#------------------------------------------------------------------------------
#$Date: 2021-05-07 04:25:12 +0300 (Fri, 07 May 2021) $
#$Revision: 265012 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/23/1562392.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_1562392
loop_
_publ_author_name
'Niermeier, Philipp'
'Maibom, Kristina'
'Lamm, Jan-Hendrik'
'Neumann, Beate'
'Stammler, Georg'
'Mitzel, Norbert Werner'
_publ_section_title
;
 Hydrogen-Bond-Induced Selectivity of a Head-to-Head Photo- Dimerization
 of Dialkynylanthracene -- Access to Tetra Lewis Acids
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02065J
_journal_year                    2021
_chemical_formula_moiety         '2(C18 H10), 0.5(C7 H8)'
_chemical_formula_sum            'C39.5 H24'
_chemical_formula_weight         498.59
_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
_audit_creation_date             2019-08-19
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2019.03.18 svn.r3573 for OlexSys, GUI svn.r5894)
;
_audit_update_record
;
2019-09-09 deposited with the CCDC.	2021-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                104.246(4)
_cell_angle_beta                 90.620(5)
_cell_angle_gamma                111.016(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1399(8)
_cell_length_b                   11.8036(11)
_cell_length_c                   12.2024(11)
_cell_measurement_reflns_used    34511
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.910
_cell_volume                     1313.5(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect, Bruker AXS, 2004'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18989
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         3.039
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9986
_exptl_absorpt_correction_T_min  0.9789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0624
_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)+(0.0613P)²+0.6144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1564
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4680
_reflns_number_total             7266
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02065j2.cif
_cod_data_source_block           Anti-2
_cod_original_formula_sum        'C39.50 H24'
_cod_database_code               1562392
_shelx_shelxl_version_number     2018/3
_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   0.999
_shelx_estimated_absorpt_t_min   0.979
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C37(0.5) H37(0.5) C38(0.5) H38(0.5) C39(0.5) H39(0.5) C40(0.5)
 H40(0.5) C41(0.5) H41(0.5) C42(0.5) C43(0.5) H43A(0.5) H43B(0.5) H43C(0.5)
3.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10), C21(H21), C28(H28)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C24(H24), C25(H25),
 C26(H26), C30(H30), C31(H31), C32(H32), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41)
3.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C)
3.d :
 C16(H16), C18(H18), C34(H34), C36(H36)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
C1 C 0.72831(18) 0.05414(17) 0.31338(15) 0.0221(4) Uani 1 1 d . . . . .
C2 C 0.60520(18) 0.01676(17) 0.36783(15) 0.0207(4) Uani 1 1 d . . . . .
C3 C 0.54709(18) 0.11017(16) 0.43737(15) 0.0199(4) Uani 1 1 d . . . . .
H3 H 0.585725 0.189883 0.413235 0.024 Uiso 1 1 calc R U . . .
C4 C 0.38696(18) 0.05625(17) 0.41094(15) 0.0200(4) Uani 1 1 d . . . . .
C5 C 0.30955(19) 0.12934(17) 0.39427(15) 0.0218(4) Uani 1 1 d . . . . .
C6 C 0.16043(19) 0.07444(18) 0.37478(16) 0.0250(4) Uani 1 1 d . . . . .
H6 H 0.107468 0.123429 0.363434 0.030 Uiso 1 1 calc R U . . .
C7 C 0.09069(19) -0.05094(18) 0.37211(16) 0.0267(4) Uani 1 1 d . . . . .
H7 H -0.010154 -0.087453 0.359962 0.032 Uiso 1 1 calc R U . . .
C8 C 0.16778(19) -0.12383(18) 0.38716(15) 0.0238(4) Uani 1 1 d . . . . .
H8 H 0.119503 -0.210199 0.383948 0.029 Uiso 1 1 calc R U . . .
C9 C 0.31514(18) -0.07034(17) 0.40684(15) 0.0208(4) Uani 1 1 d . . . . .
C10 C 0.40578(18) -0.14239(16) 0.42840(15) 0.0208(4) Uani 1 1 d . . . . .
H10 H 0.348489 -0.234647 0.399749 0.025 Uiso 1 1 calc R U . . .
C11 C 0.53363(18) -0.11015(17) 0.36233(15) 0.0207(4) Uani 1 1 d . . . . .
C12 C 0.58339(19) -0.19993(17) 0.30220(15) 0.0233(4) Uani 1 1 d . . . . .
H12 H 0.535766 -0.286114 0.299962 0.028 Uiso 1 1 calc R U . . .
C13 C 0.70354(19) -0.16337(18) 0.24500(16) 0.0247(4) Uani 1 1 d . . . . .
