#------------------------------------------------------------------------------
#$Date: 2019-11-23 16:31:50 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/32/1553244.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_1553244
loop_
_publ_author_name
'Hoang, Giang T.'
'Kubo, Tomohiro'
'Young, Victor G.'
'Kautzky, Jacob A.'
'Wissinger, Jane E.'
_publ_section_title
;
 Illustrating the Utility of X-ray Crystallography for Structure
 Elucidation through a Tandem Aldol Condensation/Diels--Alder Reaction
 Sequence
;
_journal_issue                   8
_journal_name_full               'Journal of Chemical Education'
_journal_page_first              1381
_journal_paper_doi               10.1021/acs.jchemed.5b00027
_journal_volume                  92
_journal_year                    2015
_chemical_formula_moiety         'C37 H28 O'
_chemical_formula_sum            'C37 H28 O'
_chemical_formula_weight         488.59
_chemical_name_common            12156a
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.516(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6881(13)
_cell_length_b                   17.6933(19)
_cell_length_c                   12.7663(14)
_cell_measurement_reflns_used    2947
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      2.50
_cell_volume                     2617.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            30317
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008/1)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0434P)²+0.6625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                4535
_reflns_number_total             5968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            12156a.cif
_cod_data_source_block           12156a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1553244
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.62257(8) 0.70079(5) 0.49268(7) 0.0332(2) Uani 1 1 d .
C1 C 0.64991(10) 0.69202(7) 0.58573(10) 0.0267(3) Uani 1 1 d .
C2 C 0.67764(10) 0.61829(7) 0.64817(10) 0.0273(3) Uani 1 1 d .
C3 C 0.78745(10) 0.64549(7) 0.71543(10) 0.0277(3) Uani 1 1 d .
C4 C 0.77816(10) 0.72002(7) 0.73403(9) 0.0269(3) Uani 1 1 d .
C5 C 0.66074(10) 0.74809(7) 0.67869(9) 0.0264(3) Uani 1 1 d .
C6 C 0.57075(11) 0.71010(7) 0.74557(10) 0.0284(3) Uani 1 1 d .
H6A H 0.6000 0.7166 0.8222 0.034 Uiso 1 1 calc R
C7 C 0.57815(11) 0.62407(7) 0.71772(10) 0.0304(3) Uani 1 1 d .
H7A H 0.5957 0.5934 0.7827 0.036 Uiso 1 1 calc R
H7B H 0.5045 0.6063 0.6783 0.036 Uiso 1 1 calc R
C8 C 0.68741(11) 0.54826(7) 0.58364(10) 0.0288(3) Uani 1 1 d .
C9 C 0.62422(12) 0.48332(8) 0.59566(12) 0.0382(3) Uani 1 1 d .
H9A H 0.5714 0.4821 0.6462 0.046 Uiso 1 1 calc R
C10 C 0.63780(13) 0.41994(8) 0.53409(13) 0.0440(4) Uani 1 1 d .
H10A H 0.5939 0.3757 0.5426 0.053 Uiso 1 1 calc R
C11 C 0.71430(13) 0.42080(8) 0.46098(12) 0.0423(4) Uani 1 1 d .
H11A H 0.7230 0.3774 0.4188 0.051 Uiso 1 1 calc R
C12 C 0.77812(13) 0.48482(8) 0.44919(12) 0.0417(3) Uani 1 1 d .
H12A H 0.8317 0.4855 0.3993 0.050 Uiso 1 1 calc R
C13 C 0.76459(12) 0.54806(8) 0.50961(11) 0.0357(3) Uani 1 1 d .
H13A H 0.8087 0.5921 0.5005 0.043 Uiso 1 1 calc R
C14 C 0.88170(11) 0.59471(8) 0.76028(10) 0.0300(3) Uani 1 1 d .
C15 C 0.85785(13) 0.52664(8) 0.80736(11) 0.0368(3) Uani 1 1 d .
H15A H 0.7802 0.5102 0.8050 0.044 Uiso 1 1 calc R
C16 C 0.94649(14) 0.48277(9) 0.85769(12) 0.0462(4) Uani 1 1 d .
