#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/42/2014240.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2014240
loop_
_publ_author_name
'Feng, Li'
'Li, Zhi-Ming'
'Chen, Zhen-Xia'
'Tan, Yong-Sheng'
'Weng, Lin-Hong'
'Tao, Feng-Gang'
_publ_section_title
;Dimethyl
 2-(4-bromophenyl)-10,11-dimethoxy-2,3,7,8-tetrahydrospiro[azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarboxylate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o680
_journal_page_last               o681
_journal_paper_doi               10.1107/S0108270104015860
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C38 H32 Br N O6'
_chemical_formula_moiety         'C38 H32 Br N O6'
_chemical_formula_sum            'C38 H32 Br N O6'
_chemical_formula_weight         678.56
_chemical_name_systematic
;
Dimethyl
2-(4-bromophenyl)-10,11-dimethoxy-2,3,7,8-tetrahydrospiro[6-
azacyclohepta[a]isoquinoline-3,9'-fluorene]-4,5-dicarboxylate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.746(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.137(4)
_cell_length_b                   9.1906(16)
_cell_length_c                   32.459(6)
_cell_measurement_reflns_used    2541
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.936
_cell_measurement_theta_min      2.415
_cell_volume                     6274(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1999)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0967
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            14103
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        6.78
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_T_max  0.9351
_exptl_absorpt_correction_T_min  0.5795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.501
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         6150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.834
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0451
_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)+(0.0292P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                3325
_reflns_number_total             6150
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk1741.cif
_cod_data_source_block           I
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' 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 

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.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        6273.7(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2014240
_cod_database_fobs_code          2014240
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Br1 0.320192(17) 0.60433(4) 1.004313(12) 0.06025(15) Uani d . 1 . . Br
N1 0.64501(11) 0.1922(3) 0.89172(8) 0.0386(7) Uani d . 1 . . N
O1 0.64212(10) 0.7058(3) 0.77167(7) 0.0522(6) Uani d . 1 . . O
O2 0.75019(10) 0.6061(2) 0.75600(7) 0.0497(6) Uani d . 1 . . O
O3 0.46874(10) -0.0951(2) 0.84540(7) 0.0466(6) Uani d . 1 . . O
O4 0.54845(10) -0.2137(3) 0.88110(8) 0.0605(7) Uani d . 1 . . O
O5 0.65973(10) -0.1055(3) 0.93212(8) 0.0604(7) Uani d . 1 . . O
O6 0.68004(11) -0.1201(3) 0.86571(8) 0.0640(7) Uani d . 1 . . O
C1 0.62042(14) 0.3316(3) 0.87832(10) 0.0341(8) Uani d . 1 . . C
C2 0.56626(13) 0.3770(3) 0.89079(9) 0.0361(8) Uani d . 1 . . C
H2 0.5520 0.4699 0.8832 0.043 Uiso calc R 1 . . H
C3 0.52659(13) 0.2859(3) 0.91659(9) 0.0322(8) Uani d . 1 . . C
H3 0.5557 0.2403 0.9382 0.039 Uiso calc R 1 . . H
C4 0.49484(13) 0.1583(3) 0.88867(9) 0.0328(8) Uani d . 1 . . C
C5 0.54656(14) 0.0485(3) 0.88056(9) 0.0357(8) Uani d . 1 . . C
C6 0.61063(15) 0.0659(3) 0.88776(10) 0.0369(8) Uani d . 1 . . C
C7 0.65813(13) 0.4064(3) 0.84855(9) 0.0346(8) Uani d . 1 . . C
C8 0.63330(14) 0.5286(3) 0.82645(10) 0.0390(8) Uani d . 1 . . C
