#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:13:47 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178890 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/19/4111985.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_4111985
loop_
_publ_author_name
'Matthijs K. J. ter Wiel'
'Richard A. van Delden'
'Auke Meetsma'
'Ben L. Feringa'
_publ_contact_author_address
;
     Crystal Structure Center,
     Inorganic Solid State Chemistry Laboratory
     Chemical Physics,
     Materials Science Center,
     Groningen University,
     Nijenborgh 4,
     NL-9747 AG Groningen,
     The Netherlands.
;
_publ_contact_author_email       A.Meetsma@rug.nl
_publ_contact_author_fax         '+31 50 3634441'
_publ_contact_author_name
;
   Drs. A. Meetsma
;
_publ_contact_author_phone       '+31 50 3634368'
_publ_section_title
;
 Light-Driven Molecular Motors: Stepwise Thermal Helix Inversion during
 Unidirectional Rotation of Sterically Overcrowded Biphenanthrylidenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14208
_journal_page_last               14222
_journal_paper_doi               10.1021/ja052201e
_journal_volume                  127
_journal_year                    2005
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C36 H40'
_chemical_formula_sum            'C36 H40'
_chemical_formula_weight         472.68
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ya'
_symmetry_space_group_name_H-M   'P 1 2/a 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   direct
_audit_creation_date             '2001-07-09  15:35:34'
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                90
_cell_angle_beta                 113.698(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.161(2)
_cell_length_b                   7.3428(7)
_cell_length_c                   22.132(2)
_cell_measurement_reflns_used    3477
_cell_measurement_temperature    110
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.47
_cell_volume                     2702.5(5)
_computing_cell_refinement       'SAINT, Bruker Version 6.02A, 2000'
_computing_data_collection       'SMART, Bruker Version 5.168, 2000'
_computing_data_reduction        'XPREP, Bruker Version 5.1/NT, 2000'
_computing_molecular_graphics
;
 PLUTO (Meetsma, 2001) 
 PLATON (Spek, 1994)
;
_computing_publication_material
;
 PLATON (Spek, 1990)
 SHELXL (Sheldrick, 1997)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
 SHELXS-97 (Sheldrick, 1997)
 SHELXTL (Sheldrick, 2000)
;
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '4096x4096 / 62x62 (binned 512)'
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type
;
  Bruker Smart Apex 
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_detector
;
  CCD area-detector
;
_diffrn_radiation_monochromator  'parallel mounted graphite'
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12322
_diffrn_reflns_reduction_process
