# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2006


data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Jack Saltiel'
'Ronald J. Clark'
'Tallapragada S. R. Krishna'
'Andrzej M. Turek'

_publ_contact_author_name        'Jack Saltiel'
_publ_contact_author_address     
;
Department of Chemistry
Florida State University
Tallahassee
Florida
32306-4390
UNITED STATES OF AMERICA
;

_publ_contact_author_email       JSALTIEL@CHEMMAIL.CHEM.FSU.EDU

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Photoisomerization of
cis,cis-1,4-diphenyl-1,3-butadiene in glassy media at 77 K: The
Bicycle-Pedal mechanism
;

data_salt15
_database_code_depnum_ccdc_archive 'CCDC 290241'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14'
_chemical_formula_sum            'C16 H14'
_chemical_formula_weight         206.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

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'

_cell_length_a                   14.2760(8)
_cell_length_b                   14.2485(8)
_cell_length_c                   22.6565(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.136(2)
_cell_angle_gamma                90.00
_cell_volume                     4605.4(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       irregular
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31986
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         28.31
_reflns_number_total             11375
_reflns_number_gt                9678
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.1122P)^2^+4.8437P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   6(10)
_refine_ls_number_reflns         11375
_refine_ls_number_parameters     578
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0980
_refine_ls_wR_factor_ref         0.2432
_refine_ls_wR_factor_gt          0.2340
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          1.018
_refine_ls_shift/su_mean         0.032

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
C1 C 1.1443(3) 0.6557(3) 0.16758(19) 0.0164(9) Uani 1 1 d . . .
H1 H 1.1865 0.6238 0.1940 0.020 Uiso 1 1 calc R . .
C2 C 1.1424(3) 0.6315(4) 0.1079(2) 0.0255(11) Uani 1 1 d . . .
H2 H 1.1832 0.5846 0.0938 0.031 Uiso 1 1 calc R . .
C3 C 1.0808(3) 0.6765(3) 0.07018(18) 0.0124(8) Uani 1 1 d . . .
H3 H 1.0797 0.6618 0.0293 0.015 Uiso 1 1 calc R . .
C4 C 1.0201(3) 0.7431(3) 0.09066(19) 0.0149(8) Uani 1 1 d . . .
H4 H 0.9748 0.7714 0.0645 0.018 Uiso 1 1 calc R . .
C5 C 1.0252(3) 0.7682(3) 0.14845(19) 0.0148(8) Uani 1 1 d . . .
H5 H 0.9855 0.8171 0.1613 0.018 Uiso 1 1 calc R . .
C6 C 1.0861(3) 0.7256(3) 0.19002(19) 0.0116(8) Uani 1 1 d . . .
C7 C 1.0918(3) 0.7475(3) 0.2519(2) 0.0189(9) Uani 1 1 d . . .
H7 H 1.1529 0.7539 0.2695 0.023 Uiso 1 1 calc R . .
C8 C 1.0202(3) 0.7599(3) 0.28706(19) 0.0149(8) Uani 1 1 d . . .
H8 H 1.0346 0.7806 0.3262 0.018 Uiso 1 1 calc R . .
C9 C 0.9224(3) 0.7446(3) 0.27090(17) 0.0119(7) Uani 1 1 d . . .
H9 H 0.9084 0.7286 0.2308 0.014 Uiso 1 1 calc R . .
C10 C 0.8484(3) 0.7504(3) 0.3065(2) 0.0143(8) Uani 1 1 d . . .
H10 H 0.7895 0.7331 0.2890 0.017 Uiso 1 1 calc R . .
C11 C 0.8472(3) 0.7798(3) 0.36803(19) 0.0138(8) Uani 1 1 d . . .
C12 C 0.7785(3) 0.7334(3) 0.40476(18) 0.0147(8) Uani 1 1 d . . .
H12 H 0.7378 0.6863 0.3888 0.018 Uiso 1 1 calc R . .
C13 C 0.7747(3) 0.7603(3) 0.46354(19) 0.0195(9) Uani 1 1 d . . .
H13 H 0.7293 0.7326 0.4877 0.023 Uiso 1 1 calc R . .
C14 C 0.8382(3) 0.8296(3) 0.4886(2) 0.0162(8) Uani 1 1 d . . .
H14 H 0.8379 0.8446 0.5295 0.019 Uiso 1 1 calc R . .
C15 C 0.8951(3) 0.8705(3) 0.45450(18) 0.0165(9) Uani 1 1 d . . .
H15 H 0.9338 0.9190 0.4707 0.020 Uiso 1 1 calc R . .
