# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_wh12
_database_code_depnum_ccdc_archive 'CCDC 1973902'
loop_
_audit_author_name
_audit_author_address
'He Wang'
;School of Chemistry and Materials Science, Liaoning Shihua University
China
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;
_chemical_name_systematic        
'ethyl 1-phenylpyrazolo[1,5-c]quinazoline-2-carboxylate'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H30 N6 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         634.68

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.346(2)
_cell_length_b                   12.963(3)
_cell_length_c                   13.931(4)
_cell_angle_alpha                104.993(9)
_cell_angle_beta                 99.436(10)
_cell_angle_gamma                97.900(9)
_cell_volume                     1579.3(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5283
_cell_measurement_theta_min      2.2494
_cell_measurement_theta_max      22.5206
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.260
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664

_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            18650
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_av_unetI/netI     0.1032
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_full        25.19
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             5598
_reflns_number_gt                2968
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1647
_refine_ls_R_factor_gt           0.0818
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.2228
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_number_reflns         5598
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1117P)²+0.2711P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.551
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 ?

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 ?

