#------------------------------------------------------------------------------
#$Date: 2022-06-30 10:16:36 +0300 (Thu, 30 Jun 2022) $
#$Revision: 276426 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/55/8105571.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_8105571
loop_
_publ_author_name
'Yuan, Juan'
'Cheng, Di'
_publ_section_title
;
 Crystal structure of
 (E)-3′,6′-bis(ethylamino)-2′,7′-dimethyl-2-((pyridin-2-ylmethylene)amino)spiro[isoindoline-1,9′-xanthen]-3-one,
 C32H31N5O2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              149
_journal_page_last               151
_journal_paper_doi               10.1515/ncrs-2018-0239
_journal_volume                  234
_journal_year                    2018
_chemical_formula_moiety         'C32 H31 N5 O2'
_chemical_formula_sum            'C32 H31 N5 O2'
_chemical_formula_weight         517.62
_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
_cell_angle_alpha                90.693(4)
_cell_angle_beta                 109.858(4)
_cell_angle_gamma                95.382(4)
_cell_formula_units_Z            2
_cell_length_a                   9.9226(4)
_cell_length_b                   11.1446(7)
_cell_length_c                   12.6719(6)
_cell_measurement_reflns_used    5142
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      76.6430
_cell_measurement_theta_min      4.0040
_cell_volume                     1310.72(12)
_computing_cell_refinement       'CrysAlisPro [10]'
_computing_data_collection       'CrysAlisPro [10]'
_computing_data_reduction        'CrysAlisPro [10]'
_computing_molecular_graphics    'Olex2 [1]'
_computing_publication_material  'Olex2 [1]'
_computing_structure_refinement  'ShelXL-2015 [11]'
_computing_structure_solution    'ShelXS-2008 [2]'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -58.00  27.00   1.00    1.00    --  -40.81  57.00 -30.00   85
  2  ω    -31.00  -2.00   1.00    1.00    --  -40.81 125.00   0.00   29
  3  ω   -115.00 -20.00   1.00    1.00    --  -40.81 -38.00  60.00   95
  4  ω      5.00  37.00   1.00    1.00    --   40.81 -99.00  30.00   32
  5  ω     40.00  96.00   1.00    1.00    --   40.81-125.00 120.00   56
  6  ω     39.00 109.00   1.00    3.00    --  112.00-125.00  60.00   70
  7  ω     73.00 100.00   1.00    3.00    --  112.00 -95.00  30.00   27
  8  ω     43.00 138.00   1.00    3.00    --  112.00 -45.00  90.00   95
  9  ω     59.00 163.00   1.00    3.00    --  112.00  15.00 -30.00  104
 10  ω    109.00 178.00   1.00    3.00    --  112.00  45.00-180.00   69
 11  ω     56.00  83.00   1.00    3.00    --  112.00 -95.00-180.00   27
 12  ω     41.00 114.00   1.00    3.00    --  112.00 -61.00-120.00   73
 13  ω     57.00 119.00   1.00    3.00    --  112.00-125.00 -90.00   62
 14  ω     37.00 118.00   1.00    3.00    --  112.00 -30.00   0.00   81
 15  ω     41.00 107.00   1.00    3.00    --  112.00 -95.00  90.00   66
 16  ω     30.00  58.00   1.00    3.00    --  112.00 -95.00   0.00   28
 17  ω     36.00  72.00   1.00    3.00    --  112.00 -30.00-180.00   36
 18  ω   -114.00 -87.00   1.00    1.00    --  -40.81-150.00  64.00   27
 19  ω   -113.00 -13.00   1.00    1.00    --  -40.81 -57.00-180.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0262482000
_diffrn_orient_matrix_UB_12      -0.1377957000
_diffrn_orient_matrix_UB_13      0.0060349000
_diffrn_orient_matrix_UB_21      0.0724521000
_diffrn_orient_matrix_UB_22      0.0116812000
_diffrn_orient_matrix_UB_23      0.1286719000
_diffrn_orient_matrix_UB_31      -0.1470008000
_diffrn_orient_matrix_UB_32      0.0140243000
_diffrn_orient_matrix_UB_33      0.0123221000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8793
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.752
_diffrn_reflns_theta_min         3.713
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0497
_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)+(0.0804P)²+0.3458P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1419
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4778
_reflns_number_total             5295
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2018-0239_suppl.cif
_cod_data_source_block           1
_cod_database_code               8105571
_chemical_oxdiff_formula         CHONCl
_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 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
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
O2 O 0.62952(11) 0.42340(9) 0.52425(8) 0.0301(2) Uani 1 1 d . . . . .
