# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_I
_chemical_name_systematic        ?
_chemical_name_common            
'2,5-bis(hexyloxy)-1,4-phenylene-bis(1,3-diphenylfulvene) dimer'
_chemical_formula_moiety         'C54 H54 O2'
_chemical_formula_sum            'C54 H54 O2'
_chemical_formula_iupac          'C54 H54 O2'
_chemical_formula_weight         734.97

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0302(19)
_cell_length_b                   14.195(3)
_cell_length_c                   15.533(3)
_cell_angle_alpha                79.160(2)
_cell_angle_beta                 75.233(2)
_cell_angle_gamma                77.829(2)
_cell_volume                     2069.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5410
_cell_measurement_theta_min      2.1569
_cell_measurement_theta_max      27.8092
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       rectangular
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             788

_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            43327
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_full        28.05
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             9982
_reflns_number_gt                6836
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1389
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_number_reflns         9982
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0640P)²+0.3908P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX 2 (Bruker AXS Inc., 2013)'
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXP (Sheldrick, 2013)'
_computing_publication_material  'SHELXL (Sheldrick, 2013)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.71901(12) 0.67710(7) 0.39624(7) 0.0253(3) Uani d . . . 1 . .
O O2 0.74540(12) 0.32987(7) 0.62493(7) 0.0254(3) Uani d . . . 1 . .
C C1 0.73810(15) 0.58840(10) 0.44952(10) 0.0179(3) Uani d . . . 1 . .
C C2 0.68870(14) 0.51206(10) 0.42740(9) 0.0161(3) Uani d . . . 1 . .
C C3 0.69228(15) 0.42454(10) 0.48720(10) 0.0182(3) Uani d . . . 1 . .
H H3 0.6595 0.3718 0.4744 0.022 Uiso calc U . R 1 . .
C C4 0.74226(15) 0.41324(10) 0.56433(10) 0.0177(3) Uani d . . . 1 . .
C C5 0.79735(14) 0.48825(10) 0.58402(9) 0.0160(3) Uani d . . . 1 . .
C C6 0.79251(15) 0.57557(10) 0.52486(10) 0.0187(3) Uani d . . . 1 . .
H H6 0.8277 0.6277 0.5369 0.022 Uiso calc U . R 1 . .
C C7 0.81024(16) 0.74417(11) 0.39157(10) 0.0222(3) Uani d . . . 1 . .
H H7A 0.9053 0.721 0.3568 0.027 Uiso calc U . R 1 . .
H H7B 0.8168 0.7501 0.4528 0.027 Uiso calc U . R 1 . .
C C8 0.74952(18) 0.84136(11) 0.34578(11) 0.0257(4) Uani d . . . 1 . .
H H8A 0.812 0.8883 0.3417 0.031 Uiso calc U . R 1 . .
H H8B 0.658 0.865 0.3844 0.031 Uiso calc U . R 1 . .
C C9 0.72845(16) 0.84220(11) 0.25234(10) 0.0228(3) Uani d . . . 1 . .
H H9A 0.6631 0.7975 0.2557 0.027 Uiso calc U . R 1 . .
H H9B 0.8191 0.818 0.2131 0.027 Uiso calc U . R 1 . .
C C10 0.67034(16) 0.94381(11) 0.21086(10) 0.0230(3) Uani d . . . 1 . .
H H10A 0.5832 0.9694 0.2525 0.028 Uiso calc U . R 1 . .
H H10B 0.7387 0.9872 0.2046 0.028 Uiso calc U . R 1 . .
C C11 0.63921(18) 0.94748(11) 0.11973(11) 0.0273(4) Uani d . . . 1 . .
H H11A 0.5636 0.9098 0.1267 0.033 Uiso calc U . R 1 . .
H H11B 0.7237 0.9163 0.0795 0.033 Uiso calc U . R 1 . .
C C12 0.59507(19) 1.05109(12) 0.07648(12) 0.0342(4) Uani d . . . 1 . .
H H12A 0.5753 1.0498 0.0182 0.051 Uiso calc U . R 1 . .
H H12B 0.6707 1.0882 0.0677 0.051 Uiso calc U . R 1 . .