H16A H 0.9292 0.4371 0.8915 0.055 Uiso 1 1 calc R
C17 C 1.06002(14) 0.50507(9) 0.85903(13) 0.0489(4) Uani 1 1 d .
H17A H 1.1206 0.4749 0.8939 0.059 Uiso 1 1 calc R
C18 C 1.08497(13) 0.57118(9) 0.80970(12) 0.0449(4) Uani 1 1 d .
H18A H 1.1630 0.5861 0.8093 0.054 Uiso 1 1 calc R
C19 C 0.99649(12) 0.61586(8) 0.76073(11) 0.0365(3) Uani 1 1 d .
H19A H 1.0143 0.6615 0.7271 0.044 Uiso 1 1 calc R
C20 C 0.85624(10) 0.76387(7) 0.81236(10) 0.0282(3) Uani 1 1 d .
C21 C 0.88126(11) 0.73491(8) 0.91426(10) 0.0332(3) Uani 1 1 d .
H21A H 0.8454 0.6894 0.9323 0.040 Uiso 1 1 calc R
C22 C 0.95758(12) 0.77147(9) 0.98950(11) 0.0408(3) Uani 1 1 d .
H22A H 0.9734 0.7513 1.0588 0.049 Uiso 1 1 calc R
C23 C 1.01050(13) 0.83715(9) 0.96384(12) 0.0443(4) Uani 1 1 d .
H23A H 1.0635 0.8620 1.0153 0.053 Uiso 1 1 calc R
C24 C 0.98667(12) 0.86697(9) 0.86364(12) 0.0422(4) Uani 1 1 d .
H24A H 1.0235 0.9123 0.8461 0.051 Uiso 1 1 calc R
C25 C 0.90892(11) 0.83093(8) 0.78817(11) 0.0339(3) Uani 1 1 d .
H25A H 0.8917 0.8523 0.7196 0.041 Uiso 1 1 calc R
C26 C 0.64733(10) 0.83178(7) 0.65832(10) 0.0272(3) Uani 1 1 d .
C27 C 0.62823(12) 0.88022(8) 0.73991(11) 0.0340(3) Uani 1 1 d .
H27A H 0.6239 0.8604 0.8084 0.041 Uiso 1 1 calc R
C28 C 0.61551(12) 0.95712(8) 0.72215(12) 0.0381(3) Uani 1 1 d .
H28A H 0.6036 0.9896 0.7790 0.046 Uiso 1 1 calc R
C29 C 0.61993(12) 0.98719(8) 0.62324(12) 0.0395(3) Uani 1 1 d .
H29A H 0.6093 1.0399 0.6113 0.047 Uiso 1 1 calc R
C30 C 0.63990(13) 0.93995(8) 0.54184(12) 0.0402(3) Uani 1 1 d .
H30A H 0.6438 0.9602 0.4735 0.048 Uiso 1 1 calc R
C31 C 0.65437(12) 0.86293(8) 0.55921(11) 0.0333(3) Uani 1 1 d .
H31A H 0.6693 0.8310 0.5027 0.040 Uiso 1 1 calc R
C32 C 0.44784(11) 0.73882(7) 0.72691(10) 0.0303(3) Uani 1 1 d .
C33 C 0.38175(13) 0.73524(9) 0.80969(12) 0.0421(4) Uani 1 1 d .
H33A H 0.4154 0.7164 0.8763 0.051 Uiso 1 1 calc R
C34 C 0.26768(14) 0.75866(11) 0.79682(14) 0.0525(4) Uani 1 1 d .
H34A H 0.2238 0.7556 0.8543 0.063 Uiso 1 1 calc R
C35 C 0.21804(13) 0.78631(10) 0.70097(14) 0.0489(4) Uani 1 1 d .
H35A H 0.1401 0.8029 0.6922 0.059 Uiso 1 1 calc R
C36 C 0.28148(13) 0.78983(9) 0.61774(13) 0.0451(4) Uani 1 1 d .
