#------------------------------------------------------------------------------
#$Date: 2024-06-28 12:32:51 +0300 (Fri, 28 Jun 2024) $
#$Revision: 292638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/66/7126632.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_7126632
loop_
_publ_author_name
'Liu, Lu'
'Li, Lei'
'Mao, Shukuan'
'Wang, Xin'
'Zhou, Ming-Dong'
'Zhao, Yu-Long'
'Wang, He'
_publ_section_title
;
 Synthesis of pyrazolo[1,5-c]quinazoline derivatives through the
 copper-catalyzed domino reaction of o-alkenyl aromatic isocyanides with
 diazo compounds.
;
_journal_issue                   55
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7665
_journal_page_last               7668
_journal_paper_doi               10.1039/d0cc00594k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C19 H15 N3 O2'
_chemical_formula_weight         317.34
_chemical_name_systematic
'ethyl 1-phenylpyrazolo[1,5-c]quinazoline-2-carboxylate'
_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
_audit_update_record
;
2020-03-13 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                104.993(9)
_cell_angle_beta                 99.436(10)
_cell_angle_gamma                97.900(9)
_cell_formula_units_Z            4
_cell_length_a                   9.346(2)
_cell_length_b                   12.963(3)
_cell_length_c                   13.931(4)
_cell_measurement_reflns_used    5283
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      22.5206
_cell_measurement_theta_min      2.2494
_cell_volume                     1579.3(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_av_unetI/netI     0.1032
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18650
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.81
_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    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.551
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1647
_refine_ls_R_factor_gt           0.0818
_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)+(0.1117P)²+0.2711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.2228
_reflns_number_gt                2968
_reflns_number_total             5598
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc00594k2.cif
_cod_data_source_block           wh12
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126632.cif.

2024-06-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C38 H30 N6 O4'
_cod_original_formula_weight         634.68
_cod_original_formula_units_Z            2
_cod_database_code               7126632
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.2712(3) 0.7004(2) 0.3626(2) 0.0752(9) Uani d . . . 1 . .
O O2 0.3776(4) 0.5593(3) 0.3442(4) 0.1273(17) Uani d . . . 1 . .
O O3 0.0859(3) 0.6578(2) -0.0371(2) 0.0828(10) Uani d . . . 1 . .
O O4 -0.1405(3) 0.6739(2) -0.0131(2) 0.0641(8) Uani d . . . 1 . .
N N1 0.5150(3) 0.8328(2) 0.4800(2) 0.0490(8) Uani d . . . 1 . .
N N2 0.6571(3) 0.8782(2) 0.5241(2) 0.0442(8) Uani d . . . 1 . .
N N3 0.8363(4) 1.0270(2) 0.6245(2) 0.0556(9) Uani d . . . 1 . .
N N4 -0.0625(3) 0.8876(2) 0.0638(2) 0.0453(8) Uani d . . . 1 . .
N N5 0.0150(3) 0.9884(2) 0.1159(2) 0.0414(7) Uani d . . . 1 . .
N N6 0.0255(4) 1.1718(3) 0.1970(2) 0.0598(9) Uani d . . . 1 . .
C C1 0.5217(4) 0.7315(3) 0.4313(3) 0.0437(9) Uani d . . . 1 . .
C C2 0.6671(4) 0.7100(3) 0.4429(2) 0.0398(8) Uani d . . . 1 . .
C C3 0.7539(4) 0.8076(3) 0.5040(3) 0.0402(9) Uani d . . . 1 . .
C C4 0.9069(4) 0.8525(3) 0.5477(3) 0.0402(9) Uani d . . . 1 . .
C C5 1.0212(4) 0.7960(3) 0.5344(3) 0.0540(10) Uani d . . . 1 . .
H H5 0.999354 0.723247 0.496274 0.065 Uiso calc U . R 1 . .
C C6 1.1650(5) 0.8445(3) 0.5760(3) 0.0626(11) Uani d . . . 1 . .
H H6 1.239876 0.805322 0.564916 0.075 Uiso calc U . R 1 . .
C C7 1.1996(5) 0.9525(4) 0.6350(3) 0.0622(11) Uani d . . . 1 . .