H H12C 0.5108 1.0821 0.1157 0.051 Uiso calc U . R 1 . .
C C13 0.66028(16) 0.26109(11) 0.62271(10) 0.0226(3) Uani d . . . 1 . .
H H13A 0.701 0.2263 0.5699 0.027 Uiso calc U . R 1 . .
H H13B 0.5645 0.2948 0.6189 0.027 Uiso calc U . R 1 . .
C C14 0.65688(16) 0.19068(11) 0.70861(11) 0.0236(3) Uani d . . . 1 . .
H H14A 0.5989 0.1419 0.7094 0.028 Uiso calc U . R 1 . .
H H14B 0.6113 0.2267 0.7602 0.028 Uiso calc U . R 1 . .
C C15 0.80108(16) 0.13771(11) 0.72082(10) 0.0228(3) Uani d . . . 1 . .
H H15A 0.8466 0.1017 0.6693 0.027 Uiso calc U . R 1 . .
H H15B 0.859 0.1865 0.72 0.027 Uiso calc U . R 1 . .
C C16 0.79760(16) 0.06687(11) 0.80738(10) 0.0230(3) Uani d . . . 1 . .
H H16A 0.736 0.0199 0.8098 0.028 Uiso calc U . R 1 . .
H H16B 0.757 0.1032 0.8592 0.028 Uiso calc U . R 1 . .
C C17 0.94174(17) 0.01133(12) 0.81566(11) 0.0304(4) Uani d . . . 1 . .
H H17A 1.0047 0.0587 0.809 0.037 Uiso calc U . R 1 . .
H H17B 0.9795 -0.028 0.7657 0.037 Uiso calc U . R 1 . .
C C18 0.94326(19) -0.05576(13) 0.90433(12) 0.0364(4) Uani d . . . 1 . .
H H18A 1.0392 -0.0889 0.905 0.055 Uiso calc U . R 1 . .
H H18B 0.8834 -0.1042 0.9109 0.055 Uiso calc U . R 1 . .
H H18C 0.9081 -0.0174 0.9542 0.055 Uiso calc U . R 1 . .
C C19 0.54977(15) 0.49649(10) 0.21818(9) 0.0168(3) Uani d . . . 1 . .
C C20 0.48054(15) 0.42792(10) 0.20857(10) 0.0182(3) Uani d . . . 1 . .
H H20 0.4478 0.4265 0.1567 0.022 Uiso calc U . R 1 . .
C C21 0.46396(14) 0.35659(10) 0.29024(10) 0.0178(3) Uani d . . . 1 . .
C C22 0.52387(15) 0.38302(10) 0.34912(10) 0.0184(3) Uani d . . . 1 . .
H H22 0.5278 0.3491 0.4075 0.022 Uiso calc U . R 1 . .
C C23 0.58109(14) 0.47119(10) 0.30904(9) 0.0164(3) Uani d . . . 1 . .
C C24 0.64395(14) 0.52717(10) 0.34327(10) 0.0172(3) Uani d . . . 1 . .
H H24 0.6616 0.5863 0.3056 0.021 Uiso calc U . R 1 . .
C C25 0.58875(15) 0.57872(10) 0.14898(10) 0.0179(3) Uani d . . . 1 . .
C C26 0.71955(15) 0.60732(10) 0.13113(10) 0.0191(3) Uani d . . . 1 . .
H H26 0.7852 0.5748 0.1661 0.023 Uiso calc U . R 1 . .
C C27 0.75474(16) 0.68252(11) 0.06303(10) 0.0222(3) Uani d . . . 1 . .
H H27 0.8437 0.7013 0.0521 0.027 Uiso calc U . R 1 . .
C C28 0.66046(17) 0.73020(11) 0.01099(11) 0.0257(4) Uani d . . . 1 . .
H H28 0.6845 0.7817 -0.0356 0.031 Uiso calc U . R 1 . .
C C29 0.53083(17) 0.70234(11) 0.02732(11) 0.0275(4) Uani d . . . 1 . .
H H29 0.4662 0.7345 -0.0085 0.033 Uiso calc U . R 1 . .
C C30 0.49522(16) 0.62777(11) 0.09571(10) 0.0228(3) Uani d . . . 1 . .