H13 H 0.736081 -0.225148 0.202176 0.030 Uiso 1 1 calc R U . . .
C14 C 0.77534(19) -0.03799(18) 0.25031(16) 0.0249(4) Uani 1 1 d . . . . .
H14 H 0.857017 -0.013888 0.211082 0.030 Uiso 1 1 calc R U . . .
C15 C 0.80707(19) 0.18648(19) 0.32492(16) 0.0257(4) Uani 1 1 d . . . . .
C16 C 0.8679(2) 0.2957(2) 0.33750(19) 0.0370(5) Uani 1 1 d . . . . .
H16 H 0.916775 0.383500 0.347615 0.044 Uiso 1 1 calc R U . . .
C17 C 0.38446(19) 0.25998(18) 0.39582(15) 0.0230(4) Uani 1 1 d . . . . .
C18 C 0.4506(2) 0.3643(2) 0.39380(18) 0.0314(5) Uani 1 1 d . . . . .
H18 H 0.503965 0.448384 0.392179 0.038 Uiso 1 1 calc R U . . .
C19 C -0.25625(19) 0.49305(17) 0.16812(15) 0.0222(4) Uani 1 1 d . . . . .
C20 C -0.15581(18) 0.46762(16) 0.09825(15) 0.0207(4) Uani 1 1 d . . . . .
C21 C 0.00245(18) 0.52042(16) 0.13607(15) 0.0206(4) Uani 1 1 d . . . . .
H21 H 0.017182 0.551824 0.220934 0.025 Uiso 1 1 calc R U . . .
C22 C 0.05518(18) 0.41316(16) 0.10079(15) 0.0199(4) Uani 1 1 d . . . . .
C23 C 0.14517(18) 0.38972(17) 0.17294(16) 0.0225(4) Uani 1 1 d . . . . .
C24 C 0.18743(19) 0.28718(18) 0.13364(16) 0.0249(4) Uani 1 1 d . . . . .
H24 H 0.247982 0.270851 0.182461 0.030 Uiso 1 1 calc R U . . .
C25 C 0.1417(2) 0.20998(18) 0.02470(16) 0.0264(4) Uani 1 1 d . . . . .
H25 H 0.170788 0.140772 -0.001317 0.032 Uiso 1 1 calc R U . . .
C26 C 0.05223(19) 0.23353(17) -0.04776(16) 0.0237(4) Uani 1 1 d . . . . .
H26 H 0.020449 0.180034 -0.122717 0.028 Uiso 1 1 calc R U . . .
C27 C 0.01011(18) 0.33475(17) -0.01017(15) 0.0216(4) Uani 1 1 d . . . . .
C28 C -0.08757(18) 0.36452(17) -0.08382(15) 0.0210(4) Uani 1 1 d . . . . .
H28 H -0.135667 0.288069 -0.148466 0.025 Uiso 1 1 calc R U . . .
C29 C -0.20082(18) 0.39062(17) -0.01277(15) 0.0214(4) Uani 1 1 d . . . . .
C30 C -0.34428(19) 0.34050(18) -0.05422(16) 0.0256(4) Uani 1 1 d . . . . .
H30 H -0.374516 0.287120 -0.129349 0.031 Uiso 1 1 calc R U . . .
C31 C -0.4432(2) 0.36845(19) 0.01409(17) 0.0282(4) Uani 1 1 d . . . . .
H31 H -0.540581 0.335986 -0.015051 0.034 Uiso 1 1 calc R U . . .
C32 C -0.4001(2) 0.44339(19) 0.12434(17) 0.0274(4) Uani 1 1 d . . . . .
H32 H -0.468330 0.461489 0.170945 0.033 Uiso 1 1 calc R U . . .
C33 C -0.21433(19) 0.56760(17) 0.28520(16) 0.0243(4) Uani 1 1 d . . . . .
C34 C -0.1836(2) 0.62650(19) 0.38150(18) 0.0325(5) Uani 1 1 d . . . . .
H34 H -0.158837 0.673861 0.458929 0.039 Uiso 1 1 calc R U . . .
C35 C 0.19253(19) 0.46775(17) 0.28851(16) 0.0227(4) Uani 1 1 d . . . . .
C36 C 0.2282(2) 0.52582(18) 0.38509(17) 0.0303(4) Uani 1 1 d . . . . .
H36 H 0.256762 0.572367 0.462503 0.036 Uiso 1 1 calc R U . . .
