#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:58:33 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272748 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061099.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_7061099
loop_
_publ_author_name
'Leitner, Zdeněk'
'Císařová, Ivana'
'Štěpnička, Petr'
_publ_section_title
;
 Coordination behaviour of a hybrid phosphinoguanidine ligand
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1060
_journal_page_last               1071
_journal_paper_doi               10.1039/D1NJ05237C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C27 H36 Cl N3 O P Pt S, Cl'
_chemical_formula_sum            'C27 H36 Cl2 N3 O P Pt S'
_chemical_formula_weight         747.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-11-01 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.1950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5803(2)
_cell_length_b                   10.3485(2)
_cell_length_c                   21.2730(4)
_cell_measurement_reflns_used    9749
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.48
_cell_volume                     2972.16(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0239
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20069
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         1.926
_exptl_absorpt_coefficient_mu    5.050
_exptl_absorpt_correction_T_max  0.36
_exptl_absorpt_correction_T_min  0.27
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         6828
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0191P)²+0.0768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0437
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5928
_reflns_number_total             6828
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05237c2.cif
_cod_data_source_block           zl35
_cod_depositor_comments
'Adding full bibliography for 7061094--7061104.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7061099
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.231
_shelx_estimated_absorpt_t_max   0.353
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Pt Pt 0.23276(2) 0.43540(2) 0.55610(2) 0.01501(3) Uani 1 1 d . . . . .
S S 0.23345(5) 0.49167(6) 0.45532(3) 0.01993(14) Uani 1 1 d . . . . .
P P 0.24897(4) 0.22453(6) 0.53806(3) 0.01414(13) Uani 1 1 d . . . . .
Cl1 Cl 0.24067(5) 0.65591(6) 0.58550(3) 0.02540(15) Uani 1 1 d . . . . .
Cl2 Cl 0.28267(5) 0.72864(6) 0.81213(3) 0.02451(14) Uani 1 1 d . . . . .
O O 0.21019(14) 0.39248(18) 0.40644(9) 0.0263(4) Uani 1 1 d . . . . .
N1 N 0.22922(15) 0.37677(19) 0.64765(10) 0.0155(4) Uani 1 1 d . . . . .
N2 N 0.16992(14) 0.53611(19) 0.71241(10) 0.0184(5) Uani 1 1 d . . . . .
H2N H 0.193264 0.605419 0.739448 0.022 Uiso 1 1 d R U . . .
N3 N 0.33348(15) 0.4854(2) 0.72739(10) 0.0213(5) Uani 1 1 d . . . . .
H3N H 0.334049 0.541603 0.761152 0.026 Uiso 1 1 d R U . . .
C1 C 0.24457(19) 0.4671(2) 0.69632(12) 0.0170(5) Uani 1 1 d . . . . .
C2 C 0.23602(16) 0.2447(2) 0.66272(12) 0.0144(5) Uani 1 1 d . . . . .
C3 C 0.24050(16) 0.1563(2) 0.61415(12) 0.0145(5) Uani 1 1 d . . . . .
C4 C 0.24314(17) 0.0225(2) 0.62733(13) 0.0178(5) Uani 1 1 d . . . . .
H4 H 0.246140 -0.037488 0.593780 0.021 Uiso 1 1 calc R U . . .
C5 C 0.24143(18) -0.0218(2) 0.68764(14) 0.0206(6) Uani 1 1 d . . . . .
H5 H 0.243423 -0.111939 0.696170 0.025 Uiso 1 1 calc R U . . .
C6 C 0.23674(18) 0.0666(2) 0.73646(13) 0.0212(6) Uani 1 1 d . . . . .
H6 H 0.235557 0.035717 0.778422 0.025 Uiso 1 1 calc R U . . .
C7 C 0.23374(18) 0.1984(2) 0.72549(12) 0.0200(6) Uani 1 1 d . . . . .
H7 H 0.230206 0.257213 0.759455 0.024 Uiso 1 1 calc R U . . .
C8 C 0.16156(17) 0.1430(2) 0.48140(12) 0.0155(5) Uani 1 1 d . . . . .
C9 C 0.06287(18) 0.1826(2) 0.47708(13) 0.0217(6) Uani 1 1 d . . . . .
H9 H 0.044132 0.253025 0.501834 0.026 Uiso 1 1 calc R U . . .
C10 C -0.00747(19) 0.1190(3) 0.43669(14) 0.0250(6) Uani 1 1 d . . . . .
H10 H -0.074935 0.144625 0.434455 0.030 Uiso 1 1 calc R U . . .
C11 C 0.01972(19) 0.0182(3) 0.39941(13) 0.0241(6) Uani 1 1 d . . . . .
H11 H -0.028931 -0.024436 0.371330 0.029 Uiso 1 1 calc R U . . .
C12 C 0.11727(19) -0.0205(3) 0.40299(13) 0.0234(6) Uani 1 1 d . . . . .
H12 H 0.135817 -0.089306 0.377177 0.028 Uiso 1 1 calc R U . . .
