#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:38:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178609 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/20/4072010.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_4072010
loop_
_publ_author_name
'Luzyanin, Konstantin V.'
'Pombeiro, Armando J. L.'
'Haukka, Matti'
'Kukushkin, Vadim Yu.'
_publ_section_title
;
 Coupling between 3-Iminoisoindolin-1-ones and Complexed Isonitriles as a
 Metal-Mediated Route to a Novel Type of Palladium and Platinum
 Iminocarbene Species
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5379
_journal_paper_doi               10.1021/om800517c
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C56 H42 N10 O7 Pt2, Cl, H2 O'
_chemical_formula_sum            'C56 H44 Cl N10 O8 Pt2'
_chemical_formula_weight         1410.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.9340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.9505(5)
_cell_length_b                   17.3228(5)
_cell_length_c                   15.5420(4)
_cell_measurement_reflns_used    20952
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     5401.6(2)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond v.3.1e (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39169
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    5.288
_exptl_absorpt_correction_T_max  0.7633
_exptl_absorpt_correction_T_min  0.4597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2748
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.898
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6152
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0384
_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)+(0.0365P)²+28.2516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                4622
_reflns_number_total             6152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800517c_si_001.cif
_cod_data_source_block           30
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4072010
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.493058(9) 0.062799(12) 0.645129(14) 0.04168(9) Uani 1 1 d . . .
Cl1 Cl 0.5659(2) 0.2521(2) 0.5299(3) 0.0748(10) Uani 0.50 1 d P A .
O1 O 0.36291(19) 0.2043(2) 0.6182(3) 0.0579(11) Uani 1 1 d . . .
O2 O 0.7562(2) -0.1754(3) 0.7907(3) 0.0757(14) Uani 1 1 d . . .
O3 O 0.9119(2) 0.1074(3) 0.8124(5) 0.104(2) Uani 1 1 d . . .
O4 O 0.2034(7) 0.2066(7) 0.0086(8) 0.107(4) Uani 0.50 1 d P . .
H4O H 0.2389 0.2385 0.0035 0.160 Uiso 0.50 1 d PR . .
H4P H 0.2182 0.1949 0.0713 0.160 Uiso 0.50 1 d PR . .
N1 N 0.3937(2) 0.0777(2) 0.6013(3) 0.0432(10) Uani 1 1 d . . .
N2 N 0.3896(2) -0.0486(3) 0.5464(3) 0.0531(12) Uani 1 1 d . . .
N3 N 0.4891(2) -0.1055(3) 0.5878(4) 0.0613(14) Uani 1 1 d . . .
H3N H 0.4646 -0.1420 0.5501 0.074 Uiso 1 1 calc R . .
N4 N 0.6430(2) 0.0552(3) 0.6963(3) 0.0520(12) Uani 1 1 d . . .
N5 N 0.5138(2) 0.1777(3) 0.6839(4) 0.0516(12) Uani 1 1 d . . .
C1 C 0.3487(3) 0.1383(3) 0.5911(4) 0.0474(13) Uani 1 1 d . . .
C2 C 0.2805(3) 0.1056(3) 0.5378(4) 0.0512(14) Uani 1 1 d . . .
C3 C 0.2190(3) 0.1408(4) 0.5093(5) 0.0602(16) Uani 1 1 d . . .
H3 H 0.2146 0.1936 0.5226 0.072 Uiso 1 1 calc R . .
C4 C 0.1638(3) 0.0949(4) 0.4600(6) 0.074(2) Uani 1 1 d . . .
H4 H 0.1206 0.1172 0.4382 0.089 Uiso 1 1 calc R . .
C5 C 0.1699(3) 0.0182(4) 0.4420(6) 0.079(2) Uani 1 1 d . . .
H5 H 0.1310 -0.0118 0.4102 0.095 Uiso 1 1 calc R . .
C6 C 0.2321(3) -0.0158(4) 0.4697(5) 0.073(2) Uani 1 1 d . . .
H6 H 0.2365 -0.0685 0.4562 0.088 Uiso 1 1 calc R . .
C7 C 0.2870(3) 0.0289(4) 0.5172(4) 0.0530(15) Uani 1 1 d . . .
C8 C 0.3592(3) 0.0135(3) 0.5544(4) 0.0485(13) Uani 1 1 d . . .
C9 C 0.4581(3) -0.0410(3) 0.5914(4) 0.0494(14) Uani 1 1 d . . .
C10 C 0.5577(3) -0.1220(4) 0.6384(4) 0.0585(16) Uani 1 1 d . . .
