#------------------------------------------------------------------------------
#$Date: 2023-11-30 11:45:30 +0200 (Thu, 30 Nov 2023) $
#$Revision: 287879 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/82/4518296.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_4518296
loop_
_publ_author_name
'Rumyantcev, Roman V.'
'Fukin, Georgy K.'
'Romanenko, Galina V.'
'Teplova, Irina A.'
'Bubnov, Michael P.'
'Cherkasov, Vladimir K.'
_publ_section_title
;
 Single Crystal X-ray Diffraction Studies of Two Polymorphic Modifications
 of the Dicarbonyl-o-Semiquinonato Rhodium Complex at Different
 Temperatures. Destruction Stimulated by Cooling Versus Stability.
;
_journal_issue                   50
_journal_name_full               'ACS omega'
_journal_page_first              32792
_journal_page_last               32799
_journal_paper_doi               10.1021/acsomega.0c05344
_journal_volume                  5
_journal_year                    2020
_chemical_formula_sum            'C16 H20 O4 Rh'
_chemical_formula_weight         379.23
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                75.5708(13)
_cell_angle_beta                 83.3292(16)
_cell_angle_gamma                78.5791(15)
_cell_formula_units_Z            4
_cell_length_a                   6.5680(3)
_cell_length_b                   11.6282(5)
_cell_length_c                   23.0177(9)
_cell_measurement_reflns_used    9108
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      2.75
_cell_volume                     1664.65(12)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX3
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXL-2014/7
_computing_structure_solution    SHELXT-2014/5
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            27809
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.598
_diffrn_reflns_theta_min         2.235
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.8497
_exptl_absorpt_correction_T_min  0.6869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       prism
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         10226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0477P)²+0.5031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1120
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6440
_reflns_number_total             10226
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c05344_si_002.cif
_cod_data_source_block           1_298
_cod_depositor_comments
'Adding full bibliography for 4518296--4518313.cif.'
_cod_database_code               4518296
_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   0.658
_shelx_estimated_absorpt_t_max   0.912
loop_
_space_group_symop_operation_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_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
Rh1 Rh 0.32832(4) 0.58361(2) 0.72386(2) 0.06447(9) Uani 1 1 d . . . . .
Rh2 Rh 0.82706(4) 0.58199(2) 0.71946(2) 0.06510(8) Uani 1 1 d . . . . .
O1 O 0.3512(3) 0.42882(14) 0.78866(7) 0.0610(4) Uani 1 1 d . . . . .
O2 O 0.2852(3) 0.65090(14) 0.79838(7) 0.0605(4) Uani 1 1 d . . . . .
O3 O 0.4044(4) 0.4597(2) 0.62320(10) 0.1004(8) Uani 1 1 d . . . . .
O4 O 0.2681(3) 0.82010(19) 0.63512(10) 0.0814(6) Uani 1 1 d . . . . .
O5 O 0.8414(3) 0.64224(14) 0.62894(7) 0.0593(4) Uani 1 1 d . . . . .
O6 O 0.7564(3) 0.76206(15) 0.71241(7) 0.0608(4) Uani 1 1 d . . . . .
O7 O 0.9391(5) 0.3246(2) 0.71359(12) 0.1057(8) Uani 1 1 d . . . . .
O8 O 0.8015(4) 0.5123(2) 0.85338(10) 0.0894(7) Uani 1 1 d . . . . .
C1 C 0.3227(4) 0.4453(2) 0.84296(10) 0.0491(5) Uani 1 1 d . . . . .
C2 C 0.2878(4) 0.5688(2) 0.84859(10) 0.0499(5) Uani 1 1 d . . . . .
C3 C 0.2596(4) 0.5981(2) 0.90576(10) 0.0508(5) Uani 1 1 d . . . . .
C4 C 0.2617(4) 0.5014(2) 0.95405(11) 0.0572(6) Uani 1 1 d . . . . .
H4A H 0.2428 0.5157 0.9925 0.069 Uiso 1 1 calc R U . . .
C5 C 0.2911(4) 0.3809(2) 0.94840(10) 0.0582(6) Uani 1 1 d . . . . .
H5A H 0.2873 0.3204 0.9834 0.070 Uiso 1 1 calc R U . . .
C6 C 0.3246(4) 0.3477(2) 0.89477(10) 0.0500(5) Uani 1 1 d . . . . .
