# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is (C) The Royal Society of Chemistry 2006


data_global
_journal_name_full               J.Mater.Chem.
_journal_coden_cambridge         1145

_publ_contact_author_name        'Satyendra Kumar'
_publ_contact_author_address     
;
Division for Materials Research
National Science Foundation
Condensed Matter Physics
4201 Wilson Blvd.
Arlington
VA
22230
UNITED STATES OF AMERICA
;

_publ_section_title              
;
Shape-persistent V-Shaped Mesogens Formation of
Nematic Phases with Biaxial Order?
;
_publ_contact_author_email       SKUMAR@NSF.GOV
loop_
_publ_author_name
S.Kumar
S.Haseloh
'Shin-Woon Kang'
C.Kohn
U.Kolb
M.Lehmann
D.Schollmeyer

# Attachment 'B605718G.cif'

data_ml2
_database_code_depnum_ccdc_archive 'CCDC 294987'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;3,6-Bis-(2,5-bis-hexyloxy-4-phenylethynyl-phenylethynyl)-
fluoren-9-one
;
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H72 O5'
_chemical_formula_weight         981.27

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.0034(9)
_cell_length_b                   33.0383(7)
_cell_length_c                   10.6224(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.142(2)
_cell_angle_gamma                90.00
_cell_volume                     5572.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    24
_cell_measurement_theta_min      65
_cell_measurement_theta_max      73

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2104
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6055
_exptl_absorpt_correction_T_max  0.9463
_exptl_absorpt_process_details   'Corinc (Dr\"ager, 1971)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CAD4 Enraf Nonius'
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_method       \q/2\w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  60
_diffrn_standards_decay_%        5
_diffrn_reflns_number            5950
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         73.86
_reflns_number_total             5636
_reflns_number_gt                4561
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Enraf Nonius Software V5'
_computing_cell_refinement       'Enraf Nonius Software V5'
_computing_data_reduction        'Corinc (Dr\"ager, 1971)'
_computing_structure_solution    'SIR-92 (Altomare, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+3.3413P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         5636
_refine_ls_number_parameters     358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1207
_refine_ls_wR_factor_obs         0.1119
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.0000 0.39228(4) 0.2500 0.0369(4) Uani 1 2 d S . .
C1 C 0.0000 0.42904(6) 0.2500 0.0275(4) Uani 1 2 d S . .
C2 C 0.04939(9) 0.45660(4) 0.17554(13) 0.0265(3) Uani 1 1 d . . .
C3 C 0.10501(9) 0.44732(4) 0.09005(14) 0.0299(3) Uani 1 1 d . . .
H3 H 0.1181 0.4200 0.0730 0.029(4) Uiso 1 1 calc R . .
C4 C 0.14123(9) 0.47881(4) 0.02978(14) 0.0304(3) Uani 1 1 d . . .
H4 H 0.1800 0.4729 -0.0286 0.039(5) Uiso 1 1 calc R . .
C5 C 0.12148(9) 0.51920(4) 0.05374(13) 0.0270(3) Uani 1 1 d . . .
C6 C 0.06595(9) 0.52840(4) 0.14252(13) 0.0265(3) Uani 1 1 d . . .
H6 H 0.0532 0.5557 0.1607 0.032(4) Uiso 1 1 calc R . .
C7 C 0.03037(8) 0.49690(4) 0.20265(12) 0.0245(3) Uani 1 1 d . . .
C8 C 0.15787(9) 0.55064(4) -0.01477(14) 0.0290(3) Uani 1 1 d . . .
C9 C 0.18923(9) 0.57505(4) -0.07761(13) 0.0295(3) Uani 1 1 d . . .
C10 C 0.22787(9) 0.60447(4) -0.15053(13) 0.0288(3) Uani 1 1 d . . .
C11 C 0.29016(9) 0.59250(4) -0.22567(13) 0.0283(3) Uani 1 1 d . . .
C12 C 0.33074(9) 0.62164(4) -0.29053(14) 0.0305(3) Uani 1 1 d . . .