C11 C 0.5948(4) -0.1490(4) 0.5911(5) 0.0693(19) Uani 1 1 d . . .
H11 H 0.5744 -0.1555 0.5248 0.083 Uiso 1 1 calc R . .
C12 C 0.6617(4) -0.1665(5) 0.6402(5) 0.077(2) Uani 1 1 d . . .
H12 H 0.6876 -0.1827 0.6071 0.093 Uiso 1 1 calc R . .
C13 C 0.6906(3) -0.1605(4) 0.7367(5) 0.0650(18) Uani 1 1 d . . .
C14 C 0.7988(4) -0.1910(7) 0.7407(6) 0.103(3) Uani 1 1 d . . .
H14A H 0.7948 -0.1486 0.6969 0.155 Uiso 1 1 calc R . .
H14B H 0.7849 -0.2394 0.7055 0.155 Uiso 1 1 calc R . .
H14C H 0.8452 -0.1954 0.7862 0.155 Uiso 1 1 calc R . .
C15 C 0.6529(3) -0.1381(4) 0.7850(4) 0.0622(17) Uani 1 1 d . . .
H15 H 0.6724 -0.1363 0.8518 0.075 Uiso 1 1 calc R . .
C16 C 0.5871(3) -0.1186(4) 0.7365(5) 0.0639(18) Uani 1 1 d . . .
H16 H 0.5614 -0.1026 0.7699 0.077 Uiso 1 1 calc R . .
C17 C 0.5868(3) 0.0506(3) 0.6766(4) 0.0465(13) Uani 1 1 d . . .
C18 C 0.7115(3) 0.0677(4) 0.7234(4) 0.0546(15) Uani 1 1 d . . .
C19 C 0.7574(3) 0.0190(5) 0.7860(6) 0.080(2) Uani 1 1 d . . .
H19 H 0.7432 -0.0248 0.8098 0.096 Uiso 1 1 calc R . .
C20 C 0.8243(4) 0.0340(5) 0.8139(7) 0.087(3) Uani 1 1 d . . .
H20 H 0.8565 0.0006 0.8574 0.105 Uiso 1 1 calc R . .
C21 C 0.8443(3) 0.0971(4) 0.7790(6) 0.074(2) Uani 1 1 d . . .
C22 C 0.9347(6) 0.1731(7) 0.7868(12) 0.177(7) Uani 1 1 d . . .
H22A H 0.9230 0.1721 0.7188 0.266 Uiso 1 1 calc R . .
H22B H 0.9833 0.1760 0.8207 0.266 Uiso 1 1 calc R . .
H22C H 0.9143 0.2182 0.8024 0.266 Uiso 1 1 calc R . .
C23 C 0.7985(4) 0.1449(5) 0.7161(6) 0.087(2) Uani 1 1 d . . .
H23 H 0.8126 0.1883 0.6916 0.104 Uiso 1 1 calc R . .
C24 C 0.7310(3) 0.1297(4) 0.6882(6) 0.075(2) Uani 1 1 d . . .
H24 H 0.6987 0.1628 0.6445 0.089 Uiso 1 1 calc R . .
C25 C 0.5266(5) 0.2331(8) 0.6410(10) 0.056(3) Uani 0.50 1 d P . .
O26 O 0.5443(4) 0.2223(6) 0.5777(8) 0.072(3) Uani 0.50 1 d P A .
C27 C 0.5000 0.2128(5) 0.7500 0.058(3) Uani 1 2 d S . .
C28 C 0.5000 0.2980(5) 0.7500 0.057(2) Uani 1 2 d S . 1
C29 C 0.5077(13) 0.4392(13) 0.7330(19) 0.073(13) Uani 0.50 1 d P . 1
C30 C 0.5173(6) 0.3558(11) 0.7061(13) 0.068(4) Uani 0.50 1 d P . 1
C33 C 0.5141(17) 0.4435(14) 0.6947(18) 0.079(11) Uani 0.50 1 d PD . 1
C34 C 0.5253(6) 0.3827(8) 0.6446(13) 0.071(4) Uani 0.50 1 d PD A 1
C35 C 0.5177(5) 0.3116(10) 0.6747(12) 0.061(4) Uani 0.50 1 d P A 1
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'
O O 0.0106 0.0060 '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'
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
C17 Pt1 C9 101.3(2) . . yes
C17 Pt1 N1 175.3(2) . . ?
C9 Pt1 N1 78.2(2) . . yes
C17 Pt1 N5 86.9(2) . . yes
C9 Pt1 N5 170.10(19) . . ?
