#------------------------------------------------------------------------------
#$Date: 2021-06-05 22:19:09 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266128 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/05/7060512.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_7060512
loop_
_publ_author_name
'Moshkina, Tatyana N.'
'Nosova, Emiliya V.'
'Lipunova, Galina N.'
'Zhilina, Ekaterina F.'
'Slepukhin, Pavel A.'
'Nikonov, Igor L.'
'Charushin, Valery N.'
_publ_section_title
;
 The Rh(iii)-catalysed C--H/N--H annulation of 2-thienyl- and
 2-phenyl-quinazolin-4(3H)-ones with diphenylacetylene
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8456
_journal_page_last               8466
_journal_paper_doi               10.1039/D1NJ00935D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C45 H28 F6 N2 O2'
_chemical_formula_sum            'C45 H28 F6 N2 O2'
_chemical_formula_weight         742.69
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-03-23 deposited with the CCDC.	2021-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                66.069(12)
_cell_angle_beta                 86.317(10)
_cell_angle_gamma                85.015(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8731(13)
_cell_length_b                   12.7566(16)
_cell_length_c                   14.5064(19)
_cell_measurement_reflns_used    1295
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.8820
_cell_measurement_theta_min      3.5650
_cell_volume                     1831.2(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_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  0.0732
_diffrn_reflns_av_sigmaI/netI    0.1393
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12914
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.38a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         7267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1986
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1826
_reflns_number_gt                2594
_reflns_number_total             7267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1nj00935d2.cif
_cod_data_source_block           exp_704
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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 7060512--7060514.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7060512
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.4452(4) 0.4389(4) 0.3969(2) 0.1548(18) Uani 1 1 d . . .
F2 F 0.6138(4) 0.5036(4) 0.4078(2) 0.1529(18) Uani 1 1 d . . .
F3 F 0.6148(4) 0.3541(4) 0.3776(2) 0.1470(17) Uani 1 1 d . . .
F4 F 0.5203(4) 0.3828(4) 0.1999(3) 0.1537(17) Uani 1 1 d . . .
F5 F 0.5016(4) 0.5513(3) 0.0902(2) 0.1504(17) Uani 1 1 d . . .
F6 F 0.3678(4) 0.4899(4) 0.2095(3) 0.1655(18) Uani 1 1 d . . .
N1 N 0.8512(3) 0.8564(3) 0.0664(2) 0.0482(8) Uani 1 1 d . . .
N2 N 0.8671(3) 0.8138(3) 0.2374(2) 0.0531(9) Uani 1 1 d . . .
O1 O 0.6466(3) 0.7300(3) 0.1299(2) 0.0741(9) Uani 1 1 d . . .
O2 O 0.6823(3) 0.5404(3) 0.21378(19) 0.0712(9) Uani 1 1 d . . .
C1 C 0.8502(6) 0.6483(5) 0.4572(4) 0.119(2) Uani 1 1 d . . .
H1A H 0.7910 0.6273 0.4255 0.143 Uiso 1 1 calc R . .
C2 C 0.8980(8) 0.5686(6) 0.5486(5) 0.149(3) Uani 1 1 d . . .
H2A H 0.8694 0.4952 0.5781 0.179 Uiso 1 1 calc R . .
C3 C 0.8245(4) 0.8860(3) 0.1499(3) 0.0469(10) Uani 1 1 d . . .
C4 C 0.7242(4) 1.0167(4) 0.2190(3) 0.0510(11) Uani 1 1 d . . .
C5 C 0.7537(4) 0.9894(3) 0.1337(2) 0.0447(10) Uani 1 1 d . . .
C6 C 0.8380(4) 0.8412(4) 0.3191(2) 0.0494(10) Uani 1 1 d . . .
C7 C 0.7682(4) 0.9371(4) 0.3141(3) 0.0512(11) Uani 1 1 d . . .
C8 C 0.5578(7) 0.4552(6) 0.3596(4) 0.0946(19) Uani 1 1 d . . .
C9 C 0.7420(4) 1.0273(3) -0.0468(2) 0.0480(10) Uani 1 1 d . . .
C10 C 0.7100(4) 1.0624(4) 0.0363(3) 0.0490(10) Uani 1 1 d . . .
C11 C 0.9126(4) 0.7461(4) 0.0850(2) 0.0497(10) Uani 1 1 d . . .