C7 C 0.2374(4) 0.7284(2) 0.91163(12) 0.0607(6) Uani 1 1 d . . . . .
C8 C 0.2057(5) 0.7359(3) 0.97756(13) 0.0767(8) Uani 1 1 d . . . . .
H8A H 0.0818 0.7056 0.9955 0.115 Uiso 1 1 calc R U . . .
H8B H 0.1922 0.8184 0.9799 0.115 Uiso 1 1 calc R U . . .
H8C H 0.3234 0.6885 0.9986 0.115 Uiso 1 1 calc R U . . .
C9 C 0.4385(5) 0.7754(3) 0.88498(15) 0.0802(9) Uani 1 1 d . . . . .
H9A H 0.5530 0.7277 0.9074 0.120 Uiso 1 1 calc R U . . .
H9B H 0.4247 0.8580 0.8871 0.120 Uiso 1 1 calc R U . . .
H9C H 0.4638 0.7698 0.8438 0.120 Uiso 1 1 calc R U . . .
C10 C 0.0486(6) 0.8057(3) 0.87923(17) 0.0969(12) Uani 1 1 d . . . . .
H10A H -0.0737 0.7718 0.8955 0.145 Uiso 1 1 calc R U . . .
H10B H 0.0705 0.8074 0.8371 0.145 Uiso 1 1 calc R U . . .
H10C H 0.0304 0.8863 0.8848 0.145 Uiso 1 1 calc R U . . .
C11 C 0.3615(4) 0.2175(2) 0.88900(11) 0.0568(6) Uani 1 1 d . . . . .
C12 C 0.1950(6) 0.1988(3) 0.85307(16) 0.0847(10) Uani 1 1 d . . . . .
H12A H 0.0598 0.2226 0.8716 0.127 Uiso 1 1 calc R U . . .
H12B H 0.2141 0.1152 0.8522 0.127 Uiso 1 1 calc R U . . .
H12C H 0.2063 0.2468 0.8127 0.127 Uiso 1 1 calc R U . . .
C13 C 0.3549(6) 0.1294(2) 0.95055(13) 0.0874(10) Uani 1 1 d . . . . .
H13A H 0.2179 0.1426 0.9701 0.131 Uiso 1 1 calc R U . . .
H13B H 0.4544 0.1421 0.9747 0.131 Uiso 1 1 calc R U . . .
H13C H 0.3883 0.0481 0.9455 0.131 Uiso 1 1 calc R U . . .
C14 C 0.5765(5) 0.1872(3) 0.85797(17) 0.0882(10) Uani 1 1 d . . . . .
H14A H 0.5821 0.2373 0.8180 0.132 Uiso 1 1 calc R U . . .
H14B H 0.6029 0.1040 0.8561 0.132 Uiso 1 1 calc R U . . .
H14C H 0.6801 0.2014 0.8803 0.132 Uiso 1 1 calc R U . . .
C15 C 0.3743(5) 0.5085(3) 0.66069(12) 0.0693(7) Uani 1 1 d . . . . .
C16 C 0.2929(4) 0.7309(2) 0.66861(11) 0.0603(6) Uani 1 1 d . . . . .
C17 C 0.8013(4) 0.7590(2) 0.61070(10) 0.0473(5) Uani 1 1 d . . . . .
C18 C 0.7540(4) 0.8258(2) 0.65734(10) 0.0471(5) Uani 1 1 d . . . . .
C19 C 0.7067(3) 0.9537(2) 0.64308(10) 0.0466(5) Uani 1 1 d . . . . .
C20 C 0.7099(4) 1.0064(2) 0.58303(11) 0.0515(5) Uani 1 1 d . . . . .
H20A H 0.6794 1.0901 0.5715 0.062 Uiso 1 1 calc R U . . .
C21 C 0.7568(4) 0.9416(2) 0.53734(10) 0.0513(5) Uani 1 1 d . . . . .
H21A H 0.7564 0.9849 0.4975 0.062 Uiso 1 1 calc R U . . .
C22 C 0.8025(3) 0.8186(2) 0.54870(9) 0.0452(5) Uani 1 1 d . . . . .
C23 C 0.6525(4) 1.0238(2) 0.69228(11) 0.0548(6) Uani 1 1 d . . . . .
C24 C 0.6112(5) 1.1599(2) 0.66652(13) 0.0703(7) Uani 1 1 d . . . . .