N1 Pt1 N5 93.14(18) . . yes
C17 Pt1 Pt1 95.32(17) . 2_656 ?
C9 Pt1 Pt1 106.98(17) . 2_656 ?
N1 Pt1 Pt1 89.24(13) . 2_656 ?
N5 Pt1 Pt1 77.38(15) . 2_656 ?
O26 Cl1 C25 18.6(7) . . ?
C13 O2 C14 116.8(5) . . ?
C22 O3 C21 117.8(8) . . ?
H4O O4 H4P 104.9 . . ?
C8 N1 C1 109.4(4) . . ?
C8 N1 Pt1 111.3(3) . . ?
C1 N1 Pt1 138.3(4) . . ?
C8 N2 C9 111.6(5) . . ?
C9 N3 C10 126.6(5) . . yes
C9 N3 H3N 116.7 . . ?
C10 N3 H3N 116.7 . . ?
C17 N4 C18 174.7(6) . . yes
C25 N5 C27 103.3(8) . . ?
C25 N5 Pt1 130.1(8) . . ?
C27 N5 Pt1 124.8(4) . . ?
O1 C1 N1 126.4(5) . . ?
O1 C1 C2 127.4(5) . . ?
N1 C1 C2 106.2(5) . . ?
C3 C2 C7 121.9(5) . . ?
C3 C2 C1 129.6(6) . . ?
C7 C2 C1 108.5(5) . . ?
C2 C3 C4 116.4(6) . . ?
C2 C3 H3 121.8 . . ?
C4 C3 H3 121.8 . . ?
C5 C4 C3 121.9(6) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 120.9(6) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 117.9(6) . . ?
C7 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
C6 C7 C2 121.0(6) . . ?
C6 C7 C8 132.8(6) . . ?
C2 C7 C8 106.1(5) . . ?
N2 C8 N1 121.8(5) . . ?
N2 C8 C7 128.7(5) . . ?
N1 C8 C7 109.6(5) . . ?
N3 C9 N2 111.7(5) . . yes
N3 C9 Pt1 131.5(4) . . ?
N2 C9 Pt1 116.8(4) . . ?
C11 C10 C16 119.0(6) . . ?
C11 C10 N3 119.8(6) . . ?
C16 C10 N3 120.9(6) . . ?
C10 C11 C12 120.2(6) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 120.0(7) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
O2 C13 C12 124.1(6) . . ?
O2 C13 C15 115.8(6) . . ?
C12 C13 C15 120.1(6) . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C13 120.0(6) . . ?
C16 C15 H15 120.0 . . ?
C13 C15 H15 120.0 . . ?
C15 C16 C10 120.4(6) . . ?
C15 C16 H16 119.8 . . ?
C10 C16 H16 119.8 . . ?
N4 C17 Pt1 169.7(5) . . yes
C24 C18 C19 120.9(6) . . ?
C24 C18 N4 118.6(6) . . ?
C19 C18 N4 120.5(6) . . ?
C18 C19 C20 119.4(8) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 119.9(8) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C23 C21 C20 120.6(7) . . ?
C23 C21 O3 124.3(8) . . ?
C20 C21 O3 115.2(7) . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 C24 119.4(8) . . ?
C21 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C18 C24 C23 119.8(7) . . ?
C18 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
O26 C25 N5 121.7(13) . . ?
O26 C25 C35 123.7(12) . . ?
N5 C25 C35 114.6(13) . . ?
O26 C25 Cl1 17.7(5) . . ?
N5 C25 Cl1 139.0(10) . . ?
C35 C25 Cl1 106.3(9) . . ?
Cl1 O26 C25 143.7(12) . . ?
N5 C27 N5 125.7(7) . 2_656 ?
N5 C27 C28 117.2(4) . . ?
N5 C27 C28 117.2(4) 2_656 . ?
N5 C27 C25 162.7(7) . 2_656 ?
N5 C27 C25 37.2(5) 2_656 2_656 ?
C28 C27 C25 80.0(5) . 2_656 ?
C30 C28 C30 84.3(17) . 2_656 ?
C30 C28 C35 38.7(8) . . ?
C30 C28 C35 122.1(14) 2_656 . ?
C30 C28 C35 122.1(14) . 2_656 ?
C30 C28 C35 38.7(8) 2_656 2_656 ?
C35 C28 C35 160.7(16) . 2_656 ?
C30 C28 C27 137.8(8) . . ?
C30 C28 C27 137.8(9) 2_656 . ?
C35 C28 C27 99.7(8) . . ?
C35 C28 C27 99.7(8) 2_656 . ?
