#------------------------------------------------------------------------------
#$Date: 2023-07-05 11:55:41 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284851 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/16/7131644.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_7131644
loop_
_publ_author_name
'Čavlović, Daniel'
'Blacque, Olivier'
'Krummenacher, Ivo'
'Braunschweig, Holger'
'Ravat, Prince'
'Juríček, Michal'
_publ_section_title
;
 Dimethylnonacethrene - en route to a magnetic switch.
;
_journal_issue                   50
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7743
_journal_page_last               7746
_journal_paper_doi               10.1039/d3cc01301d
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C40 H34 O4, C H2 Cl2'
_chemical_formula_sum            'C41 H36 Cl2 O4'
_chemical_formula_weight         663.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-01-02 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.072(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.02420(10)
_cell_length_b                   30.1775(4)
_cell_length_c                   13.9999(2)
_cell_measurement_reflns_used    11742
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      76.2920
_cell_measurement_theta_min      3.5530
_cell_volume                     3273.46(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  82.00   0.80    2.00    --   42.61 -99.00  60.00   95
  2  ω     27.00  97.40   0.80    2.00    --   42.61-125.00 -30.00   88
  3  ω     20.00 116.00   0.80    2.00    --   42.61  37.00-150.00  120
  4  ω     16.00 112.00   0.80    2.00    --   42.61  57.00 -90.00  120
  5  ω    103.00 177.40   0.80    8.00    --  111.00  76.00-154.00   93
  6  ω    104.00 177.60   0.80    8.00    --  111.00 111.00-120.00   92
  7  ω     40.00 134.40   0.80    8.00    --  111.00 -45.00  60.00  118
  8  ω     40.00 134.40   0.80    8.00    --  111.00 -45.00 -60.00  118
  9  ω    103.00 177.40   0.80    8.00    --  111.00  77.00  90.00   93
 10  ω    104.00 177.60   0.80    8.00    --  111.00 111.00 -90.00   92
 11  ω     36.00 108.00   0.80    8.00    --  111.00-111.00 -90.00   90
 12  ω     41.00 138.60   0.80    8.00    --  111.00 -61.00 120.00  122
 13  ω     83.00 177.40   0.80    8.00    --  111.00  61.00-120.00  118
 14  ω     30.00 106.00   0.80    8.00    --  111.00 -94.00 -90.00   95
 15  ω     36.00 108.00   0.80    8.00    --  111.00-111.00 -60.00   90
 16  ω    -65.00  29.40   0.80    2.00    --  -42.61  37.00   0.00  118
 17  ω    -69.00  27.00   0.80    2.00    --  -42.61  57.00-150.00  120
 18  ω     16.00 112.00   0.80    2.00    --   42.61  57.00  90.00  120
 19  ω     16.00 112.00   0.80    2.00    --   42.61  57.00   0.00  120
 20  ω     66.00 152.40   0.80    8.00    --  111.00  15.00  60.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0712866000
_diffrn_orient_matrix_UB_12      -0.0333927000
_diffrn_orient_matrix_UB_13      -0.0627617000
_diffrn_orient_matrix_UB_21      0.1706493000
_diffrn_orient_matrix_UB_22      0.0261118000
_diffrn_orient_matrix_UB_23      0.0209754000
_diffrn_orient_matrix_UB_31      0.0730140000
_diffrn_orient_matrix_UB_32      -0.0284419000
_diffrn_orient_matrix_UB_33      0.0927669000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16896
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.446
_diffrn_reflns_theta_min         2.929
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.127
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3346
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.294
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0651
_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)+(0.0973P)²+4.8628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.1853
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3173
_reflns_number_total             3346
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01301d2.cif
_cod_data_source_block           cavl1709
_cod_depositor_comments
'Adding full bibliography for 7131644--7131646.cif.'
_cod_database_code               7131644
_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_max   0.800
_shelx_estimated_absorpt_t_min   0.618
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-C21 \\sim Cl2-C21
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C21 \\sim Cl1 \\sim Cl2: within 3A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 3A
4. Others
 Fixed Sof: C21(0.5) H21A(0.5) H21B(0.5) Cl1(0.5) Cl2(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C21(H21A,H21B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C10(H10), C12(H12), C13(H13), C20(H20)
5.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
C1 C 0.6866(2) 0.40917(6) 0.45251(13) 0.0253(4) Uani 1 1 d . . . . .