H36A H 0.2472 0.8087 0.5513 0.054 Uiso 1 1 calc R
C37 C 0.39554(12) 0.76597(8) 0.63052(11) 0.0371(3) Uani 1 1 d .
H37A H 0.4385 0.7683 0.5723 0.044 Uiso 1 1 calc R
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 C1 C5 131.66(12)
O1 C1 C2 129.26(11)
C5 C1 C2 98.99(10)
C8 C2 C3 116.78(10)
C8 C2 C1 116.17(10)
C3 C2 C1 97.39(10)
C8 C2 C7 118.93(10)
C3 C2 C7 107.13(10)
C1 C2 C7 96.73(9)
C4 C3 C14 126.89(11)
C4 C3 C2 109.07(11)
C14 C3 C2 123.77(11)
C3 C4 C20 125.09(11)
C3 C4 C5 108.79(11)
C20 C4 C5 124.99(11)
C26 C5 C1 120.25(10)
C26 C5 C4 117.50(10)
C1 C5 C4 97.13(9)
C26 C5 C6 116.56(10)
C1 C5 C6 98.52(10)
C4 C5 C6 103.29(10)
C32 C6 C7 111.70(10)
C32 C6 C5 117.08(11)
C7 C6 C5 103.24(10)
C32 C6 H6A 108.2
C7 C6 H6A 108.2
C5 C6 H6A 108.2
C2 C7 C6 105.11(10)
C2 C7 H7A 110.7
C6 C7 H7A 110.7
C2 C7 H7B 110.7
C6 C7 H7B 110.7
H7A C7 H7B 108.8
C9 C8 C13 118.44(12)
C9 C8 C2 122.97(12)
C13 C8 C2 118.58(12)
C8 C9 C10 120.30(14)
C8 C9 H9A 119.8
C10 C9 H9A 119.8
C11 C10 C9 120.49(14)
C11 C10 H10A 119.8
C9 C10 H10A 119.8
C10 C11 C12 119.58(14)
C10 C11 H11A 120.2
C12 C11 H11A 120.2
C11 C12 C13 120.22(14)
C11 C12 H12A 119.9
C13 C12 H12A 119.9
C12 C13 C8 120.96(13)
C12 C13 H13A 119.5
C8 C13 H13A 119.5
C15 C14 C19 118.60(13)
C15 C14 C3 120.84(12)
C19 C14 C3 120.49(12)
C16 C15 C14 120.42(14)
C16 C15 H15A 119.8
C14 C15 H15A 119.8
C17 C16 C15 120.32(15)
C17 C16 H16A 119.8
C15 C16 H16A 119.8
C18 C17 C16 119.80(14)
C18 C17 H17A 120.1
C16 C17 H17A 120.1
C17 C18 C19 120.07(15)
C17 C18 H18A 120.0
C19 C18 H18A 120.0
C18 C19 C14 120.73(14)
C18 C19 H19A 119.6
C14 C19 H19A 119.6
C25 C20 C21 118.46(12)
C25 C20 C4 123.27(12)
C21 C20 C4 118.23(12)
C22 C21 C20 120.92(13)
C22 C21 H21A 119.5
C20 C21 H21A 119.5
C23 C22 C21 119.93(14)
C23 C22 H22A 120.0
C21 C22 H22A 120.0
C22 C23 C24 120.12(13)
C22 C23 H23A 119.9
C24 C23 H23A 119.9
C23 C24 C25 120.14(14)
C23 C24 H24A 119.9
C25 C24 H24A 119.9
C20 C25 C24 120.41(13)
C20 C25 H25A 119.8
C24 C25 H25A 119.8
C27 C26 C31 118.13(12)
C27 C26 C5 119.98(12)
C31 C26 C5 121.88(11)
C28 C27 C26 120.52(13)
C28 C27 H27A 119.7
C26 C27 H27A 119.7
C29 C28 C27 120.92(13)
C29 C28 H28A 119.5
C27 C28 H28A 119.5
C30 C29 C28 119.19(13)