C12 C 0.4886(7) 0.4886(6) 0.1862(5) 0.0991(19) Uani 1 1 d . . .
C13 C 0.6976(4) 1.1014(3) -0.1494(2) 0.0518(11) Uani 1 1 d . . .
C14 C 0.8064(4) 0.9274(4) -0.0286(2) 0.0478(10) Uani 1 1 d . . .
C15 C 0.8294(4) 0.8790(3) -0.1077(2) 0.0510(11) Uani 1 1 d . . .
C16 C 0.7272(4) 0.9548(4) 0.4088(3) 0.0554(11) Uani 1 1 d . . .
C17 C 0.6388(4) 1.1623(4) 0.0246(3) 0.0584(12) Uani 1 1 d . . .
C18 C 0.8508(4) 0.6451(4) 0.1253(2) 0.0503(10) Uani 1 1 d . . .
C19 C 0.8903(4) 0.7552(4) 0.4153(3) 0.0580(12) Uani 1 1 d . . .
C20 C 0.6498(5) 1.1183(4) 0.2019(3) 0.0636(13) Uani 1 1 d . . .
C21 C 0.6095(5) 1.1883(4) 0.1086(3) 0.0654(13) Uani 1 1 d . . .
C22 C 1.0356(5) 0.7421(5) 0.0571(3) 0.0700(13) Uani 1 1 d . . .
H22A H 1.0769 0.8095 0.0307 0.084 Uiso 1 1 calc R . .
C23 C 0.5790(4) 1.0997(4) -0.1747(3) 0.0651(13) Uani 1 1 d . . .
H23A H 0.5261 1.0503 -0.1271 0.078 Uiso 1 1 calc R . .
C24 C 0.7173(5) 0.6486(4) 0.1545(3) 0.0569(12) Uani 1 1 d . . .
C25 C 0.7479(4) 0.8084(4) -0.1162(3) 0.0615(13) Uani 1 1 d . . .
H25A H 0.6791 0.7895 -0.0725 0.074 Uiso 1 1 calc R . .
C27 C 0.7737(4) 1.1762(4) -0.2228(3) 0.0739(15) Uani 1 1 d . . .
H27A H 0.8549 1.1798 -0.2082 0.089 Uiso 1 1 calc R . .
C28 C 0.6522(4) 0.8773(4) 0.4807(3) 0.0689(14) Uani 1 1 d . . .
H28A H 0.6270 0.8153 0.4702 0.083 Uiso 1 1 calc R . .
C29 C 0.9449(6) 0.8595(6) -0.2454(4) 0.122(2) Uani 1 1 d . . .
H29A H 1.0123 0.8789 -0.2905 0.147 Uiso 1 1 calc R . .
C30 C 0.9160(5) 0.5427(4) 0.1347(3) 0.0667(13) Uani 1 1 d . . .
H30A H 0.8760 0.4747 0.1612 0.080 Uiso 1 1 calc R . .
C31 C 0.5579(4) 0.5313(4) 0.2483(3) 0.0665(13) Uani 1 1 d . . .
H31A H 0.5221 0.6079 0.2395 0.080 Uiso 1 1 calc R . .
C32 C 0.5360(5) 1.1688(4) -0.2683(3) 0.0750(14) Uani 1 1 d . . .
H32A H 0.4549 1.1653 -0.2832 0.090 Uiso 1 1 calc R . .
C33 C 1.0984(5) 0.6398(6) 0.0678(4) 0.0887(17) Uani 1 1 d . . .
H33A H 1.1818 0.6382 0.0491 0.106 Uiso 1 1 calc R . .
C34 C 0.6146(5) 0.8921(5) 0.5682(3) 0.0851(17) Uani 1 1 d . . .
H34A H 0.5639 0.8396 0.6155 0.102 Uiso 1 1 calc R . .
C35 C 0.7306(6) 1.2451(4) -0.3169(3) 0.0883(18) Uani 1 1 d . . .
H35A H 0.7829 1.2939 -0.3657 0.106 Uiso 1 1 calc R . .
C36 C 0.9295(5) 0.9046(5) -0.1731(3) 0.0907(18) Uani 1 1 d . . .
H36A H 0.9871 0.9523 -0.1689 0.109 Uiso 1 1 calc R . .
