#------------------------------------------------------------------------------
#$Date: 2019-09-20 10:30:09 +0300 (Fri, 20 Sep 2019) $
#$Revision: 218580 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/39/7233998.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_7233998
loop_
_publ_author_name
'Alexandra J. Ramadan'
'Luke A. Rochford'
'Dean S. Keeble'
'Paul Sullivan'
'Mary P. Ryan'
'Tim S. Jones'
'Sandrine Heutz'
_publ_section_title
;
 Exploring high temperature templating in non-planar phthalocyanine/copper
 iodide (111) bilayers
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              461
_journal_page_last               465
_journal_paper_doi               10.1039/C4TC02116A
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C32 H16 N8 O V'
_chemical_formula_sum            'C32 H16 N8 O V'
_chemical_formula_weight         579.47
_chemical_name_common            'Vanadium oxide phthalocyanine'
_chemical_name_systematic        'Vanadyl phthalocyanine'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_cell_angle_alpha                68.024(6)
_cell_angle_beta                 83.699(5)
_cell_angle_gamma                85.600(5)
_cell_formula_units_Z            2
_cell_length_a                   8.7236(5)
_cell_length_b                   12.0048(7)
_cell_length_c                   12.6103(8)
_cell_measurement_reflns_used    3607
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4040
_cell_measurement_theta_min      3.4990
_cell_volume                     1216.35(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -57.00  125.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -       29.0427   38.0000 -120.0000 182

#__ type_ start__ end____ width___ exp.time_
  2 omega   19.00   55.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -       29.0427  -77.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
  3 omega  -11.00   68.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -       29.0427  -99.0000  -60.0000 79

#__ type_ start__ end____ width___ exp.time_
  4 omega  -15.00   83.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -       29.0427  -99.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   23.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -       29.0427  -99.0000   30.0000 48

#__ type_ start__ end____ width___ exp.time_
  6 omega  -74.00  -27.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -       29.0427  -77.0000 -180.0000 47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0780469000
_diffrn_orient_matrix_UB_12      0.0102296000
_diffrn_orient_matrix_UB_13      -0.0224073000
_diffrn_orient_matrix_UB_21      0.0180387000
_diffrn_orient_matrix_UB_22      0.0033601000
_diffrn_orient_matrix_UB_23      0.0521902000
_diffrn_orient_matrix_UB_31      0.0168807000
_diffrn_orient_matrix_UB_32      -0.0628464000
_diffrn_orient_matrix_UB_33      0.0219456000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8441
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.654
_diffrn_reflns_theta_min         3.260
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       block
_exptl_crystal_F_000             590
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0423P)²+0.5766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1164
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3968
_reflns_number_total             5196
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-461.cif
_cod_data_source_block           vopc_long_dkred
_cod_original_cell_volume        1216.34(14)
_cod_database_code               7233998
_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.
;
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C13(H13), C14(H14), C15(H15), C16(H16),
 C22(H22), C23(H23), C24(H24), C25(H25), C31(H31), C32(H32), C33(H33), C34(H34)
;
loop_
_space_group_symop_operation_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_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
N1 N -0.0411(2) 0.22277(19) -0.21415(18) 0.0218(5) Uani 1 1 d . . . . .
O1 O 0.2875(2) 0.30529(16) -0.05257(15) 0.0245(4) Uani 1 1 d . . . . .
V1 V 0.15004(5) 0.21847(4) 0.01388(4) 0.01931(14) Uani 1 1 d . . . . .
C2 C -0.0936(3) 0.2972(2) -0.1606(2) 0.0205(6) Uani 1 1 d . . . . .
N2 N -0.0483(2) 0.29895(19) -0.05937(18) 0.0203(5) Uani 1 1 d . . . . .
C3 C -0.2167(3) 0.3891(2) -0.2010(2) 0.0214(6) Uani 1 1 d . . . . .
C4 C -0.3005(3) 0.4248(2) -0.2979(2) 0.0239(6) Uani 1 1 d . . . . .
H4 H -0.2801 0.3890 -0.3539 0.029 Uiso 1 1 calc R . . . .
C5 C -0.4149(3) 0.5148(3) -0.3086(2) 0.0288(7) Uani 1 1 d . . . . .
H5 H -0.4735 0.5413 -0.3734 0.035 Uiso 1 1 calc R . . . .
C6 C -0.4454(3) 0.5676(3) -0.2249(2) 0.0287(7) Uani 1 1 d . . . . .