H12 H 0.3737 0.6137 -0.3395 0.035(4) Uiso 1 1 calc R . .
C13 C 0.30895(9) 0.66242(4) -0.28436(14) 0.0302(3) Uani 1 1 d . . .
C14 C 0.24364(10) 0.67405(5) -0.21431(15) 0.0341(3) Uani 1 1 d . . .
C15 C 0.20483(10) 0.64525(5) -0.14720(15) 0.0331(3) Uani 1 1 d . . .
H15 H 0.1619 0.6533 -0.0981 0.038(5) Uiso 1 1 calc R . .
C16 C 0.35197(10) 0.69355(4) -0.34491(14) 0.0321(3) Uani 1 1 d . . .
C17 C 0.38397(10) 0.72269(5) -0.38537(14) 0.0324(3) Uani 1 1 d . . .
C18 C 0.42008(10) 0.75969(4) -0.42461(14) 0.0309(3) Uani 1 1 d . . .
C19 C 0.50644(10) 0.76661(5) -0.40279(15) 0.0361(3) Uani 1 1 d . . .
H19 H 0.5432 0.7457 -0.3684 0.053(6) Uiso 1 1 calc R . .
C20 C 0.53875(11) 0.80390(5) -0.43113(16) 0.0422(4) Uani 1 1 d . . .
H20 H 0.5975 0.8088 -0.4129 0.052(6) Uiso 1 1 calc R . .
C21 C 0.48626(12) 0.83403(5) -0.48576(18) 0.0480(4) Uani 1 1 d . . .
H21 H 0.5089 0.8595 -0.5059 0.061(6) Uiso 1 1 calc R . .
C22 C 0.40096(13) 0.82693(5) -0.51076(19) 0.0516(5) Uani 1 1 d . . .
H22 H 0.3649 0.8474 -0.5499 0.069(7) Uiso 1 1 calc R . .
C23 C 0.36735(11) 0.79023(5) -0.47935(17) 0.0421(4) Uani 1 1 d . . .
H23 H 0.3083 0.7858 -0.4951 0.062(6) Uiso 1 1 calc R . .
O24 O 0.30720(7) 0.55210(3) -0.22660(10) 0.0352(3) Uani 1 1 d . . .
C25 C 0.35991(10) 0.53779(4) -0.31634(15) 0.0332(3) Uani 1 1 d . . .
H25A H 0.4180 0.5480 -0.2944 0.034(3) Uiso 1 1 calc R . .
H25B H 0.3384 0.5474 -0.4026 0.034(3) Uiso 1 1 calc R . .
C26 C 0.35913(9) 0.49214(4) -0.31213(14) 0.0319(3) Uani 1 1 d . . .
H26A H 0.3006 0.4824 -0.3341 0.036(3) Uiso 1 1 calc R . .
H26B H 0.3790 0.4830 -0.2247 0.036(3) Uiso 1 1 calc R . .
C27 C 0.41464(10) 0.47350(5) -0.40330(15) 0.0354(3) Uani 1 1 d . . .
H27A H 0.3947 0.4827 -0.4906 0.043(3) Uiso 1 1 calc R . .
H27B H 0.4731 0.4833 -0.3814 0.043(3) Uiso 1 1 calc R . .
C28 C 0.41448(10) 0.42743(5) -0.39991(15) 0.0337(3) Uani 1 1 d . . .
H28A H 0.4304 0.4185 -0.3112 0.044(3) Uiso 1 1 calc R . .
H28B H 0.3565 0.4177 -0.4273 0.044(3) Uiso 1 1 calc R . .
C29 C 0.47385(11) 0.40776(5) -0.48327(16) 0.0405(4) Uani 1 1 d . . .
H29A H 0.5323 0.4162 -0.4535 0.048(4) Uiso 1 1 calc R . .
H29B H 0.4597 0.4175 -0.5715 0.048(4) Uiso 1 1 calc R . .