C16 C 0.9039(3) 0.8480(3) 0.39418(19) 0.0174(9) Uani 1 1 d . . .
H16 H 0.9489 0.8797 0.3716 0.021 Uiso 1 1 calc R . .
C21 C 0.8897(3) 0.5152(3) 0.1542(2) 0.0174(9) Uani 1 1 d . . .
H21 H 0.9304 0.5623 0.1702 0.021 Uiso 1 1 calc R . .
C22 C 0.8940(3) 0.4947(3) 0.0954(2) 0.0183(9) Uani 1 1 d . . .
H22 H 0.9355 0.5282 0.0712 0.022 Uiso 1 1 calc R . .
C23 C 0.8403(3) 0.4281(4) 0.07267(19) 0.0229(11) Uani 1 1 d . . .
H23 H 0.8434 0.4132 0.0319 0.027 Uiso 1 1 calc R . .
C24 C 0.7753(3) 0.3763(3) 0.1096(2) 0.0175(9) Uani 1 1 d . . .
H24 H 0.7347 0.3294 0.0932 0.021 Uiso 1 1 calc R . .
C25 C 0.7756(3) 0.3982(3) 0.16848(18) 0.0111(8) Uani 1 1 d . . .
H25 H 0.7380 0.3632 0.1943 0.013 Uiso 1 1 calc R . .
C26 C 0.8312(2) 0.4725(3) 0.19073(17) 0.0090(7) Uani 1 1 d . . .
C27 C 0.8271(3) 0.5005(3) 0.25462(19) 0.0141(8) Uani 1 1 d . . .
H27 H 0.8852 0.5180 0.2733 0.017 Uiso 1 1 calc R . .
C28 C 0.7538(3) 0.5042(3) 0.2882(2) 0.0154(8) Uani 1 1 d . . .
H28 H 0.7665 0.5187 0.3286 0.018 Uiso 1 1 calc R . .
C29 C 0.6561(3) 0.4889(3) 0.27104(17) 0.0120(7) Uani 1 1 d . . .
H29 H 0.6420 0.4687 0.2318 0.014 Uiso 1 1 calc R . .
C30 C 0.5842(3) 0.5014(3) 0.30683(16) 0.0098(7) Uani 1 1 d . . .
H30 H 0.5234 0.4938 0.2891 0.012 Uiso 1 1 calc R . .
C31 C 0.5879(3) 0.5259(3) 0.37145(18) 0.0171(9) Uani 1 1 d . . .
C32 C 0.5277(3) 0.5966(3) 0.39043(18) 0.0155(8) Uani 1 1 d . . .
H32 H 0.4851 0.6267 0.3633 0.019 Uiso 1 1 calc R . .
C33 C 0.5316(3) 0.6216(3) 0.44946(17) 0.0141(8) Uani 1 1 d . . .
H33 H 0.4927 0.6709 0.4626 0.017 Uiso 1 1 calc R . .
C34 C 0.5929(3) 0.5749(4) 0.4912(2) 0.0241(10) Uani 1 1 d . . .
H34 H 0.5960 0.5934 0.5315 0.029 Uiso 1 1 calc R . .
C35 C 0.6481(3) 0.5014(3) 0.47109(18) 0.0197(9) Uani 1 1 d . . .
H35 H 0.6869 0.4675 0.4986 0.024 Uiso 1 1 calc R . .
C36 C 0.6475(3) 0.4767(3) 0.41109(19) 0.0121(8) Uani 1 1 d . . .
H36 H 0.6866 0.4278 0.3977 0.015 Uiso 1 1 calc R . .
C41 C 0.6563(3) 0.6728(3) 0.17298(18) 0.0121(8) Uani 1 1 d . . .
H41 H 0.6998 0.6405 0.1984 0.014 Uiso 1 1 calc R . .
C42 C 0.6560(3) 0.6550(3) 0.1124(2) 0.0171(9) Uani 1 1 d . . .
H42 H 0.7024 0.6152 0.0970 0.021 Uiso 1 1 calc R . .
C43 C 0.5896(3) 0.6942(3) 0.07525(16) 0.0120(8) Uani 1 1 d . . .
H43 H 0.5872 0.6797 0.0343 0.014 Uiso 1 1 calc R . .
C44 C 0.5252(3) 0.7563(3) 0.09894(18) 0.0148(8) Uani 1 1 d . . .
H44 H 0.4789 0.7855 0.0739 0.018 Uiso 1 1 calc R . .
C45 C 0.5289(3) 0.7752(3) 0.15894(18) 0.0159(9) Uani 1 1 d . . .