H8 0.5948 0.5677 0.8327 0.047 Uiso calc R 1 . . H
C9 0.66452(14) 0.5917(4) 0.79584(10) 0.0379(8) Uani d . 1 . . C
C10 0.72274(14) 0.5354(4) 0.78671(10) 0.0376(8) Uani d . 1 . . C
C11 0.74743(14) 0.4174(4) 0.80807(10) 0.0422(9) Uani d . 1 . . C
H11 0.7862 0.3798 0.8019 0.051 Uiso calc R 1 . . H
C12 0.71614(14) 0.3516(3) 0.83889(10) 0.0383(8) Uani d . 1 . . C
C13 0.74569(14) 0.2221(4) 0.86201(10) 0.0480(9) Uani d . 1 . . C
H13A 0.7415 0.1369 0.8443 0.058 Uiso calc R 1 . . H
H13B 0.7907 0.2401 0.8692 0.058 Uiso calc R 1 . . H
C14 0.71431(13) 0.1935(4) 0.90063(10) 0.0442(9) Uani d . 1 . . C
H14A 0.7285 0.1005 0.9122 0.053 Uiso calc R 1 . . H
H14B 0.7266 0.2684 0.9209 0.053 Uiso calc R 1 . . H
C15 0.47803(13) 0.3695(3) 0.93828(10) 0.0329(8) Uani d . 1 . . C
C16 0.43970(14) 0.4754(4) 0.91827(10) 0.0429(9) Uani d . 1 . . C
H16 0.4454 0.5002 0.8911 0.052 Uiso calc R 1 . . H
C17 0.39311(15) 0.5448(3) 0.93795(11) 0.0445(9) Uani d . 1 . . C
H17 0.3680 0.6162 0.9242 0.053 Uiso calc R 1 . . H
C18 0.38422(14) 0.5086(4) 0.97741(11) 0.0396(8) Uani d . 1 . . C
C19 0.42203(14) 0.4041(4) 0.99906(10) 0.0419(8) Uani d . 1 . . C
H19 0.4162 0.3801 1.0263 0.050 Uiso calc R 1 . . H
C20 0.46835(14) 0.3377(3) 0.97866(10) 0.0390(8) Uani d . 1 . . C
H20 0.4942 0.2684 0.9928 0.047 Uiso calc R 1 . . H
C21 0.45366(14) 0.2243(3) 0.85203(10) 0.0382(8) Uani d . 1 . . C
C22 0.47138(17) 0.2972(4) 0.81790(11) 0.0512(10) Uani d . 1 . . C
H22 0.5139 0.3019 0.8129 0.061 Uiso calc R 1 . . H
C23 0.4251(2) 0.3632(4) 0.79132(12) 0.0734(13) Uani d . 1 . . C
H23 0.4362 0.4113 0.7679 0.088 Uiso calc R 1 . . H
C24 0.3619(2) 0.3578(5) 0.79952(14) 0.0825(14) Uani d . 1 . . C
H24 0.3314 0.4080 0.7824 0.099 Uiso calc R 1 . . H
C25 0.34352(18) 0.2809(4) 0.83207(13) 0.0651(12) Uani d . 1 . . C
H25 0.3008 0.2754 0.8366 0.078 Uiso calc R 1 . . H
C26 0.38958(15) 0.2106(4) 0.85834(10) 0.0425(9) Uani d . 1 . . C
C27 0.38388(14) 0.1219(4) 0.89462(10) 0.0403(8) Uani d . 1 . . C
C28 0.33141(15) 0.0691(4) 0.91251(13) 0.0571(11) Uani d . 1 . . C
H28 0.2905 0.0908 0.9009 0.068 Uiso calc R 1 . . H
C29 0.34042(18) -0.0152(4) 0.94749(13) 0.0629(11) Uani d . 1 . . C
H29 0.3053 -0.0494 0.9597 0.075 Uiso calc R 1 . . H
C30 0.40031(18) -0.0498(4) 0.96469(12) 0.0569(11) Uani d . 1 . . C
H30 0.4055 -0.1058 0.9887 0.068 Uiso calc R 1 . . H
C31 0.45354(15) -0.0018(4) 0.94663(10) 0.0433(9) Uani d . 1 . . C
H31 0.4942 -0.0283 0.9576 0.052 Uiso calc R 1 . . H
C32 0.44461(14) 0.0858(3) 0.91218(10) 0.0346(8) Uani d . 1 . . C
C33 0.58332(15) 0.7675(4) 0.77944(12) 0.0644(12) Uani d . 1 . . C
H33A 0.5512 0.6932 0.7776 0.097 Uiso calc R 1 . . H
H33B 0.5717 0.8417 0.7593 0.097 Uiso calc R 1 . . H
H33C 0.5870 0.8094 0.8067 0.097 Uiso calc R 1 . . H
C34 0.80846(15) 0.5486(4) 0.74473(11) 0.0650(12) Uani d . 1 . . C
H34A 0.8397 0.5501 0.7683 0.097 Uiso calc R 1 . . H
H34B 0.8231 0.6067 0.7230 0.097 Uiso calc R 1 . . H
H34C 0.8020 0.4503 0.7352 0.097 Uiso calc R 1 . . H
C35 0.52343(15) -0.1004(4) 0.87053(10) 0.0404(8) Uani d . 1 . . C
C36 0.43495(16) -0.2292(4) 0.83861(12) 0.0625(11) Uani d . 1 . . C
H36A 0.4638 -0.3039 0.8316 0.094 Uiso calc R 1 . . H
H36B 0.4019 -0.2174 0.8163 0.094 Uiso calc R 1 . . H
H36C 0.4165 -0.2563 0.8634 0.094 Uiso calc R 1 . . H
C37 0.65310(15) -0.0670(4) 0.89251(13) 0.0466(9) Uani d . 1 . . C
C38 0.70090(18) -0.2282(4) 0.94238(15) 0.0980(17) Uani d . 1 . . C
H38A 0.6829 -0.3138 0.9289 0.147 Uiso calc R 1 . . H
H38B 0.7052 -0.2427 0.9718 0.147 Uiso calc R 1 . . H
H38C 0.7419 -0.2098 0.9332 0.147 Uiso calc R 1 . . H
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'
Br Br -0.2901 2.4595 '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_publ_flag
C6 N1 C1 123.8(2) ?