H H7 1.297554 0.985474 0.6639 0.075 Uiso calc U . R 1 . .
C C8 1.0901(5) 1.0096(3) 0.6500(3) 0.0564(10) Uani d . . . 1 . .
H H8 1.113992 1.081802 0.68951 0.068 Uiso calc U . R 1 . .
C C9 0.9417(4) 0.9621(3) 0.6075(3) 0.0454(9) Uani d . . . 1 . .
C C10 0.7027(5) 0.9849(3) 0.5833(3) 0.0558(11) Uani d . . . 1 . .
H H10 0.631624 1.028031 0.593431 0.067 Uiso calc U . R 1 . .
C C11 0.7158(4) 0.6077(3) 0.3973(3) 0.0427(9) Uani d . . . 1 . .
C C12 0.7729(5) 0.5469(3) 0.4567(3) 0.0695(13) Uani d . . . 1 . .
H H12 0.779271 0.569536 0.526548 0.083 Uiso calc U . R 1 . .
C C13 0.8207(5) 0.4533(3) 0.4138(4) 0.0820(15) Uani d . . . 1 . .
H H13 0.857996 0.413125 0.455299 0.098 Uiso calc U . R 1 . .
C C14 0.8147(5) 0.4182(3) 0.3125(4) 0.0718(14) Uani d . . . 1 . .
H H14 0.849657 0.355684 0.284636 0.086 Uiso calc U . R 1 . .
C C15 0.7566(5) 0.4760(3) 0.2523(4) 0.0746(13) Uani d . . . 1 . .
H H15 0.750096 0.452251 0.182528 0.09 Uiso calc U . R 1 . .
C C16 0.7072(5) 0.5695(3) 0.2940(3) 0.0583(11) Uani d . . . 1 . .
H H16 0.667225 0.607808 0.251635 0.07 Uiso calc U . R 1 . .
C C17 0.3854(4) 0.6539(3) 0.3752(3) 0.0535(10) Uani d . . . 1 . .
C C18 0.1301(4) 0.6319(4) 0.3070(4) 0.0761(14) Uani d . . . 1 . .
H H18A 0.145432 0.561259 0.270004 0.091 Uiso calc U . R 1 . .
H H18B 0.067554 0.621313 0.354097 0.091 Uiso calc U . R 1 . .
C C19 0.0597(6) 0.6832(5) 0.2373(4) 0.112(2) Uani d . . . 1 . .
H H19A 0.047032 0.753752 0.27415 0.168 Uiso calc U . R 1 . .
H H19B -0.035018 0.639421 0.202098 0.168 Uiso calc U . R 1 . .
H H19C 0.120065 0.690578 0.189087 0.168 Uiso calc U . R 1 . .
C C20 0.0423(4) 0.8289(3) 0.0491(3) 0.0409(9) Uani d . . . 1 . .
C C21 0.1858(4) 0.8896(3) 0.0910(2) 0.0399(9) Uani d . . . 1 . .
C C22 0.1650(4) 0.9931(3) 0.1343(2) 0.0396(9) Uani d . . . 1 . .
C C23 0.2533(4) 1.0982(3) 0.1896(3) 0.0443(9) Uani d . . . 1 . .
C C24 0.4071(4) 1.1173(3) 0.2145(3) 0.0590(11) Uani d . . . 1 . .
H H24 0.457558 1.060805 0.195595 0.071 Uiso calc U . R 1 . .
C C25 0.4838(5) 1.2203(4) 0.2671(3) 0.0738(13) Uani d . . . 1 . .
H H25 0.586425 1.232756 0.284396 0.089 Uiso calc U . R 1 . .
C C26 0.4109(6) 1.3052(4) 0.2944(4) 0.0811(15) Uani d . . . 1 . .
H H26 0.464297 1.374501 0.329702 0.097 Uiso calc U . R 1 . .
C C27 0.2611(6) 1.2880(3) 0.2699(3) 0.0691(13) Uani d . . . 1 . .
H H27 0.212519 1.345901 0.28783 0.083 Uiso calc U . R 1 . .