C13 C 0.18839(19) 0.0409(2) 0.44415(13) 0.0195(6) Uani 1 1 d . . . . .
H13 H 0.255443 0.013322 0.446962 0.023 Uiso 1 1 calc R U . . .
C14 C 0.37346(17) 0.1900(2) 0.51817(12) 0.0160(5) Uani 1 1 d . . . . .
C15 C 0.39841(19) 0.2062(2) 0.45693(13) 0.0217(6) Uani 1 1 d . . . . .
H15 H 0.349032 0.229504 0.423797 0.026 Uiso 1 1 calc R U . . .
C16 C 0.49600(19) 0.1881(3) 0.44434(14) 0.0266(6) Uani 1 1 d . . . . .
H16 H 0.513388 0.199600 0.402626 0.032 Uiso 1 1 calc R U . . .
C17 C 0.56745(19) 0.1535(3) 0.49255(15) 0.0273(7) Uani 1 1 d . . . . .
H17 H 0.633685 0.139768 0.483602 0.033 Uiso 1 1 calc R U . . .
C18 C 0.54365(19) 0.1388(3) 0.55356(14) 0.0250(6) Uani 1 1 d . . . . .
H18 H 0.593435 0.116147 0.586560 0.030 Uiso 1 1 calc R U . . .
C19 C 0.44688(17) 0.1572(2) 0.56647(13) 0.0197(6) Uani 1 1 d . . . . .
H19 H 0.430396 0.147309 0.608480 0.024 Uiso 1 1 calc R U . . .
C20 C 0.06707(18) 0.5280(3) 0.68322(14) 0.0229(6) Uani 1 1 d . . . . .
H20 H 0.066878 0.517759 0.636461 0.027 Uiso 1 1 calc R U . . .
C21 C 0.0151(2) 0.4142(3) 0.70892(15) 0.0331(7) Uani 1 1 d . . . . .
H21A H 0.045467 0.333887 0.695942 0.050 Uiso 1 1 calc R U . . .
H21B H -0.055050 0.415561 0.692347 0.050 Uiso 1 1 calc R U . . .
H21C H 0.021185 0.418933 0.755181 0.050 Uiso 1 1 calc R U . . .
C22 C 0.0170(2) 0.6550(3) 0.69679(16) 0.0357(8) Uani 1 1 d . . . . .
H22A H 0.013268 0.662993 0.742372 0.054 Uiso 1 1 calc R U . . .
H22B H -0.049946 0.656602 0.674455 0.054 Uiso 1 1 calc R U . . .
H22C H 0.055569 0.727055 0.682298 0.054 Uiso 1 1 calc R U . . .
C23 C 0.42668(19) 0.4280(3) 0.71314(15) 0.0286(7) Uani 1 1 d . . . . .
H23 H 0.412685 0.361630 0.679170 0.034 Uiso 1 1 calc R U . A 1
C24 C 0.4925(8) 0.5403(11) 0.6880(6) 0.046(2) Uani 0.549(16) 1 d . U P B 1
H24A H 0.458793 0.576120 0.648815 0.069 Uiso 0.549(16) 1 calc R U P B 1
H24B H 0.556959 0.505195 0.679815 0.069 Uiso 0.549(16) 1 calc R U P B 1
H24C H 0.502395 0.608645 0.719960 0.069 Uiso 0.549(16) 1 calc R U P B 1
C25 C 0.4825(14) 0.3657(13) 0.7701(9) 0.046(2) Uani 0.549(16) 1 d . U P B 1
H25A H 0.495509 0.430049 0.803765 0.068 Uiso 0.549(16) 1 calc R U P B 1
H25B H 0.545413 0.331357 0.758714 0.068 Uiso 0.549(16) 1 calc R U P B 1
H25C H 0.442841 0.295066 0.784963 0.068 Uiso 0.549(16) 1 calc R U P B 1
C24A C 0.4762(10) 0.4968(14) 0.6679(7) 0.046(2) Uani 0.451(16) 1 d . U P B 2
H24D H 0.433613 0.500860 0.627751 0.069 Uiso 0.451(16) 1 calc R U P B 2
H24E H 0.538056 0.452273 0.661535 0.069 Uiso 0.451(16) 1 calc R U P B 2
H24F H 0.491123 0.584606 0.683360 0.069 Uiso 0.451(16) 1 calc R U P B 2
C25A C 0.4871(18) 0.4069(17) 0.7762(11) 0.046(2) Uani 0.451(16) 1 d . U P B 2
H25D H 0.547979 0.360107 0.769825 0.068 Uiso 0.451(16) 1 calc R U P B 2
H25E H 0.448445 0.356328 0.803780 0.068 Uiso 0.451(16) 1 calc R U P B 2
H25F H 0.504156 0.490705 0.795954 0.068 Uiso 0.451(16) 1 calc R U P B 2
C31 C 0.1543(2) 0.6253(3) 0.43598(14) 0.0330(7) Uani 1 1 d . . . . .