H45 H 0.4839 0.8167 0.1744 0.019 Uiso 1 1 calc R . .
C46 C 0.5953(2) 0.7362(3) 0.19679(16) 0.0063(7) Uani 1 1 d . . .
C47 C 0.6027(3) 0.7499(3) 0.26230(19) 0.0136(8) Uani 1 1 d . . .
H47 H 0.6138 0.6948 0.2851 0.016 Uiso 1 1 calc R . .
C48 C 0.5957(3) 0.8293(3) 0.29284(19) 0.0155(8) Uani 1 1 d . . .
H48 H 0.6005 0.8246 0.3347 0.019 Uiso 1 1 calc R . .
C49 C 0.5813(3) 0.9227(3) 0.26781(18) 0.0133(7) Uani 1 1 d . . .
H49 H 0.5766 0.9276 0.2260 0.016 Uiso 1 1 calc R . .
C50 C 0.5739(3) 1.0041(3) 0.29967(19) 0.0125(8) Uani 1 1 d . . .
H50 H 0.5648 1.0591 0.2764 0.015 Uiso 1 1 calc R . .
C51 C 0.5779(3) 1.0208(3) 0.3640(2) 0.0187(9) Uani 1 1 d . . .
C52 C 0.5141(3) 1.0827(3) 0.38867(18) 0.0147(8) Uani 1 1 d . . .
H52 H 0.4659 1.1101 0.3643 0.018 Uiso 1 1 calc R . .
C53 C 0.5207(3) 1.1041(3) 0.44793(18) 0.0179(9) Uani 1 1 d . . .
H53 H 0.4790 1.1485 0.4639 0.021 Uiso 1 1 calc R . .
C54 C 0.5901(4) 1.0601(4) 0.4855(2) 0.0283(11) Uani 1 1 d . . .
H54 H 0.5932 1.0726 0.5267 0.034 Uiso 1 1 calc R . .
C55 C 0.6516(4) 0.9998(3) 0.4612(2) 0.0254(11) Uani 1 1 d . . .
H55 H 0.6982 0.9712 0.4862 0.031 Uiso 1 1 calc R . .
C56 C 0.6494(3) 0.9779(3) 0.4008(2) 0.0176(9) Uani 1 1 d . . .
H56 H 0.6937 0.9362 0.3849 0.021 Uiso 1 1 calc R . .
C61 C 0.4041(3) 0.5221(3) 0.16395(19) 0.0198(9) Uani 1 1 d . . .
H61 H 0.4448 0.5661 0.1833 0.024 Uiso 1 1 calc R . .
C62 C 0.4132(3) 0.5047(3) 0.1039(2) 0.0177(9) Uani 1 1 d . . .
H62 H 0.4578 0.5385 0.0822 0.021 Uiso 1 1 calc R . .
C63 C 0.3591(2) 0.4405(3) 0.07717(15) 0.0087(7) Uani 1 1 d . . .
H63 H 0.3656 0.4276 0.0364 0.010 Uiso 1 1 calc R . .
C64 C 0.2894(4) 0.3895(3) 0.1106(2) 0.0271(11) Uani 1 1 d . . .
H64 H 0.2489 0.3449 0.0918 0.033 Uiso 1 1 calc R . .
C65 C 0.2842(3) 0.4077(3) 0.16924(19) 0.0131(8) Uani 1 1 d . . .
H65 H 0.2431 0.3724 0.1927 0.016 Uiso 1 1 calc R . .
C66 C 0.3395(3) 0.4783(3) 0.19462(18) 0.0104(7) Uani 1 1 d . . .
C67 C 0.3249(3) 0.4956(3) 0.25972(18) 0.0119(8) Uani 1 1 d . . .
H67 H 0.3105 0.4414 0.2820 0.014 Uiso 1 1 calc R . .
C68 C 0.3293(3) 0.5764(3) 0.29058(17) 0.0142(8) Uani 1 1 d . . .
H68 H 0.3191 0.5724 0.3317 0.017 Uiso 1 1 calc R . .
C69 C 0.3482(3) 0.6696(3) 0.26695(19) 0.0161(8) Uani 1 1 d . . .
H69 H 0.3592 0.6736 0.2259 0.019 Uiso 1 1 calc R . .
C70 C 0.3515(3) 0.7515(3) 0.2982(2) 0.0151(9) Uani 1 1 d . . .
H70 H 0.3646 0.8055 0.2752 0.018 Uiso 1 1 calc R . .