C C28 0.1798(5) 1.1848(3) 0.2182(3) 0.0520(10) Uani d . . . 1 . .
C C29 -0.0492(4) 1.0769(3) 0.1479(3) 0.0519(10) Uani d . . . 1 . .
H H29 -0.151645 1.067491 0.133285 0.062 Uiso calc U . R 1 . .
C C30 0.3300(4) 0.8526(3) 0.0967(3) 0.0423(9) Uani d . . . 1 . .
C C31 0.3969(4) 0.8334(3) 0.1840(3) 0.0436(9) Uani d . . . 1 . .
H H31 0.348986 0.83961 0.238065 0.052 Uiso calc U . R 1 . .
C C32 0.5347(4) 0.8051(3) 0.1926(3) 0.0536(10) Uani d . . . 1 . .
H H32 0.579298 0.793586 0.252692 0.064 Uiso calc U . R 1 . .
C C33 0.6055(4) 0.7940(3) 0.1138(4) 0.0647(12) Uani d . . . 1 . .
H H33 0.698087 0.774711 0.119859 0.078 Uiso calc U . R 1 . .
C C34 0.5407(5) 0.8110(5) 0.0267(4) 0.0912(17) Uani d . . . 1 . .
H H34 0.589448 0.80397 -0.027072 0.109 Uiso calc U . R 1 . .
C C35 0.4023(5) 0.8388(4) 0.0168(4) 0.0836(15) Uani d . . . 1 . .
H H35 0.357693 0.848285 -0.044289 0.1 Uiso calc U . R 1 . .
C C36 0.0006(5) 0.7117(3) -0.0057(3) 0.0514(10) Uani d . . . 1 . .
C C37 -0.1921(5) 0.5587(4) -0.0643(4) 0.0894(16) Uani d . . . 1 . .
H H37A -0.187184 0.544056 -0.135441 0.107 Uiso calc U . R 1 . .
H H37B -0.128978 0.516962 -0.03415 0.107 Uiso calc U . R 1 . .
C C38 -0.3395(7) 0.5265(5) -0.0558(6) 0.139(3) Uani d . . . 1 . .
H H38A -0.344658 0.542815 0.014691 0.208 Uiso calc U . R 1 . .
H H38B -0.371198 0.44974 -0.087513 0.208 Uiso calc U . R 1 . .
H H38C -0.402677 0.565146 -0.088759 0.208 Uiso calc U . R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C17 O1 C18 . . 118.1(3) ?
C36 O4 C37 . . 116.2(3) ?
C1 N1 N2 . . 103.5(3) ?
N1 N2 C3 . . 113.5(3) ?
N1 N2 C10 . . 123.6(3) ?
C3 N2 C10 . . 122.9(3) ?
C10 N3 C9 . . 117.7(3) ?
C20 N4 N5 . . 103.3(3) ?
N4 N5 C22 . . 113.1(3) ?
N4 N5 C29 . . 123.8(3) ?
C22 N5 C29 . . 123.2(3) ?
C29 N6 C28 . . 117.7(3) ?
N1 C1 C2 . . 113.3(3) ?
N1 C1 C17 . . 120.0(3) ?
C2 C1 C17 . . 126.7(3) ?
C3 C2 C1 . . 104.1(3) ?
C3 C2 C11 . . 127.9(3) ?
C1 C2 C11 . . 127.9(3) ?
N2 C3 C2 . . 105.5(3) ?
N2 C3 C4 . . 115.8(3) ?
C2 C3 C4 . . 138.7(3) ?
C5 C4 C9 . . 118.5(3) ?
C5 C4 C3 . . 124.6(3) ?
C9 C4 C3 . . 116.9(3) ?
C6 C5 C4 . . 121.5(4) ?
C6 C5 H5 . . 119.2 ?
C4 C5 H5 . . 119.2 ?
C5 C6 C7 . . 120.1(4) ?
C5 C6 H6 . . 120.0 ?
C7 C6 H6 . . 120.0 ?
C8 C7 C6 . . 119.7(4) ?
C8 C7 H7 . . 120.2 ?
C6 C7 H7 . . 120.2 ?
