#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/43/4304330.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_4304330
loop_
_publ_author_name
'Nail M. Shavaleev'
'E. Stephen Davies'
'Harry Adams'
'Jonathan Best'
'Julia A. Weinstein'
_publ_section_title
;
Platinum(II) Diimine Complexes with Catecholate Ligands Bearing Imide
Electron-Acceptor Groups: Synthesis, Crystal Structures,
(Spectro)Electrochemical and EPR studies, and Electronic Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1532
_journal_page_last               1547
_journal_paper_doi               10.1021/ic701821d
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C38 H38 N4 O4.5 Pt'
_chemical_formula_weight         817.81
_chemical_name_common            Pt(4,4'-di-tBu-2,2'-bipyridine)(cat-nap)
_chemical_name_systematic
Pt(4,4'-di-tert-butyl-2,2'-bipyridine)(1,2-catecholate-4-naphthalimide)
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.836(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.9691(12)
_cell_length_b                   17.3615(8)
_cell_length_c                   15.6346(7)
_cell_measurement_reflns_used    7997
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.15
_cell_measurement_theta_min      2.20
_cell_volume                     6588.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            77538
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.35
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.309
_exptl_absorpt_correction_T_max  0.8816
_exptl_absorpt_correction_T_min  0.2418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.486
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         11599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0278
_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)+(0.0228P)²+13.8707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0593
_reflns_number_gt                8609
_reflns_number_total             11599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701821d_818.cif
_cod_data_source_block           ch1jw22
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        C38H38N4O4.50Pt
_cod_database_code               4304330
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 0.032170(4) 0.466083(6) 0.364801(6) 0.01464(3) Uani 1 1 d . . .
N1 N -0.01472(9) 0.55415(12) 0.36977(14) 0.0162(4) Uani 1 1 d . . .
N2 N -0.02734(8) 0.41099(13) 0.39369(14) 0.0171(4) Uani 1 1 d . . .
N3 N 0.26627(8) 0.49721(13) 0.30567(15) 0.0183(4) Uani 1 1 d . . .
O1 O 0.07954(7) 0.37652(10) 0.35720(12) 0.0187(4) Uani 1 1 d . . .
O2 O 0.09024(7) 0.52922(10) 0.34283(12) 0.0186(4) Uani 1 1 d . . .
O3 O 0.31935(8) 0.46606(13) 0.45136(14) 0.0338(5) Uani 1 1 d . . .
O4 O 0.21442(8) 0.53027(12) 0.15951(13) 0.0264(4) Uani 1 1 d . . .
C1 C -0.00379(11) 0.62739(16) 0.35497(18) 0.0200(5) Uani 1 1 d . . .
H1 H 0.0287 0.6384 0.3424 0.024 Uiso 1 1 calc R . .
C2 C -0.03811(11) 0.68720(16) 0.35735(18) 0.0206(5) Uani 1 1 d . . .
H2 H -0.0297 0.7382 0.3447 0.025 Uiso 1 1 calc R . .
C3 C -0.08535(10) 0.67321(15) 0.37834(17) 0.0185(5) Uani 1 1 d . . .
C4 C -0.09603(10) 0.59669(15) 0.39377(16) 0.0170(5) Uani 1 1 d . . .
H4 H -0.1275 0.5846 0.4087 0.020 Uiso 1 1 calc R . .
C5 C -0.06119(10) 0.53808(15) 0.38754(16) 0.0164(5) Uani 1 1 d . . .
C6 C -0.06839(10) 0.45581(15) 0.40074(16) 0.0162(5) Uani 1 1 d . . .
C7 C -0.11195(10) 0.42439(15) 0.42050(17) 0.0172(5) Uani 1 1 d . . .
H7 H -0.1400 0.4573 0.4253 0.021 Uiso 1 1 calc R . .
C8 C -0.11524(10) 0.34585(16) 0.43334(17) 0.0198(5) Uani 1 1 d . . .
C9 C -0.07157(11) 0.30185(16) 0.42819(19) 0.0235(6) Uani 1 1 d . . .
H9 H -0.0713 0.2478 0.4382 0.028 Uiso 1 1 calc R . .