H H30 0.4058 0.6097 0.1066 0.027 Uiso calc U . R 1 . .
C C31 0.39527(15) 0.27147(11) 0.30450(10) 0.0193(3) Uani d . . . 1 . .
C C32 0.32754(16) 0.25605(11) 0.24115(11) 0.0227(3) Uani d . . . 1 . .
H H32 0.3258 0.3014 0.1879 0.027 Uiso calc U . R 1 . .
C C33 0.26306(17) 0.17540(12) 0.25521(11) 0.0275(4) Uani d . . . 1 . .
H H33 0.2173 0.1663 0.2116 0.033 Uiso calc U . R 1 . .
C C34 0.26460(18) 0.10834(12) 0.33176(11) 0.0299(4) Uani d . . . 1 . .
H H34 0.2205 0.0531 0.3409 0.036 Uiso calc U . R 1 . .
C C35 0.33109(19) 0.12228(12) 0.39526(12) 0.0317(4) Uani d . . . 1 . .
H H35 0.3328 0.0763 0.4482 0.038 Uiso calc U . R 1 . .
C C36 0.39495(17) 0.20292(12) 0.38180(11) 0.0262(4) Uani d . . . 1 . .
H H36 0.4395 0.2118 0.4261 0.031 Uiso calc U . R 1 . .
C C37 0.93778(15) 0.51734(10) 0.78712(10) 0.0174(3) Uani d . . . 1 . .
C C38 0.99979(15) 0.59181(10) 0.79214(10) 0.0194(3) Uani d . . . 1 . .
H H38 1.0203 0.6039 0.8451 0.023 Uiso calc U . R 1 . .
C C39 1.03031(15) 0.65068(11) 0.70343(10) 0.0186(3) Uani d . . . 1 . .
C C40 0.98447(15) 0.61148(11) 0.64517(10) 0.0195(3) Uani d . . . 1 . .
H H40 0.9936 0.6345 0.5828 0.023 Uiso calc U . R 1 . .
C C41 0.91920(15) 0.52856(10) 0.69365(10) 0.0176(3) Uani d . . . 1 . .
C C42 0.84200(14) 0.47557(10) 0.66782(9) 0.0169(3) Uani d . . . 1 . .
H H42 0.813 0.4225 0.7109 0.02 Uiso calc U . R 1 . .
C C43 0.89516(15) 0.44051(10) 0.86064(10) 0.0174(3) Uani d . . . 1 . .
C C44 0.92350(15) 0.34251(11) 0.84822(10) 0.0198(3) Uani d . . . 1 . .
H H44 0.9681 0.3252 0.7902 0.024 Uiso calc U . R 1 . .
C C45 0.88771(16) 0.27032(11) 0.91894(11) 0.0234(3) Uani d . . . 1 . .
H H45 0.9083 0.2042 0.9091 0.028 Uiso calc U . R 1 . .
C C46 0.82209(16) 0.29390(11) 1.00386(11) 0.0235(3) Uani d . . . 1 . .
H H46 0.797 0.2444 1.0523 0.028 Uiso calc U . R 1 . .
C C47 0.79331(16) 0.39070(11) 1.01757(10) 0.0234(3) Uani d . . . 1 . .
H H47 0.7489 0.4074 1.0758 0.028 Uiso calc U . R 1 . .
C C48 0.82897(15) 0.46317(11) 0.94679(10) 0.0206(3) Uani d . . . 1 . .
H H48 0.8081 0.5291 0.957 0.025 Uiso calc U . R 1 . .
C C49 1.10081(15) 0.73546(11) 0.68196(10) 0.0203(3) Uani d . . . 1 . .
C C50 1.17763(16) 0.75261(11) 0.73923(11) 0.0249(3) Uani d . . . 1 . .
H H50 1.1808 0.71 0.794 0.03 Uiso calc U . R 1 . .
C C51 1.24931(17) 0.83047(12) 0.71773(12) 0.0297(4) Uani d . . . 1 . .
H H51 1.3015 0.8405 0.7574 0.036 Uiso calc U . R 1 . .