C7 C8 C9 . . 121.4(4) ?
C7 C8 H8 . . 119.3 ?
C9 C8 H8 . . 119.3 ?
N3 C9 C8 . . 117.8(3) ?
N3 C9 C4 . . 123.4(3) ?
C8 C9 C4 . . 118.7(3) ?
N3 C10 N2 . . 123.3(3) ?
N3 C10 H10 . . 118.4 ?
N2 C10 H10 . . 118.4 ?
C12 C11 C16 . . 117.1(3) ?
C12 C11 C2 . . 121.2(3) ?
C16 C11 C2 . . 121.7(3) ?
C13 C12 C11 . . 120.7(4) ?
C13 C12 H12 . . 119.6 ?
C11 C12 H12 . . 119.6 ?
C14 C13 C12 . . 121.4(4) ?
C14 C13 H13 . . 119.3 ?
C12 C13 H13 . . 119.3 ?
C13 C14 C15 . . 118.7(4) ?
C13 C14 H14 . . 120.6 ?
C15 C14 H14 . . 120.6 ?
C14 C15 C16 . . 120.5(4) ?
C14 C15 H15 . . 119.8 ?
C16 C15 H15 . . 119.8 ?
C15 C16 C11 . . 121.5(4) ?
C15 C16 H16 . . 119.3 ?
C11 C16 H16 . . 119.3 ?
O2 C17 O1 . . 122.4(4) ?
O2 C17 C1 . . 124.5(4) ?
O1 C17 C1 . . 113.0(3) ?
C19 C18 O1 . . 109.2(4) ?
C19 C18 H18A . . 109.8 ?
O1 C18 H18A . . 109.8 ?
C19 C18 H18B . . 109.8 ?
O1 C18 H18B . . 109.8 ?
H18A C18 H18B . . 108.3 ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
N4 C20 C21 . . 113.2(3) ?
N4 C20 C36 . . 119.7(3) ?
C21 C20 C36 . . 127.1(3) ?
C22 C21 C20 . . 104.4(3) ?
C22 C21 C30 . . 125.9(3) ?
C20 C21 C30 . . 129.5(3) ?
N5 C22 C21 . . 106.0(3) ?
N5 C22 C23 . . 115.6(3) ?
C21 C22 C23 . . 138.4(3) ?
C24 C23 C28 . . 119.1(4) ?
C24 C23 C22 . . 123.1(3) ?
C28 C23 C22 . . 117.8(3) ?
C25 C24 C23 . . 119.7(4) ?
C25 C24 H24 . . 120.2 ?
C23 C24 H24 . . 120.2 ?
C24 C25 C26 . . 120.9(5) ?
C24 C25 H25 . . 119.5 ?
C26 C25 H25 . . 119.5 ?
C27 C26 C25 . . 120.1(4) ?
C27 C26 H26 . . 119.9 ?
C25 C26 H26 . . 119.9 ?
C26 C27 C28 . . 120.6(4) ?
C26 C27 H27 . . 119.7 ?
C28 C27 H27 . . 119.7 ?
C27 C28 C23 . . 119.6(4) ?
C27 C28 N6 . . 117.9(4) ?
C23 C28 N6 . . 122.5(3) ?
N6 C29 N5 . . 123.1(4) ?
N6 C29 H29 . . 118.4 ?
N5 C29 H29 . . 118.4 ?
C31 C30 C35 . . 117.8(3) ?
C31 C30 C21 . . 120.2(3) ?
C35 C30 C21 . . 122.0(3) ?
C30 C31 C32 . . 120.9(3) ?
C30 C31 H31 . . 119.6 ?
C32 C31 H31 . . 119.6 ?
C33 C32 C31 . . 120.4(4) ?
C33 C32 H32 . . 119.8 ?
C31 C32 H32 . . 119.8 ?
C34 C33 C32 . . 119.7(4) ?
C34 C33 H33 . . 120.2 ?
C32 C33 H33 . . 120.2 ?
C33 C34 C35 . . 120.5(4) ?
C33 C34 H34 . . 119.7 ?
C35 C34 H34 . . 119.7 ?