C71 C 0.3387(3) 0.7705(3) 0.35945(17) 0.0126(8) Uani 1 1 d . . .
C72 C 0.2739(3) 0.7209(3) 0.39624(18) 0.0114(8) Uani 1 1 d . . .
H72 H 0.2361 0.6719 0.3798 0.014 Uiso 1 1 calc R . .
C73 C 0.2671(4) 0.7447(3) 0.4549(2) 0.0257(11) Uani 1 1 d . . .
H73 H 0.2224 0.7139 0.4782 0.031 Uiso 1 1 calc R . .
C74 C 0.3280(4) 0.8168(3) 0.4817(3) 0.0292(12) Uani 1 1 d . . .
H74 H 0.3266 0.8295 0.5229 0.035 Uiso 1 1 calc R . .
C75 C 0.3837(3) 0.8632(3) 0.44872(18) 0.0130(8) Uani 1 1 d . . .
H75 H 0.4194 0.9135 0.4654 0.016 Uiso 1 1 calc R . .
C76 C 0.3927(3) 0.8407(3) 0.3885(2) 0.0165(9) Uani 1 1 d . . .
H76 H 0.4371 0.8744 0.3665 0.020 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
C1 0.0048(17) 0.020(2) 0.024(2) 0.0112(17) -0.0043(15) 0.0060(15)
C2 0.0095(19) 0.043(3) 0.024(2) 0.008(2) 0.0071(17) 0.0107(19)
C3 0.0124(18) 0.0157(19) 0.0090(17) -0.0013(15) -0.0008(14) 0.0017(15)
C4 0.0038(16) 0.019(2) 0.022(2) 0.0115(16) -0.0006(14) 0.0075(14)
C5 0.0157(19) 0.0116(18) 0.017(2) 0.0026(15) -0.0039(16) 0.0045(15)
C6 0.0000(15) 0.0147(18) 0.020(2) 0.0021(15) 0.0000(14) 0.0023(14)
C7 0.0086(18) 0.0134(19) 0.034(3) -0.0023(17) -0.0025(17) -0.0051(14)
C8 0.0153(18) 0.0144(18) 0.0150(18) 0.0043(14) -0.0007(14) 0.0035(14)
C9 0.0164(18) 0.0129(17) 0.0064(16) -0.0041(13) -0.0005(13) -0.0020(14)
C10 0.0119(18) 0.0118(18) 0.019(2) 0.0044(15) 0.0036(16) 0.0032(15)
C11 0.0160(19) 0.0120(18) 0.014(2) 0.0078(15) 0.0061(15) 0.0048(15)
C12 0.0154(18) 0.0154(19) 0.013(2) 0.0048(15) 0.0057(15) 0.0024(15)
C13 0.033(2) 0.0103(18) 0.016(2) -0.0004(15) 0.0090(18) -0.0010(17)
C14 0.0168(19) 0.0110(18) 0.020(2) -0.0072(15) -0.0104(15) -0.0018(14)
C15 0.027(2) 0.0109(17) 0.0115(19) -0.0086(15) -0.0080(16) 0.0102(16)
C16 0.0130(19) 0.023(2) 0.017(2) 0.0000(16) -0.0011(15) -0.0014(16)
C21 0.019(2) 0.0046(16) 0.028(2) -0.0008(15) -0.0032(17) -0.0031(14)
C22 0.0059(17) 0.026(2) 0.023(2) 0.0146(17) 0.0095(15) 0.0114(15)
C23 0.021(2) 0.040(3) 0.0095(19) 0.0071(18) 0.0150(16) 0.016(2)
C24 0.0083(17) 0.017(2) 0.028(2) 0.0029(17) 0.0103(16) -0.0037(15)
C25 0.0177(19) 0.0018(15) 0.0143(19) -0.0021(13) 0.0086(15) 0.0000(14)
C26 0.0008(14) 0.0122(17) 0.0137(18) -0.0077(14) -0.0033(12) 0.0025(13)
C27 0.0112(18) 0.0153(19) 0.015(2) -0.0045(15) -0.0076(15) -0.0049(15)
C28 0.0148(18) 0.0151(18) 0.0162(18) 0.0060(14) -0.0006(14) 0.0047(14)
C29 0.0155(17) 0.0135(17) 0.0070(16) -0.0055(13) -0.0012(13) -0.0020(14)
C30 0.0144(18) 0.0147(18) 0.0002(15) -0.0019(12) -0.0006(13) 0.0047(14)
C31 0.032(2) 0.0108(18) 0.0090(18) 0.0000(14) 0.0079(17) -0.0124(17)