H6 H -0.5249 0.6283 -0.2344 0.034 Uiso 1 1 calc R . . . .
C7 C -0.3625(3) 0.5328(2) -0.1294(2) 0.0250(6) Uani 1 1 d . . . . .
H7 H -0.3827 0.5688 -0.0736 0.030 Uiso 1 1 calc R . . . .
C8 C -0.2474(3) 0.4422(2) -0.1189(2) 0.0216(6) Uani 1 1 d . . . . .
C9 C -0.1407(3) 0.3849(2) -0.0313(2) 0.0208(6) Uani 1 1 d . . . . .
N10 N -0.1407(2) 0.41266(19) 0.06184(18) 0.0206(5) Uani 1 1 d . . . . .
C11 C -0.0471(3) 0.3573(2) 0.1441(2) 0.0200(6) Uani 1 1 d . . . . .
N11 N 0.0657(2) 0.26790(18) 0.14800(18) 0.0198(5) Uani 1 1 d . . . . .
C12 C -0.0568(3) 0.3807(2) 0.2503(2) 0.0203(6) Uani 1 1 d . . . . .
C13 C -0.1545(3) 0.4578(2) 0.2902(2) 0.0235(6) Uani 1 1 d . . . . .
H13 H -0.2276 0.5117 0.2438 0.028 Uiso 1 1 calc R . . . .
C14 C -0.1390(3) 0.4514(2) 0.4011(2) 0.0266(6) Uani 1 1 d . . . . .
H14 H -0.2037 0.5021 0.4310 0.032 Uiso 1 1 calc R . . . .
C15 C -0.0307(3) 0.3725(2) 0.4699(2) 0.0260(6) Uani 1 1 d . . . . .
H15 H -0.0246 0.3701 0.5455 0.031 Uiso 1 1 calc R . . . .
C16 C 0.0678(3) 0.2975(2) 0.4293(2) 0.0217(6) Uani 1 1 d . . . . .
H16 H 0.1425 0.2451 0.4751 0.026 Uiso 1 1 calc R . . . .
C17 C 0.0523(3) 0.3024(2) 0.3183(2) 0.0201(6) Uani 1 1 d . . . . .
C18 C 0.1259(3) 0.2316(2) 0.2531(2) 0.0206(6) Uani 1 1 d . . . . .
N19 N 0.2282(2) 0.14118(19) 0.29662(18) 0.0216(5) Uani 1 1 d . . . . .
C20 C 0.2803(3) 0.0675(2) 0.2425(2) 0.0210(6) Uani 1 1 d . . . . .
N20 N 0.2495(2) 0.07374(19) 0.13463(18) 0.0201(5) Uani 1 1 d . . . . .
C21 C 0.3802(3) -0.0376(2) 0.2942(2) 0.0210(6) Uani 1 1 d . . . . .
C22 C 0.4411(3) -0.0841(2) 0.4010(2) 0.0243(6) Uani 1 1 d . . . . .
H22 H 0.4173 -0.0475 0.4561 0.029 Uiso 1 1 calc R . . . .
C23 C 0.5382(3) -0.1864(3) 0.4232(3) 0.0290(7) Uani 1 1 d . . . . .
H23 H 0.5823 -0.2199 0.4946 0.035 Uiso 1 1 calc R . . . .
C24 C 0.5720(3) -0.2410(3) 0.3421(3) 0.0301(7) Uani 1 1 d . . . . .
H24 H 0.6400 -0.3100 0.3596 0.036 Uiso 1 1 calc R . . . .
C25 C 0.5086(3) -0.1968(2) 0.2364(2) 0.0258(6) Uani 1 1 d . . . . .
H25 H 0.5306 -0.2348 0.1823 0.031 Uiso 1 1 calc R . . . .
C26 C 0.4113(3) -0.0939(2) 0.2139(2) 0.0217(6) Uani 1 1 d . . . . .
C27 C 0.3251(3) -0.0235(2) 0.1153(2) 0.0209(6) Uani 1 1 d . . . . .
N28 N 0.3213(2) -0.05450(19) 0.02442(18) 0.0214(5) Uani 1 1 d . . . . .
C29 C 0.2329(3) 0.0040(2) -0.0605(2) 0.0206(6) Uani 1 1 d . . . . .
N29 N 0.1368(2) 0.10565(19) -0.07214(18) 0.0207(5) Uani 1 1 d . . . . .
C30 C 0.2212(3) -0.0326(2) -0.1575(2) 0.0212(6) Uani 1 1 d . . . . .