C30 C35 C34 . . 120.6(4) ?
C30 C35 H35 . . 119.7 ?
C34 C35 H35 . . 119.7 ?
O3 C36 O4 . . 124.6(4) ?
O3 C36 C20 . . 123.6(4) ?
O4 C36 C20 . . 111.8(3) ?
C38 C37 O4 . . 110.2(4) ?
C38 C37 H37A . . 109.6 ?
O4 C37 H37A . . 109.6 ?
C38 C37 H37B . . 109.6 ?
O4 C37 H37B . . 109.6 ?
H37A C37 H37B . . 108.1 ?
C37 C38 H38A . . 109.5 ?
C37 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C37 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
O1 C17 . 1.305(4) ?
O1 C18 . 1.455(5) ?
O2 C17 . 1.177(4) ?
O3 C36 . 1.193(4) ?
O4 C36 . 1.319(4) ?
O4 C37 . 1.453(5) ?
N1 C1 . 1.328(4) ?
N1 N2 . 1.349(4) ?
N2 C3 . 1.382(4) ?
N2 C10 . 1.382(4) ?
N3 C10 . 1.266(5) ?
N3 C9 . 1.392(4) ?
N4 C20 . 1.331(4) ?
N4 N5 . 1.355(4) ?
N5 C22 . 1.373(4) ?
N5 C29 . 1.374(4) ?
N6 C29 . 1.281(5) ?
N6 C28 . 1.401(5) ?
C1 C2 . 1.416(5) ?
C1 C17 . 1.470(5) ?
C2 C3 . 1.385(5) ?
C2 C11 . 1.482(5) ?
C3 C4 . 1.434(5) ?
C4 C5 . 1.386(5) ?
C4 C9 . 1.411(5) ?
C5 C6 . 1.364(5) ?
C5 H5 . 0.93 ?
C6 C7 . 1.390(6) ?
C6 H6 . 0.93 ?
C7 C8 . 1.356(5) ?
C7 H7 . 0.93 ?
C8 C9 . 1.400(5) ?
C8 H8 . 0.93 ?
C10 H10 . 0.93 ?
C11 C12 . 1.378(5) ?
C11 C16 . 1.379(5) ?
C12 C13 . 1.376(6) ?
C12 H12 . 0.93 ?
C13 C14 . 1.356(7) ?
C13 H13 . 0.93 ?
C14 C15 . 1.359(6) ?
C14 H14 . 0.93 ?
C15 C16 . 1.378(5) ?
C15 H15 . 0.93 ?
C16 H16 . 0.93 ?
C18 C19 . 1.436(6) ?
C18 H18A . 0.97 ?
C18 H18B . 0.97 ?
C19 H19A . 0.96 ?
C19 H19B . 0.96 ?
C19 H19C . 0.96 ?
C20 C21 . 1.405(5) ?
C20 C36 . 1.478(5) ?
C21 C22 . 1.376(4) ?
C21 C30 . 1.488(5) ?
C22 C23 . 1.438(5) ?
C23 C24 . 1.394(5) ?
C23 C28 . 1.400(5) ?
C24 C25 . 1.375(6) ?
C24 H24 . 0.93 ?
C25 C26 . 1.377(6) ?
C25 H25 . 0.93 ?
C26 C27 . 1.358(6) ?
C26 H26 . 0.93 ?
C27 C28 . 1.389(6) ?
C27 H27 . 0.93 ?
C29 H29 . 0.93 ?
C30 C31 . 1.371(5) ?
C30 C35 . 1.381(5) ?
C31 C32 . 1.382(5) ?
C31 H31 . 0.93 ?
C32 C33 . 1.358(5) ?
C32 H32 . 0.93 ?
C33 C34 . 1.350(6) ?
C33 H33 . 0.93 ?
C34 C35 . 1.385(6) ?
C34 H34 . 0.93 ?
C35 H35 . 0.93 ?
C37 C38 . 1.417(6) ?
C37 H37A . 0.97 ?
C37 H37B . 0.97 ?
C38 H38A . 0.96 ?
C38 H38B . 0.96 ?
C38 H38C . 0.96 ?