C32 0.018(2) 0.0128(18) 0.016(2) -0.0040(15) 0.0047(16) 0.0038(15)
C33 0.0218(19) 0.0080(17) 0.0126(18) -0.0050(14) 0.0024(15) 0.0052(15)
C34 0.027(2) 0.027(2) 0.019(2) -0.0018(18) 0.0096(18) 0.0020(19)
C35 0.030(2) 0.021(2) 0.0087(19) 0.0007(15) 0.0057(17) -0.0104(17)
C36 0.0088(17) 0.0056(16) 0.022(2) 0.0053(14) 0.0060(15) 0.0003(13)
C41 0.0195(19) 0.0026(15) 0.0142(18) 0.0038(13) 0.0023(15) 0.0029(13)
C42 0.0136(19) 0.0042(16) 0.034(2) -0.0004(15) 0.0010(17) -0.0037(14)
C43 0.0197(19) 0.0141(18) 0.0019(14) -0.0077(14) -0.0048(14) -0.0013(15)
C44 0.0128(18) 0.019(2) 0.0124(18) 0.0003(15) -0.0028(15) 0.0117(15)
C45 0.0145(19) 0.018(2) 0.015(2) -0.0097(15) -0.0027(15) 0.0021(15)
C46 0.0018(14) 0.0066(15) 0.0104(18) -0.0037(13) -0.0013(12) 0.0039(12)
C47 0.0138(19) 0.0116(18) 0.0151(19) 0.0015(14) -0.0022(15) -0.0020(14)
C48 0.0096(17) 0.022(2) 0.0151(18) 0.0037(16) 0.0014(14) 0.0011(14)
C49 0.0152(17) 0.0110(17) 0.0137(18) 0.0031(14) 0.0024(14) 0.0037(14)
C50 0.0098(17) 0.0075(17) 0.021(2) 0.0035(14) 0.0050(15) 0.0003(13)
C51 0.024(2) 0.0091(18) 0.023(2) 0.0054(17) 0.0033(18) -0.0071(16)
C52 0.0067(16) 0.020(2) 0.017(2) -0.0049(15) 0.0043(14) 0.0000(14)
C53 0.026(2) 0.021(2) 0.0068(17) 0.0006(15) 0.0015(16) 0.0083(17)
C54 0.026(2) 0.029(3) 0.030(3) 0.015(2) 0.009(2) -0.003(2)
C55 0.029(3) 0.019(2) 0.028(3) 0.0034(18) -0.008(2) -0.0080(18)
C56 0.019(2) 0.0085(18) 0.026(2) 0.0052(16) 0.0096(17) -0.0037(15)
C61 0.029(2) 0.019(2) 0.0115(19) 0.0050(16) -0.0028(16) 0.0137(18)
C62 0.017(2) 0.0133(19) 0.022(2) 0.0022(16) 0.0010(17) 0.0043(15)
C63 0.0094(16) 0.0164(18) 0.0000(14) -0.0060(13) -0.0023(12) -0.0002(13)
C64 0.034(3) 0.020(2) 0.027(3) -0.0088(19) 0.000(2) -0.003(2)
C65 0.0139(18) 0.0055(16) 0.020(2) -0.0052(15) 0.0000(15) 0.0045(14)
C66 0.0070(16) 0.0068(16) 0.0172(19) -0.0017(14) -0.0036(14) 0.0048(13)
C67 0.0149(19) 0.0141(18) 0.0064(17) 0.0012(14) -0.0035(14) 0.0001(15)
C68 0.0107(16) 0.023(2) 0.0095(17) 0.0013(15) 0.0006(13) 0.0039(15)
C69 0.0119(17) 0.0180(19) 0.018(2) -0.0063(15) -0.0009(14) 0.0035(14)
C70 0.0079(17) 0.0071(17) 0.030(2) 0.0034(16) 0.0012(16) 0.0012(14)
C71 0.022(2) 0.0130(18) 0.0037(17) 0.0034(13) 0.0078(15) 0.0003(15)
C72 0.0056(15) 0.0111(17) 0.0180(19) -0.0033(14) 0.0061(14) -0.0094(13)
C73 0.036(3) 0.018(2) 0.024(2) 0.0058(18) 0.009(2) -0.0040(19)
C74 0.037(3) 0.014(2) 0.037(3) 0.009(2) 0.001(2) 0.0081(19)
C75 0.0072(17) 0.0129(18) 0.019(2) -0.0033(15) -0.0048(14) 0.0056(14)
C76 0.0108(19) 0.018(2) 0.020(2) 0.0054(16) -0.0005(16) 0.0002(15)

_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
C1 C2 1.396(6) . ?