C33 C29 C33 168(5) . 2_656 ?
C33 C29 C30 136(4) . 2_656 ?
C33 C29 C30 51.9(18) 2_656 2_656 ?
C35 C30 C34 82(2) . . ?
C35 C30 C28 73.3(18) . . ?
C34 C30 C28 154.0(19) . . ?
C35 C30 C33 142(3) . . ?
C34 C30 C33 60.8(12) . . ?
C28 C30 C33 141.8(17) . . ?
C35 C30 C30 120.2(18) . 2_656 ?
C34 C30 C30 152.5(13) . 2_656 ?
C28 C30 C30 47.8(8) . 2_656 ?
C33 C30 C30 94.2(10) . 2_656 ?
C35 C30 C29 164.2(19) . 2_656 ?
C34 C30 C29 106.1(13) . 2_656 ?
C28 C30 C29 96.5(12) . 2_656 ?
C33 C30 C29 45.7(7) . 2_656 ?
C30 C30 C29 48.6(7) 2_656 2_656 ?
C29 C33 C34 124(5) . . ?
C29 C33 C29 8(4) . 2_656 ?
C34 C33 C29 128(3) . 2_656 ?
C29 C33 C30 79(4) . . ?
C34 C33 C30 45.7(13) . . ?
C29 C33 C30 82(2) 2_656 . ?
C30 C34 C35 41.7(11) . . ?
C30 C34 C33 74(2) . . ?
C35 C34 C33 115(2) . . ?
C30 C35 C34 56.5(17) . . ?
C30 C35 C28 68(2) . . ?
C34 C35 C28 124.0(17) . . ?
C30 C35 C25 169(2) . . ?
C34 C35 C25 130.8(17) . . ?
C28 C35 C25 105.1(12) . . ?
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 C17 1.923(6) . yes
Pt1 C9 1.999(6) . yes
Pt1 N1 2.020(4) . yes
Pt1 N5 2.076(5) . yes
Pt1 Pt1 3.1485(4) 2_656 yes
Cl1 O26 1.154(10) . ?
Cl1 C25 2.246(15) . ?
O1 C1 1.215(7) . ?
O2 C13 1.365(7) . ?
O2 C14 1.462(9) . ?
O3 C22 1.366(14) . ?
O3 C21 1.372(8) . ?
O4 H4O 0.9860 . ?
O4 H4P 0.9154 . ?
N1 C8 1.376(7) . ?
N1 C1 1.407(7) . ?
N2 C8 1.299(7) . ?
N2 C9 1.385(7) . yes
N3 C9 1.322(7) . yes
N3 C10 1.417(7) . yes
N3 H3N 0.8800 . ?
N4 C17 1.149(7) . yes
N4 C18 1.403(8) . yes
N5 C25 1.264(13) . ?
N5 C27 1.329(6) . ?
C1 C2 1.496(8) . ?
C2 C3 1.381(8) . ?
C2 C7 1.386(9) . ?
C3 C4 1.391(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.370(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.473(8) . ?
C10 C11 1.379(10) . ?
C10 C16 1.395(9) . ?
C11 C12 1.387(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(9) . ?
C12 H12 0.9500 . ?
C13 C15 1.380(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.373(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 C24 1.350(10) . ?
C18 C19 1.371(9) . ?
C19 C20 1.375(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.369(12) . ?
C20 H20 0.9500 . ?
C21 C23 1.361(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.390(10) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 O26 1.210(16) . ?
C25 C35 1.50(2) . ?
C27 N5 1.329(6) 2_656 ?
C27 C28 1.477(11) . ?
C27 C25 2.034(14) 2_656 ?
C28 C30 1.35(2) . ?
C28 C30 1.35(2) 2_656 ?
C28 C35 1.394(18) . ?
C28 C35 1.395(18) 2_656 ?
C29 C33 0.67(4) . ?
C29 C33 1.3901(10) 2_656 ?
C29 C30 1.93(3) 2_656 ?
C30 C35 0.910(19) . ?
C30 C34 1.14(2) . ?
C30 C33 1.53(3) . ?
C30 C30 1.81(4) 2_656 ?
C30 C29 1.93(3) 2_656 ?
C33 C34 1.3900(10) . ?
C33 C29 1.3900(10) 2_656 ?
C34 C35 1.35(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O4 H4P O2 0.92 2.01 2.926(12) 174.7 5_656 yes
N3 H3N Cl1 0.88 2.23 3.075(6) 161.8 5_656 yes
N3 H3N O26 0.88 2.37 3.116(13) 143.1 5_656 yes