C30 C29 H29A 120.4
C28 C29 H29A 120.4
C29 C30 C31 120.32(14)
C29 C30 H30A 119.8
C31 C30 H30A 119.8
C30 C31 C26 120.90(13)
C30 C31 H31A 119.5
C26 C31 H31A 119.5
C37 C32 C33 117.80(13)
C37 C32 C6 123.74(12)
C33 C32 C6 118.41(12)
C34 C33 C32 121.21(15)
C34 C33 H33A 119.4
C32 C33 H33A 119.4
C35 C34 C33 119.99(15)
C35 C34 H34A 120.0
C33 C34 H34A 120.0
C34 C35 C36 119.81(14)
C34 C35 H35A 120.1
C36 C35 H35A 120.1
C35 C36 C37 120.17(15)
C35 C36 H36A 119.9
C37 C36 H36A 119.9
C32 C37 C36 121.01(14)
C32 C37 H37A 119.5
C36 C37 H37A 119.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.1992(15)
C1 C5 1.5393(17)
C1 C2 1.5409(18)
C2 C8 1.5005(17)
C2 C3 1.5257(17)
C2 C7 1.5560(18)
C3 C4 1.3469(18)
C3 C14 1.4777(18)
C4 C20 1.4819(17)
C4 C5 1.5412(17)
C5 C26 1.5080(17)
C5 C6 1.5881(17)
C6 C32 1.5131(17)
C6 C7 1.5680(18)
C6 H6A 1.0000
C7 H7A 0.9900
C7 H7B 0.9900
C8 C9 1.3851(19)
C8 C13 1.3892(19)
C9 C10 1.390(2)
C9 H9A 0.9500
C10 C11 1.374(2)
C10 H10A 0.9500
C11 C12 1.375(2)
C11 H11A 0.9500
C12 C13 1.3799(19)
C12 H12A 0.9500
C13 H13A 0.9500
C14 C15 1.390(2)
C14 C19 1.3922(19)
C15 C16 1.384(2)
C15 H15A 0.9500
C16 C17 1.382(2)
C16 H16A 0.9500
C17 C18 1.378(2)
C17 H17A 0.9500
C18 C19 1.384(2)
C18 H18A 0.9500
C19 H19A 0.9500
C20 C25 1.3899(19)
C20 C21 1.3933(18)
C21 C22 1.3830(19)
C21 H21A 0.9500
C22 C23 1.376(2)
C22 H22A 0.9500
C23 C24 1.378(2)
C23 H23A 0.9500
C24 C25 1.3899(19)
C24 H24A 0.9500
C25 H25A 0.9500
C26 C27 1.3893(18)
C26 C31 1.3925(18)
C27 C28 1.384(2)
C27 H27A 0.9500
C28 C29 1.377(2)
C28 H28A 0.9500
C29 C30 1.377(2)
C29 H29A 0.9500
C30 C31 1.3873(19)
C30 H30A 0.9500
C31 H31A 0.9500
C32 C37 1.3863(19)
C32 C33 1.3897(19)
C33 C34 1.385(2)
C33 H33A 0.9500
C34 C35 1.374(2)
C34 H34A 0.9500
C35 C36 1.374(2)
C35 H35A 0.9500
C36 C37 1.388(2)
C36 H36A 0.9500
C37 H37A 0.9500
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
O1 C1 C2 C8 8.98(19)
C5 C1 C2 C8 -174.29(10)
O1 C1 C2 C3 133.73(14)
C5 C1 C2 C3 -49.54(10)
O1 C1 C2 C7 -117.94(14)
C5 C1 C2 C7 58.78(10)
C8 C2 C3 C4 156.16(11)
C1 C2 C3 C4 31.86(12)
C7 C2 C3 C4 -67.57(13)
C8 C2 C3 C14 -29.44(17)
C1 C2 C3 C14 -153.74(11)
C7 C2 C3 C14 106.83(13)
C14 C3 C4 C20 -6.5(2)
