#------------------------------------------------------------------------------
#$Date: 2022-01-06 23:57:20 +0200 (Thu, 06 Jan 2022) $
#$Revision: 271868 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/84/7158407.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_7158407
loop_
_publ_author_name
'Kuan, Tzu-Hsuan'
'Kotipalli, Trimurtulu'
'Chen, Cheng-Chun'
'Hou, Duen-Ren'
_publ_section_title
;
 Addition of benzyl ethers to alkynes: a metal-free synthesis of
 1H-isochromenes.
;
_journal_issue                   47
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              10390
_journal_page_last               10402
_journal_paper_doi               10.1039/d1ob01941d
_journal_volume                  19
_journal_year                    2021
_chemical_formula_sum            'C26 H21 Br2 Cl O'
_chemical_formula_weight         544.70
_chemical_name_systematic        19AU04
_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-2017/1
_audit_update_record
;
2021-03-05 deposited with the CCDC.	2021-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.6430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.6040(8)
_cell_length_b                   12.3733(4)
_cell_length_c                   20.0612(8)
_cell_measurement_reflns_used    265
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.7150
_cell_measurement_theta_min      1.9460
_cell_volume                     4576.9(3)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker D8 QUEST CMOS PHOTON II four-circle KAPPA diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1153
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            202295
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.309
_diffrn_reflns_theta_min         2.194
_exptl_absorpt_coefficient_mu    3.675
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6638
_exptl_absorpt_correction_type   'Numerical Mu Calculated'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       collumn
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.443
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.025
_refine_diff_density_max         2.722
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         11380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.0827
_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)+(0.1172P)²+10.2263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2047
_refine_ls_wR_factor_ref         0.2544
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5770
_reflns_number_total             11380
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob01941d2.cif
_cod_data_source_block           1_a
_cod_depositor_comments          'Adding full bibliography for 7158407.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7158407
_shelx_shelxl_version_number     2017/1
_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.
;
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
Br1 Br 0.29935(5) 0.53884(9) 0.34841(5) 0.0989(4) Uani 1 1 d . . . . .
Br2 Br 0.43857(4) 0.31524(7) 0.43148(3) 0.0695(3) Uani 1 1 d . . . . .
Br3 Br 0.20213(5) -0.28355(8) 0.16190(6) 0.0961(3) Uani 1 1 d . . . . .
Br4 Br 0.06518(4) -0.06226(6) 0.07309(3) 0.0633(2) Uani 1 1 d . . . . .
Cl1 Cl 0.67779(14) -0.1117(2) 0.46279(13) 0.0986(8) Uani 1 1 d . . . . .
Cl2 Cl -0.17162(13) 0.37272(18) 0.03885(11) 0.0886(7) Uani 1 1 d . . . . .
O1 O 0.4473(2) 0.2252(4) 0.1978(2) 0.0534(11) Uani 1 1 d . . . . .
O2 O 0.0500(2) 0.0343(4) 0.3063(2) 0.0526(10) Uani 1 1 d . . . . .
C1 C 0.3124(5) 0.4923(7) 0.2586(4) 0.082(2) Uani 1 1 d . . . . .
H1A H 0.265451 0.479304 0.232569 0.098 Uiso 1 1 calc R U . . .
H1AB H 0.336384 0.549043 0.236408 0.098 Uiso 1 1 calc R U . . .
C2 C 0.3575(4) 0.3899(6) 0.2609(4) 0.0666(19) Uani 1 1 d . . . . .
H2A H 0.339063 0.338454 0.290960 0.080 Uiso 1 1 calc R U . . .
H2AB H 0.352587 0.357904 0.216405 0.080 Uiso 1 1 calc R U . . .
C3 C 0.4365(3) 0.4103(5) 0.2845(3) 0.0536(15) Uani 1 1 d . . . . .
H3A H 0.440515 0.455817 0.324165 0.064 Uiso 1 1 calc R U . . .
H3AB H 0.457061 0.449715 0.249748 0.064 Uiso 1 1 calc R U . . .
C4 C 0.4809(3) 0.3084(5) 0.3012(3) 0.0446(13) Uani 1 1 d . . . . .
C5 C 0.4892(3) 0.2599(5) 0.3612(3) 0.0469(14) Uani 1 1 d . . . . .