C C52 1.24489(18) 0.89348(12) 0.63866(12) 0.0316(4) Uani d . . . 1 . .
H H52 1.2948 0.9464 0.6234 0.038 Uiso calc U . R 1 . .
C C53 1.16703(19) 0.87890(12) 0.58181(12) 0.0337(4) Uani d . . . 1 . .
H H53 1.1623 0.9227 0.5279 0.04 Uiso calc U . R 1 . .
C C54 1.09596(17) 0.80066(12) 0.60321(11) 0.0281(4) Uani d . . . 1 . .
H H54 1.0432 0.7914 0.5636 0.034 Uiso calc U . R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . 1.3762(17) ?
O1 C7 . 1.4341(17) ?
O2 C4 . 1.3667(17) ?
O2 C13 . 1.4362(17) ?
C1 C6 . 1.380(2) ?
C1 C2 . 1.4111(19) ?
C2 C3 . 1.4041(19) ?
C2 C24 . 1.452(2) ?
C3 C4 . 1.383(2) ?
C3 H3 . 0.95 ?
C4 C5 . 1.410(2) ?
C5 C6 . 1.397(2) ?
C5 C42 . 1.4501(19) ?
C6 H6 . 0.95 ?
C7 C8 . 1.509(2) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.517(2) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.524(2) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 C11 . 1.515(2) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 C12 . 1.522(2) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 C14 . 1.507(2) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 C15 . 1.523(2) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 C16 . 1.517(2) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 C17 . 1.518(2) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 C18 . 1.522(2) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 C20 . 1.358(2) ?
C19 C25 . 1.475(2) ?
C19 C23 . 1.486(2) ?
C20 C21 . 1.464(2) ?
C20 H20 . 0.95 ?
C21 C22 . 1.357(2) ?
C21 C31 . 1.468(2) ?
C22 C23 . 1.4528(19) ?
C22 H22 . 0.95 ?
C23 C24 . 1.3613(19) ?
C24 H24 . 0.95 ?
C25 C30 . 1.397(2) ?
C25 C26 . 1.400(2) ?
C26 C27 . 1.388(2) ?
C26 H26 . 0.95 ?
C27 C28 . 1.386(2) ?
C27 H27 . 0.95 ?
C28 C29 . 1.386(2) ?
C28 H28 . 0.95 ?
C29 C30 . 1.386(2) ?
C29 H29 . 0.95 ?
C30 H30 . 0.95 ?
C31 C36 . 1.396(2) ?
C31 C32 . 1.401(2) ?
C32 C33 . 1.387(2) ?
C32 H32 . 0.95 ?
C33 C34 . 1.378(2) ?
C33 H33 . 0.95 ?
C34 C35 . 1.386(2) ?
C34 H34 . 0.95 ?
C35 C36 . 1.384(2) ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?
C37 C38 . 1.358(2) ?
C37 C43 . 1.468(2) ?
C37 C41 . 1.486(2) ?
C38 C39 . 1.466(2) ?
C38 H38 . 0.95 ?
C39 C40 . 1.360(2) ?
C39 C49 . 1.465(2) ?
C40 C41 . 1.456(2) ?
C40 H40 . 0.95 ?
C41 C42 . 1.358(2) ?
C42 H42 . 0.95 ?
C43 C48 . 1.398(2) ?
C43 C44 . 1.400(2) ?
C44 C45 . 1.384(2) ?
C44 H44 . 0.95 ?
C45 C46 . 1.384(2) ?
C45 H45 . 0.95 ?
C46 C47 . 1.388(2) ?
C46 H46 . 0.95 ?
C47 C48 . 1.387(2) ?
C47 H47 . 0.95 ?
C48 H48 . 0.95 ?
C49 C54 . 1.393(2) ?
C49 C50 . 1.398(2) ?
C50 C51 . 1.387(2) ?
C50 H50 . 0.95 ?
C51 C52 . 1.381(2) ?
C51 H51 . 0.95 ?
C52 C53 . 1.386(3) ?
C52 H52 . 0.95 ?
C53 C54 . 1.388(2) ?
C53 H53 . 0.95 ?
C54 H54 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 O1 C7 . . 118.22(11) ?