C30 C 0.46902(13) 0.36172(6) -0.48186(19) 0.0525(5) Uani 1 1 d . . .
H30A H 0.5044 0.3506 -0.5426 0.073(4) Uiso 1 1 calc R . .
H30B H 0.4105 0.3532 -0.5056 0.073(4) Uiso 1 1 calc R . .
H30C H 0.4891 0.3518 -0.3965 0.073(4) Uiso 1 1 calc R . .
O31 O 0.22498(8) 0.71406(3) -0.21963(13) 0.0473(3) Uani 1 1 d . . .
C32 C 0.15269(11) 0.72819(5) -0.16535(19) 0.0452(4) Uani 1 1 d . . .
H32A H 0.1647 0.7292 -0.0717 0.052(4) Uiso 1 1 calc R . .
H32B H 0.1042 0.7099 -0.1885 0.052(4) Uiso 1 1 calc R . .
C33 C 0.13361(11) 0.77016(5) -0.21884(18) 0.0453(4) Uani 1 1 d . . .
H33A H 0.1169 0.7679 -0.3115 0.057(4) Uiso 1 1 calc R . .
H33B H 0.0851 0.7814 -0.1810 0.057(4) Uiso 1 1 calc R . .
C34 C 0.20672(11) 0.79937(5) -0.19484(17) 0.0436(4) Uani 1 1 d . . .
H34A H 0.2587 0.7856 -0.2135 0.055(4) Uiso 1 1 calc R . .
H34B H 0.2144 0.8069 -0.1039 0.055(4) Uiso 1 1 calc R . .
C35 C 0.19487(12) 0.83777(5) -0.27413(17) 0.0428(4) Uani 1 1 d . . .
H35A H 0.1866 0.8302 -0.3650 0.057(4) Uiso 1 1 calc R . .
H35B H 0.1431 0.8517 -0.2549 0.057(4) Uiso 1 1 calc R . .
C36 C 0.26782(13) 0.86678(5) -0.25138(18) 0.0494(5) Uani 1 1 d . . .
H36A H 0.3203 0.8523 -0.2643 0.064(5) Uiso 1 1 calc R . .
H36B H 0.2733 0.8760 -0.1620 0.064(5) Uiso 1 1 calc R . .
C37 C 0.25854(15) 0.90350(6) -0.3375(2) 0.0587(5) Uani 1 1 d . . .
H37A H 0.3049 0.9224 -0.3127 0.087(5) Uiso 1 1 calc R . .
H37B H 0.2048 0.9169 -0.3299 0.087(5) Uiso 1 1 calc R . .
H37C H 0.2599 0.8950 -0.4255 0.087(5) Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0508(9) 0.0224(7) 0.0390(8) 0.000 0.0117(7) 0.000
C1 0.0333(10) 0.0241(9) 0.0251(10) 0.000 0.0032(8) 0.000
C2 0.0310(7) 0.0235(7) 0.0247(7) 0.0012(5) 0.0025(6) 0.0006(5)
C3 0.0356(8) 0.0251(7) 0.0296(7) -0.0019(5) 0.0065(6) 0.0044(6)
C4 0.0310(7) 0.0333(8) 0.0280(7) -0.0015(6) 0.0080(6) 0.0028(6)
C5 0.0283(7) 0.0288(7) 0.0236(7) 0.0016(5) 0.0029(5) -0.0025(5)
C6 0.0312(7) 0.0230(6) 0.0257(7) -0.0011(5) 0.0046(6) -0.0002(5)
C7 0.0269(7) 0.0254(7) 0.0215(6) -0.0009(5) 0.0039(5) 0.0007(5)
C8 0.0311(7) 0.0301(7) 0.0262(7) -0.0013(6) 0.0058(6) -0.0007(6)
C9 0.0323(7) 0.0300(7) 0.0268(7) -0.0016(6) 0.0063(6) -0.0023(6)