C6 C 0.5352(3) 0.1664(5) 0.3840(3) 0.0449(13) Uani 1 1 d . . . . .
C7 C 0.6098(3) 0.1719(6) 0.3872(3) 0.0580(17) Uani 1 1 d . . . . .
H7 H 0.630819 0.234383 0.372673 0.070 Uiso 1 1 calc R U . . .
C8 C 0.6536(4) 0.0876(6) 0.4112(4) 0.0673(19) Uani 1 1 d . . . . .
H8 H 0.703746 0.093242 0.413786 0.081 Uiso 1 1 calc R U . . .
C9 C 0.6224(4) -0.0049(6) 0.4313(3) 0.0564(16) Uani 1 1 d . . . . .
C10 C 0.5491(4) -0.0147(6) 0.4286(4) 0.0668(19) Uani 1 1 d . . . . .
H10 H 0.528662 -0.078539 0.441701 0.080 Uiso 1 1 calc R U . . .
C11 C 0.5060(4) 0.0715(6) 0.4063(4) 0.0664(19) Uani 1 1 d . . . . .
H11 H 0.456096 0.066323 0.406036 0.080 Uiso 1 1 calc R U . . .
C12 C 0.5107(3) 0.2537(5) 0.2438(3) 0.0473(14) Uani 1 1 d . . . . .
H12 H 0.534682 0.186831 0.260803 0.057 Uiso 1 1 calc R U . . .
C13 C 0.5636(3) 0.3180(5) 0.2081(3) 0.0482(14) Uani 1 1 d . . . . .
C14 C 0.6055(4) 0.4020(6) 0.2366(4) 0.0620(17) Uani 1 1 d . . . . .
H14 H 0.600584 0.424584 0.279985 0.074 Uiso 1 1 calc R U . . .
C15 C 0.6552(4) 0.4535(7) 0.2013(4) 0.071(2) Uani 1 1 d . . . . .
H15 H 0.682475 0.511525 0.220210 0.086 Uiso 1 1 calc R U . . .
C16 C 0.6633(4) 0.4173(7) 0.1378(4) 0.076(2) Uani 1 1 d . . . . .
H16 H 0.697216 0.450102 0.114266 0.091 Uiso 1 1 calc R U . . .
C17 C 0.6219(4) 0.3328(7) 0.1085(4) 0.067(2) Uani 1 1 d . . . . .
H17 H 0.627886 0.309587 0.065506 0.080 Uiso 1 1 calc R U . . .
C18 C 0.5709(3) 0.2820(5) 0.1435(3) 0.0494(14) Uani 1 1 d . . . . .
C19 C 0.5227(4) 0.1977(6) 0.1144(3) 0.0554(16) Uani 1 1 d . . . . .
H19 H 0.534005 0.160206 0.076952 0.066 Uiso 1 1 calc R U . . .
C20 C 0.4619(3) 0.1726(5) 0.1404(3) 0.0486(14) Uani 1 1 d . . . . .
C21 C 0.4021(4) 0.1035(5) 0.1128(3) 0.0528(15) Uani 1 1 d . . . . .
C22 C 0.3348(4) 0.1126(6) 0.1342(4) 0.0634(18) Uani 1 1 d . . . . .
H22 H 0.327335 0.165415 0.165557 0.076 Uiso 1 1 calc R U . . .
C23 C 0.2781(5) 0.0447(7) 0.1098(4) 0.085(2) Uani 1 1 d . . . . .
H23 H 0.233113 0.052754 0.124547 0.103 Uiso 1 1 calc R U . . .
C24 C 0.2879(6) -0.0342(7) 0.0641(4) 0.088(3) Uani 1 1 d . . . . .
H24 H 0.250119 -0.080126 0.047655 0.106 Uiso 1 1 calc R U . . .
C25 C 0.3563(6) -0.0443(7) 0.0424(4) 0.092(3) Uani 1 1 d . . . . .
H25 H 0.363881 -0.097630 0.011445 0.111 Uiso 1 1 calc R U . . .
C26 C 0.4114(5) 0.0225(6) 0.0661(3) 0.068(2) Uani 1 1 d . . . . .
H26 H 0.456285 0.014502 0.051082 0.081 Uiso 1 1 calc R U . . .