O1 O 0.64105(13) 0.19506(11) 0.99411(9) 0.0408(3) Uani 1 1 d . . . . .
N3 N 0.66350(12) 0.26114(10) 0.82731(9) 0.0257(2) Uani 1 1 d . . . . .
N2 N 0.78010(12) 0.19989(11) 0.84103(10) 0.0280(3) Uani 1 1 d . . . . .
N4 N 0.30616(14) 0.09943(13) 0.30566(11) 0.0367(3) Uani 1 1 d . . . . .
H4 H 0.2468 0.0372 0.3031 0.044 Uiso 1 1 calc R . . . .
N5 N 1.00517(15) 0.72836(13) 0.71075(12) 0.0399(3) Uani 1 1 d . . . . .
H5 H 1.0648 0.7613 0.7728 0.048 Uiso 1 1 calc R . . . .
N1 N 1.03909(15) 0.16870(14) 0.71182(12) 0.0423(3) Uani 1 1 d . . . . .
C26 C 0.53032(13) 0.27276(12) 0.62230(11) 0.0241(3) Uani 1 1 d . . . . .
C20 C 0.71318(14) 0.47944(12) 0.62597(11) 0.0257(3) Uani 1 1 d . . . . .
C15 C 0.70087(14) 0.44633(12) 0.72746(11) 0.0251(3) Uani 1 1 d . . . . .
C13 C 0.47804(14) 0.38260(12) 0.77614(11) 0.0255(3) Uani 1 1 d . . . . .
C25 C 0.44520(14) 0.16212(12) 0.60991(11) 0.0264(3) Uani 1 1 d . . . . .
H25 H 0.4372 0.1275 0.6742 0.032 Uiso 1 1 calc R . . . .
C21 C 0.54415(14) 0.31894(12) 0.52489(11) 0.0248(3) Uani 1 1 d . . . . .
C14 C 0.59497(14) 0.34197(12) 0.73478(11) 0.0241(3) Uani 1 1 d . . . . .
C22 C 0.47296(15) 0.26201(13) 0.41981(11) 0.0278(3) Uani 1 1 d . . . . .
H22 H 0.4846 0.2958 0.3563 0.033 Uiso 1 1 calc R . . . .
C23 C 0.38425(14) 0.15456(13) 0.40892(12) 0.0279(3) Uani 1 1 d . . . . .
C19 C 0.81302(15) 0.57225(13) 0.61875(12) 0.0290(3) Uani 1 1 d . . . . .
H19 H 0.8182 0.5919 0.5490 0.035 Uiso 1 1 calc R . . . .
C24 C 0.37278(14) 0.10188(13) 0.50770(12) 0.0277(3) Uani 1 1 d . . . . .
C16 C 0.79453(15) 0.51148(13) 0.82389(11) 0.0286(3) Uani 1 1 d . . . . .
H16 H 0.7879 0.4916 0.8932 0.034 Uiso 1 1 calc R . . . .
C7 C 0.60180(15) 0.25416(13) 0.91108(11) 0.0289(3) Uani 1 1 d . . . . .
C17 C 0.89611(15) 0.60368(13) 0.82101(12) 0.0307(3) Uani 1 1 d . . . . .