C10 0.0322(7) 0.0301(7) 0.0247(7) 0.0008(6) 0.0052(6) -0.0052(6)
C11 0.0326(7) 0.0264(7) 0.0261(7) 0.0003(5) 0.0038(6) -0.0025(6)
C12 0.0343(8) 0.0311(7) 0.0277(7) 0.0007(6) 0.0103(6) -0.0018(6)
C13 0.0334(7) 0.0296(7) 0.0282(7) 0.0029(6) 0.0060(6) -0.0036(6)
C14 0.0392(8) 0.0282(7) 0.0363(8) 0.0016(6) 0.0108(7) 0.0001(6)
C15 0.0360(8) 0.0323(8) 0.0332(8) -0.0004(6) 0.0126(6) -0.0006(6)
C16 0.0357(8) 0.0303(7) 0.0313(8) 0.0007(6) 0.0084(6) -0.0011(6)
C17 0.0372(8) 0.0322(8) 0.0286(7) -0.0002(6) 0.0070(6) -0.0015(6)
C18 0.0388(8) 0.0304(7) 0.0249(7) 0.0000(6) 0.0092(6) -0.0050(6)
C19 0.0383(8) 0.0402(9) 0.0307(8) 0.0031(6) 0.0079(6) -0.0001(7)
C20 0.0411(9) 0.0496(10) 0.0379(9) -0.0018(7) 0.0126(7) -0.0123(7)
C21 0.0609(11) 0.0359(9) 0.0488(10) 0.0046(8) 0.0134(9) -0.0139(8)
C22 0.0583(11) 0.0343(9) 0.0606(12) 0.0113(8) 0.0013(9) -0.0017(8)
C23 0.0406(9) 0.0357(8) 0.0490(10) 0.0044(7) 0.0020(7) -0.0028(7)
O24 0.0453(6) 0.0270(5) 0.0362(6) 0.0016(4) 0.0171(5) -0.0008(4)
C25 0.0373(8) 0.0317(8) 0.0320(8) -0.0005(6) 0.0101(6) -0.0010(6)
C26 0.0339(8) 0.0305(8) 0.0317(8) 0.0002(6) 0.0059(6) -0.0016(6)
C27 0.0397(8) 0.0362(8) 0.0313(8) 0.0001(6) 0.0082(6) -0.0003(7)
C28 0.0349(8) 0.0358(8) 0.0306(8) -0.0009(6) 0.0045(6) 0.0017(6)
C29 0.0417(9) 0.0438(9) 0.0373(9) -0.0027(7) 0.0102(7) 0.0040(7)
C30 0.0598(12) 0.0449(10) 0.0553(12) -0.0058(9) 0.0165(9) 0.0114(9)
O31 0.0560(7) 0.0281(6) 0.0641(8) 0.0077(5) 0.0328(6) 0.0055(5)
C32 0.0486(10) 0.0350(9) 0.0568(11) 0.0012(8) 0.0250(8) 0.0045(7)
C33 0.0493(10) 0.0352(9) 0.0526(11) -0.0024(8) 0.0121(8) 0.0052(7)
C34 0.0523(10) 0.0338(8) 0.0443(10) -0.0009(7) 0.0042(8) 0.0034(7)
C35 0.0553(10) 0.0334(8) 0.0401(9) -0.0003(7) 0.0075(8) 0.0037(7)
C36 0.0648(12) 0.0416(10) 0.0413(10) 0.0017(8) 0.0052(9) -0.0041(8)
C37 0.0827(15) 0.0431(10) 0.0511(11) 0.0063(9) 0.0115(10) -0.0073(10)

_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.214(2) . ?
C1 C2 1.4949(17) 2 ?
C1 C2 1.4950(17) . ?
C2 C3 1.3826(19) . ?
C2 C7 1.4036(18) . ?
C3 C4 1.386(2) . ?
C4 C5 1.4019(19) . ?
C5 C6 1.4071(19) . ?
C5 C8 1.4330(19) . ?
C6 C7 1.3804(18) . ?
C7 C7 1.483(3) 2 ?
C8 C9 1.196(2) . ?
C9 C10 1.4306(19) . ?