C4 O2 C13 . . 118.35(11) ?
O1 C1 C6 . . 122.38(13) ?
O1 C1 C2 . . 116.42(12) ?
C6 C1 C2 . . 121.01(13) ?
C3 C2 C1 . . 117.05(13) ?
C3 C2 C24 . . 124.44(13) ?
C1 C2 C24 . . 118.45(13) ?
C4 C3 C2 . . 121.67(13) ?
C4 C3 H3 . . 119.2 ?
C2 C3 H3 . . 119.2 ?
O2 C4 C3 . . 123.47(13) ?
O2 C4 C5 . . 115.50(12) ?
C3 C4 C5 . . 121.01(13) ?
C6 C5 C4 . . 117.16(13) ?
C6 C5 C42 . . 123.18(13) ?
C4 C5 C42 . . 119.34(13) ?
C1 C6 C5 . . 121.99(13) ?
C1 C6 H6 . . 119.0 ?
C5 C6 H6 . . 119.0 ?
O1 C7 C8 . . 107.50(12) ?
O1 C7 H7A . . 110.2 ?
C8 C7 H7A . . 110.2 ?
O1 C7 H7B . . 110.2 ?
C8 C7 H7B . . 110.2 ?
H7A C7 H7B . . 108.5 ?
C7 C8 C9 . . 115.90(13) ?
C7 C8 H8A . . 108.3 ?
C9 C8 H8A . . 108.3 ?
C7 C8 H8B . . 108.3 ?
C9 C8 H8B . . 108.3 ?
H8A C8 H8B . . 107.4 ?
C8 C9 C10 . . 111.98(13) ?
C8 C9 H9A . . 109.2 ?
C10 C9 H9A . . 109.2 ?
C8 C9 H9B . . 109.2 ?
C10 C9 H9B . . 109.2 ?
H9A C9 H9B . . 107.9 ?
C11 C10 C9 . . 114.00(13) ?
C11 C10 H10A . . 108.8 ?
C9 C10 H10A . . 108.8 ?
C11 C10 H10B . . 108.8 ?
C9 C10 H10B . . 108.8 ?
H10A C10 H10B . . 107.6 ?
C10 C11 C12 . . 112.42(14) ?
C10 C11 H11A . . 109.1 ?
C12 C11 H11A . . 109.1 ?
C10 C11 H11B . . 109.1 ?
C12 C11 H11B . . 109.1 ?
H11A C11 H11B . . 107.9 ?
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 ?
O2 C13 C14 . . 106.57(12) ?
O2 C13 H13A . . 110.4 ?
C14 C13 H13A . . 110.4 ?
O2 C13 H13B . . 110.4 ?
C14 C13 H13B . . 110.4 ?
H13A C13 H13B . . 108.6 ?
C13 C14 C15 . . 113.68(13) ?
C13 C14 H14A . . 108.8 ?
C15 C14 H14A . . 108.8 ?
C13 C14 H14B . . 108.8 ?
C15 C14 H14B . . 108.8 ?
H14A C14 H14B . . 107.7 ?
C16 C15 C14 . . 113.65(12) ?
C16 C15 H15A . . 108.8 ?
C14 C15 H15A . . 108.8 ?
C16 C15 H15B . . 108.8 ?
C14 C15 H15B . . 108.8 ?
H15A C15 H15B . . 107.7 ?
C15 C16 C17 . . 112.60(13) ?
C15 C16 H16A . . 109.1 ?
C17 C16 H16A . . 109.1 ?
C15 C16 H16B . . 109.1 ?
C17 C16 H16B . . 109.1 ?
H16A C16 H16B . . 107.8 ?
C16 C17 C18 . . 113.96(14) ?
C16 C17 H17A . . 108.8 ?
C18 C17 H17A . . 108.8 ?
C16 C17 H17B . . 108.8 ?
C18 C17 H17B . . 108.8 ?
H17A C17 H17B . . 107.7 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C20 C19 C25 . . 125.34(13) ?
C20 C19 C23 . . 107.33(12) ?
C25 C19 C23 . . 127.31(13) ?
C19 C20 C21 . . 109.76(13) ?
C19 C20 H20 . . 125.1 ?