;
 Intensity data were corrected for Lorentz and polarization
  effects, decay and absorption and reduced to F~o~^2^
  using SAINT (Bruker, 2000) and SADABS (Sheldrick, 2001)
;
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.9974
_exptl_absorpt_correction_T_min  0.9745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Sheldrick, Bruker, 2000))'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         4755
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0507
_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)+(0.0545P)²+0.6741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                3136
_reflns_number_total             4755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja052201esi20050722_120723.cif
_cod_data_source_block           c36h40
_cod_original_sg_symbol_H-M      'P 2/a'
_cod_database_code               4111985
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,-z
-x,-y,-z
1/2+x,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
C2152 C Uani 0.0509(2) 0.6849(6) 0.4160(2) 0.535(4) 0.0385(16)
C2162 C Uani -0.0270(3) 0.6483(8) 0.4247(3) 0.535(4) 0.0598(19)
C2172 C Uani 0.0652(4) 0.8915(7) 0.4208(3) 0.535(4) 0.057(2)
C21 C Uani 0.21568(18) 0.6306(3) 0.47252(12) 1.000 0.0568(13)
C22 C Uani 0.21162(18) 0.6136(3) 0.40376(13) 1.000 0.0526(10)
C23 C Uani 0.23752(18) 0.7503(3) 0.37061(13) 1.000 0.0561(10)
C24 C Uani 0.2702(2) 0.9190(4) 0.39919(16) 1.000 0.0742(13)
C25 C Uani 0.2936(2) 1.0460(4) 0.36550(16) 1.000 0.0686(13)
C26 C Uani 0.28734(17) 1.0138(4) 0.30055(13) 1.000 0.0535(10)
C27 C Uani 0.25402(16) 0.8532(4) 0.27118(14) 1.000 0.0501(10)
C28 C Uani 0.22750(16) 0.7183(4) 0.30386(13) 1.000 0.0483(9)
C29 C Uani 0.19075(16) 0.5547(4) 0.27248(14) 1.000 0.0491(10)
C210 C Uani 0.16433(16) 0.4276(4) 0.30444(13) 1.000 0.0485(9)
C211 C Uani 0.17512(16) 0.4569(3) 0.37084(13) 1.000 0.0475(9)
C212 C Uani 0.14923(19) 0.3191(4) 0.40868(15) 1.000 0.0546(11)
C213 C Uani 0.1099(2) 0.4026(6) 0.45156(15) 1.000 0.0703(16)
C214 C Uani 0.1331(2) 0.5991(5) 0.47356(17) 1.000 0.0732(14)
C218 C Uani 0.3169(2) 1.1545(5) 0.26565(17) 1.000 0.0610(12)
C2171 C Uani 0.0580(3) 0.8248(9) 0.3850(3) 0.465(4) 0.046(2)
C2151 C Uani 0.0940(3) 0.7930(7) 0.4586(2) 0.465(4) 0.0364(17)
C2161 C Uani 0.0265(3) 0.7925(9) 0.4831(3) 0.465(4) 0.060(3)
C11 C Uani 0.28882(11) 0.1533(2) 0.00350(9) 1.000 0.0208(6)
C12 C Uani 0.35870(11) 0.1652(3) 0.06916(9) 1.000 0.0206(6)
C13 C Uani 0.37756(11) 0.0252(3) 0.11833(9) 1.000 0.0215(6)
C14 C Uani 0.33314(12) -0.1397(3) 0.10800(10) 1.000 0.0251(7)
C15 C Uani 0.35290(13) -0.2714(3) 0.15572(10) 1.000 0.0285(7)
C16 C Uani 0.41802(13) -0.2492(3) 0.21747(10) 1.000 0.0306(7)
C17 C Uani 0.46360(13) -0.0939(3) 0.22767(10) 1.000 0.0306(7)
C18 C Uani 0.44554(12) 0.0458(3) 0.17953(9) 1.000 0.0246(7)
C19 C Uani 0.49370(13) 0.2041(3) 0.18950(10) 1.000 0.0292(7)