C27 C 0.1896(4) -0.2308(6) 0.2509(4) 0.073(2) Uani 1 1 d . . . . .
H27A H 0.166000 -0.285741 0.274763 0.088 Uiso 1 1 calc R U . . .
H27B H 0.236728 -0.215969 0.276258 0.088 Uiso 1 1 calc R U . . .
C28 C 0.1442(4) -0.1283(6) 0.2455(4) 0.0656(19) Uani 1 1 d . . . . .
H28A H 0.148168 -0.093839 0.289227 0.079 Uiso 1 1 calc R U . . .
H28B H 0.163168 -0.078708 0.214716 0.079 Uiso 1 1 calc R U . . .
C29 C 0.0658(3) -0.1499(5) 0.2212(3) 0.0504(15) Uani 1 1 d . . . . .
H29A H 0.044771 -0.187882 0.256197 0.060 Uiso 1 1 calc R U . . .
H29B H 0.062731 -0.197209 0.182361 0.060 Uiso 1 1 calc R U . . .
C30 C 0.0209(3) -0.0489(5) 0.2020(3) 0.0430(13) Uani 1 1 d . . . . .
C31 C 0.0139(3) -0.0040(5) 0.1415(3) 0.0430(13) Uani 1 1 d . . . . .
C32 C -0.0321(3) 0.0901(5) 0.1173(3) 0.0423(13) Uani 1 1 d . . . . .
C33 C -0.1069(3) 0.0807(6) 0.1064(3) 0.0554(16) Uani 1 1 d . . . . .
H33 H -0.128570 0.015662 0.115674 0.066 Uiso 1 1 calc R U . . .
C34 C -0.1497(4) 0.1672(6) 0.0818(4) 0.0643(19) Uani 1 1 d . . . . .
H34 H -0.199935 0.160176 0.074243 0.077 Uiso 1 1 calc R U . . .
C35 C -0.1178(4) 0.2626(6) 0.0689(3) 0.0541(16) Uani 1 1 d . . . . .
C36 C -0.0446(4) 0.2743(6) 0.0788(3) 0.0583(17) Uani 1 1 d . . . . .
H36 H -0.023615 0.339885 0.069579 0.070 Uiso 1 1 calc R U . . .
C37 C -0.0019(3) 0.1884(5) 0.1025(3) 0.0577(16) Uani 1 1 d . . . . .
H37 H 0.048241 0.196292 0.108741 0.069 Uiso 1 1 calc R U . . .
C38 C -0.0121(3) 0.0069(5) 0.2576(3) 0.0449(13) Uani 1 1 d . . . . .
H38 H -0.035248 0.073941 0.239847 0.054 Uiso 1 1 calc R U . . .
C39 C -0.0664(3) -0.0573(5) 0.2908(3) 0.0475(14) Uani 1 1 d . . . . .
C40 C -0.0764(3) -0.0237(5) 0.3558(3) 0.0513(15) Uani 1 1 d . . . . .
C41 C -0.1299(4) -0.0740(6) 0.3876(3) 0.0642(19) Uani 1 1 d . . . . .
H41 H -0.137905 -0.051635 0.430261 0.077 Uiso 1 1 calc R U . . .
C42 C -0.1709(4) -0.1566(7) 0.3559(4) 0.070(2) Uani 1 1 d . . . . .
H42 H -0.206262 -0.190035 0.377411 0.084 Uiso 1 1 calc R U . . .
C43 C -0.1596(4) -0.1899(6) 0.2925(4) 0.0676(19) Uani 1 1 d . . . . .
H43 H -0.186972 -0.246572 0.271959 0.081 Uiso 1 1 calc R U . . .
C44 C -0.1083(4) -0.1405(6) 0.2592(4) 0.0616(17) Uani 1 1 d . . . . .
H44 H -0.101781 -0.162423 0.216060 0.074 Uiso 1 1 calc R U . . .
C45 C -0.0289(4) 0.0605(5) 0.3874(3) 0.0556(16) Uani 1 1 d . . . . .
H45 H -0.041845 0.098396 0.424068 0.067 Uiso 1 1 calc R U . . .
C46 C 0.0338(3) 0.0838(5) 0.3637(3) 0.0464(14) Uani 1 1 d . . . . .