C2 C 0.6045(3) 0.44987(6) 0.41780(15) 0.0321(4) Uani 1 1 d . . . . .
C3 C 0.4487(3) 0.44935(7) 0.34105(16) 0.0364(5) Uani 1 1 d . . . . .
H3 H 0.395452 0.476562 0.315922 0.044 Uiso 1 1 calc R U . . .
C4 C 0.3748(3) 0.41052(7) 0.30314(14) 0.0345(5) Uani 1 1 d . . . . .
H4 H 0.262100 0.410442 0.259625 0.041 Uiso 1 1 calc R U . . .
C5 C 0.4660(2) 0.36989(6) 0.32846(13) 0.0279(4) Uani 1 1 d . . . . .
C6 C 0.6337(2) 0.37022(6) 0.39289(12) 0.0242(4) Uani 1 1 d . . . . .
C7 C 0.7419(2) 0.33146(6) 0.39403(12) 0.0228(4) Uani 1 1 d . . . . .
C8 C 0.6591(2) 0.29009(6) 0.36508(12) 0.0239(4) Uani 1 1 d . . . . .
C9 C 0.4773(2) 0.28998(6) 0.31676(13) 0.0282(4) Uani 1 1 d . . . . .
H9 H 0.418077 0.262557 0.302023 0.034 Uiso 1 1 calc R U . . .
C10 C 0.3894(2) 0.32845(7) 0.29198(13) 0.0302(4) Uani 1 1 d . . . . .
H10 H 0.275555 0.327822 0.249860 0.036 Uiso 1 1 calc R U . . .
C11 C 0.9255(2) 0.33394(6) 0.41349(12) 0.0243(4) Uani 1 1 d . . . . .
C12 C 1.0157(2) 0.29470(6) 0.41914(13) 0.0271(4) Uani 1 1 d . . . . .
H12 H 1.137819 0.295810 0.432042 0.033 Uiso 1 1 calc R U . . .
C13 C 0.9343(2) 0.25338(6) 0.40662(13) 0.0275(4) Uani 1 1 d . . . . .
H13 H 1.002164 0.227179 0.418685 0.033 Uiso 1 1 calc R U . . .
C14 C 0.7570(2) 0.25010(6) 0.37703(12) 0.0248(4) Uani 1 1 d . . . . .
C15 C 0.6657(2) 0.20604(6) 0.35495(13) 0.0289(4) Uani 1 1 d . . . . .
H15A H 0.583281 0.203264 0.396392 0.035 Uiso 1 1 calc R U . . .
H15B H 0.597793 0.205972 0.284928 0.035 Uiso 1 1 calc R U . . .
C16 C 0.7822(3) 0.16601(6) 0.37244(14) 0.0318(4) Uani 1 1 d . . . . .
H16A H 0.860482 0.167680 0.328353 0.038 Uiso 1 1 calc R U . . .
H16B H 0.854169 0.166545 0.441583 0.038 Uiso 1 1 calc R U . . .
C17 C 0.6853(3) 0.12319(7) 0.35439(15) 0.0385(5) Uani 1 1 d . . . . .
C18 C 0.7163(6) 0.04613(9) 0.3415(4) 0.0928(13) Uani 1 1 d . . . . .
H18A H 0.626925 0.045904 0.278658 0.139 Uiso 1 1 calc R U . . .
H18B H 0.664515 0.038482 0.395517 0.139 Uiso 1 1 calc R U . . .
H18C H 0.805732 0.024404 0.338862 0.139 Uiso 1 1 calc R U . . .
C19 C 1.0246(2) 0.37668(6) 0.41565(14) 0.0302(4) Uani 1 1 d . . . . .
H19A H 0.949305 0.399051 0.375492 0.045 Uiso 1 1 calc R U . . .
H19B H 1.124255 0.371488 0.388850 0.045 Uiso 1 1 calc R U . . .
H19C H 1.064618 0.387217 0.484019 0.045 Uiso 1 1 calc R U . . .