C1 C6 1.403(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.363(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.357(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.436(6) . ?
C7 C8 1.331(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.447(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.354(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.456(6) . ?
C10 H10 0.9500 . ?
C11 C16 1.384(6) . ?
C11 C12 1.467(6) . ?
C12 C13 1.389(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.443(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.282(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.414(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.343(6) . ?
C21 C22 1.369(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.313(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.471(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.371(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.405(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.505(6) . ?
C27 C28 1.317(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.450(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.343(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.504(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.402(6) . ?
C31 C36 1.402(6) . ?
C32 C33 1.383(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.427(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.398(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.404(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.378(5) . ?
C41 C42 1.395(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.364(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.397(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.372(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.497(5) . ?
C47 C48 1.331(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.458(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.373(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.476(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.399(6) . ?
C51 C56 1.430(6) . ?
C52 C53 1.377(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.426(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.360(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.402(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.331(6) . ?
C61 C62 1.394(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.329(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.465(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.358(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.391(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.517(6) . ?
C67 C68 1.348(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.461(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.364(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.433(6) . ?
C70 H70 0.9500 . ?
C71 C76 1.411(6) . ?
C71 C72 1.452(5) . ?
C72 C73 1.379(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.464(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.294(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.413(6) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?

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 C6 122.4(4) . . ?
C2 C1 H1 118.8 . . ?
C6 C1 H1 118.8 . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 123.1(4) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C1 115.2(4) . . ?
C5 C6 C7 125.1(4) . . ?
C1 C6 C7 119.7(4) . . ?
C8 C7 C6 126.6(4) . . ?
C8 C7 H7 116.7 . . ?
C6 C7 H7 116.7 . . ?
C7 C8 C9 125.8(4) . . ?
C7 C8 H8 117.1 . . ?
C9 C8 H8 117.1 . . ?
C10 C9 C8 127.3(3) . . ?
C10 C9 H9 116.3 . . ?
C8 C9 H9 116.3 . . ?
C9 C10 C11 128.7(4) . . ?
C9 C10 H10 115.6 . . ?
C11 C10 H10 115.7 . . ?
C16 C11 C10 125.7(4) . . ?
C16 C11 C12 117.8(4) . . ?
C10 C11 C12 116.5(4) . . ?
C13 C12 C11 118.1(4) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C12 C13 C14 121.3(4) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 118.4(4) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C14 C15 C16 124.1(4) . . ?
C14 C15 H15 118.0 . . ?
C16 C15 H15 117.9 . . ?
C11 C16 C15 120.1(4) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C26 C21 C22 123.7(4) . . ?
C26 C21 H21 118.2 . . ?
C22 C21 H21 118.2 . . ?
C23 C22 C21 119.3(4) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.8(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 117.4(4) . . ?
C25 C24 H24 121.3 . . ?
C23 C24 H24 121.3 . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 118.5(4) . . ?
C21 C26 C27 121.3(4) . . ?
C25 C26 C27 120.2(4) . . ?
C28 C27 C26 128.8(4) . . ?
C28 C27 H27 115.6 . . ?
C26 C27 H27 115.6 . . ?
C27 C28 C29 128.1(4) . . ?
C27 C28 H28 116.0 . . ?
C29 C28 H28 116.0 . . ?
C30 C29 C28 124.6(3) . . ?
C30 C29 H29 117.7 . . ?
C28 C29 H29 117.7 . . ?
C29 C30 C31 128.2(4) . . ?
C29 C30 H30 115.9 . . ?
C31 C30 H30 115.9 . . ?
C32 C31 C36 121.8(4) . . ?
C32 C31 C30 117.8(4) . . ?
C36 C31 C30 120.4(4) . . ?
C33 C32 C31 118.5(4) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C32 C33 C34 121.5(4) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.3 . . ?
C35 C34 C33 118.2(4) . . ?
C35 C34 H34 120.9 . . ?
C33 C34 H34 120.9 . . ?
C34 C35 C36 121.3(4) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C35 118.5(4) . . ?
C31 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C46 C41 C42 121.7(4) . . ?
C46 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C43 C42 C41 120.7(4) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 118.3(4) . . ?
C42 C43 H43 120.9 . . ?
C44 C43 H43 120.9 . . ?
C45 C44 C43 119.9(4) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 C44 122.4(4) . . ?
C46 C45 H45 118.8 . . ?
C44 C45 H45 118.8 . . ?
C45 C46 C41 116.9(4) . . ?
C45 C46 C47 126.0(3) . . ?