C10 C15 1.398(2) . ?
C10 C11 1.409(2) . ?
C11 O24 1.3626(17) . ?
C11 C12 1.3907(19) . ?
C12 C13 1.395(2) . ?
C13 C14 1.410(2) . ?
C13 C16 1.434(2) . ?
C14 O31 1.3548(18) . ?
C14 C15 1.382(2) . ?
C16 C17 1.195(2) . ?
C17 C18 1.436(2) . ?
C18 C19 1.391(2) . ?
C18 C23 1.395(2) . ?
C19 C20 1.384(2) . ?
C20 C21 1.383(3) . ?
C21 C22 1.378(3) . ?
C22 C23 1.384(2) . ?
O24 C25 1.4297(17) . ?
C25 C26 1.509(2) . ?
C26 C27 1.523(2) . ?
C27 C28 1.523(2) . ?
C28 C29 1.523(2) . ?
C29 C30 1.523(2) . ?
O31 C32 1.4333(19) . ?
C32 C33 1.515(2) . ?
C33 C34 1.514(2) . ?
C34 C35 1.521(2) . ?
C35 C36 1.507(3) . ?
C36 C37 1.515(3) . ?

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
O1 C1 C2 127.52(8) . 2 ?
O1 C1 C2 127.52(8) . . ?
C2 C1 C2 104.96(16) 2 . ?
C3 C2 C7 121.25(13) . . ?
C3 C2 C1 129.67(13) . . ?
C7 C2 C1 109.07(12) . . ?
C2 C3 C4 118.52(13) . . ?
C3 C4 C5 120.92(13) . . ?
C4 C5 C6 120.18(13) . . ?
C4 C5 C8 118.87(13) . . ?
C6 C5 C8 120.94(13) . . ?
C7 C6 C5 118.59(12) . . ?
C6 C7 C2 120.51(12) . . ?
C6 C7 C7 131.05(8) . 2 ?
C2 C7 C7 108.43(8) . 2 ?
C9 C8 C5 175.77(15) . . ?
C8 C9 C10 178.83(17) . . ?
C15 C10 C11 119.48(13) . . ?
C15 C10 C9 120.53(13) . . ?
C11 C10 C9 119.99(13) . . ?
O24 C11 C12 124.62(13) . . ?
O24 C11 C10 115.81(12) . . ?
C12 C11 C10 119.55(13) . . ?
C11 C12 C13 120.68(13) . . ?
C12 C13 C14 119.61(13) . . ?
C12 C13 C16 122.34(13) . . ?
C14 C13 C16 118.04(13) . . ?
O31 C14 C15 125.63(14) . . ?
O31 C14 C13 114.71(13) . . ?
C15 C14 C13 119.66(14) . . ?
C14 C15 C10 120.91(14) . . ?
C17 C16 C13 171.99(16) . . ?
C16 C17 C18 174.87(16) . . ?
C19 C18 C23 119.17(14) . . ?
C19 C18 C17 121.25(14) . . ?
C23 C18 C17 119.48(14) . . ?
C20 C19 C18 120.02(15) . . ?
C21 C20 C19 120.55(16) . . ?
C22 C21 C20 119.59(16) . . ?
C21 C22 C23 120.54(17) . . ?
C22 C23 C18 120.07(16) . . ?
C11 O24 C25 117.65(11) . . ?
O24 C25 C26 107.64(12) . . ?
C25 C26 C27 112.17(12) . . ?
C28 C27 C26 112.72(12) . . ?
C29 C28 C27 114.20(13) . . ?
C28 C29 C30 112.61(14) . . ?
C14 O31 C32 119.06(12) . . ?
O31 C32 C33 106.40(13) . . ?
C34 C33 C32 113.88(16) . . ?
C33 C34 C35 113.45(15) . . ?
C36 C35 C34 113.64(16) . . ?
C35 C36 C37 113.37(17) . . ?

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
O1 C1 C2 C3 0.62(18) . . . . ?
C2 C1 C2 C3 -179.38(18) 2 . . . ?