C37 C 0.4252(10) -0.0872(12) -0.0783(13) 0.021(2) Uani 0.5 1 d . . P A -1
H37 H 0.412902 -0.150984 -0.146885 0.026 Uiso 0.5 1 calc R U P A -1
C38 C 0.3091(5) -0.0843(4) -0.0214(4) 0.0375(10) Uani 0.5 1 d . . P A -1
H38 H 0.216320 -0.142563 -0.052579 0.045 Uiso 0.5 1 calc R U P A -1
C39 C 0.329(2) 0.0043(16) 0.0815(15) 0.048(4) Uani 0.5 1 d . . P A -1
H39 H 0.250016 0.003868 0.122200 0.058 Uiso 0.5 1 calc R U P A -1
C40 C 0.4611(5) 0.0926(4) 0.1265(4) 0.0387(10) Uani 0.5 1 d . . P A -1
H40 H 0.473735 0.154209 0.196713 0.046 Uiso 0.5 1 calc R U P A -1
C41 C 0.5754(19) 0.0892(17) 0.0661(16) 0.052(5) Uani 0.5 1 d . . P A -1
H41 H 0.667355 0.149324 0.097156 0.062 Uiso 0.5 1 calc R U P A -1
C42 C 0.5621(4) 0.0040(4) -0.0353(3) 0.0283(8) Uani 0.5 1 d . . P A -1
C43 C 0.6902(16) 0.0059(14) -0.0977(12) 0.032(2) Uani 0.5 1 d . . P A -1
H43A H 0.682398 -0.080699 -0.132794 0.047 Uiso 0.5 1 calc R U P A -1
H43B H 0.776560 0.049859 -0.043989 0.047 Uiso 0.5 1 calc R U P A -1
H43C H 0.694845 0.049823 -0.156944 0.047 Uiso 0.5 1 calc R 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 0.0033 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'
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 C14 119.16(17) . . ?
C2 C1 C15 119.93(16) . . ?
C14 C1 C15 120.89(17) . . ?
C1 C2 C3 122.49(16) . . ?
C11 C2 C1 120.07(16) . . ?
C11 C2 C3 117.40(16) . . ?
C2 C3 H3 108.4 . . ?
C2 C3 C10 111.62(14) . 2_656 ?
C4 C3 C2 108.33(14) . . ?
C4 C3 H3 108.4 . . ?
C4 C3 C10 111.59(14) . 2_656 ?
C10 C3 H3 108.4 2_656 . ?
C5 C4 C3 122.59(16) . . ?
C9 C4 C3 117.74(15) . . ?
C9 C4 C5 119.64(15) . . ?
C4 C5 C6 119.58(17) . . ?
C4 C5 C17 119.58(15) . . ?
C6 C5 C17 120.83(16) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.07(16) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.28(17) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.08(18) . . ?
C9 C8 H8 120.0 . . ?
C4 C9 C10 116.58(15) . . ?
C8 C9 C4 120.33(16) . . ?
C8 C9 C10 123.06(16) . . ?
C3 C10 H10 108.6 2_656 . ?
C9 C10 C3 110.76(13) . 2_656 ?
C9 C10 H10 108.6 . . ?
C11 C10 C3 111.48(13) . 2_656 ?
C11 C10 C9 108.69(15) . . ?
C11 C10 H10 108.6 . . ?
C2 C11 C10 116.95(15) . . ?
C12 C11 C2 120.17(17) . . ?
C12 C11 C10 122.82(16) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.86(18) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.36(16) . . ?
C14 C13 H13 119.8 . . ?
C1 C14 H14 119.8 . . ?
C13 C14 C1 120.32(17) . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C1 177.3(2) . . ?
C15 C16 H16 180.0 . . ?
C18 C17 C5 176.42(19) . . ?
C17 C18 H18 180.0 . . ?
C20 C19 C32 119.41(17) . . ?
C20 C19 C33 121.03(16) . . ?
C32 C19 C33 119.55(17) . . ?
C19 C20 C21 123.47(16) . . ?
C29 C20 C19 119.53(16) . . ?
C29 C20 C21 117.00(15) . . ?
C20 C21 H21 108.5 . . ?
C20 C21 C28 111.94(14) . 2_565 ?
C22 C21 C20 107.57(14) . . ?
C22 C21 H21 108.5 . . ?
C22 C21 C28 111.62(14) . 2_565 ?
C28 C21 H21 108.5 2_565 . ?
C23 C22 C21 123.42(16) . . ?
C27 C22 C21 117.05(15) . . ?
C27 C22 C23 119.54(16) . . ?
C22 C23 C24 119.60(17) . . ?
C22 C23 C35 121.10(16) . . ?
C24 C23 C35 119.28(16) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.46(17) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.05(17) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.08(17) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C28 117.06(15) . . ?