C31 C 0.2979(3) -0.1239(2) -0.1889(2) 0.0233(6) Uani 1 1 d . . . . .
H31 H 0.3705 -0.1784 -0.1425 0.028 Uiso 1 1 calc R . . . .
C32 C 0.2628(3) -0.1311(2) -0.2918(2) 0.0264(6) Uani 1 1 d . . . . .
H32 H 0.3149 -0.1906 -0.3167 0.032 Uiso 1 1 calc R . . . .
C33 C 0.1524(3) -0.0526(2) -0.3592(2) 0.0256(6) Uani 1 1 d . . . . .
H33 H 0.1301 -0.0609 -0.4279 0.031 Uiso 1 1 calc R . . . .
C34 C 0.0752(3) 0.0372(2) -0.3265(2) 0.0229(6) Uani 1 1 d . . . . .
H34 H -0.0007 0.0895 -0.3711 0.028 Uiso 1 1 calc R . . . .
C35 C 0.1134(3) 0.0473(2) -0.2258(2) 0.0209(6) Uani 1 1 d . . . . .
C36 C 0.0624(3) 0.1330(2) -0.1707(2) 0.0206(6) Uani 1 1 d . . . . .
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'
V V 0.3005 0.5294 '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
C2 N1 C36 122.3(2) . .
O1 V1 N2 107.22(9) . .
O1 V1 N11 106.45(9) . .
O1 V1 N20 105.65(9) . .
O1 V1 N29 106.14(9) . .
N11 V1 N2 85.74(8) . .
N11 V1 N20 85.59(8) . .
N11 V1 N29 147.41(9) . .
N20 V1 N2 147.12(9) . .
N20 V1 N29 85.36(8) . .
N29 V1 N2 85.09(8) . .
N1 C2 N2 127.4(2) . .
N1 C2 C3 123.4(2) . .
N2 C2 C3 109.3(2) . .
C2 N2 V1 125.39(17) . .
C2 N2 C9 107.7(2) . .
C9 N2 V1 125.54(17) . .
C4 C3 C2 132.2(3) . .
C8 C3 C2 106.6(2) . .
C8 C3 C4 121.2(2) . .
C3 C4 H4 121.4 . .
C5 C4 C3 117.2(3) . .
C5 C4 H4 121.4 . .
C4 C5 H5 119.4 . .
C4 C5 C6 121.2(3) . .
C6 C5 H5 119.4 . .
C5 C6 H6 119.2 . .
C7 C6 C5 121.6(3) . .
C7 C6 H6 119.2 . .
C6 C7 H7 121.5 . .
C6 C7 C8 117.0(3) . .
C8 C7 H7 121.5 . .
C3 C8 C7 121.8(2) . .
C3 C8 C9 106.8(2) . .
C7 C8 C9 131.5(2) . .
N2 C9 C8 109.6(2) . .
N10 C9 N2 127.7(2) . .
N10 C9 C8 122.6(2) . .
C11 N10 C9 122.7(2) . .
N10 C11 N11 128.0(2) . .
N10 C11 C12 122.4(2) . .
N11 C11 C12 109.5(2) . .
C11 N11 V1 125.87(17) . .
C18 N11 V1 125.92(17) . .
C18 N11 C11 107.6(2) . .
C13 C12 C11 131.9(2) . .
C17 C12 C11 106.6(2) . .
C17 C12 C13 121.5(2) . .
C12 C13 H13 121.6 . .
C14 C13 C12 116.7(2) . .
C14 C13 H13 121.6 . .
C13 C14 H14 119.0 . .
C13 C14 C15 122.0(3) . .
C15 C14 H14 119.0 . .
C14 C15 H15 119.4 . .
C16 C15 C14 121.1(3) . .
C16 C15 H15 119.4 . .
C15 C16 H16 121.3 . .
C15 C16 C17 117.4(2) . .
C17 C16 H16 121.3 . .
C12 C17 C18 106.6(2) . .
C16 C17 C12 121.3(2) . .
C16 C17 C18 131.9(2) . .
N11 C18 C17 109.7(2) . .
N19 C18 N11 127.7(2) . .
N19 C18 C17 122.5(2) . .
C20 N19 C18 122.2(2) . .
N19 C20 N20 128.2(2) . .
N19 C20 C21 122.3(2) . .
N20 C20 C21 109.5(2) . .
C20 N20 V1 125.38(17) . .
C27 N20 V1 125.56(17) . .
C27 N20 C20 107.9(2) . .