O1 C1 C2 C7 179.53(7) . . . . ?
C2 C1 C2 C7 -0.47(7) 2 . . . ?
C7 C2 C3 C4 -0.8(2) . . . . ?
C1 C2 C3 C4 177.99(12) . . . . ?
C2 C3 C4 C5 -0.6(2) . . . . ?
C3 C4 C5 C6 1.7(2) . . . . ?
C3 C4 C5 C8 -177.45(14) . . . . ?
C4 C5 C6 C7 -1.4(2) . . . . ?
C8 C5 C6 C7 177.76(13) . . . . ?
C5 C6 C7 C2 0.0(2) . . . . ?
C5 C6 C7 C7 -178.86(17) . . . 2 ?
C3 C2 C7 C6 1.1(2) . . . . ?
C1 C2 C7 C6 -177.91(11) . . . . ?
C3 C2 C7 C7 -179.79(14) . . . 2 ?
C1 C2 C7 C7 1.20(17) . . . 2 ?
C4 C5 C8 C9 19(2) . . . . ?
C6 C5 C8 C9 -160(2) . . . . ?
C5 C8 C9 C10 -127(8) . . . . ?
C8 C9 C10 C15 -81(9) . . . . ?
C8 C9 C10 C11 99(9) . . . . ?
C15 C10 C11 O24 -178.16(13) . . . . ?
C9 C10 C11 O24 2.4(2) . . . . ?
C15 C10 C11 C12 3.1(2) . . . . ?
C9 C10 C11 C12 -176.37(14) . . . . ?
O24 C11 C12 C13 179.84(14) . . . . ?
C10 C11 C12 C13 -1.6(2) . . . . ?
C11 C12 C13 C14 -1.7(2) . . . . ?
C11 C12 C13 C16 176.99(14) . . . . ?
C12 C13 C14 O31 -176.98(14) . . . . ?
C16 C13 C14 O31 4.3(2) . . . . ?
C12 C13 C14 C15 3.3(2) . . . . ?
C16 C13 C14 C15 -175.38(15) . . . . ?
O31 C14 C15 C10 178.58(15) . . . . ?
C13 C14 C15 C10 -1.8(2) . . . . ?
C11 C10 C15 C14 -1.5(2) . . . . ?
C9 C10 C15 C14 178.03(15) . . . . ?
C12 C13 C16 C17 -159.8(12) . . . . ?
C14 C13 C16 C17 18.9(13) . . . . ?
C13 C16 C17 C18 9(3) . . . . ?
C16 C17 C18 C19 102.7(19) . . . . ?
C16 C17 C18 C23 -73.7(19) . . . . ?
C23 C18 C19 C20 2.3(2) . . . . ?
C17 C18 C19 C20 -174.14(14) . . . . ?
C18 C19 C20 C21 -2.5(2) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C20 C21 C22 C23 1.3(3) . . . . ?
C21 C22 C23 C18 -1.5(3) . . . . ?
C19 C18 C23 C22 -0.3(3) . . . . ?
C17 C18 C23 C22 176.20(16) . . . . ?
C12 C11 O24 C25 -11.0(2) . . . . ?
C10 C11 O24 C25 170.38(13) . . . . ?
C11 O24 C25 C26 -171.94(12) . . . . ?
O24 C25 C26 C27 -179.17(12) . . . . ?
C25 C26 C27 C28 179.95(13) . . . . ?
C26 C27 C28 C29 -176.10(13) . . . . ?
C27 C28 C29 C30 -177.46(15) . . . . ?
C15 C14 O31 C32 -8.2(3) . . . . ?
C13 C14 O31 C32 172.10(15) . . . . ?
C14 O31 C32 C33 -163.63(15) . . . . ?
O31 C32 C33 C34 -56.5(2) . . . . ?
C32 C33 C34 C35 166.29(15) . . . . ?
C33 C34 C35 C36 -179.51(15) . . . . ?
C34 C35 C36 C37 175.75(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        73.86
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.037