C18 C 0.90547(15) 0.63610(13) 0.71564(12) 0.0299(3) Uani 1 1 d . . . . .
C5 C 0.97640(15) 0.14832(13) 0.78891(12) 0.0307(3) Uani 1 1 d . . . . .
C8 C 0.48382(15) 0.33203(13) 0.87663(11) 0.0285(3) Uani 1 1 d . . . . .
C6 C 0.84644(15) 0.21117(13) 0.77075(11) 0.0286(3) Uani 1 1 d . . . . .
H6 H 0.8134 0.2583 0.7089 0.034 Uiso 1 1 calc R . . . .
C12 C 0.37338(16) 0.45832(14) 0.72485(12) 0.0312(3) Uani 1 1 d . . . . .
H12 H 0.3688 0.4927 0.6574 0.037 Uiso 1 1 calc R . . . .
C4 C 1.02854(17) 0.07489(15) 0.87850(13) 0.0365(3) Uani 1 1 d . . . . .
H4A H 0.9813 0.0628 0.9301 0.044 Uiso 1 1 calc R . . . .
C27 C 0.28226(16) -0.01633(14) 0.49949(13) 0.0336(3) Uani 1 1 d . . . . .
H27A H 0.2895 -0.0405 0.5735 0.050 Uiso 1 1 calc GR . . . .
H27B H 0.3159 -0.0767 0.4628 0.050 Uiso 1 1 calc GR . . . .
H27C H 0.1836 -0.0072 0.4569 0.050 Uiso 1 1 calc GR . . . .
C29 C 0.31836(17) 0.14032(14) 0.20117(12) 0.0350(3) Uani 1 1 d . . . . .
H29A H 0.3209 0.2275 0.2017 0.042 Uiso 1 1 calc R . . . .
H29B H 0.2332 0.1076 0.1398 0.042 Uiso 1 1 calc R . . . .
C11 C 0.27577(18) 0.48093(16) 0.77781(14) 0.0399(4) Uani 1 1 d . . . . .
H11 H 0.2046 0.5311 0.7449 0.048 Uiso 1 1 calc R . . . .
C3 C 1.15248(18) 0.01975(16) 0.88987(15) 0.0425(4) Uani 1 1 d . . . . .
H3 H 1.1895 -0.0304 0.9487 0.051 Uiso 1 1 calc R . . . .
C9 C 0.38677(18) 0.35506(16) 0.93018(13) 0.0388(4) Uani 1 1 d . . . . .
H9 H 0.3921 0.3212 0.9980 0.047 Uiso 1 1 calc R . . . .
C28 C 0.99480(18) 0.67037(16) 0.92720(14) 0.0409(4) Uani 1 1 d . . . . .
H28A H 0.9757 0.7533 0.9257 0.061 Uiso 1 1 calc GR . . . .
H28B H 1.0931 0.6659 0.9328 0.061 Uiso 1 1 calc GR . . . .
H28C H 0.9785 0.6344 0.9908 0.061 Uiso 1 1 calc GR . . . .
C10 C 0.28229(19) 0.42992(17) 0.87916(15) 0.0431(4) Uani 1 1 d . . . . .
H10 H 0.2156 0.4465 0.9127 0.052 Uiso 1 1 calc R . . . .
C31 C 1.01471(18) 0.77284(14) 0.60603(15) 0.0406(4) Uani 1 1 d . . . . .
H31A H 1.0584 0.8557 0.6191 0.049 Uiso 1 1 calc R . . . .
H31B H 0.9181 0.7726 0.5520 0.049 Uiso 1 1 calc R . . . .
C30 C 0.4508(2) 0.10433(16) 0.17964(14) 0.0425(4) Uani 1 1 d . . . . .
H30A H 0.4540 0.1365 0.1105 0.064 Uiso 1 1 calc GR . . . .