H31A H 0.164221 0.656964 0.393710 0.049 Uiso 1 1 calc R U . . .
H31B H 0.169597 0.694405 0.466991 0.049 Uiso 1 1 calc R U . . .
H31C H 0.085160 0.598411 0.436538 0.049 Uiso 1 1 calc R U . . .
C32 C 0.3510(2) 0.5563(3) 0.44652(14) 0.0287(7) Uani 1 1 d . . . . .
H32A H 0.400385 0.486849 0.450155 0.043 Uiso 1 1 calc R U . . .
H32B H 0.368418 0.620804 0.479597 0.043 Uiso 1 1 calc R U . . .
H32C H 0.349824 0.597269 0.404907 0.043 Uiso 1 1 calc R U . . .
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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 '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
N1 Pt S 177.66(6) . . ?
N1 Pt P 83.48(6) . . ?
S Pt P 94.57(2) . . ?
N1 Pt Cl1 92.26(6) . . ?
S Pt Cl1 89.85(2) . . ?
P Pt Cl1 170.64(2) . . ?
O S C32 108.55(13) . . ?
O S C31 107.56(13) . . ?
C32 S C31 102.33(14) . . ?
O S Pt 118.43(8) . . ?
C32 S Pt 107.49(10) . . ?
C31 S Pt 111.26(10) . . ?
C3 P C8 108.60(11) . . ?
C3 P C14 106.62(11) . . ?
C8 P C14 108.22(11) . . ?
C3 P Pt 102.37(8) . . ?
C8 P Pt 120.11(8) . . ?
C14 P Pt 110.06(8) . . ?
C1 N1 C2 118.8(2) . . ?
C1 N1 Pt 119.43(16) . . ?
C2 N1 Pt 119.88(16) . . ?
C1 N2 C20 125.7(2) . . ?
C1 N2 H2N 110.5 . . ?
C20 N2 H2N 122.6 . . ?
C1 N3 C23 127.0(2) . . ?
C1 N3 H3N 114.1 . . ?
C23 N3 H3N 118.9 . . ?
N2 C1 N3 118.6(2) . . ?
N2 C1 N1 120.0(2) . . ?
N3 C1 N1 121.4(2) . . ?
C3 C2 N1 118.6(2) . . ?
C3 C2 C7 119.0(2) . . ?
N1 C2 C7 122.3(2) . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 P 115.36(18) . . ?
C4 C3 P 124.50(19) . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.2(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 C5 121.7(2) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C2 119.1(2) . . ?
C6 C7 H7 120.4 . . ?
C2 C7 H7 120.4 . . ?
C13 C8 C9 119.6(2) . . ?
C13 C8 P 122.72(18) . . ?
C9 C8 P 117.65(19) . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.0(2) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C15 C14 C19 119.5(2) . . ?
C15 C14 P 121.3(2) . . ?
C19 C14 P 118.97(19) . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.7(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C14 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
N2 C20 C21 110.6(2) . . ?
N2 C20 C22 107.1(2) . . ?
C21 C20 C22 111.7(2) . . ?
N2 C20 H20 109.1 . . ?
C21 C20 H20 109.1 . . ?
C22 C20 H20 109.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24A C23 N3 114.9(6) . . ?
N3 C23 C25 112.3(8) . . ?
C24A C23 C25A 114.9(11) . . ?
N3 C23 C25A 105.9(9) . . ?
N3 C23 C24 107.7(4) . . ?
C25 C23 C24 109.3(7) . . ?
N3 C23 H23 109.2 . . ?
C25 C23 H23 109.2 . . ?
C24 C23 H23 109.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24A H24D 109.5 . . ?
C23 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23 C25A H25D 109.5 . . ?
C23 C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C23 C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
S C31 H31A 109.5 . . ?
S C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
S C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
S C32 H32A 109.5 . . ?
S C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
S C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
Pt N1 2.045(2) . ?
Pt S 2.2225(7) . ?
Pt P 2.2307(6) . ?
Pt Cl1 2.3655(6) . ?
S O 1.4709(19) . ?
S C32 1.760(3) . ?
S C31 1.773(3) . ?
P C3 1.781(2) . ?
P C8 1.807(3) . ?
P C14 1.822(2) . ?
N1 C1 1.394(3) . ?
N1 C2 1.405(3) . ?
N2 C1 1.315(3) . ?
N2 C20 1.468(3) . ?
N2 H2N 0.9520 . ?
N3 C1 1.326(3) . ?
N3 C23 1.460(3) . ?
N3 H3N 0.9235 . ?
C2 C3 1.386(3) . ?
C2 C7 1.422(3) . ?
C3 C4 1.413(3) . ?
C4 C5 1.365(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.392(3) . ?
C8 C9 1.395(3) . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.391(3) . ?
C14 C19 1.394(3) . ?
C15 C16 1.393(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.506(4) . ?
C20 C22 1.521(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24A 1.423(13) . ?
C23 C25 1.503(18) . ?
C23 C25A 1.51(2) . ?
C23 C24 1.594(11) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