C10 C -0.02910(11) 0.33503(16) 0.40902(18) 0.0226(6) Uani 1 1 d . . .
H10 H 0.0001 0.3033 0.4065 0.027 Uiso 1 1 calc R . .
C11 C 0.13087(10) 0.48353(14) 0.33725(17) 0.0165(5) Uani 1 1 d . . .
C12 C 0.12513(10) 0.40305(16) 0.34290(17) 0.0176(5) Uani 1 1 d . . .
C13 C 0.16567(11) 0.35508(16) 0.33492(19) 0.0225(6) Uani 1 1 d . . .
H13 H 0.1619 0.3009 0.3384 0.027 Uiso 1 1 calc R . .
C14 C 0.21222(11) 0.38539(16) 0.32180(19) 0.0221(5) Uani 1 1 d . . .
H14 H 0.2397 0.3521 0.3157 0.026 Uiso 1 1 calc R . .
C15 C 0.21775(10) 0.46431(16) 0.31786(17) 0.0182(5) Uani 1 1 d . . .
C16 C 0.17741(10) 0.51400(15) 0.32540(17) 0.0164(5) Uani 1 1 d . . .
H16 H 0.1817 0.5682 0.3225 0.020 Uiso 1 1 calc R . .
C17 C 0.31599(11) 0.49647(17) 0.37995(19) 0.0225(5) Uani 1 1 d . . .
C18 C 0.36394(11) 0.53445(16) 0.3663(2) 0.0233(5) Uani 1 1 d . . .
C19 C 0.35786(11) 0.57165(15) 0.28344(19) 0.0219(6) Uani 1 1 d . . .
C20 C 0.30696(11) 0.56993(15) 0.20989(18) 0.0194(5) Uani 1 1 d . . .
C21 C 0.25904(10) 0.53172(16) 0.22068(18) 0.0195(5) Uani 1 1 d . . .
C22 C 0.41408(12) 0.53511(18) 0.4359(2) 0.0322(7) Uani 1 1 d . . .
H22 H 0.4187 0.5088 0.4914 0.039 Uiso 1 1 calc R . .
C23 C 0.45902(12) 0.5747(2) 0.4256(3) 0.0387(8) Uani 1 1 d . . .
H23 H 0.4935 0.5753 0.4748 0.046 Uiso 1 1 calc R . .
C24 C 0.45377(12) 0.61172(19) 0.3467(2) 0.0359(7) Uani 1 1 d . . .
H24 H 0.4844 0.6384 0.3413 0.043 Uiso 1 1 calc R . .
C25 C 0.40344(12) 0.61108(17) 0.2730(2) 0.0282(6) Uani 1 1 d . . .
C26 C 0.39540(13) 0.64732(17) 0.1875(2) 0.0319(7) Uani 1 1 d . . .
H26 H 0.4249 0.6749 0.1794 0.038 Uiso 1 1 calc R . .
C27 C 0.34627(13) 0.64303(17) 0.1173(2) 0.0302(7) Uani 1 1 d . . .
H27 H 0.3421 0.6668 0.0604 0.036 Uiso 1 1 calc R . .
C28 C 0.30154(12) 0.60386(16) 0.12776(19) 0.0248(6) Uani 1 1 d . . .
H28 H 0.2675 0.6008 0.0779 0.030 Uiso 1 1 calc R . .
C29 C -0.12282(11) 0.73949(16) 0.38239(19) 0.0219(5) Uani 1 1 d . . .
C30 C -0.14867(15) 0.7731(2) 0.2858(2) 0.0457(9) Uani 1 1 d . . .
H30A H -0.1194 0.7892 0.2637 0.069 Uiso 1 1 calc R . .
H30B H -0.1714 0.8178 0.2874 0.069 Uiso 1 1 calc R . .
H30C H -0.1717 0.7340 0.2447 0.069 Uiso 1 1 calc R . .
C31 C -0.08894(13) 0.80192(19) 0.4470(3) 0.0416(9) Uani 1 1 d . . .
H31A H -0.0731 0.7811 0.5091 0.062 Uiso 1 1 calc R . .
H31B H -0.1128 0.8458 0.4467 0.062 Uiso 1 1 calc R . .
