
N5A C6A H6A1 109.5 . . ?
C7A C6A H6A1 109.5 . . ?
N5A C6A H6A2 109.5 . . ?
C7A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 108.1 . . ?
C5A C4A N5A 114.1(8) . . ?
C5A C4A H4A1 108.7 . . ?
N5A C4A H4A1 108.7 . . ?
C5A C4A H4A2 108.7 . . ?
N5A C4A H4A2 108.7 . . ?
H4A1 C4A H4A2 107.6 . . ?
C5B C4B N5A 158(3) . . ?
C5B C4B H4B1 96.9 . . ?
N5A C4B H4B1 96.9 . . ?
C5B C4B H4B2 96.9 . . ?
N5A C4B H4B2 96.9 . . ?
H4B1 C4B H4B2 103.5 . . ?
C3 N5B C6B 130(6) . . ?
C3 N5B C4C 104.7(18) . . ?
C6B N5B C4C 116(4) . . ?
N5B C6B C7B 118(5) . . ?
N5B C6B H6B1 107.8 . . ?
C7B C6B H6B1 107.8 . . ?
N5B C6B H6B2 107.8 . . ?
C7B C6B H6B2 107.8 . . ?
H6B1 C6B H6B2 107.2 . . ?
C6B C7B H7B1 109.5 . . ?
C6B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C6B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C5C C4C N5B 109(3) . . ?
C5C C4C H4C1 109.8 . . ?
N5B C4C H4C1 109.8 . . ?
C5C C4C H4C2 109.8 . . ?
N5B C4C H4C2 109.8 . . ?
H4C1 C4C H4C2 108.3 . . ?
C4C C5C H5C1 109.5 . . ?
C4C C5C H5C2 109.5 . . ?
H5C1 C5C H5C2 109.5 . . ?
C4C C5C H5C3 109.5 . . ?
H5C1 C5C H5C3 109.5 . . ?
H5C2 C5C H5C3 109.5 . . ?
C2 N1 C1 105.4(3) . . ?
C2 N1 Pt1 131.9(2) . . ?
C1 N1 Pt1 121.2(2) . . ?
C15 N2 O1 105.8(3) . . ?
C15 N2 C1 113.3(3) . . ?
O1 N2 C1 100.1(2) . . ?
C2 N3 C16 122.1(3) . . ?
C2 N3 C18 119.8(3) . . ?
C16 N3 C18 116.6(3) . . ?
N2 C1 N1 103.9(3) . . ?
N2 C1 C8 108.0(3) . . ?
N1 C1 C8 113.6(3) . . ?
N2 C1 H1 110.4 . . ?
N1 C1 H1 110.4 . . ?
C8 C1 H1 110.4 . . ?
C13 C8 C9 119.1(3) . . ?
C13 C8 C1 123.7(3) . . ?
C9 C8 C1 116.9(3) . . ?
C8 C9 C10 120.2(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 121.4(4) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 118.2(3) . . ?
C10 C11 C14 121.3(4) . . ?
C12 C11 C14 120.5(4) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C8 C13 C12 120.6(3) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15C C15 H15B 109.5 . . ?
N1 C2 N3 131.4(3) . . ?
N1 C2 O1 114.1(3) . . ?
N3 C2 O1 114.5(3) . . ?
N3 C18 C19 110.9(3) . . ?
N3 C18 H18A 109.5 . . ?
C19 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C16 C17 111.8(4) . . ?
N3 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
N3 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
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 N4 1.960(3) . yes
Pt1 N1 2.003(3) . yes
Pt1 Cl1 2.2983(9) . yes
Pt1 Cl2 2.3002(10) . yes
O1 C2 1.364(4) . yes
O1 N2 1.474(4) . yes
N4 C3 1.141(5) . yes
C3 N5A 1.335(7) . yes
C3 N5B 1.35(2) . yes
N5A C6A 1.363(10) . ?
N5A C4A 1.540(10) . ?
N5A C4B 1.655(17) . ?
C6A C7A 1.428(12) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C4A C5A 1.371(14) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C4B C5B 1.32(2) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 0.9800 . ?
N5B C6B 1.42(2) . ?
N5B C4C 1.64(2) . ?
C6B C7B 1.57(2) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C4C C5C 1.38(2) . ?
C4C H4C1 0.9900 . ?
C4C H4C2 0.9900 . ?
C5C H5C1 0.9800 . ?
C5C H5C2 0.9800 . ?
C5C H5C3 0.9800 . ?
N1 C2 1.299(4) . yes
N1 C1 1.480(4) . yes
N2 C15 1.465(5) . ?
N2 C1 1.478(5) . yes
N3 C2 1.328(5) . ?
N3 C16 1.461(5) . ?
N3 C18 1.484(5) . ?
C1 C8 1.517(5) . ?
C1 H1 1.0000 . ?
C8 C13 1.379(5) . ?
C8 C9 1.386(5) . ?
C9 C10 1.390(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(5) . ?
C11 C14 1.511(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 C13 1.394(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15B 0.9800 . ?
C18 C19 1.523(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16 C17 1.514(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