C21 C20 H20 . . 125.1 ?
C22 C21 C20 . . 107.88(12) ?
C22 C21 C31 . . 126.70(14) ?
C20 C21 C31 . . 125.42(13) ?
C21 C22 C23 . . 109.51(13) ?
C21 C22 H22 . . 125.2 ?
C23 C22 H22 . . 125.2 ?
C24 C23 C22 . . 131.01(13) ?
C24 C23 C19 . . 123.37(13) ?
C22 C23 C19 . . 105.52(12) ?
C23 C24 C2 . . 131.08(14) ?
C23 C24 H24 . . 114.5 ?
C2 C24 H24 . . 114.5 ?
C30 C25 C26 . . 117.94(13) ?
C30 C25 C19 . . 119.45(13) ?
C26 C25 C19 . . 122.54(13) ?
C27 C26 C25 . . 120.97(14) ?
C27 C26 H26 . . 119.5 ?
C25 C26 H26 . . 119.5 ?
C28 C27 C26 . . 120.17(14) ?
C28 C27 H27 . . 119.9 ?
C26 C27 H27 . . 119.9 ?
C27 C28 C29 . . 119.62(14) ?
C27 C28 H28 . . 120.2 ?
C29 C28 H28 . . 120.2 ?
C30 C29 C28 . . 120.25(14) ?
C30 C29 H29 . . 119.9 ?
C28 C29 H29 . . 119.9 ?
C29 C30 C25 . . 121.05(14) ?
C29 C30 H30 . . 119.5 ?
C25 C30 H30 . . 119.5 ?
C36 C31 C32 . . 117.52(14) ?
C36 C31 C21 . . 121.19(14) ?
C32 C31 C21 . . 121.29(14) ?
C33 C32 C31 . . 120.85(15) ?
C33 C32 H32 . . 119.6 ?
C31 C32 H32 . . 119.6 ?
C34 C33 C32 . . 120.70(15) ?
C34 C33 H33 . . 119.6 ?
C32 C33 H33 . . 119.6 ?
C33 C34 C35 . . 119.33(15) ?
C33 C34 H34 . . 120.3 ?
C35 C34 H34 . . 120.3 ?
C36 C35 C34 . . 120.21(16) ?
C36 C35 H35 . . 119.9 ?
C34 C35 H35 . . 119.9 ?
C35 C36 C31 . . 121.38(15) ?
C35 C36 H36 . . 119.3 ?
C31 C36 H36 . . 119.3 ?
C38 C37 C43 . . 126.45(13) ?
C38 C37 C41 . . 107.36(13) ?
C43 C37 C41 . . 126.18(13) ?
C37 C38 C39 . . 109.67(13) ?
C37 C38 H38 . . 125.2 ?
C39 C38 H38 . . 125.2 ?
C40 C39 C49 . . 126.54(14) ?
C40 C39 C38 . . 108.03(13) ?
C49 C39 C38 . . 125.42(13) ?
C39 C40 C41 . . 109.15(13) ?
C39 C40 H40 . . 125.4 ?
C41 C40 H40 . . 125.4 ?
C42 C41 C40 . . 130.59(13) ?
C42 C41 C37 . . 123.37(13) ?
C40 C41 C37 . . 105.66(12) ?
C41 C42 C5 . . 129.35(14) ?
C41 C42 H42 . . 115.3 ?
C5 C42 H42 . . 115.3 ?
C48 C43 C44 . . 117.80(13) ?
C48 C43 C37 . . 120.47(13) ?
C44 C43 C37 . . 121.69(13) ?
C45 C44 C43 . . 121.15(14) ?
C45 C44 H44 . . 119.4 ?
C43 C44 H44 . . 119.4 ?
C44 C45 C46 . . 120.38(14) ?
C44 C45 H45 . . 119.8 ?
C46 C45 H45 . . 119.8 ?
C45 C46 C47 . . 119.33(14) ?
C45 C46 H46 . . 120.3 ?
C47 C46 H46 . . 120.3 ?
C48 C47 C46 . . 120.39(15) ?
C48 C47 H47 . . 119.8 ?
C46 C47 H47 . . 119.8 ?
