#------------------------------------------------------------------------------
#$Date: 2021-09-07 02:04:56 +0300 (Tue, 07 Sep 2021) $
#$Revision: 268984 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/82/7708203.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_7708203
loop_
_publ_author_name
'Vrána, Jan'
'Němec, Vlastimil'
'Samsonov, Maksim Andreevich'
'R°užička, Aleš'
_publ_section_title
;
 On the edge of the steric repulsion and reactivity of bulky anilines; a
 case study of chloro(imino)phosphine synthesis
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02445K
_journal_year                    2021
_chemical_formula_sum            'C41 H31 N O2'
_chemical_formula_weight         569.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-06-02 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.6050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1041(5)
_cell_length_b                   16.6818(5)
_cell_length_c                   15.3349(5)
_cell_measurement_reflns_used    74613
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     3095.18(19)
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            74613
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.163
_diffrn_reflns_theta_min         2.442
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.591
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.242
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         7574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0539P)²+1.0610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1230
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5581
_reflns_number_total             7574
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02445k2.cif
_cod_data_source_block           jvr190812N1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7708203
_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.
;
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.926
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
O1 O 0.63478(9) 0.43325(7) 0.89593(7) 0.0341(3) Uani 1 1 d . . . . .
N1 N 0.68358(9) 0.38922(7) 0.75860(7) 0.0220(2) Uani 1 1 d . . . . .
C1 C 0.61083(11) 0.43971(8) 0.70738(8) 0.0211(3) Uani 1 1 d . . . . .
O2 O 0.76301(10) 0.31634(6) 0.64806(7) 0.0352(3) Uani 1 1 d . . . . .
C2 C 0.49760(11) 0.42318(8) 0.70612(9) 0.0230(3) Uani 1 1 d . . . . .
C3 C 0.42701(12) 0.47396(8) 0.65905(9) 0.0256(3) Uani 1 1 d . . . . .
H3 H 0.3498 0.4638 0.6582 0.031 Uiso 1 1 calc R U . . .
C4 C 0.46705(12) 0.53926(8) 0.61310(9) 0.0245(3) Uani 1 1 d . . . . .
C5 C 0.58066(12) 0.55237(8) 0.61395(9) 0.0234(3) Uani 1 1 d . . . . .
H5 H 0.6087 0.5959 0.5814 0.028 Uiso 1 1 calc R U . . .
C7 C 0.45454(12) 0.34757(8) 0.75033(9) 0.0256(3) Uani 1 1 d . . . . .
H7 H 0.5043 0.3381 0.8025 0.031 Uiso 1 1 calc R U . . .
C6 C 0.65459(11) 0.50390(8) 0.66084(8) 0.0210(3) Uani 1 1 d . . . . .
C9 C 0.32600(15) 0.41444(10) 0.85264(11) 0.0398(4) Uani 1 1 d . . . . .
H9 H 0.3886 0.4423 0.8759 0.048 Uiso 1 1 calc R U . . .
C8 C 0.33894(13) 0.35985(9) 0.78505(9) 0.0282(3) Uani 1 1 d . . . . .
C10 C 0.22261(18) 0.42870(12) 0.88653(13) 0.0513(5) Uani 1 1 d . . . . .
H10 H 0.2149 0.4660 0.9328 0.062 Uiso 1 1 calc R U . . .
C11 C 0.13087(17) 0.38859(13) 0.85290(13) 0.0517(5) Uani 1 1 d . . . . .
H11 H 0.0599 0.3987 0.8755 0.062 Uiso 1 1 calc R U . . .
C12 C 0.14284(15) 0.33418(12) 0.78676(12) 0.0453(4) Uani 1 1 d . . . . .
H12 H 0.0800 0.3064 0.7639 0.054 Uiso 1 1 calc R U . . .
C14 C 0.46911(12) 0.27559(9) 0.69061(10) 0.0275(3) Uani 1 1 d . . . . .
C13 C 0.24672(13) 0.31931(10) 0.75277(11) 0.0334(3) Uani 1 1 d . . . . .
H13 H 0.2541 0.2812 0.7073 0.040 Uiso 1 1 calc R U . . .
C16 C 0.45578(17) 0.21209(11) 0.54932(12) 0.0484(5) Uani 1 1 d . . . . .
H16 H 0.4334 0.2141 0.4895 0.058 Uiso 1 1 calc R U . . .
C15 C 0.43728(14) 0.27745(10) 0.60284(11) 0.0358(4) Uani 1 1 d . . . . .
H15 H 0.4025 0.3240 0.5793 0.043 Uiso 1 1 calc R U . . .
C17 C 0.50672(17) 0.14381(11) 0.58274(14) 0.0519(5) Uani 1 1 d . . . . .
H17 H 0.5201 0.0993 0.5459 0.062 Uiso 1 1 calc R U . . .
C18 C 0.53774(16) 0.14106(11) 0.66967(14) 0.0496(5) Uani 1 1 d . . . . .
H18 H 0.5720 0.0943 0.6931 0.059 Uiso 1 1 calc R U . . .
