#------------------------------------------------------------------------------
#$Date: 2021-03-04 04:52:52 +0200 (Thu, 04 Mar 2021) $
#$Revision: 262443 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/03/1560318.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_1560318
loop_
_publ_author_name
'Tian, Minggang'
'Sun, Jie'
'Dong, Baoli'
'Ma, Yanyan'
'Lin, Weiying'
_publ_section_title
;
 Dual-Emissive Probe for Reversible Visualization of ΔΨₘ
 Revealing Voltage Heterogeneity in a Single Mitochondrion.
;
_journal_issue                   7
_journal_name_full               'Analytical chemistry'
_journal_page_first              3493
_journal_page_last               3501
_journal_paper_doi               10.1021/acs.analchem.0c04819
_journal_volume                  93
_journal_year                    2021
_chemical_formula_sum            'C28 H29 I N O'
_chemical_formula_weight         522.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.158(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.3573(4)
_cell_length_b                   11.0456(2)
_cell_length_c                   24.5490(4)
_cell_measurement_reflns_used    10389
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      76.4640
_cell_measurement_theta_min      4.6070
_cell_volume                     5149.68(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16054
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.072
_diffrn_reflns_theta_max         67.072
_diffrn_reflns_theta_min         4.631
_exptl_absorpt_coefficient_mu    9.898
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker, 2005)'
_exptl_crystal_colour            'clear light black'
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.268
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4530
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1543P)²+28.0848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2138
_refine_ls_wR_factor_ref         0.2366
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3969
_reflns_number_total             4530
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ac0c04819_si_002.cif
_cod_data_source_block           181212A
_cod_depositor_comments          'Adding full bibliography for 1560318.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1560318
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.637
_shelx_estimated_absorpt_t_max   0.827
_exptl_absorpt_special_details
;
about 3 hours for data collection, 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
I1 I 0.24507(3) 0.44406(4) 0.59349(2) 0.0585(3) Uani 1 1 d . . . . .
O1 O 0.5969(3) -0.1372(6) 0.2186(2) 0.0709(15) Uani 1 1 d . . . . .
N1 N 0.6732(3) 0.5004(5) 0.58639(19) 0.0388(11) Uani 1 1 d D . . . .
C1 C 0.6918(4) 0.5937(8) 0.7543(3) 0.0550(17) Uani 1 1 d . . . . .
H1 H 0.6949 0.6151 0.7922 0.066 Uiso 1 1 calc R U . . .
C2 C 0.6794(4) 0.6820(7) 0.7141(3) 0.0575(18) Uani 1 1 d . . . . .
H2 H 0.6745 0.7637 0.7249 0.069 Uiso 1 1 calc R U . . .
C3 C 0.6739(4) 0.6552(6) 0.6592(3) 0.0516(16) Uani 1 1 d . . . . .
H3 H 0.6658 0.7180 0.6323 0.062 Uiso 1 1 calc R U . . .
C4 C 0.6803(3) 0.5335(6) 0.6424(2) 0.0376(12) Uani 1 1 d . . . . .
C5 C 0.6997(4) 0.4767(7) 0.7405(3) 0.0501(15) Uani 1 1 d . . . . .
H5 H 0.7099 0.4169 0.7687 0.060 Uiso 1 1 calc R U . . .
C6 C 0.6928(3) 0.4430(5) 0.6835(3) 0.0391(13) Uani 1 1 d . . . . .
C7 C 0.6982(4) 0.3223(6) 0.6672(3) 0.0492(15) Uani 1 1 d . . . . .
H7 H 0.7082 0.2603 0.6944 0.059 Uiso 1 1 calc R U . . .
C8 C 0.6894(4) 0.2944(6) 0.6131(2) 0.0452(14) Uani 1 1 d . . . . .
H8 H 0.6927 0.2120 0.6029 0.054 Uiso 1 1 calc R U . . .
C9 C 0.6753(3) 0.3825(6) 0.5707(2) 0.0395(12) Uani 1 1 d . . . . .
C10 C 0.6600(3) 0.3492(6) 0.5124(2) 0.0421(13) Uani 1 1 d . . . . .
H10 H 0.6462 0.4111 0.4856 0.051 Uiso 1 1 calc R U . . .
C11 C 0.6645(3) 0.2346(6) 0.4946(2) 0.0413(13) Uani 1 1 d . . . . .