C41 C46 C47 116.9(3) . . ?
C48 C47 C46 128.5(4) . . ?
C48 C47 H47 115.8 . . ?
C46 C47 H47 115.7 . . ?
C47 C48 C49 125.8(3) . . ?
C47 C48 H48 117.1 . . ?
C49 C48 H48 117.1 . . ?
C50 C49 C48 125.4(3) . . ?
C50 C49 H49 117.3 . . ?
C48 C49 H49 117.3 . . ?
C49 C50 C51 130.9(4) . . ?
C49 C50 H50 114.6 . . ?
C51 C50 H50 114.6 . . ?
C52 C51 C56 119.8(4) . . ?
C52 C51 C50 119.6(4) . . ?
C56 C51 C50 120.4(4) . . ?
C53 C52 C51 120.5(4) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 120.3(4) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C55 C54 C53 118.8(5) . . ?
C55 C54 H54 120.6 . . ?
C53 C54 H54 120.6 . . ?
C54 C55 C56 122.9(5) . . ?
C54 C55 H55 118.5 . . ?
C56 C55 H55 118.6 . . ?
C55 C56 C51 117.6(4) . . ?
C55 C56 H56 121.2 . . ?
C51 C56 H56 121.2 . . ?
C66 C61 C62 121.2(5) . . ?
C66 C61 H61 119.4 . . ?
C62 C61 H61 119.4 . . ?
C63 C62 C61 119.6(4) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C62 C63 C64 120.0(4) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 118.4(4) . . ?
C65 C64 H64 120.8 . . ?
C63 C64 H64 120.8 . . ?
C64 C65 C66 119.4(4) . . ?
C64 C65 H65 120.3 . . ?
C66 C65 H65 120.3 . . ?
C61 C66 C65 121.2(4) . . ?
C61 C66 C67 123.7(4) . . ?
C65 C66 C67 115.0(4) . . ?
C68 C67 C66 129.6(4) . . ?
C68 C67 H67 115.2 . . ?
C66 C67 H67 115.2 . . ?
C67 C68 C69 126.3(3) . . ?
C67 C68 H68 116.8 . . ?
C69 C68 H68 116.8 . . ?
C70 C69 C68 126.2(4) . . ?
C70 C69 H69 116.9 . . ?
C68 C69 H69 116.9 . . ?
C69 C70 C71 131.3(4) . . ?
C69 C70 H70 114.3 . . ?
C71 C70 H70 114.3 . . ?
C76 C71 C70 119.9(4) . . ?
C76 C71 C72 115.3(3) . . ?
C70 C71 C72 124.9(4) . . ?
C73 C72 C71 120.2(4) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C72 C73 C74 120.7(4) . . ?
C72 C73 H73 119.7 . . ?
C74 C73 H73 119.7 . . ?
C75 C74 C73 119.2(5) . . ?
C75 C74 H74 120.4 . . ?
C73 C74 H74 120.4 . . ?
C74 C75 C76 121.5(4) . . ?
C74 C75 H75 119.2 . . ?
C76 C75 H75 119.2 . . ?
C75 C76 C71 122.9(4) . . ?
C75 C76 H76 118.6 . . ?
C71 C76 H76 118.6 . . ?

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
C6 C1 C2 C3 -0.9(7) . . . . ?
C1 C2 C3 C4 -1.4(7) . . . . ?
C2 C3 C4 C5 3.8(7) . . . . ?
C3 C4 C5 C6 -4.0(7) . . . . ?
C4 C5 C6 C1 1.6(6) . . . . ?
C4 C5 C6 C7 -177.8(4) . . . . ?
C2 C1 C6 C5 0.9(6) . . . . ?
C2 C1 C6 C7 -179.7(4) . . . . ?
C5 C6 C7 C8 44.4(7) . . . . ?
C1 C6 C7 C8 -135.0(5) . . . . ?
C6 C7 C8 C9 6.4(7) . . . . ?
C7 C8 C9 C10 175.3(5) . . . . ?
C8 C9 C10 C11 4.9(7) . . . . ?
C9 C10 C11 C16 34.4(7) . . . . ?
C9 C10 C11 C12 -146.6(4) . . . . ?
C16 C11 C12 C13 -0.2(6) . . . . ?
C10 C11 C12 C13 -179.3(4) . . . . ?
C11 C12 C13 C14 -2.0(6) . . . . ?
C12 C13 C14 C15 4.2(7) . . . . ?
C13 C14 C15 C16 -4.2(7) . . . . ?
C10 C11 C16 C15 179.4(4) . . . . ?