C19 C 0.51911(14) 0.20641(9) 0.72332(12) 0.0373(4) Uani 1 1 d . . . . .
H19 H 0.5408 0.2038 0.7833 0.045 Uiso 1 1 calc R U . . .
C20 C 0.77921(11) 0.51726(8) 0.66152(9) 0.0209(3) Uani 1 1 d . . . . .
H20 H 0.8137 0.4636 0.6520 0.025 Uiso 1 1 calc R U . . .
C21 C 0.81543(11) 0.57071(8) 0.58703(9) 0.0222(3) Uani 1 1 d . . . . .
C22 C 0.80706(13) 0.65369(9) 0.59233(10) 0.0292(3) Uani 1 1 d . . . . .
H22 H 0.7793 0.6776 0.6435 0.035 Uiso 1 1 calc R U . . .
C23 C 0.83856(14) 0.70190(10) 0.52410(10) 0.0354(4) Uani 1 1 d . . . . .
H23 H 0.8317 0.7585 0.5285 0.042 Uiso 1 1 calc R U . . .
C24 C 0.87987(14) 0.66824(11) 0.44969(10) 0.0377(4) Uani 1 1 d . . . . .
H24 H 0.9021 0.7015 0.4030 0.045 Uiso 1 1 calc R U . . .
C25 C 0.88868(14) 0.58632(12) 0.44346(10) 0.0402(4) Uani 1 1 d . . . . .
H25 H 0.9168 0.5629 0.3921 0.048 Uiso 1 1 calc R U . . .
C26 C 0.85670(12) 0.53734(10) 0.51190(10) 0.0302(3) Uani 1 1 d . . . . .
H26 H 0.8632 0.4808 0.5070 0.036 Uiso 1 1 calc R U . . .
C27 C 0.82660(11) 0.54849(8) 0.74837(9) 0.0214(3) Uani 1 1 d . . . . .
C28 C 0.93891(13) 0.54011(10) 0.76705(10) 0.0316(3) Uani 1 1 d . . . . .
H28 H 0.9838 0.5122 0.7273 0.038 Uiso 1 1 calc R U . . .
C29 C 0.98676(14) 0.57174(10) 0.84269(11) 0.0378(4) Uani 1 1 d . . . . .
H29 H 1.0639 0.5658 0.8542 0.045 Uiso 1 1 calc R U . . .
C30 C 0.92227(14) 0.61179(10) 0.90118(11) 0.0364(4) Uani 1 1 d . . . . .
H30 H 0.9547 0.6339 0.9529 0.044 Uiso 1 1 calc R U . . .
C31 C 0.81070(14) 0.61962(10) 0.88420(11) 0.0376(4) Uani 1 1 d . . . . .
H31 H 0.7660 0.6465 0.9249 0.045 Uiso 1 1 calc R U . . .
C32 C 0.76271(13) 0.58854(9) 0.80796(10) 0.0298(3) Uani 1 1 d . . . . .
H32 H 0.6856 0.5948 0.7967 0.036 Uiso 1 1 calc R U . . .
C33 C 0.38927(13) 0.59404(9) 0.56306(11) 0.0321(3) Uani 1 1 d . . . . .
H33A H 0.3666 0.5686 0.5078 0.048 Uiso 1 1 calc R U . . .
H33B H 0.4267 0.6448 0.5511 0.048 Uiso 1 1 calc R U . . .
H33C H 0.3239 0.6044 0.5977 0.048 Uiso 1 1 calc R U . . .
C34 C 0.68616(12) 0.38861(9) 0.85076(9) 0.0245(3) Uani 1 1 d . . . . .
C35 C 0.76091(11) 0.32121(9) 0.87656(9) 0.0260(3) Uani 1 1 d . . . . .
C36 C 0.78933(13) 0.29174(10) 0.95831(10) 0.0349(4) Uani 1 1 d . . . . .
H36 H 0.7624 0.3157 1.0097 0.042 Uiso 1 1 calc R U . . .
C37 C 0.85898(13) 0.22547(11) 0.96214(11) 0.0399(4) Uani 1 1 d . . . . .
H37 H 0.8800 0.2036 1.0174 0.048 Uiso 1 1 calc R U . . .
C38 C 0.89820(13) 0.19068(10) 0.88729(12) 0.0389(4) Uani 1 1 d . . . . .
H38 H 0.9466 0.1460 0.8922 0.047 Uiso 1 1 calc R U . . .
C39 C 0.86824(13) 0.21988(9) 0.80477(11) 0.0328(3) Uani 1 1 d . . . . .
H39 H 0.8944 0.1957 0.7532 0.039 Uiso 1 1 calc R U . . .
C40 C 0.79878(12) 0.28567(9) 0.80134(9) 0.0259(3) Uani 1 1 d . . . . .
C41 C 0.75005(12) 0.32847(8) 0.72454(9) 0.0244(3) 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'
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
C41 N1 C34 111.72(11) . . ?
C41 N1 C1 124.67(11) . . ?
C34 N1 C1 123.18(11) . . ?