C37 C 1.0384(5) 0.5405(5) 0.1057(3) 0.0835(15) Uani 1 1 d . . .
H37A H 1.0805 0.4714 0.1118 0.100 Uiso 1 1 calc R . .
C38 C 0.7233(5) 1.0587(5) 0.5158(4) 0.0939(18) Uani 1 1 d . . .
H38A H 0.7474 1.1205 0.5271 0.113 Uiso 1 1 calc R . .
C39 C 0.7618(5) 1.0453(4) 0.4276(3) 0.0827(17) Uani 1 1 d . . .
H39A H 0.8118 1.0985 0.3804 0.099 Uiso 1 1 calc R . .
C40 C 0.9866(7) 0.5986(6) 0.5947(4) 0.114(2) Uani 1 1 d . . .
H40A H 1.0186 0.5462 0.6554 0.137 Uiso 1 1 calc R . .
C41 C 0.6102(6) 1.2420(4) -0.3390(3) 0.0795(16) Uani 1 1 d . . .
H41A H 0.5803 1.2897 -0.4021 0.095 Uiso 1 1 calc R . .
C42 C 0.6497(5) 0.9802(5) 0.5861(3) 0.0829(16) Uani 1 1 d . . .
H42A H 0.6244 0.9882 0.6456 0.099 Uiso 1 1 calc R . .
C43 C 0.7665(5) 0.7649(4) -0.1889(3) 0.0826(16) Uani 1 1 d . . .
H43A H 0.7093 0.7177 -0.1944 0.099 Uiso 1 1 calc R . .
C44 C 0.8660(6) 0.7892(5) -0.2523(4) 0.0966(19) Uani 1 1 d . . .
H44A H 0.8793 0.7575 -0.3000 0.116 Uiso 1 1 calc R . .
C45 C 0.9783(5) 0.7834(5) 0.4627(3) 0.0856(17) Uani 1 1 d . . .
H45A H 1.0061 0.8572 0.4349 0.103 Uiso 1 1 calc R . .
C26 C 1.0260(6) 0.7037(7) 0.5510(4) 0.107(2) Uani 1 1 d . . .
H26A H 1.0875 0.7240 0.5811 0.129 Uiso 1 1 calc R . .
H20 H 0.621(3) 1.134(3) 0.261(2) 0.065(11) Uiso 1 1 d . . .
H17 H 0.602(3) 1.217(3) -0.043(2) 0.047(10) Uiso 1 1 d . . .
H21 H 0.549(5) 1.261(5) 0.090(3) 0.13(2) Uiso 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'
F F 0.0171 0.0103 '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
C14 N1 C3 120.5(3) . . ?
C14 N1 C11 121.3(3) . . ?
C3 N1 C11 117.8(3) . . ?
C3 N2 C6 117.0(4) . . ?
C24 O2 C31 116.6(4) . . ?
C19 C1 C2 119.8(5) . . ?
C19 C1 H1A 120.1 . . ?
C2 C1 H1A 120.1 . . ?
C40 C2 C1 120.2(6) . . ?
C40 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
N2 C3 C5 124.9(3) . . ?
N2 C3 N1 117.1(4) . . ?
C5 C3 N1 118.0(3) . . ?
C20 C4 C7 125.8(3) . . ?
C20 C4 C5 116.7(4) . . ?
C7 C4 C5 117.5(4) . . ?
C3 C5 C4 117.5(3) . . ?
C3 C5 C10 121.2(3) . . ?
C4 C5 C10 121.2(4) . . ?
C7 C6 N2 123.9(3) . . ?
C7 C6 C19 122.5(3) . . ?
N2 C6 C19 113.6(4) . . ?
C6 C7 C4 119.1(3) . . ?
C6 C7 C16 121.0(3) . . ?
C4 C7 C16 119.6(4) . . ?
F1 C8 F2 108.1(6) . . ?
F1 C8 F3 107.9(5) . . ?
F2 C8 F3 108.1(6) . . ?
F1 C8 C31 111.0(6) . . ?
F2 C8 C31 109.8(5) . . ?
F3 C8 C31 111.9(5) . . ?
C14 C9 C10 119.5(3) . . ?
C14 C9 C13 121.2(3) . . ?
C10 C9 C13 119.3(4) . . ?
C17 C10 C5 119.1(3) . . ?
C17 C10 C9 123.0(4) . . ?