H31C H -0.0592 0.8189 0.4265 0.062 Uiso 1 1 calc R . .
C32 C -0.16883(12) 0.71363(17) 0.4154(2) 0.0291(6) Uani 1 1 d . . .
H32A H -0.1912 0.6741 0.3739 0.044 Uiso 1 1 calc R . .
H32B H -0.1921 0.7579 0.4161 0.044 Uiso 1 1 calc R . .
H32C H -0.1527 0.6923 0.4773 0.044 Uiso 1 1 calc R . .
C33 C -0.16237(11) 0.30808(16) 0.45548(19) 0.0238(6) Uani 1 1 d . . .
C34 C -0.21094(12) 0.36266(18) 0.4391(2) 0.0353(7) Uani 1 1 d . . .
H34A H -0.1990 0.4077 0.4791 0.053 Uiso 1 1 calc R . .
H34B H -0.2405 0.3360 0.4525 0.053 Uiso 1 1 calc R . .
H34C H -0.2246 0.3794 0.3750 0.053 Uiso 1 1 calc R . .
C35 C -0.14063(13) 0.2850(2) 0.5563(2) 0.0345(7) Uani 1 1 d . . .
H35A H -0.1097 0.2492 0.5678 0.052 Uiso 1 1 calc R . .
H35B H -0.1701 0.2598 0.5715 0.052 Uiso 1 1 calc R . .
H35C H -0.1282 0.3310 0.5944 0.052 Uiso 1 1 calc R . .
C36 C -0.18275(14) 0.23654(19) 0.3951(2) 0.0360(7) Uani 1 1 d . . .
H36A H -0.1947 0.2515 0.3305 0.054 Uiso 1 1 calc R . .
H36B H -0.2138 0.2136 0.4077 0.054 Uiso 1 1 calc R . .
H36C H -0.1528 0.1989 0.4086 0.054 Uiso 1 1 calc R . .
C1S C 0.3919(3) 0.5710(3) 0.6540(4) 0.091(2) Uani 1 1 d . . .
H1S1 H 0.3624 0.6092 0.6317 0.136 Uiso 1 1 calc R . .
H1S2 H 0.3979 0.5585 0.7180 0.136 Uiso 1 1 calc R . .
H1S3 H 0.3815 0.5243 0.6167 0.136 Uiso 1 1 calc R . .
C2S C 0.4422(2) 0.6023(3) 0.6476(4) 0.0760(15) Uani 1 1 d . . .
N1S N 0.4805(2) 0.6275(3) 0.6374(3) 0.1085(19) Uani 1 1 d . . .
O1W O 0.0000 0.27108(16) 0.2500 0.0255(6) Uani 1 2 d S . .
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'
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
N1 Pt1 O2 95.51(8) . . ?
N1 Pt1 N2 79.90(9) . . ?
O2 Pt1 N2 174.60(8) . . ?
N1 Pt1 O1 178.94(8) . . ?
O2 Pt1 O1 84.19(7) . . ?
N2 Pt1 O1 100.45(8) . . ?
C1 N1 C5 119.2(2) . . ?
C1 N1 Pt1 123.82(16) . . ?
C5 N1 Pt1 117.00(18) . . ?
C10 N2 C6 118.1(2) . . ?
C10 N2 Pt1 125.97(17) . . ?
C6 N2 Pt1 115.89(17) . . ?
C17 N3 C21 124.2(2) . . ?
C17 N3 C15 118.3(2) . . ?
C21 N3 C15 117.3(2) . . ?
C12 O1 Pt1 109.52(15) . . ?
C11 O2 Pt1 110.23(15) . . ?
N1 C1 C2 122.1(2) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 120.3(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 116.8(2) . . ?
C4 C3 C29 122.9(2) . . ?
C2 C3 C29 120.3(2) . . ?
C5 C4 C3 120.7(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
N1 C5 C4 120.8(2) . . ?
N1 C5 C6 113.3(2) . . ?
C4 C5 C6 125.9(2) . . ?
N2 C6 C7 121.3(2) . . ?
N2 C6 C5 113.9(2) . . ?
C7 C6 C5 124.8(2) . . ?