C26 C27 C22 120.26(17) . . ?
C26 C27 C28 122.67(16) . . ?
C21 C28 H28 108.1 2_565 . ?
C27 C28 C21 112.29(14) . 2_565 ?
C27 C28 H28 108.1 . . ?
C27 C28 C29 108.00(14) . . ?
C29 C28 C21 112.06(14) . 2_565 ?
C29 C28 H28 108.1 . . ?
C20 C29 C28 117.19(15) . . ?
C30 C29 C20 120.27(17) . . ?
C30 C29 C28 122.54(16) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.13(17) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.08(17) . . ?
C32 C31 H31 120.0 . . ?
C19 C32 H32 119.7 . . ?
C31 C32 C19 120.55(18) . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C19 178.2(2) . . ?
C33 C34 H34 180.0 . . ?
C36 C35 C23 176.4(2) . . ?
C35 C36 H36 180.0 . . ?
C38 C37 H37 119.8 . . ?
C38 C37 C42 120.4(10) . . ?
C42 C37 H37 119.8 . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.2(10) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.8(15) . . ?
C40 C39 H39 119.1 . . ?
C39 C40 H40 121.1 . . ?
C39 C40 C41 117.7(11) . . ?
C41 C40 H40 121.1 . . ?
C40 C41 H41 118.4 . . ?
C42 C41 C40 123.2(14) . . ?
C42 C41 H41 118.4 . . ?
C37 C42 C43 121.7(8) . . ?
C41 C42 C37 117.6(12) . . ?
C41 C42 C43 120.8(10) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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
C1 C2 1.401(3) . ?
C1 C14 1.404(3) . ?
C1 C15 1.446(3) . ?
C2 C3 1.516(2) . ?
C2 C11 1.395(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.514(2) . ?
C3 C10 1.613(2) 2_656 ?
C4 C5 1.404(2) . ?
C4 C9 1.396(3) . ?
C5 C6 1.406(2) . ?
C5 C17 1.449(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.393(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(2) . ?
C9 C10 1.517(2) . ?
C10 H10 1.0000 . ?
C10 C11 1.515(3) . ?
C11 C12 1.387(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.182(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.179(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.402(3) . ?
C19 C32 1.404(3) . ?
C19 C33 1.448(3) . ?
C20 C21 1.517(2) . ?
C20 C29 1.397(2) . ?
C21 H21 1.0000 . ?
C21 C22 1.515(2) . ?
C21 C28 1.610(3) 2_565 ?
C22 C23 1.403(2) . ?
C22 C27 1.402(2) . ?
C23 C24 1.403(3) . ?
C23 C35 1.448(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.402(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(2) . ?
C27 C28 1.516(2) . ?
C28 H28 1.0000 . ?
C28 C29 1.520(2) . ?
C29 C30 1.393(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.181(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.185(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.380(13) . ?
C37 C42 1.413(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(18) . ?
C39 H39 0.9500 . ?
C39 C40 1.369(17) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(18) . ?
C41 H41 0.9500 . ?
C41 C42 1.360(18) . ?
C42 C43 1.509(17) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
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 C2 C3 C4 138.41(17) . . . . ?
C1 C2 C3 C10 -98.34(19) . . . 2_656 ?
C1 C2 C11 C10 176.92(16) . . . . ?
C1 C2 C11 C12 -0.5(3) . . . . ?
C2 C1 C14 C13 -2.0(3) . . . . ?
C2 C3 C4 C5 -137.46(17) . . . . ?
C2 C3 C4 C9 44.6(2) . . . . ?
C2 C11 C12 C13 -1.4(3) . . . . ?
C3 C2 C11 C10 -1.1(2) . . . . ?
C3 C2 C11 C12 -178.54(16) . . . . ?
C3 C4 C5 C6 -177.30(16) . . . . ?
C3 C4 C5 C17 3.5(2) . . . . ?
C3 C4 C9 C8 177.61(16) . . . . ?
C3 C4 C9 C10 -0.6(2) . . . . ?
C3 C10 C11 C2 -76.96(19) 2_656 . . . ?
C3 C10 C11 C12 100.41(19) 2_656 . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C4 C9 C10 C3 78.37(19) . . . 2_656 ?
C4 C9 C10 C11 -44.4(2) . . . . ?
C5 C4 C9 C8 -0.4(3) . . . . ?
C5 C4 C9 C10 -178.61(16) . . . . ?
C5 C6 C7 C8 -0.9(3) . . . . ?
C6 C7 C8 C9 1.1(3) . . . . ?
C7 C8 C9 C4 -0.4(3) . . . . ?