C20 C 0.6771(3) 0.49031(7) 0.46256(17) 0.0391(5) Uani 1 1 d . . . . .
H20 H 0.622427 0.517619 0.439502 0.047 Uiso 1 1 calc R U . . .
O1 O 0.5322(3) 0.11866(6) 0.33703(19) 0.0720(6) Uani 1 1 d . . . . .
O2 O 0.7918(3) 0.08939(6) 0.3584(2) 0.0745(7) Uani 1 1 d . . . . .
C21 C 0.2155(11) 0.39519(12) -0.0414(6) 0.0826(10) Uani 0.5 1 d D U P A 1
H21A H 0.254238 0.386650 -0.100479 0.099 Uiso 0.5 1 calc R U P A 1
H21B H 0.089469 0.400077 -0.065188 0.099 Uiso 0.5 1 calc R U P A 1
Cl1 Cl 0.2368(3) 0.34906(5) 0.02781(12) 0.0735(5) Uani 0.5 1 d D U P A 1
Cl2 Cl 0.2989(4) 0.44515(6) -0.0107(3) 0.1140(8) Uani 0.5 1 d D U P A 1
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'
Cl Cl 0.3639 0.7018 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -3 0 0.0509
5 4 0 0.0534
0 -1 1 0.0911
0 1 -1 0.1221
-1 5 0 0.0678
-1 5 2 0.0910
1 -5 -4 0.1077
1 -5 -1 0.0995
-3 -5 -3 0.0564
-1 -5 0 0.0737
0 -5 2 0.0885
0 5 1 0.0900
5 -1 -1 0.0521
0 5 2 0.0871
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
C2 C1 C1 117.85(12) . 2_656 ?
C2 C1 C6 117.86(17) . . ?
C6 C1 C1 124.24(10) . 2_656 ?
C1 C2 C3 119.25(18) . . ?
C1 C2 C20 119.35(19) . . ?
C3 C2 C20 121.38(18) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.94(17) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.13(18) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C10 121.30(17) . . ?
C6 C5 C4 119.69(17) . . ?
C6 C5 C10 118.99(16) . . ?
C1 C6 C7 124.39(15) . . ?
C5 C6 C1 117.67(16) . . ?
C5 C6 C7 117.94(16) . . ?
C8 C7 C6 118.02(15) . . ?
C8 C7 C11 118.81(15) . . ?
C11 C7 C6 122.89(16) . . ?
C7 C8 C9 118.47(16) . . ?
C7 C8 C14 120.48(16) . . ?
C14 C8 C9 120.89(16) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.97(17) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 H10 119.6 . . ?
C9 C10 C5 120.76(16) . . ?
C9 C10 H10 119.6 . . ?
C7 C11 C19 124.03(16) . . ?
C12 C11 C7 117.75(16) . . ?
C12 C11 C19 117.76(16) . . ?
C11 C12 H12 118.7 . . ?
C11 C12 C13 122.54(16) . . ?
C13 C12 H12 118.7 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.93(16) . . ?
C14 C13 H13 119.5 . . ?
C8 C14 C15 119.83(16) . . ?
C13 C14 C8 117.96(16) . . ?
C13 C14 C15 122.20(16) . . ?
C14 C15 H15A 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 C14 115.11(16) . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 C15 113.07(17) . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
O1 C17 C16 126.5(2) . . ?
O1 C17 O2 122.6(2) . . ?
O2 C17 C16 111.0(2) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
C11 C19 H19A 109.5 . . ?
C11 C19 H19B 109.5 . . ?
C11 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C20 H20 119.6 . . ?
C20 C20 C2 120.87(12) 2_656 . ?
C20 C20 H20 119.6 2_656 . ?
C17 O2 C18 117.1(3) . . ?
H21A C21 H21B 105.9 . . ?
Cl1 C21 H21A 105.0 . . ?
Cl1 C21 H21B 105.0 . . ?
Cl2 C21 H21A 105.0 . . ?
Cl2 C21 H21B 105.0 . . ?
Cl2 C21 Cl1 129.0(5) . . ?
C21 Cl1 H21A 75.3(5) . 2 ?