C6 N1 C14 122.4(3) ?
C1 N1 C14 112.2(3) ?
C9 O1 C33 117.8(3) ?
C10 O2 C34 116.9(3) ?
C35 O3 C36 116.6(3) ?
C37 O5 C38 115.8(3) ?
C2 C1 N1 119.3(3) y
C2 C1 C7 126.4(3) ?
N1 C1 C7 114.2(3) ?
C1 C2 C3 123.1(3) y
C1 C2 H2 118.5 ?
C3 C2 H2 118.5 ?
C2 C3 C15 114.9(3) ?
C2 C3 C4 108.8(2) y
C15 C3 C4 111.9(2) ?
C2 C3 H3 107.0 ?
C15 C3 H3 107.0 ?
C4 C3 H3 107.0 ?
C32 C4 C21 101.1(2) ?
C32 C4 C5 110.1(2) ?
C21 C4 C5 119.3(3) ?
C32 C4 C3 108.3(2) ?
C21 C4 C3 109.1(2) ?
C3 C4 C5 108.5(2) y
C6 C5 C35 116.6(3) ?
C4 C5 C6 127.5(3) y
C35 C5 C4 115.0(3) ?
C5 C6 N1 128.7(3) y
C5 C6 C37 119.5(3) ?
N1 C6 C37 111.8(3) ?
C12 C7 C8 117.8(3) ?
C12 C7 C1 121.6(3) ?
C8 C7 C1 120.4(3) ?
C9 C8 C7 121.6(3) ?
C9 C8 H8 119.2 ?
C7 C8 H8 119.2 ?
O1 C9 C8 125.1(3) ?
O1 C9 C10 115.2(3) ?
C8 C9 C10 119.7(3) ?
C11 C10 O2 125.5(3) ?
C11 C10 C9 119.2(3) ?
O2 C10 C9 115.3(3) ?
C10 C11 C12 121.8(3) ?
C10 C11 H11 119.1 ?
C12 C11 H11 119.1 ?
C7 C12 C11 119.9(3) ?
C7 C12 C13 120.3(3) ?
C11 C12 C13 119.8(3) ?
C14 C13 C12 111.0(3) ?
C14 C13 H13A 109.4 ?
C12 C13 H13A 109.4 ?
C14 C13 H13B 109.4 ?
C12 C13 H13B 109.4 ?
H13A C13 H13B 108.0 ?
N1 C14 C13 110.7(3) ?
N1 C14 H14A 109.5 ?
C13 C14 H14A 109.5 ?
N1 C14 H14B 109.5 ?
C13 C14 H14B 109.5 ?
H14A C14 H14B 108.1 ?
C20 C15 C16 117.3(3) ?
C20 C15 C3 120.5(3) ?
C16 C15 C3 122.1(3) ?
C17 C16 C15 121.2(3) ?
C17 C16 H16 119.4 ?
C15 C16 H16 119.4 ?
C18 C17 C16 119.7(3) ?
C18 C17 H17 120.1 ?
C16 C17 H17 120.1 ?
C17 C18 C19 121.3(3) ?
C17 C18 Br1 119.6(3) ?
C19 C18 Br1 119.1(3) ?
C20 C19 C18 117.5(3) ?
C20 C19 H19 121.2 ?
C18 C19 H19 121.2 ?
C15 C20 C19 122.9(3) ?
C15 C20 H20 118.5 ?
C19 C20 H20 118.5 ?
C22 C21 C26 120.5(3) ?
C22 C21 C4 129.7(3) ?
C26 C21 C4 109.6(3) ?
C21 C22 C23 118.9(4) ?
C21 C22 H22 120.5 ?
C23 C22 H22 120.5 ?
C22 C23 C24 120.0(4) ?
C22 C23 H23 120.0 ?
C24 C23 H23 120.0 ?
C25 C24 C23 121.5(4) ?
C25 C24 H24 119.3 ?
C23 C24 H24 119.3 ?
C24 C25 C26 118.8(4) ?
C24 C25 H25 120.6 ?
C26 C25 H25 120.6 ?