C47 C 0.0921(4) 0.1551(5) 0.3934(3) 0.0523(15) Uani 1 1 d . . . . .
C48 C 0.1592(4) 0.1518(6) 0.3709(4) 0.0658(18) Uani 1 1 d . . . . .
H48 H 0.167039 0.103225 0.337239 0.079 Uiso 1 1 calc R U . . .
C49 C 0.2153(5) 0.2200(7) 0.3977(4) 0.076(2) Uani 1 1 d . . . . .
H49 H 0.260317 0.215125 0.382511 0.091 Uiso 1 1 calc R U . . .
C50 C 0.2048(5) 0.2951(7) 0.4469(4) 0.081(2) Uani 1 1 d . . . . .
H50 H 0.241532 0.342508 0.463822 0.097 Uiso 1 1 calc R U . . .
C51 C 0.1374(6) 0.2972(7) 0.4701(4) 0.093(3) Uani 1 1 d . . . . .
H51 H 0.129561 0.344874 0.504232 0.111 Uiso 1 1 calc R U . . .
C52 C 0.0831(5) 0.2304(6) 0.4433(4) 0.075(2) Uani 1 1 d . . . . .
H52 H 0.038329 0.235105 0.458926 0.090 Uiso 1 1 calc R U . . .
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C20 O1 C12 114.6(4) . . ?
C46 O2 C38 115.2(4) . . ?
C2 C1 Br1 110.9(6) . . ?
C3 C2 C1 112.5(6) . . ?
C2 C3 C4 114.2(6) . . ?
C5 C4 C12 118.6(5) . . ?
C5 C4 C3 124.4(5) . . ?
C12 C4 C3 116.7(5) . . ?
C4 C5 C6 128.6(5) . . ?
C4 C5 Br2 119.5(5) . . ?
C6 C5 Br2 111.9(4) . . ?
C7 C6 C11 117.3(6) . . ?
C7 C6 C5 120.9(5) . . ?
C11 C6 C5 121.8(6) . . ?
C8 C7 C6 121.7(6) . . ?
C9 C8 C7 119.0(6) . . ?
C10 C9 C8 121.6(6) . . ?
C10 C9 Cl1 119.2(5) . . ?
C8 C9 Cl1 119.2(6) . . ?
C9 C10 C11 118.8(7) . . ?
C10 C11 C6 121.6(6) . . ?
O1 C12 C4 104.4(5) . . ?
O1 C12 C13 110.6(5) . . ?
C4 C12 C13 117.0(5) . . ?
C14 C13 C18 120.4(6) . . ?
C14 C13 C12 124.5(6) . . ?
C18 C13 C12 115.0(6) . . ?
C13 C14 C15 120.8(7) . . ?
C16 C15 C14 118.9(8) . . ?
C15 C16 C17 121.1(7) . . ?
C16 C17 C18 120.1(7) . . ?
C13 C18 C17 118.6(6) . . ?
C13 C18 C19 118.2(6) . . ?
C17 C18 C19 123.0(6) . . ?
C20 C19 C18 121.2(5) . . ?
C19 C20 O1 118.9(6) . . ?
C19 C20 C21 129.0(6) . . ?
O1 C20 C21 111.7(5) . . ?
C22 C21 C26 117.7(7) . . ?
C22 C21 C20 120.9(6) . . ?
C26 C21 C20 121.3(7) . . ?
C21 C22 C23 121.3(7) . . ?
C24 C23 C22 120.4(9) . . ?
C23 C24 C25 118.6(8) . . ?
C26 C25 C24 120.8(8) . . ?
C25 C26 C21 121.2(8) . . ?
C28 C27 Br3 110.3(5) . . ?
C29 C28 C27 112.5(6) . . ?
C28 C29 C30 114.4(5) . . ?
C31 C30 C38 119.0(5) . . ?
C31 C30 C29 124.0(5) . . ?
C38 C30 C29 116.8(5) . . ?
C30 C31 C32 127.6(5) . . ?
C30 C31 Br4 120.1(4) . . ?
C32 C31 Br4 112.3(4) . . ?
C33 C32 C37 117.8(6) . . ?
C33 C32 C31 120.5(5) . . ?
C37 C32 C31 121.6(5) . . ?
C32 C33 C34 120.7(6) . . ?