C47 C48 C43 . . 120.95(14) ?
C47 C48 H48 . . 119.5 ?
C43 C48 H48 . . 119.5 ?
C54 C49 C50 . . 117.69(14) ?
C54 C49 C39 . . 121.34(14) ?
C50 C49 C39 . . 120.96(14) ?
C51 C50 C49 . . 121.37(16) ?
C51 C50 H50 . . 119.3 ?
C49 C50 H50 . . 119.3 ?
C52 C51 C50 . . 120.05(16) ?
C52 C51 H51 . . 120.0 ?
C50 C51 H51 . . 120.0 ?
C51 C52 C53 . . 119.48(15) ?
C51 C52 H52 . . 120.3 ?
C53 C52 H52 . . 120.3 ?
C52 C53 C54 . . 120.38(17) ?
C52 C53 H53 . . 119.8 ?
C54 C53 H53 . . 119.8 ?
C53 C54 C49 . . 121.01(16) ?
C53 C54 H54 . . 119.5 ?
C49 C54 H54 . . 119.5 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 O1 C1 C6 . . . . 28.7(2) ?
C7 O1 C1 C2 . . . . -156.17(13) ?
O1 C1 C2 C3 . . . . -172.67(13) ?
C6 C1 C2 C3 . . . . 2.5(2) ?
O1 C1 C2 C24 . . . . 10.1(2) ?
C6 C1 C2 C24 . . . . -174.72(13) ?
C1 C2 C3 C4 . . . . -0.2(2) ?
C24 C2 C3 C4 . . . . 176.89(14) ?
C13 O2 C4 C3 . . . . -17.4(2) ?
C13 O2 C4 C5 . . . . 164.13(13) ?
C2 C3 C4 O2 . . . . 178.90(13) ?
C2 C3 C4 C5 . . . . -2.7(2) ?
O2 C4 C5 C6 . . . . -178.33(13) ?
C3 C4 C5 C6 . . . . 3.2(2) ?
O2 C4 C5 C42 . . . . -4.7(2) ?
C3 C4 C5 C42 . . . . 176.81(13) ?
O1 C1 C6 C5 . . . . 172.85(13) ?
C2 C1 C6 C5 . . . . -2.0(2) ?
C4 C5 C6 C1 . . . . -0.8(2) ?
C42 C5 C6 C1 . . . . -174.20(14) ?
C1 O1 C7 C8 . . . . -168.37(13) ?
O1 C7 C8 C9 . . . . -57.69(18) ?
C7 C8 C9 C10 . . . . -178.54(13) ?
C8 C9 C10 C11 . . . . -176.52(13) ?
C9 C10 C11 C12 . . . . -174.38(14) ?
C4 O2 C13 C14 . . . . -166.56(12) ?
O2 C13 C14 C15 . . . . -58.48(17) ?
C13 C14 C15 C16 . . . . 179.95(13) ?
C14 C15 C16 C17 . . . . 177.07(14) ?
C15 C16 C17 C18 . . . . 176.39(14) ?
C25 C19 C20 C21 . . . . 178.42(13) ?
C23 C19 C20 C21 . . . . -0.07(16) ?
C19 C20 C21 C22 . . . . 0.05(17) ?
C19 C20 C21 C31 . . . . -179.53(13) ?
C20 C21 C22 C23 . . . . 0.00(16) ?
C31 C21 C22 C23 . . . . 179.56(13) ?
C21 C22 C23 C24 . . . . 176.32(15) ?
C21 C22 C23 C19 . . . . -0.04(16) ?
C20 C19 C23 C24 . . . . -176.65(13) ?
C25 C19 C23 C24 . . . . 4.9(2) ?
C20 C19 C23 C22 . . . . 0.06(15) ?
C25 C19 C23 C22 . . . . -178.39(13) ?
C22 C23 C24 C2 . . . . 7.7(3) ?
C19 C23 C24 C2 . . . . -176.46(14) ?
C3 C2 C24 C23 . . . . 9.7(2) ?
C1 C2 C24 C23 . . . . -173.25(15) ?
C20 C19 C25 C30 . . . . 39.4(2) ?
C23 C19 C25 C30 . . . . -142.42(15) ?