H24A H 0.7340 1.1842 0.6439 0.105 Uiso 1 1 calc R U . . .
H24B H 0.5751 1.2006 0.6988 0.105 Uiso 1 1 calc R U . . .
H24C H 0.4983 1.1806 0.6407 0.105 Uiso 1 1 calc R U . . .
C25 C 0.4523(5) 0.9902(3) 0.72812(15) 0.0826(9) Uani 1 1 d . . . . .
H25A H 0.4731 0.9049 0.7452 0.124 Uiso 1 1 calc R U . . .
H25B H 0.3406 1.0119 0.7018 0.124 Uiso 1 1 calc R U . . .
H25C H 0.4179 1.0328 0.7597 0.124 Uiso 1 1 calc R U . . .
C26 C 0.8354(6) 0.9949(3) 0.73211(16) 0.0893(11) Uani 1 1 d . . . . .
H26A H 0.9600 1.0103 0.7075 0.134 Uiso 1 1 calc R U . . .
H26B H 0.8533 0.9116 0.7531 0.134 Uiso 1 1 calc R U . . .
H26C H 0.8077 1.0448 0.7607 0.134 Uiso 1 1 calc R U . . .
C27 C 0.8495(4) 0.7471(2) 0.49994(10) 0.0517(5) Uani 1 1 d . . . . .
C28 C 0.8427(4) 0.8315(3) 0.43705(11) 0.0650(7) Uani 1 1 d . . . . .
H28A H 0.7055 0.8785 0.4320 0.098 Uiso 1 1 calc R U . . .
H28B H 0.8765 0.7846 0.4072 0.098 Uiso 1 1 calc R U . . .
H28C H 0.9417 0.8844 0.4325 0.098 Uiso 1 1 calc R U . . .
C29 C 1.0681(5) 0.6711(3) 0.50498(14) 0.0755(8) Uani 1 1 d . . . . .
H29A H 1.1675 0.7224 0.5034 0.113 Uiso 1 1 calc R U . . .
H29B H 1.1008 0.6315 0.4723 0.113 Uiso 1 1 calc R U . . .
H29C H 1.0730 0.6117 0.5424 0.113 Uiso 1 1 calc R U . . .
C30 C 0.6873(5) 0.6663(3) 0.50627(14) 0.0755(8) Uani 1 1 d . . . . .
H30A H 0.5506 0.7147 0.5046 0.113 Uiso 1 1 calc R U . . .
H30B H 0.6971 0.6081 0.5441 0.113 Uiso 1 1 calc R U . . .
H30C H 0.7121 0.6251 0.4741 0.113 Uiso 1 1 calc R U . . .
C31 C 0.8955(5) 0.4215(3) 0.71722(13) 0.0711(8) Uani 1 1 d . . . . .
C32 C 0.8114(4) 0.5382(3) 0.80276(13) 0.0653(7) Uani 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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
C15 Rh1 C16 88.74(11) . . ?
C15 Rh1 O1 95.08(9) . . ?
C16 Rh1 O1 175.56(10) . . ?
C15 Rh1 O2 174.68(9) . . ?
C16 Rh1 O2 96.54(9) . . ?
O1 Rh1 O2 79.68(6) . . ?
C31 Rh2 C32 89.77(13) . . ?
C31 Rh2 O6 173.99(10) . . ?
C32 Rh2 O6 96.22(10) . . ?
C31 Rh2 O5 94.30(10) . . ?
C32 Rh2 O5 175.91(10) . . ?
O6 Rh2 O5 79.71(6) . . ?
C1 O1 Rh1 113.90(14) . . ?
C2 O2 Rh1 113.91(15) . . ?
C17 O5 Rh2 114.03(14) . . ?
C18 O6 Rh2 113.95(14) . . ?
O1 C1 C2 116.5(2) . . ?
O1 C1 C6 122.4(2) . . ?
C2 C1 C6 121.1(2) . . ?
O2 C2 C3 122.3(2) . . ?
O2 C2 C1 116.0(2) . . ?
C3 C2 C1 121.7(2) . . ?
C4 C3 C2 114.9(2) . . ?
C4 C3 C7 123.5(2) . . ?
C2 C3 C7 121.5(2) . . ?
C3 C4 C5 123.3(2) . . ?
C3 C4 H4A 118.4 . . ?
C5 C4 H4A 118.4 . . ?