H30B H 0.4465 0.0180 0.1746 0.064 Uiso 1 1 calc GR . . . .
H30C H 0.5358 0.1358 0.2403 0.064 Uiso 1 1 calc GR . . . .
C2 C 1.21884(18) 0.04142(19) 0.81171(17) 0.0498(4) Uani 1 1 d . . . . .
H2 H 1.3024 0.0068 0.8169 0.060 Uiso 1 1 calc R . . . .
C32 C 1.1013(2) 0.69960(18) 0.55593(16) 0.0485(4) Uani 1 1 d . . . . .
H32A H 1.0965 0.7294 0.4841 0.073 Uiso 1 1 calc GR . . . .
H32B H 1.0623 0.6164 0.5468 0.073 Uiso 1 1 calc GR . . . .
H32C H 1.1998 0.7066 0.6052 0.073 Uiso 1 1 calc GR . . . .
C1 C 1.1587(2) 0.1158(2) 0.72517(17) 0.0531(5) Uani 1 1 d . . . . .
H1 H 1.2046 0.1299 0.6729 0.064 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C21 O2 C20 118.11(10) . .
N2 N3 C14 128.08(11) . .
N2 N3 C7 117.45(11) . .
C7 N3 C14 114.40(11) . .
C6 N2 N3 119.45(12) . .
C23 N4 H4 118.2 . .
C23 N4 C29 123.65(13) . .
C29 N4 H4 118.2 . .
C18 N5 H5 118.4 . .
C18 N5 C31 123.26(13) . .
C31 N5 H5 118.4 . .
C1 N1 C5 116.62(16) . .
C25 C26 C14 121.63(12) . .
C21 C26 C25 116.37(12) . .
C21 C26 C14 121.87(12) . .
O2 C20 C15 123.38(12) . .
O2 C20 C19 114.32(12) . .
C15 C20 C19 122.29(12) . .
C20 C15 C14 121.84(12) . .
C20 C15 C16 116.64(12) . .
C16 C15 C14 121.49(12) . .
C8 C13 C14 111.37(12) . .
C8 C13 C12 120.53(13) . .
C12 C13 C14 128.09(12) . .
C26 C25 H25 118.2 . .
C24 C25 C26 123.63(13) . .
C24 C25 H25 118.2 . .
O2 C21 C26 123.11(12) . .
O2 C21 C22 114.69(12) . .
C26 C21 C22 122.20(13) . .
N3 C14 C26 111.63(11) . .
N3 C14 C15 111.71(10) . .
N3 C14 C13 99.27(10) . .
C26 C14 C15 109.95(11) . .
C26 C14 C13 111.38(10) . .
C15 C14 C13 112.56(11) . .
C21 C22 H22 119.8 . .
C21 C22 C23 120.45(13) . .
C23 C22 H22 119.8 . .
N4 C23 C22 121.88(13) . .
N4 C23 C24 119.33(13) . .
C22 C23 C24 118.78(12) . .
C20 C19 H19 119.9 . .
C20 C19 C18 120.30(13) . .
C18 C19 H19 119.9 . .
C25 C24 C23 118.47(12) . .
C25 C24 C27 121.28(13) . .
C23 C24 C27 120.25(12) . .
C15 C16 H16 118.4 . .
C17 C16 C15 123.17(13) . .
C17 C16 H16 118.4 . .
O1 C7 N3 125.43(13) . .
O1 C7 C8 129.11(13) . .
N3 C7 C8 105.46(11) . .
C16 C17 C18 118.89(13) . .
C16 C17 C28 121.06(14) . .
C18 C17 C28 120.04(13) . .
N5 C18 C19 121.42(14) . .
N5 C18 C17 119.86(13) . .
C19 C18 C17 118.72(13) . .
N1 C5 C6 114.01(13) . .
N1 C5 C4 123.26(14) . .
C4 C5 C6 122.74(14) . .
C13 C8 C7 109.50(12) . .