H11 H 0.6815 0.1761 0.5223 0.050 Uiso 1 1 calc R U . . .
C12 C 0.6466(3) 0.1907(6) 0.4385(3) 0.0419(13) Uani 1 1 d . . . . .
C13 C 0.6566(3) 0.0682(5) 0.4301(3) 0.0407(14) Uani 1 1 d . . . . .
H13 H 0.6747 0.0178 0.4609 0.049 Uiso 1 1 calc R U . . .
C14 C 0.6402(3) 0.0170(6) 0.3760(3) 0.0403(13) Uani 1 1 d . . . . .
C15 C 0.6512(4) -0.1084(7) 0.3660(3) 0.0548(16) Uani 1 1 d . . . . .
H15 H 0.6692 -0.1603 0.3963 0.066 Uiso 1 1 calc R U . . .
C16 C 0.6364(4) -0.1541(7) 0.3139(3) 0.0586(18) Uani 1 1 d . . . . .
H16 H 0.6445 -0.2374 0.3079 0.070 Uiso 1 1 calc R U . . .
C17 C 0.6089(4) -0.0783(7) 0.2683(3) 0.0537(17) Uani 1 1 d . . . . .
C18 C 0.5968(4) 0.0424(6) 0.2763(3) 0.0465(15) Uani 1 1 d . . . . .
H18 H 0.5779 0.0922 0.2454 0.056 Uiso 1 1 calc R U . . .
C19 C 0.6122(3) 0.0923(6) 0.3296(3) 0.0410(13) Uani 1 1 d . . . . .
C20 C 0.6008(3) 0.2167(6) 0.3402(3) 0.0475(14) Uani 1 1 d . . . . .
H20 H 0.5806 0.2679 0.3102 0.057 Uiso 1 1 calc R U . . .
C21 C 0.6182(4) 0.2643(6) 0.3925(3) 0.0477(15) Uani 1 1 d . . . . .
H21 H 0.6111 0.3481 0.3980 0.057 Uiso 1 1 calc R U . . .
C22 C 0.5730(5) -0.0640(9) 0.1701(4) 0.078(3) Uani 1 1 d . . . . .
H22A H 0.5666 -0.1152 0.1369 0.117 Uiso 1 1 d R U . . .
H22B H 0.6081 -0.0013 0.1676 0.117 Uiso 1 1 d R U . . .
H22C H 0.5281 -0.0257 0.1727 0.117 Uiso 1 1 d R U . . .
C23 C 0.6634(4) 0.6022(8) 0.5425(3) 0.0753(19) Uani 1 1 d D U . . .
H23A H 0.6805 0.6801 0.5600 0.090 Uiso 0.5 1 d R U P A 1
H23B H 0.6884 0.5852 0.5117 0.090 Uiso 0.5 1 d R U P A 1
C24 C 0.5835(6) 0.6087(14) 0.5239(5) 0.088(2) Uani 0.5 1 d D U P B 1
H24A H 0.5615 0.6534 0.5510 0.106 Uiso 0.5 1 calc R U P B 1
H24B H 0.5625 0.5270 0.5181 0.106 Uiso 0.5 1 calc R U P B 1
C25 C 0.5762(10) 0.6787(14) 0.4685(5) 0.099(2) Uani 0.5 1 d D U P B 1
H25A H 0.5389 0.7410 0.4649 0.119 Uiso 0.5 1 calc R U P B 1
H25B H 0.6211 0.7174 0.4646 0.119 Uiso 0.5 1 calc R U P B 1
C26 C 0.5560(15) 0.5760(16) 0.4258(5) 0.107(3) Uani 0.5 1 d D U P B 1
H26A H 0.5979 0.5423 0.4136 0.129 Uiso 0.5 1 calc R U P B 1
H26B H 0.5307 0.5099 0.4410 0.129 Uiso 0.5 1 calc R U P B 1
C27 C 0.5079(13) 0.642(2) 0.3786(7) 0.112(3) Uani 0.5 1 d D U P B 1
H27B H 0.5250 0.7253 0.3740 0.134 Uiso 0.5 1 calc R U P B 1
H27A H 0.4589 0.6458 0.3848 0.134 Uiso 0.5 1 calc R U P B 1
C28 C 0.5137(17) 0.562(2) 0.3290(6) 0.111(5) Uani 0.5 1 d D U P B 1
H28A H 0.5631 0.5401 0.3306 0.166 Uiso 0.5 1 calc R U P B 1
H28B H 0.4962 0.6069 0.2945 0.166 Uiso 0.5 1 calc R U P B 1
H28C H 0.4855 0.4889 0.3299 0.166 Uiso 0.5 1 calc R U P B 1
C29 C 0.5867(6) 0.6482(15) 0.5315(7) 0.089(2) Uani 0.5 1 d D U P B 2