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
C1 C1 1.449(4) 2_656 ?
C1 C2 1.419(2) . ?
C1 C6 1.440(2) . ?
C2 C3 1.421(3) . ?
C2 C20 1.425(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.357(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.425(3) . ?
C5 C6 1.412(2) . ?
C5 C10 1.428(3) . ?
C6 C7 1.454(2) . ?
C7 C8 1.423(2) . ?
C7 C11 1.429(2) . ?
C8 C9 1.440(2) . ?
C8 C14 1.426(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.356(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(3) . ?
C11 C19 1.512(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(3) . ?
C14 C15 1.511(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.508(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.495(3) . ?
C17 O1 1.197(3) . ?
C17 O2 1.322(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 O2 1.433(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C20 1.352(5) 2_656 ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 Cl1 1.679(4) . ?
C21 Cl2 1.660(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C1 C2 C3 -162.40(19) 2_656 . . . ?
C1 C1 C2 C20 15.8(3) 2_656 . . . ?
C1 C1 C6 C5 152.6(2) 2_656 . . . ?
C1 C1 C6 C7 -28.0(3) 2_656 . . . ?
C1 C2 C3 C4 2.3(3) . . . . ?
C1 C2 C20 C20 0.0(4) . . . 2_656 ?
C1 C6 C7 C8 155.22(16) . . . . ?
C1 C6 C7 C11 -31.0(2) . . . . ?
C2 C1 C6 C5 -24.8(2) . . . . ?
C2 C1 C6 C7 154.61(16) . . . . ?
C2 C3 C4 C5 -10.0(3) . . . . ?
C3 C2 C20 C20 178.1(2) . . . 2_656 ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C3 C4 C5 C10 178.13(18) . . . . ?
C4 C5 C6 C1 17.6(2) . . . . ?
C4 C5 C6 C7 -161.88(16) . . . . ?
C4 C5 C10 C9 -179.86(17) . . . . ?
C5 C6 C7 C8 -25.3(2) . . . . ?
C5 C6 C7 C11 148.43(16) . . . . ?
C6 C1 C2 C3 15.2(2) . . . . ?
C6 C1 C2 C20 -166.62(16) . . . . ?
C6 C5 C10 C9 -1.5(3) . . . . ?
C6 C7 C8 C9 13.0(2) . . . . ?
C6 C7 C8 C14 -171.72(15) . . . . ?
C6 C7 C11 C12 175.79(15) . . . . ?
C6 C7 C11 C19 -12.1(2) . . . . ?
C7 C8 C9 C10 5.3(2) . . . . ?
C7 C8 C14 C13 -7.2(2) . . . . ?
C7 C8 C14 C15 174.27(14) . . . . ?
C7 C11 C12 C13 0.0(3) . . . . ?
C8 C7 C11 C12 -10.5(2) . . . . ?
C8 C7 C11 C19 161.61(15) . . . . ?
C8 C9 C10 C5 -11.4(3) . . . . ?
C8 C14 C15 C16 -178.68(15) . . . . ?
C9 C8 C14 C13 168.05(16) . . . . ?
C9 C8 C14 C15 -10.5(2) . . . . ?
C10 C5 C6 C1 -160.79(16) . . . . ?
C10 C5 C6 C7 19.7(2) . . . . ?
C11 C7 C8 C9 -161.07(15) . . . . ?
C11 C7 C8 C14 14.3(2) . . . . ?
C11 C12 C13 C14 7.3(3) . . . . ?
C12 C13 C14 C8 -3.5(2) . . . . ?
C12 C13 C14 C15 175.01(16) . . . . ?
C13 C14 C15 C16 2.8(2) . . . . ?
C14 C8 C9 C10 -169.98(16) . . . . ?
C14 C15 C16 C17 177.15(15) . . . . ?
C15 C16 C17 O1 -6.9(3) . . . . ?
C15 C16 C17 O2 172.10(19) . . . . ?
C16 C17 O2 C18 -179.5(3) . . . . ?
C19 C11 C12 C13 -172.60(15) . . . . ?
C20 C2 C3 C4 -175.86(19) . . . . ?
O1 C17 O2 C18 -0.4(4) . . . . ?