C20 C19 C25 C26 . . . . -137.47(16) ?
C23 C19 C25 C26 . . . . 40.7(2) ?
C30 C25 C26 C27 . . . . 0.4(2) ?
C19 C25 C26 C27 . . . . 177.35(14) ?
C25 C26 C27 C28 . . . . -0.5(2) ?
C26 C27 C28 C29 . . . . 0.0(2) ?
C27 C28 C29 C30 . . . . 0.5(2) ?
C28 C29 C30 C25 . . . . -0.5(2) ?
C26 C25 C30 C29 . . . . 0.0(2) ?
C19 C25 C30 C29 . . . . -176.97(14) ?
C22 C21 C31 C36 . . . . -5.0(2) ?
C20 C21 C31 C36 . . . . 174.50(14) ?
C22 C21 C31 C32 . . . . 174.95(15) ?
C20 C21 C31 C32 . . . . -5.6(2) ?
C36 C31 C32 C33 . . . . -0.1(2) ?
C21 C31 C32 C33 . . . . 179.96(14) ?
C31 C32 C33 C34 . . . . -0.2(2) ?
C32 C33 C34 C35 . . . . 0.2(3) ?
C33 C34 C35 C36 . . . . 0.1(3) ?
C34 C35 C36 C31 . . . . -0.5(3) ?
C32 C31 C36 C35 . . . . 0.5(2) ?
C21 C31 C36 C35 . . . . -179.59(15) ?
C43 C37 C38 C39 . . . . 177.92(13) ?
C41 C37 C38 C39 . . . . -2.80(16) ?
C37 C38 C39 C40 . . . . 0.70(17) ?
C37 C38 C39 C49 . . . . -178.05(14) ?
C49 C39 C40 C41 . . . . -179.48(14) ?
C38 C39 C40 C41 . . . . 1.78(16) ?
C39 C40 C41 C42 . . . . 169.60(15) ?
C39 C40 C41 C37 . . . . -3.39(16) ?
C38 C37 C41 C42 . . . . -169.86(14) ?
C43 C37 C41 C42 . . . . 9.4(2) ?
C38 C37 C41 C40 . . . . 3.78(16) ?
C43 C37 C41 C40 . . . . -176.94(13) ?
C40 C41 C42 C5 . . . . -2.3(3) ?
C37 C41 C42 C5 . . . . 169.63(14) ?
C6 C5 C42 C41 . . . . -19.7(2) ?
C4 C5 C42 C41 . . . . 167.10(14) ?
C38 C37 C43 C48 . . . . 42.7(2) ?
C41 C37 C43 C48 . . . . -136.45(15) ?
C38 C37 C43 C44 . . . . -134.91(16) ?
C41 C37 C43 C44 . . . . 45.9(2) ?
C48 C43 C44 C45 . . . . -0.3(2) ?
C37 C43 C44 C45 . . . . 177.41(13) ?
C43 C44 C45 C46 . . . . 0.3(2) ?
C44 C45 C46 C47 . . . . -0.4(2) ?
C45 C46 C47 C48 . . . . 0.5(2) ?
C46 C47 C48 C43 . . . . -0.4(2) ?
C44 C43 C48 C47 . . . . 0.3(2) ?
C37 C43 C48 C47 . . . . -177.39(14) ?
C40 C39 C49 C54 . . . . 17.2(2) ?
C38 C39 C49 C54 . . . . -164.31(14) ?
C40 C39 C49 C50 . . . . -161.62(15) ?
C38 C39 C49 C50 . . . . 16.9(2) ?
C54 C49 C50 C51 . . . . -1.4(2) ?
C39 C49 C50 C51 . . . . 177.40(14) ?
C49 C50 C51 C52 . . . . 0.5(2) ?
C50 C51 C52 C53 . . . . 0.8(2) ?
C51 C52 C53 C54 . . . . -1.1(3) ?
C52 C53 C54 C49 . . . . 0.2(3) ?
C50 C49 C54 C53 . . . . 1.1(2) ?
C39 C49 C54 C53 . . . . -177.73(15) ?

_database_code_depnum_ccdc_archive 'CCDC 1007436'