C8 C7 C6 121.1(2) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 116.0(2) . . ?
C7 C8 C33 123.3(2) . . ?
C9 C8 C33 120.7(2) . . ?
C10 C9 C8 121.2(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
N2 C10 C9 122.2(2) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
O2 C11 C16 121.5(2) . . ?
O2 C11 C12 118.4(2) . . ?
C16 C11 C12 120.1(2) . . ?
O1 C12 C13 123.1(2) . . ?
O1 C12 C11 117.6(2) . . ?
C13 C12 C11 119.4(2) . . ?
C12 C13 C14 120.8(2) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 119.3(2) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 121.1(2) . . ?
C14 C15 N3 120.2(2) . . ?
C16 C15 N3 118.7(2) . . ?
C11 C16 C15 119.4(2) . . ?
C11 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
O3 C17 N3 120.9(2) . . ?
O3 C17 C18 122.4(3) . . ?
N3 C17 C18 116.7(2) . . ?
C22 C18 C19 119.5(3) . . ?
C22 C18 C17 119.9(3) . . ?
C19 C18 C17 120.6(2) . . ?
C18 C19 C20 120.5(2) . . ?
C18 C19 C25 120.0(3) . . ?
C20 C19 C25 119.5(3) . . ?
C28 C20 C19 120.5(2) . . ?
C28 C20 C21 119.4(2) . . ?
C19 C20 C21 120.1(2) . . ?
O4 C21 N3 120.3(2) . . ?
O4 C21 C20 121.9(2) . . ?
N3 C21 C20 117.7(2) . . ?
C18 C22 C23 120.4(3) . . ?
C18 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 121.0(3) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.5(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 123.4(3) . . ?
C24 C25 C19 118.6(3) . . ?
C26 C25 C19 118.0(3) . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 120.7(3) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C20 C28 C27 120.2(3) . . ?
C20 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C3 C29 C32 112.3(2) . . ?
C3 C29 C31 109.7(2) . . ?
C32 C29 C31 108.7(2) . . ?
C3 C29 C30 108.0(2) . . ?
C32 C29 C30 108.9(2) . . ?
C31 C29 C30 109.1(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C35 108.5(2) . . ?
C34 C33 C8 112.1(2) . . ?
C35 C33 C8 108.3(2) . . ?
C34 C33 C36 108.4(3) . . ?
C35 C33 C36 110.0(3) . . ?
C8 C33 C36 109.6(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
N1S C2S C1S 176.1(6) . . ?
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 N1 1.973(2) . ?
Pt1 O2 1.9904(17) . ?
Pt1 N2 2.001(2) . ?
Pt1 O1 2.0122(17) . ?
N1 C1 1.341(3) . ?
N1 C5 1.360(3) . ?
N2 C10 1.344(3) . ?
N2 C6 1.356(3) . ?
N3 C17 1.396(3) . ?
N3 C21 1.408(3) . ?
N3 C15 1.456(3) . ?
O1 C12 1.361(3) . ?
O2 C11 1.347(3) . ?
O3 C17 1.210(3) . ?
O4 C21 1.212(3) . ?
C1 C2 1.378(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.399(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(4) . ?
C3 C29 1.523(4) . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.465(4) . ?
C6 C7 1.386(3) . ?
C7 C8 1.385(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(4) . ?
C8 C33 1.533(3) . ?
C9 C10 1.369(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.391(3) . ?
C11 C12 1.411(4) . ?
C12 C13 1.382(3) . ?
C13 C14 1.399(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.490(4) . ?
C18 C22 1.368(4) . ?
C18 C19 1.406(4) . ?
C19 C20 1.410(4) . ?
C19 C25 1.426(4) . ?
C20 C28 1.374(4) . ?
C20 C21 1.472(3) . ?
C22 C23 1.412(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.354(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.402(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.425(4) . ?
C26 C27 1.357(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.405(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C32 1.527(4) . ?
C29 C31 1.528(4) . ?
C29 C30 1.533(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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 . ?
C33 C34 1.525(4) . ?
C33 C35 1.527(4) . ?
C33 C36 1.536(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C1S C2S 1.450(7) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S N1S 1.149(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660770