C2 C3 C4 C20 167.68(11)
C14 C3 C4 C5 -174.84(12)
C2 C3 C4 C5 -0.66(14)
O1 C1 C5 C26 -6.7(2)
C2 C1 C5 C26 176.65(10)
O1 C1 C5 C4 -134.45(14)
C2 C1 C5 C4 48.95(10)
O1 C1 C5 C6 120.90(14)
C2 C1 C5 C6 -55.71(10)
C3 C4 C5 C26 -160.44(11)
C20 C4 C5 C26 31.21(17)
C3 C4 C5 C1 -30.83(12)
C20 C4 C5 C1 160.82(12)
C3 C4 C5 C6 69.71(12)
C20 C4 C5 C6 -98.64(13)
C26 C5 C6 C32 37.06(15)
C1 C5 C6 C32 -93.06(12)
C4 C5 C6 C32 167.48(10)
C26 C5 C6 C7 160.20(10)
C1 C5 C6 C7 30.09(11)
C4 C5 C6 C7 -69.38(11)
C8 C2 C7 C6 -163.55(10)
C3 C2 C7 C6 61.29(12)
C1 C2 C7 C6 -38.61(11)
C32 C6 C7 C2 132.06(11)
C5 C6 C7 C2 5.41(12)
C3 C2 C8 C9 120.09(14)
C1 C2 C8 C9 -125.79(13)
C7 C2 C8 C9 -10.91(18)
C3 C2 C8 C13 -58.88(16)
C1 C2 C8 C13 55.24(16)
C7 C2 C8 C13 170.13(12)
C13 C8 C9 C10 -0.5(2)
C2 C8 C9 C10 -179.44(13)
C8 C9 C10 C11 0.3(2)
C9 C10 C11 C12 0.3(2)
C10 C11 C12 C13 -0.7(2)
C11 C12 C13 C8 0.5(2)
C9 C8 C13 C12 0.1(2)
C2 C8 C13 C12 179.11(13)
C4 C3 C14 C15 129.72(15)
C2 C3 C14 C15 -43.66(18)
C4 C3 C14 C19 -47.16(19)
C2 C3 C14 C19 139.46(13)
C19 C14 C15 C16 2.9(2)
C3 C14 C15 C16 -174.03(13)
C14 C15 C16 C17 -1.9(2)
C15 C16 C17 C18 -0.2(2)
C16 C17 C18 C19 1.3(2)
C17 C18 C19 C14 -0.2(2)
C15 C14 C19 C18 -1.9(2)
C3 C14 C19 C18 175.08(12)
C3 C4 C20 C25 129.27(15)
C5 C4 C20 C25 -64.24(18)
C3 C4 C20 C21 -48.31(18)
C5 C4 C20 C21 118.18(14)
C25 C20 C21 C22 -0.6(2)
C4 C20 C21 C22 177.07(12)
C20 C21 C22 C23 -0.4(2)
C21 C22 C23 C24 0.7(2)
C22 C23 C24 C25 0.1(2)
C21 C20 C25 C24 1.45(19)
C4 C20 C25 C24 -176.13(12)
C23 C24 C25 C20 -1.2(2)
C1 C5 C26 C27 163.88(11)
C4 C5 C26 C27 -78.37(15)
C6 C5 C26 C27 44.99(16)
C1 C5 C26 C31 -16.63(18)
C4 C5 C26 C31 101.12(14)
C6 C5 C26 C31 -135.52(12)
C31 C26 C27 C28 0.64(19)
C5 C26 C27 C28 -179.85(12)
C26 C27 C28 C29 0.9(2)
C27 C28 C29 C30 -1.5(2)
C28 C29 C30 C31 0.6(2)
C29 C30 C31 C26 1.0(2)
C27 C26 C31 C30 -1.6(2)
C5 C26 C31 C30 178.95(12)
C7 C6 C32 C37 -87.10(15)
C5 C6 C32 C37 31.60(18)
C7 C6 C32 C33 90.34(14)
C5 C6 C32 C33 -150.96(12)
C37 C32 C33 C34 -0.6(2)
C6 C32 C33 C34 -178.19(14)
C32 C33 C34 C35 -0.2(3)
C33 C34 C35 C36 0.7(3)
C34 C35 C36 C37 -0.4(2)
C33 C32 C37 C36 1.0(2)
C6 C32 C37 C36 178.41(13)
C35 C36 C37 C32 -0.5(2)