C5 C10 C9 117.9(4) . . ?
C22 C11 C18 119.7(4) . . ?
C22 C11 N1 117.9(4) . . ?
C18 C11 N1 122.3(4) . . ?
F4 C12 F5 107.3(6) . . ?
F4 C12 F6 104.9(5) . . ?
F5 C12 F6 107.2(6) . . ?
F4 C12 C31 113.9(6) . . ?
F5 C12 C31 112.0(5) . . ?
F6 C12 C31 111.0(5) . . ?
C23 C13 C27 117.3(4) . . ?
C23 C13 C9 121.0(3) . . ?
C27 C13 C9 121.7(4) . . ?
C9 C14 N1 122.8(3) . . ?
C9 C14 C15 122.3(3) . . ?
N1 C14 C15 114.8(4) . . ?
C25 C15 C36 118.1(4) . . ?
C25 C15 C14 119.7(3) . . ?
C36 C15 C14 122.2(4) . . ?
C39 C16 C28 117.7(3) . . ?
C39 C16 C7 122.7(3) . . ?
C28 C16 C7 119.6(3) . . ?
C10 C17 C21 119.5(4) . . ?
C10 C17 H17 123(2) . . ?
C21 C17 H17 118(2) . . ?
C30 C18 C11 118.4(4) . . ?
C30 C18 C24 121.4(4) . . ?
C11 C18 C24 120.2(4) . . ?
C1 C19 C45 119.0(4) . . ?
C1 C19 C6 120.2(4) . . ?
C45 C19 C6 120.8(4) . . ?
C21 C20 C4 121.9(4) . . ?
C21 C20 H20 120(2) . . ?
C4 C20 H20 118(2) . . ?
C20 C21 C17 121.7(5) . . ?
C20 C21 H21 127(3) . . ?
C17 C21 H21 111(3) . . ?
C33 C22 C11 120.9(5) . . ?
C33 C22 H22A 119.6 . . ?
C11 C22 H22A 119.6 . . ?
C13 C23 C32 121.9(4) . . ?
C13 C23 H23A 119.1 . . ?
C32 C23 H23A 119.1 . . ?
O1 C24 O2 122.2(5) . . ?
O1 C24 C18 127.2(4) . . ?
O2 C24 C18 110.6(4) . . ?
C15 C25 C43 120.4(4) . . ?
C15 C25 H25A 119.8 . . ?
C43 C25 H25A 119.8 . . ?
C35 C27 C13 120.8(4) . . ?
C35 C27 H27A 119.6 . . ?
C13 C27 H27A 119.6 . . ?
C16 C28 C34 120.2(4) . . ?
C16 C28 H28A 119.9 . . ?
C34 C28 H28A 119.9 . . ?
C44 C29 C36 121.8(5) . . ?
C44 C29 H29A 119.1 . . ?
C36 C29 H29A 119.1 . . ?
C37 C30 C18 121.2(5) . . ?
C37 C30 H30A 119.4 . . ?
C18 C30 H30A 119.4 . . ?
O2 C31 C12 109.1(4) . . ?
O2 C31 C8 107.0(4) . . ?
C12 C31 C8 114.7(5) . . ?
O2 C31 H31A 108.6 . . ?
C12 C31 H31A 108.6 . . ?
C8 C31 H31A 108.6 . . ?
C41 C32 C23 120.6(5) . . ?
C41 C32 H32A 119.7 . . ?
C23 C32 H32A 119.7 . . ?
C37 C33 C22 120.0(5) . . ?
C37 C33 H33A 120.0 . . ?
C22 C33 H33A 120.0 . . ?
C42 C34 C28 121.6(4) . . ?
C42 C34 H34A 119.2 . . ?
C28 C34 H34A 119.2 . . ?
C41 C35 C27 120.2(4) . . ?
C41 C35 H35A 119.9 . . ?
C27 C35 H35A 119.9 . . ?
C15 C36 C29 119.8(4) . . ?
C15 C36 H36A 120.1 . . ?
C29 C36 H36A 120.1 . . ?
C33 C37 C30 119.9(5) . . ?
C33 C37 H37A 120.1 . . ?
C30 C37 H37A 120.1 . . ?
C42 C38 C39 119.9(4) . . ?
C42 C38 H38A 120.1 . . ?
C39 C38 H38A 120.1 . . ?