H29A H 0.5549 0.5906 0.5080 0.107 Uiso 0.5 1 calc R U P B 2
H29B H 0.5700 0.6606 0.5668 0.107 Uiso 0.5 1 calc R U P B 2
C30 C 0.5908(11) 0.7675(15) 0.5015(9) 0.099(2) Uani 0.5 1 d D U P B 2
H30A H 0.6099 0.7573 0.4672 0.119 Uiso 0.5 1 calc R U P B 2
H30B H 0.6187 0.8288 0.5257 0.119 Uiso 0.5 1 calc R U P B 2
C31 C 0.5076(14) 0.7998(14) 0.4884(10) 0.108(3) Uani 0.5 1 d D U P B 2
H31A H 0.4851 0.7849 0.5207 0.129 Uiso 0.5 1 calc R U P B 2
H31B H 0.4818 0.7555 0.4556 0.129 Uiso 0.5 1 calc R U P B 2
C32 C 0.5144(9) 0.9354(15) 0.4767(13) 0.115(4) Uani 0.5 1 d D U P B 2
H32A H 0.5386 0.9586 0.4477 0.138 Uiso 0.5 1 d R U P B 2
H32B H 0.5344 0.9772 0.5104 0.138 Uiso 0.5 1 d R U P B 2
C33 C 0.4376(9) 0.9745(16) 0.4701(8) 0.132(5) Uani 0.5 1 d D U P B 2
H33A H 0.4338 1.0615 0.4623 0.198 Uiso 0.5 1 calc R U P B 2
H33B H 0.4090 0.9298 0.4393 0.198 Uiso 0.5 1 calc R U P B 2
H33C H 0.4207 0.9573 0.5044 0.198 Uiso 0.5 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C17 O1 C22 116.4(7) . . ?
C9 N1 C4 121.6(5) . . ?
C9 N1 C23 120.4(5) . . ?
C4 N1 C23 118.0(5) . . ?
C5 C1 C2 120.7(6) . . ?
C5 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C1 C2 C3 121.6(7) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C2 C3 C4 119.9(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
N1 C4 C6 119.2(5) . . ?
N1 C4 C3 122.3(6) . . ?
C6 C4 C3 118.5(6) . . ?
C1 C5 C6 120.1(6) . . ?
C1 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C4 118.8(6) . . ?
C7 C6 C5 122.0(6) . . ?
C4 C6 C5 119.2(6) . . ?
C8 C7 C6 119.9(6) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 122.8(6) . . ?
C7 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
N1 C9 C8 117.5(5) . . ?
N1 C9 C10 120.7(5) . . ?
C8 C9 C10 121.8(6) . . ?
C11 C10 C9 123.0(6) . . ?
C11 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C10 C11 C12 127.5(6) . . ?
C10 C11 H11 116.2 . . ?
C12 C11 H11 116.2 . . ?
C13 C12 C21 119.1(6) . . ?
C13 C12 C11 117.2(6) . . ?
C21 C12 C11 123.7(6) . . ?
C12 C13 C14 120.9(6) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C19 119.7(6) . . ?
C13 C14 C15 122.1(6) . . ?
C19 C14 C15 118.2(6) . . ?
C16 C15 C14 120.8(7) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.4(7) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
O1 C17 C18 125.9(8) . . ?
O1 C17 C16 113.5(7) . . ?
C18 C17 C16 120.6(6) . . ?
C17 C18 C19 120.3(7) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 122.6(6) . . ?
C18 C19 C14 119.7(6) . . ?
C20 C19 C14 117.7(6) . . ?
C21 C20 C19 121.5(6) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C12 121.1(6) . . ?
C20 C21 H21 119.5 . . ?
C12 C21 H21 119.5 . . ?
O1 C22 H22A 109.4 . . ?