C12 C11 C16 C15 0.4(6) . . . . ?
C14 C15 C16 C11 1.9(7) . . . . ?
C26 C21 C22 C23 -1.8(7) . . . . ?
C21 C22 C23 C24 0.5(6) . . . . ?
C22 C23 C24 C25 -2.0(6) . . . . ?
C23 C24 C25 C26 4.7(6) . . . . ?
C22 C21 C26 C25 4.4(6) . . . . ?
C22 C21 C26 C27 -177.7(4) . . . . ?
C24 C25 C26 C21 -5.8(6) . . . . ?
C24 C25 C26 C27 176.2(4) . . . . ?
C21 C26 C27 C28 143.8(5) . . . . ?
C25 C26 C27 C28 -38.3(6) . . . . ?
C26 C27 C28 C29 -5.2(7) . . . . ?
C27 C28 C29 C30 -174.3(5) . . . . ?
C28 C29 C30 C31 -4.9(6) . . . . ?
C29 C30 C31 C32 134.0(5) . . . . ?
C29 C30 C31 C36 -48.2(6) . . . . ?
C36 C31 C32 C33 3.7(6) . . . . ?
C30 C31 C32 C33 -178.5(4) . . . . ?
C31 C32 C33 C34 -2.1(6) . . . . ?
C32 C33 C34 C35 -1.3(7) . . . . ?
C33 C34 C35 C36 3.2(7) . . . . ?
C32 C31 C36 C35 -1.8(6) . . . . ?
C30 C31 C36 C35 -179.5(4) . . . . ?
C34 C35 C36 C31 -1.8(6) . . . . ?
C46 C41 C42 C43 -5.5(6) . . . . ?
C41 C42 C43 C44 3.3(6) . . . . ?
C42 C43 C44 C45 -1.1(6) . . . . ?
C43 C44 C45 C46 1.1(7) . . . . ?
C44 C45 C46 C41 -3.1(6) . . . . ?
C44 C45 C46 C47 -177.8(4) . . . . ?
C42 C41 C46 C45 5.2(6) . . . . ?
C42 C41 C46 C47 -179.6(4) . . . . ?
C45 C46 C47 C48 -44.8(7) . . . . ?
C41 C46 C47 C48 140.5(4) . . . . ?
C46 C47 C48 C49 -1.7(6) . . . . ?
C47 C48 C49 C50 179.8(5) . . . . ?
C48 C49 C50 C51 -0.1(7) . . . . ?
C49 C50 C51 C52 -137.3(5) . . . . ?
C49 C50 C51 C56 46.0(6) . . . . ?
C56 C51 C52 C53 1.3(6) . . . . ?
C50 C51 C52 C53 -175.4(4) . . . . ?
C51 C52 C53 C54 -3.0(7) . . . . ?
C52 C53 C54 C55 2.7(7) . . . . ?
C53 C54 C55 C56 -0.8(7) . . . . ?
C54 C55 C56 C51 -0.8(7) . . . . ?
C52 C51 C56 C55 0.6(6) . . . . ?
C50 C51 C56 C55 177.3(4) . . . . ?
C66 C61 C62 C63 -2.8(6) . . . . ?
C61 C62 C63 C64 0.9(6) . . . . ?
C62 C63 C64 C65 -2.1(6) . . . . ?
C63 C64 C65 C66 4.8(6) . . . . ?
C62 C61 C66 C65 5.7(6) . . . . ?
C62 C61 C66 C67 -178.8(4) . . . . ?
C64 C65 C66 C61 -6.8(6) . . . . ?
C64 C65 C66 C67 177.4(4) . . . . ?
C61 C66 C67 C68 38.3(7) . . . . ?
C65 C66 C67 C68 -146.0(4) . . . . ?
C66 C67 C68 C69 1.3(7) . . . . ?
C67 C68 C69 C70 179.2(5) . . . . ?
C68 C69 C70 C71 0.2(7) . . . . ?
C69 C70 C71 C76 144.0(5) . . . . ?
C69 C70 C71 C72 -34.7(7) . . . . ?
C76 C71 C72 C73 1.1(6) . . . . ?
C70 C71 C72 C73 179.9(4) . . . . ?
C71 C72 C73 C74 -3.0(7) . . . . ?
C72 C73 C74 C75 5.1(7) . . . . ?
C73 C74 C75 C76 -5.2(7) . . . . ?
C74 C75 C76 C71 3.5(6) . . . . ?
C70 C71 C76 C75 179.9(4) . . . . ?
C72 C71 C76 C75 -1.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.104