C7 C8 C9 C10 177.63(17) . . . . ?
C8 C9 C10 C3 -99.76(19) . . . 2_656 ?
C8 C9 C10 C11 137.44(17) . . . . ?
C9 C4 C5 C6 0.6(3) . . . . ?
C9 C4 C5 C17 -178.52(16) . . . . ?
C9 C10 C11 C2 45.4(2) . . . . ?
C9 C10 C11 C12 -137.23(17) . . . . ?
C10 C3 C4 C5 99.27(19) 2_656 . . . ?
C10 C3 C4 C9 -78.70(19) 2_656 . . . ?
C10 C11 C12 C13 -178.71(16) . . . . ?
C11 C2 C3 C4 -43.6(2) . . . . ?
C11 C2 C3 C10 79.63(18) . . . 2_656 ?
C11 C12 C13 C14 1.7(3) . . . . ?
C12 C13 C14 C1 0.0(3) . . . . ?
C14 C1 C2 C3 -179.87(16) . . . . ?
C14 C1 C2 C11 2.2(3) . . . . ?
C15 C1 C2 C3 1.6(3) . . . . ?
C15 C1 C2 C11 -176.29(16) . . . . ?
C15 C1 C14 C13 176.50(17) . . . . ?
C17 C5 C6 C7 179.15(17) . . . . ?
C19 C20 C21 C22 133.82(18) . . . . ?
C19 C20 C21 C28 -103.2(2) . . . 2_565 ?
C19 C20 C29 C28 -178.96(16) . . . . ?
C19 C20 C29 C30 0.7(3) . . . . ?
C20 C19 C32 C31 1.0(3) . . . . ?
C20 C21 C22 C23 -133.99(18) . . . . ?
C20 C21 C22 C27 46.0(2) . . . . ?
C20 C29 C30 C31 1.0(3) . . . . ?
C21 C20 C29 C28 1.5(2) . . . . ?
C21 C20 C29 C30 -178.85(16) . . . . ?
C21 C22 C23 C24 179.21(17) . . . . ?
C21 C22 C23 C35 0.8(3) . . . . ?
C21 C22 C27 C26 -178.96(16) . . . . ?
C21 C22 C27 C28 -0.3(2) . . . . ?
C21 C28 C29 C20 -79.83(19) 2_565 . . . ?
C21 C28 C29 C30 100.5(2) 2_565 . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C22 C27 C28 C21 79.1(2) . . . 2_565 ?
C22 C27 C28 C29 -45.0(2) . . . . ?
C23 C22 C27 C26 1.1(3) . . . . ?
C23 C22 C27 C28 179.71(16) . . . . ?
C23 C24 C25 C26 0.0(3) . . . . ?
C24 C25 C26 C27 0.3(3) . . . . ?
C25 C26 C27 C22 -0.8(3) . . . . ?
C25 C26 C27 C28 -179.37(17) . . . . ?
C26 C27 C28 C21 -102.28(19) . . . 2_565 ?
C26 C27 C28 C29 133.66(18) . . . . ?
C27 C22 C23 C24 -0.8(3) . . . . ?
C27 C22 C23 C35 -179.26(17) . . . . ?
C27 C28 C29 C20 44.4(2) . . . . ?
C27 C28 C29 C30 -135.27(18) . . . . ?
C28 C21 C22 C23 102.84(19) 2_565 . . . ?
C28 C21 C22 C27 -77.14(19) 2_565 . . . ?
C28 C29 C30 C31 -179.38(18) . . . . ?
C29 C20 C21 C22 -46.7(2) . . . . ?
C29 C20 C21 C28 76.30(19) . . . 2_565 ?
C29 C30 C31 C32 -1.7(3) . . . . ?
C30 C31 C32 C19 0.6(3) . . . . ?
C32 C19 C20 C21 177.82(17) . . . . ?
C32 C19 C20 C29 -1.7(3) . . . . ?
C33 C19 C20 C21 -3.4(3) . . . . ?
C33 C19 C20 C29 177.12(17) . . . . ?
C33 C19 C32 C31 -177.79(18) . . . . ?
C35 C23 C24 C25 178.78(18) . . . . ?
C37 C38 C39 C40 3(2) . . . . ?
C38 C37 C42 C41 3(2) . . . . ?
C38 C37 C42 C43 -177.9(11) . . . . ?
C38 C39 C40 C41 -1(2) . . . . ?
C39 C40 C41 C42 1(2) . . . . ?
C40 C41 C42 C37 -2(2) . . . . ?
C40 C41 C42 C43 179.3(12) . . . . ?
C42 C37 C38 C39 -3.7(17) . . . . ?