O1 C22 H22B 109.4 . . ?
H22A C22 H22B 109.5 . . ?
O1 C22 H22C 109.6 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N1 102.9(6) . . ?
C29 C23 N1 110.1(8) . . ?
C24 C23 H23A 108.8 . . ?
N1 C23 H23A 110.1 . . ?
C24 C23 H23B 113.4 . . ?
N1 C23 H23B 112.4 . . ?
H23A C23 H23B 109.1 . . ?
C23 C24 C25 101.6(8) . . ?
C23 C24 H24A 111.4 . . ?
C25 C24 H24A 111.4 . . ?
C23 C24 H24B 111.4 . . ?
C25 C24 H24B 111.4 . . ?
H24A C24 H24B 109.3 . . ?
C26 C25 C24 101.4(8) . . ?
C26 C25 H25A 111.5 . . ?
C24 C25 H25A 111.5 . . ?
C26 C25 H25B 111.5 . . ?
C24 C25 H25B 111.5 . . ?
H25A C25 H25B 109.3 . . ?
C27 C26 C25 101.6(8) . . ?
C27 C26 H26A 111.5 . . ?
C25 C26 H26A 111.5 . . ?
C27 C26 H26B 111.5 . . ?
C25 C26 H26B 111.5 . . ?
H26A C26 H26B 109.3 . . ?
C26 C27 C28 101.7(8) . . ?
C26 C27 H27B 111.4 . . ?
C28 C27 H27B 111.4 . . ?
C26 C27 H27A 111.4 . . ?
C28 C27 H27A 111.4 . . ?
H27B C27 H27A 109.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C23 103.4(8) . . ?
C30 C29 H29A 111.1 . . ?
C23 C29 H29A 111.1 . . ?
C30 C29 H29B 111.1 . . ?
C23 C29 H29B 111.1 . . ?
H29A C29 H29B 109.1 . . ?
C29 C30 C31 98.3(15) . . ?
C29 C30 H30A 112.1 . . ?
C31 C30 H30A 112.1 . . ?
C29 C30 H30B 112.1 . . ?
C31 C30 H30B 112.1 . . ?
H30A C30 H30B 109.7 . . ?
C30 C31 C32 97.7(14) . . ?
C30 C31 H31A 112.2 . . ?
C32 C31 H31A 112.2 . . ?
C30 C31 H31B 112.2 . . ?
C32 C31 H31B 112.2 . . ?
H31A C31 H31B 109.8 . . ?
C31 C32 C33 100.3(8) . . ?
C31 C32 C32 124(2) . 5_676 ?
C33 C32 C32 58.6(13) . 5_676 ?
C31 C32 H32A 118.1 . . ?
C33 C32 H32A 116.7 . . ?
C32 C32 H32A 118.0 5_676 . ?
C31 C32 H32B 110.2 . . ?
C33 C32 H32B 100.3 . . ?
C32 C32 H32B 42.8 5_676 . ?
H32A C32 H32B 109.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
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 C17 1.362(8) . ?
O1 C22 1.439(12) . ?
N1 C9 1.361(9) . ?
N1 C4 1.404(7) . ?
N1 C23 1.545(7) . ?
C1 C5 1.352(11) . ?
C1 C2 1.375(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.364(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.419(9) . ?
C3 H3 0.9500 . ?
C4 C6 1.408(9) . ?
C5 C6 1.428(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.402(9) . ?
C7 C8 1.342(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.412(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.450(8) . ?
C10 C11 1.348(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.438(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(9) . ?
C12 C21 1.413(9) . ?
C13 C14 1.421(9) . ?
C13 H13 0.9500 . ?
C14 C19 1.429(9) . ?
C14 C15 1.430(10) . ?
C15 C16 1.354(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.417(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(10) . ?
C18 C19 1.399(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.423(10) . ?
C20 C21 1.369(9) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9793 . ?
C22 H22B 0.9799 . ?
C22 H22C 0.9801 . ?
C23 C24 1.527(9) . ?
C23 C29 1.543(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9902 . ?
C24 C25 1.547(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.542(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.524(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.526(10) . ?
C27 H27B 0.9900 . ?
C27 H27A 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.520(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.62(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.535(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.526(10) . ?
C32 C32 1.97(5) 5_676 ?
C32 H32A 0.9603 . ?
C32 H32B 0.9598 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