C22 C21 C20 131.7(2) . .
C22 C21 C26 121.5(2) . .
C26 C21 C20 106.9(2) . .
C21 C22 H22 121.4 . .
C23 C22 C21 117.2(3) . .
C23 C22 H22 121.4 . .
C22 C23 H23 119.3 . .
C22 C23 C24 121.3(3) . .
C24 C23 H23 119.3 . .
C23 C24 H24 119.1 . .
C25 C24 C23 121.8(3) . .
C25 C24 H24 119.1 . .
C24 C25 H25 121.5 . .
C24 C25 C26 117.0(3) . .
C26 C25 H25 121.5 . .
C21 C26 C27 106.3(2) . .
C25 C26 C21 121.2(2) . .
C25 C26 C27 132.4(3) . .
N20 C27 C26 109.4(2) . .
N28 C27 N20 127.6(2) . .
N28 C27 C26 123.0(2) . .
C29 N28 C27 122.7(2) . .
N28 C29 N29 127.4(2) . .
N28 C29 C30 123.4(2) . .
N29 C29 C30 109.2(2) . .
C29 N29 V1 125.05(17) . .
C36 N29 V1 125.31(17) . .
C36 N29 C29 107.6(2) . .
C31 C30 C29 131.9(2) . .
C31 C30 C35 121.4(2) . .
C35 C30 C29 106.7(2) . .
C30 C31 H31 121.5 . .
C30 C31 C32 117.0(3) . .
C32 C31 H31 121.5 . .
C31 C32 H32 119.1 . .
C31 C32 C33 121.7(3) . .
C33 C32 H32 119.1 . .
C32 C33 H33 119.5 . .
C34 C33 C32 120.9(3) . .
C34 C33 H33 119.5 . .
C33 C34 H34 121.2 . .
C33 C34 C35 117.6(3) . .
C35 C34 H34 121.2 . .
C30 C35 C36 106.7(2) . .
C34 C35 C30 121.4(2) . .
C34 C35 C36 132.0(2) . .
N1 C36 N29 127.9(2) . .
N1 C36 C35 122.4(2) . .
N29 C36 C35 109.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C2 1.336(3) .
N1 C36 1.340(3) .
O1 V1 1.5946(18) .
V1 N2 2.051(2) .
V1 N11 2.041(2) .
V1 N20 2.042(2) .
V1 N29 2.043(2) .
C2 N2 1.385(3) .
C2 C3 1.466(4) .
N2 C9 1.387(3) .
C3 C4 1.403(4) .
C3 C8 1.399(4) .
C4 H4 0.9500 .
C4 C5 1.391(4) .
C5 H5 0.9500 .
C5 C6 1.414(4) .
C6 H6 0.9500 .
C6 C7 1.384(4) .
C7 H7 0.9500 .
C7 C8 1.401(4) .
C8 C9 1.455(3) .
C9 N10 1.335(3) .
N10 C11 1.331(3) .
C11 N11 1.390(3) .
C11 C12 1.460(3) .
N11 C18 1.382(3) .
C12 C13 1.404(4) .
C12 C17 1.401(3) .
C13 H13 0.9500 .
C13 C14 1.392(4) .
C14 H14 0.9500 .
C14 C15 1.404(4) .
C15 H15 0.9500 .
C15 C16 1.393(4) .
C16 H16 0.9500 .
C16 C17 1.399(4) .
C17 C18 1.461(4) .
C18 N19 1.337(3) .
N19 C20 1.334(3) .
C20 N20 1.388(3) .
C20 C21 1.454(4) .
N20 C27 1.385(3) .
C21 C22 1.400(4) .
C21 C26 1.407(4) .
C22 H22 0.9500 .
C22 C23 1.392(4) .
C23 H23 0.9500 .
C23 C24 1.402(4) .
C24 H24 0.9500 .
C24 C25 1.397(4) .
C25 H25 0.9500 .
C25 C26 1.398(4) .
C26 C27 1.466(4) .
C27 N28 1.335(3) .
N28 C29 1.330(3) .
C29 N29 1.396(3) .
C29 C30 1.462(4) .
N29 C36 1.383(3) .
C30 C31 1.400(4) .
C30 C35 1.403(4) .
C31 H31 0.9500 .
C31 C32 1.400(4) .
C32 H32 0.9500 .
C32 C33 1.407(4) .
C33 H33 0.9500 .
C33 C34 1.395(4) .
C34 H34 0.9500 .
C34 C35 1.399(4) .
C35 C36 1.461(4) .