C13 C8 C9 121.80(13) . .
C9 C8 C7 128.70(13) . .
N2 C6 C5 119.07(13) . .
N2 C6 H6 120.5 . .
C5 C6 H6 120.5 . .
C13 C12 H12 121.1 . .
C13 C12 C11 117.79(13) . .
C11 C12 H12 121.1 . .
C5 C4 H4A 120.5 . .
C5 C4 C3 119.02(16) . .
C3 C4 H4A 120.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N4 C29 H29A 108.8 . .
N4 C29 H29B 108.8 . .
N4 C29 C30 113.75(13) . .
H29A C29 H29B 107.7 . .
C30 C29 H29A 108.8 . .
C30 C29 H29B 108.8 . .
C12 C11 H11 119.3 . .
C12 C11 C10 121.41(14) . .
C10 C11 H11 119.3 . .
C4 C3 H3 120.9 . .
C2 C3 C4 118.15(16) . .
C2 C3 H3 120.9 . .
C8 C9 H9 121.1 . .
C10 C9 C8 117.78(14) . .
C10 C9 H9 121.1 . .
C17 C28 H28A 109.5 . .
C17 C28 H28B 109.5 . .
C17 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C11 C10 H10 119.7 . .
C9 C10 C11 120.68(14) . .
C9 C10 H10 119.7 . .
N5 C31 H31A 108.8 . .
N5 C31 H31B 108.8 . .
N5 C31 C32 113.71(14) . .
H31A C31 H31B 107.7 . .
C32 C31 H31A 108.8 . .
C32 C31 H31B 108.8 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C3 C2 H2 120.7 . .
C3 C2 C1 118.66(16) . .
C1 C2 H2 120.7 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N1 C1 C2 124.28(18) . .
N1 C1 H1 117.9 . .
C2 C1 H1 117.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C20 1.3774(16) .
O2 C21 1.3758(16) .
O1 C7 1.2162(18) .
N3 N2 1.3598(16) .
N3 C14 1.4991(16) .
N3 C7 1.3937(17) .
N2 C6 1.2758(19) .
N4 H4 0.8600 .
N4 C23 1.3757(18) .
N4 C29 1.445(2) .
N5 H5 0.8600 .
N5 C18 1.3755(19) .
N5 C31 1.452(2) .
N1 C5 1.336(2) .
N1 C1 1.335(2) .
C26 C25 1.4030(19) .
C26 C21 1.3872(18) .
C26 C14 1.5157(18) .
C20 C15 1.3837(19) .
C20 C19 1.3898(19) .
C15 C14 1.5183(18) .
C15 C16 1.4016(19) .
C13 C14 1.5270(18) .
C13 C8 1.3844(19) .
C13 C12 1.3901(19) .
C25 H25 0.9300 .
C25 C24 1.3787(19) .
C21 C22 1.3896(19) .
C22 H22 0.9300 .
C22 C23 1.394(2) .
C23 C24 1.423(2) .
C19 H19 0.9300 .
C19 C18 1.395(2) .
C24 C27 1.5047(19) .
C16 H16 0.9300 .
C16 C17 1.380(2) .
C7 C8 1.4719(19) .
C17 C18 1.418(2) .
C17 C28 1.505(2) .
C5 C6 1.4759(19) .
C5 C4 1.389(2) .
C8 C9 1.393(2) .
C6 H6 0.9300 .
C12 H12 0.9300 .
C12 C11 1.391(2) .
C4 H4A 0.9300 .
C4 C3 1.391(2) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 C30 1.518(2) .
C11 H11 0.9300 .
C11 C10 1.395(2) .
C3 H3 0.9300 .
C3 C2 1.375(3) .
C9 H9 0.9300 .
C9 C10 1.382(2) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C10 H10 0.9300 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31 C32 1.515(3) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C2 H2 0.9300 .
C2 C1 1.384(3) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C1 H1 0.9300 .