C35 C34 C33 119.5(6) . . ?
C36 C35 C34 121.3(6) . . ?
C36 C35 Cl2 119.0(5) . . ?
C34 C35 Cl2 119.7(5) . . ?
C35 C36 C37 119.4(6) . . ?
C36 C37 C32 121.3(6) . . ?
O2 C38 C39 110.3(5) . . ?
O2 C38 C30 103.8(4) . . ?
C39 C38 C30 116.6(5) . . ?
C44 C39 C40 120.5(6) . . ?
C44 C39 C38 123.8(5) . . ?
C40 C39 C38 115.6(6) . . ?
C41 C40 C39 118.8(6) . . ?
C41 C40 C45 123.2(6) . . ?
C39 C40 C45 117.9(6) . . ?
C42 C41 C40 120.3(6) . . ?
C41 C42 C43 120.2(7) . . ?
C44 C43 C42 121.0(7) . . ?
C43 C44 C39 119.2(6) . . ?
C46 C45 C40 120.2(5) . . ?
C45 C46 O2 119.8(6) . . ?
C45 C46 C47 128.0(6) . . ?
O2 C46 C47 112.1(5) . . ?
C48 C47 C52 116.9(7) . . ?
C48 C47 C46 120.2(6) . . ?
C52 C47 C46 122.8(7) . . ?
C47 C48 C49 121.3(7) . . ?
C50 C49 C48 120.7(8) . . ?
C49 C50 C51 117.9(8) . . ?
C52 C51 C50 120.7(8) . . ?
C51 C52 C47 122.4(8) . . ?
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
Br1 C1 1.938(9) . ?
Br2 C5 1.922(5) . ?
Br3 C27 1.944(8) . ?
Br4 C31 1.914(5) . ?
Cl1 C9 1.742(7) . ?
Cl2 C35 1.750(7) . ?
O1 C20 1.380(7) . ?
O1 C12 1.441(7) . ?
O2 C46 1.373(7) . ?
O2 C38 1.450(7) . ?
C1 C2 1.517(10) . ?
C2 C3 1.504(9) . ?
C3 C4 1.520(8) . ?
C4 C5 1.336(8) . ?
C4 C12 1.502(8) . ?
C5 C6 1.474(9) . ?
C6 C7 1.383(8) . ?
C6 C11 1.393(9) . ?
C7 C8 1.371(9) . ?
C8 C9 1.368(10) . ?
C9 C10 1.363(10) . ?
C10 C11 1.373(10) . ?
C12 C13 1.517(9) . ?
C13 C14 1.377(9) . ?
C13 C18 1.395(8) . ?
C14 C15 1.392(10) . ?
C15 C16 1.377(11) . ?
C16 C17 1.382(11) . ?
C17 C18 1.401(9) . ?
C18 C19 1.448(10) . ?
C19 C20 1.345(9) . ?
C20 C21 1.453(9) . ?
C21 C22 1.380(10) . ?
C21 C26 1.398(9) . ?
C22 C23 1.386(11) . ?
C23 C24 1.368(12) . ?
C24 C25 1.403(14) . ?
C25 C26 1.353(12) . ?
C27 C28 1.520(9) . ?
C28 C29 1.498(9) . ?
C29 C30 1.524(8) . ?
C30 C31 1.324(8) . ?
C30 C38 1.511(7) . ?
C31 C32 1.487(8) . ?
C32 C33 1.384(8) . ?
C32 C37 1.389(9) . ?
C33 C34 1.386(9) . ?
C34 C35 1.362(10) . ?
C35 C36 1.356(9) . ?
C36 C37 1.374(9) . ?
C38 C39 1.508(8) . ?
C39 C44 1.392(9) . ?
C39 C40 1.405(8) . ?
C40 C41 1.398(9) . ?
C40 C45 1.456(10) . ?
C41 C42 1.379(10) . ?
C42 C43 1.380(11) . ?
C43 C44 1.379(10) . ?
C45 C46 1.348(9) . ?
C46 C47 1.462(9) . ?
C47 C48 1.383(10) . ?
C47 C52 1.395(9) . ?
C48 C49 1.393(11) . ?
C49 C50 1.388(12) . ?
C50 C51 1.394(13) . ?
C51 C52 1.359(12) . ?