C16 C39 C38 121.3(4) . . ?
C16 C39 H39A 119.4 . . ?
C38 C39 H39A 119.4 . . ?
C26 C40 C2 118.7(6) . . ?
C26 C40 H40A 120.6 . . ?
C2 C40 H40A 120.6 . . ?
C32 C41 C35 119.3(4) . . ?
C32 C41 H41A 120.4 . . ?
C35 C41 H41A 120.4 . . ?
C34 C42 C38 119.3(4) . . ?
C34 C42 H42A 120.3 . . ?
C38 C42 H42A 120.3 . . ?
C44 C43 C25 121.2(5) . . ?
C44 C43 H43A 119.4 . . ?
C25 C43 H43A 119.4 . . ?
C29 C44 C43 118.6(5) . . ?
C29 C44 H44A 120.7 . . ?
C43 C44 H44A 120.7 . . ?
C19 C45 C26 120.4(5) . . ?
C19 C45 H45A 119.8 . . ?
C26 C45 H45A 119.8 . . ?
C40 C26 C45 121.8(6) . . ?
C40 C26 H26A 119.1 . . ?
C45 C26 H26A 119.1 . . ?
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
F1 C8 1.305(7) . ?
F2 C8 1.308(6) . ?
F3 C8 1.313(8) . ?
F4 C12 1.299(7) . ?
F5 C12 1.300(6) . ?
F6 C12 1.335(7) . ?
N1 C14 1.397(4) . ?
N1 C3 1.414(4) . ?
N1 C11 1.433(5) . ?
N2 C3 1.314(4) . ?
N2 C6 1.379(4) . ?
O1 C24 1.180(5) . ?
O2 C24 1.369(4) . ?
O2 C31 1.410(5) . ?
C1 C19 1.348(6) . ?
C1 C2 1.402(7) . ?
C1 H1A 0.9300 . ?
C2 C40 1.369(8) . ?
C2 H2A 0.9300 . ?
C3 C5 1.409(5) . ?
C4 C20 1.407(6) . ?
C4 C7 1.424(5) . ?
C4 C5 1.425(5) . ?
C5 C10 1.425(5) . ?
C6 C7 1.360(6) . ?
C6 C19 1.491(5) . ?
C7 C16 1.514(5) . ?
C8 C31 1.509(6) . ?
C9 C14 1.334(5) . ?
C9 C10 1.460(5) . ?
C9 C13 1.488(5) . ?
C10 C17 1.386(6) . ?
C11 C22 1.375(6) . ?
C11 C18 1.394(5) . ?
C12 C31 1.495(6) . ?
C13 C23 1.367(5) . ?
C13 C27 1.389(5) . ?
C14 C15 1.507(5) . ?
C15 C25 1.362(5) . ?
C15 C36 1.367(5) . ?
C16 C39 1.375(5) . ?
C16 C28 1.387(5) . ?
C17 C21 1.398(5) . ?
C17 H17 1.03(3) . ?
C18 C30 1.390(6) . ?
C18 C24 1.487(6) . ?
C19 C45 1.365(5) . ?
C20 C21 1.360(6) . ?
C20 H20 0.98(4) . ?
C21 H21 1.04(6) . ?
C22 C33 1.373(7) . ?
C22 H22A 0.9300 . ?
C23 C32 1.370(5) . ?
C23 H23A 0.9300 . ?
C25 C43 1.375(6) . ?
C25 H25A 0.9300 . ?
C27 C35 1.376(6) . ?
C27 H27A 0.9300 . ?
C28 C34 1.388(5) . ?
C28 H28A 0.9300 . ?
C29 C44 1.330(7) . ?
C29 C36 1.382(6) . ?
C29 H29A 0.9300 . ?
C30 C37 1.371(6) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9800 . ?
C32 C41 1.350(6) . ?
C32 H32A 0.9300 . ?
C33 C37 1.366(6) . ?
C33 H33A 0.9300 . ?
C34 C42 1.343(6) . ?
C34 H34A 0.9300 . ?
C35 C41 1.375(6) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 C42 1.374(6) . ?
C38 C39 1.392(5) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 C26 1.326(7) . ?
C40 H40A 0.9300 . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C44 1.346(7) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C45 C26 1.372(7) . ?
C45 H45A 0.9300 . ?
C26 H26A 0.9300 . ?