C25 C26 C21 120.0(4) ?
C25 C26 C27 130.7(3) ?
C21 C26 C27 109.4(3) ?
C28 C27 C32 119.2(3) ?
C28 C27 C26 132.2(3) ?
C32 C27 C26 108.6(3) ?
C29 C28 C27 119.5(3) ?
C29 C28 H28 120.2 ?
C27 C28 H28 120.2 ?
C30 C29 C28 121.0(3) ?
C30 C29 H29 119.5 ?
C28 C29 H29 119.5 ?
C29 C30 C31 120.5(4) ?
C29 C30 H30 119.7 ?
C31 C30 H30 119.7 ?
C32 C31 C30 118.5(3) ?
C32 C31 H31 120.8 ?
C30 C31 H31 120.8 ?
C31 C32 C27 121.2(3) ?
C31 C32 C4 128.2(3) ?
C27 C32 C4 110.5(3) ?
O1 C33 H33A 109.5 ?
O1 C33 H33B 109.5 ?
H33A C33 H33B 109.5 ?
O1 C33 H33C 109.5 ?
H33A C33 H33C 109.5 ?
H33B C33 H33C 109.5 ?
O2 C34 H34A 109.5 ?
O2 C34 H34B 109.5 ?
H34A C34 H34B 109.5 ?
O2 C34 H34C 109.5 ?
H34A C34 H34C 109.5 ?
H34B C34 H34C 109.5 ?
O4 C35 O3 122.0(3) ?
O4 C35 C5 127.8(3) ?
O3 C35 C5 110.2(3) ?
O3 C36 H36A 109.5 ?
O3 C36 H36B 109.5 ?
H36A C36 H36B 109.5 ?
O3 C36 H36C 109.5 ?
H36A C36 H36C 109.5 ?
H36B C36 H36C 109.5 ?
O6 C37 O5 125.9(3) ?
O6 C37 C6 125.3(4) ?
O5 C37 C6 108.5(3) ?
O5 C38 H38A 109.5 ?
O5 C38 H38B 109.5 ?
H38A C38 H38B 109.5 ?
O5 C38 H38C 109.5 ?
H38A C38 H38C 109.5 ?
H38B C38 H38C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 C18 . 1.899(3) y
N1 C6 . 1.369(4) y
N1 C1 . 1.433(4) y
N1 C14 . 1.464(3) ?
O1 C9 . 1.366(4) ?
O1 C33 . 1.411(3) ?
O2 C10 . 1.367(4) ?
O2 C34 . 1.421(3) ?
O3 C35 . 1.347(4) ?
O3 C36 . 1.430(4) ?
O4 C35 . 1.202(4) ?
O5 C37 . 1.327(4) ?
O5 C38 . 1.443(4) ?
O6 C37 . 1.191(4) ?
C1 C2 . 1.320(4) y
C1 C7 . 1.482(4) ?
C2 C3 . 1.499(4) y
C2 H2 . 0.9300 ?
C3 C15 . 1.511(4) ?
C3 C4 . 1.589(4) y
C3 H3 . 0.9800 ?
C4 C32 . 1.522(4) ?
C4 C21 . 1.527(4) ?
C4 C5 . 1.530(4) y
C5 C6 . 1.360(4) y
C5 C35 . 1.478(4) ?
C6 C37 . 1.514(4) ?
C7 C12 . 1.390(4) ?
C7 C8 . 1.406(4) ?
C8 C9 . 1.375(4) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.394(4) ?
C10 C11 . 1.363(4) ?
C11 C12 . 1.391(4) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.508(4) ?
C13 C14 . 1.499(4) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C20 . 1.378(4) ?
C15 C16 . 1.386(4) ?
C16 C17 . 1.382(4) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.355(4) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.394(4) ?
C19 C20 . 1.378(4) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 C22 . 1.378(4) ?
C21 C26 . 1.396(4) ?
C22 C23 . 1.378(4) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.389(5) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.360(5) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.388(4) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.447(4) ?
C27 C28 . 1.390(4) ?
C27 C32 . 1.392(4) ?
C28 C29 . 1.372(5) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.369(5) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.392(4) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.375(4) ?
C31 H31 . 0.9300 ?
C33 H33A . 0.9600 ?
C33 H33B . 0.9600 ?
C33 H33C . 0.9600 ?
C34 H34A . 0.9600 ?
C34 H34B . 0.9600 ?
C34 H34C . 0.9600 ?
C36 H36A . 0.9600 ?
C36 H36B . 0.9600 ?
C36 H36C . 0.9600 ?
C38 H38A . 0.9600 ?
C38 H38B . 0.9600 ?
C38 H38C . 0.9600 ?