C6 C5 C4 124.1(2) . . ?
C6 C5 H5A 117.9 . . ?
C4 C5 H5A 117.9 . . ?
C5 C6 C1 114.8(2) . . ?
C5 C6 C11 123.9(2) . . ?
C1 C6 C11 121.3(2) . . ?
C3 C7 C8 111.3(2) . . ?
C3 C7 C10 109.6(2) . . ?
C8 C7 C10 108.2(3) . . ?
C3 C7 C9 108.7(2) . . ?
C8 C7 C9 107.8(2) . . ?
C10 C7 C9 111.4(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C12 110.3(2) . . ?
C6 C11 C13 111.6(2) . . ?
C12 C11 C13 108.0(3) . . ?
C6 C11 C14 109.4(2) . . ?
C12 C11 C14 110.0(3) . . ?
C13 C11 C14 107.5(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 Rh1 178.1(3) . . ?
O4 C16 Rh1 178.8(3) . . ?
O5 C17 C22 122.5(2) . . ?
O5 C17 C18 116.0(2) . . ?
C22 C17 C18 121.5(2) . . ?
O6 C18 C19 122.4(2) . . ?
O6 C18 C17 116.3(2) . . ?
C19 C18 C17 121.3(2) . . ?
C20 C19 C18 114.8(2) . . ?
C20 C19 C23 123.9(2) . . ?
C18 C19 C23 121.2(2) . . ?
C19 C20 C21 124.0(2) . . ?
C19 C20 H20A 118.0 . . ?
C21 C20 H20A 118.0 . . ?
C22 C21 C20 123.4(2) . . ?
C22 C21 H21A 118.3 . . ?
C20 C21 H21A 118.3 . . ?
C21 C22 C17 114.9(2) . . ?
C21 C22 C27 124.1(2) . . ?
C17 C22 C27 120.98(19) . . ?
C19 C23 C26 109.2(2) . . ?
C19 C23 C24 112.1(2) . . ?
C26 C23 C24 107.6(2) . . ?
C19 C23 C25 108.7(2) . . ?
C26 C23 C25 112.1(3) . . ?
C24 C23 C25 107.2(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C22 111.1(2) . . ?
C28 C27 C30 108.2(2) . . ?
C22 C27 C30 109.7(2) . . ?
C28 C27 C29 107.6(2) . . ?
C22 C27 C29 110.0(2) . . ?
C30 C27 C29 110.4(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 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O7 C31 Rh2 177.4(3) . . ?
O8 C32 Rh2 179.6(3) . . ?
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
Rh1 C15 1.843(3) . ?
Rh1 C16 1.852(3) . ?
Rh1 O1 2.0235(16) . ?
Rh1 O2 2.0257(16) . ?
Rh2 C31 1.843(3) . ?
Rh2 C32 1.853(3) . ?
Rh2 O6 2.0222(16) . ?
Rh2 O5 2.0234(16) . ?
O1 C1 1.298(3) . ?
O2 C2 1.302(3) . ?
O3 C15 1.124(3) . ?
O4 C16 1.123(3) . ?
O5 C17 1.300(3) . ?
O6 C18 1.299(3) . ?
O7 C31 1.128(3) . ?
O8 C32 1.126(3) . ?
C1 C2 1.445(3) . ?
C1 C6 1.426(3) . ?
C2 C3 1.423(3) . ?
C3 C4 1.370(3) . ?
C3 C7 1.531(3) . ?
C4 C5 1.412(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.365(3) . ?
C5 H5A 0.9300 . ?
C6 C11 1.522(3) . ?
C7 C8 1.530(4) . ?
C7 C10 1.530(4) . ?
C7 C9 1.533(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.523(4) . ?
C11 C13 1.529(4) . ?
C11 C14 1.524(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C17 C22 1.423(3) . ?
C17 C18 1.447(3) . ?
C18 C19 1.419(3) . ?
C19 C20 1.365(3) . ?
C19 C23 1.525(3) . ?
C20 C21 1.413(3) . ?
C20 H20A 0.9300 . ?
C21 C22 1.365(3) . ?
C21 H21A 0.9300 . ?
C22 C27 1.527(3) . ?
C23 C26 1.529(4) . ?
C23 C24 1.527(3) . ?
C23 C25 1.534(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.533(3) . ?
C27 C30 1.527(4) . ?
C27 C29 1.530(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