C2 C1 C6 121.95(12) . . ?
C2 C1 N1 118.54(12) . . ?
C6 C1 N1 119.51(12) . . ?
C3 C2 C1 118.35(12) . . ?
C3 C2 C7 121.34(12) . . ?
C1 C2 C7 120.17(12) . . ?
C2 C3 C4 121.47(13) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 118.43(13) . . ?
C3 C4 C33 120.74(13) . . ?
C5 C4 C33 120.83(13) . . ?
C6 C5 C4 122.30(13) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C14 C7 C8 116.02(12) . . ?
C14 C7 C2 109.67(11) . . ?
C8 C7 C2 111.79(11) . . ?
C14 C7 H7 106.2 . . ?
C8 C7 H7 106.2 . . ?
C2 C7 H7 106.2 . . ?
C5 C6 C1 117.46(12) . . ?
C5 C6 C20 122.72(12) . . ?
C1 C6 C20 119.81(12) . . ?
C10 C9 C8 120.80(18) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C13 C8 C9 118.64(15) . . ?
C13 C8 C7 123.23(14) . . ?
C9 C8 C7 118.13(14) . . ?
C11 C10 C9 119.99(19) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 119.68(17) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.55(18) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C19 C14 C15 118.29(15) . . ?
C19 C14 C7 119.60(14) . . ?
C15 C14 C7 122.07(13) . . ?
C8 C13 C12 120.33(17) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C17 C16 C15 120.31(18) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C15 C14 120.71(16) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C18 C17 C16 119.48(17) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 120.26(17) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 120.95(17) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C21 C20 C6 112.70(11) . . ?
C21 C20 C27 110.21(11) . . ?
C6 C20 C27 113.78(11) . . ?
C21 C20 H20 106.5 . . ?
C6 C20 H20 106.5 . . ?
C27 C20 H20 106.5 . . ?
C26 C21 C22 118.51(13) . . ?
C26 C21 C20 120.43(13) . . ?
C22 C21 C20 121.06(12) . . ?
C23 C22 C21 120.86(14) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.27(15) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.56(15) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.46(15) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 120.33(15) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C32 C27 C28 118.28(13) . . ?
C32 C27 C20 122.48(13) . . ?
C28 C27 C20 119.17(12) . . ?
C29 C28 C27 121.20(14) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C28 119.88(15) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C29 119.62(15) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 120.58(15) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C27 C32 C31 120.43(14) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C4 C33 H33A 109.5 . . ?
C4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C34 N1 125.07(13) . . ?
O1 C34 C35 129.40(13) . . ?
N1 C34 C35 105.51(11) . . ?
C36 C35 C40 121.56(14) . . ?
C36 C35 C34 130.07(14) . . ?
C40 C35 C34 108.32(12) . . ?
C35 C36 C37 117.17(15) . . ?
C35 C36 H36 121.4 . . ?
C37 C36 H36 121.4 . . ?
C38 C37 C36 121.38(15) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C37 C38 C39 121.35(15) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C40 C39 C38 117.02(15) . . ?
C40 C39 H39 121.5 . . ?
C38 C39 H39 121.5 . . ?
C39 C40 C35 121.51(14) . . ?
C39 C40 C41 129.74(14) . . ?
C35 C40 C41 108.73(12) . . ?
O2 C41 N1 125.10(13) . . ?
O2 C41 C40 129.17(13) . . ?
N1 C41 C40 105.73(11) . . ?
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
O1 C34 1.2022(17) . ?
N1 C41 1.4039(18) . ?
N1 C34 1.4127(17) . ?
N1 C1 1.4364(17) . ?
C1 C2 1.3976(19) . ?
C1 C6 1.3991(18) . ?
O2 C41 1.2048(17) . ?
C2 C3 1.3907(19) . ?
C2 C7 1.5303(18) . ?
C3 C4 1.3919(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(2) . ?
C4 C33 1.507(2) . ?
C5 C6 1.3914(19) . ?
C5 H5 0.9500 . ?
C7 C14 1.523(2) . ?
C7 C8 1.525(2) . ?
C7 H7 1.0000 . ?
C6 C20 1.5246(19) . ?
C9 C10 1.389(3) . ?
C9 C8 1.392(2) . ?
C9 H9 0.9500 . ?
C8 C13 1.385(2) . ?
C10 C11 1.384(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(2) . ?
C12 H12 0.9500 . ?
C14 C19 1.390(2) . ?
C14 C15 1.390(2) . ?
C13 H13 0.9500 . ?
C16 C17 1.387(3) . ?
C16 C15 1.387(2) . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C17 C18 1.375(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.5232(18) . ?
C20 C27 1.5268(19) . ?
C20 H20 1.0000 . ?
C21 C26 1.385(2) . ?
C21 C22 1.390(2) . ?
C22 C23 1.382(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.385(2) . ?
C27 C28 1.388(2) . ?
C28 C29 1.386(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.490(2) . ?
C35 C36 1.381(2) . ?
C35 C40 1.386(2) . ?
C36 C37 1.391(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.485(2) . ?