C110 C Uani 0.47698(12) 0.3310(3) 0.14114(10) 1.000 0.0286(7)
C111 C Uani 0.41015(11) 0.3130(3) 0.07975(9) 1.000 0.0238(6)
C112 C Uani 0.39970(14) 0.4506(3) 0.02597(10) 1.000 0.0295(7)
C113 C Uani 0.33062(13) 0.4111(3) -0.04130(10) 1.000 0.0277(7)
C114 C Uani 0.31378(12) 0.2039(3) -0.05276(10) 1.000 0.0231(6)
C115 C Uani 0.38653(13) 0.0993(3) -0.05472(10) 1.000 0.0267(7)
C116 C Uani 0.40775(17) 0.1633(4) -0.11189(13) 1.000 0.0386(9)
C117 C Uani 0.37309(15) -0.1051(3) -0.05926(12) 1.000 0.0328(8)
C118 C Uani 0.43538(19) -0.3938(4) 0.27021(13) 1.000 0.0440(9)
H2162 H Uiso -0.02018 0.68291 0.46942 0.535(4) 0.0889
H2172 H Uiso 0.07235 0.93379 0.46483 0.535(4) 0.0855
H2162' H Uiso -0.04026 0.51848 0.41780 0.535(4) 0.0889
H2162" H Uiso -0.07069 0.72003 0.39246 0.535(4) 0.0889
H2152 H Uiso 0.04547 0.64081 0.37169 0.535(4) 0.0463
H24 H Uiso 0.2773(15) 0.947(4) 0.4456(13) 1.000 0.070(8)
H213' H Uiso 0.056(3) 0.394(5) 0.431(2) 1.000 0.139(16)
H25 H Uiso 0.3166(16) 1.162(4) 0.3868(12) 1.000 0.063(8)
H218' H Uiso 0.2932(19) 1.280(5) 0.2668(14) 1.000 0.091(10)
H218" H Uiso 0.3038(17) 1.122(4) 0.2182(15) 1.000 0.078(9)
H27 H Uiso 0.2483(14) 0.830(3) 0.2234(12) 1.000 0.058(7)
H29 H Uiso 0.1849(15) 0.533(3) 0.2259(13) 1.000 0.063(8)
H210 H Uiso 0.1382(16) 0.305(4) 0.2825(12) 1.000 0.068(9)
H212 H Uiso 0.1132(17) 0.221(4) 0.3770(13) 1.000 0.067(9)
H213 H Uiso 0.1254(17) 0.322(4) 0.4929(15) 1.000 0.077(9)
H214 H Uiso 0.1386(14) 0.607(3) 0.5184(12) 1.000 0.052(7)
H218 H Uiso 0.375(2) 1.166(4) 0.2851(15) 1.000 0.094(12)
H2172' H Uiso 0.01873 0.95300 0.38744 0.535(4) 0.0855
H2172" H Uiso 0.11354 0.91945 0.41324 0.535(4) 0.0855
H212' H Uiso 0.2013(19) 0.253(4) 0.4427(14) 1.000 0.086(10)
H2151 H Uiso 0.13471 0.88893 0.48177 0.465(4) 0.0443
H2161 H Uiso -0.00629 0.68264 0.46723 0.465(4) 0.0894
H2161' H Uiso -0.00727 0.90057 0.46635 0.465(4) 0.0894
H2161" H Uiso 0.04967 0.79397 0.53147 0.465(4) 0.0894
H2171 H Uiso 0.10113 0.84726 0.37000 0.465(4) 0.0684
H2171' H Uiso 0.02221 0.93074 0.37471 0.465(4) 0.0684
H2171" H Uiso 0.02730 0.71712 0.36258 0.465(4) 0.0684
H112' H Uiso 0.3928(12) 0.573(3) 0.0412(10) 1.000 0.037(6)
H113' H Uiso 0.3431(12) 0.466(3) -0.0781(10) 1.000 0.032(6)
H116' H Uiso 0.4226(14) 0.297(4) -0.1084(11) 1.000 0.058(8)
H116" H Uiso 0.3625(15) 0.140(3) -0.1560(12) 1.000 0.048(7)
H117' H Uiso 0.3616(14) -0.151(3) -0.0222(11) 1.000 0.047(7)
H117" H Uiso 0.4210(14) -0.170(3) -0.0596(10) 1.000 0.041(6)
H118' H Uiso 0.435(2) -0.525(5) 0.2516(17) 1.000 0.118(13)
H118" H Uiso 0.394(2) -0.395(5) 0.2887(17) 1.000 0.117(13)
H14 H Uiso 0.2874(12) -0.159(2) 0.0645(9) 1.000 0.025(5)
H15 H Uiso 0.3209(12) -0.391(3) 0.1496(10) 1.000 0.037(6)
H17 H Uiso 0.5110(13) -0.078(3) 0.2704(10) 1.000 0.034(6)
H19 H Uiso 0.5389(12) 0.217(3) 0.2324(10) 1.000 0.029(5)
H110 H Uiso 0.5122(13) 0.438(3) 0.1489(10) 1.000 0.033(6)
H112 H Uiso 0.4526(14) 0.450(3) 0.0202(10) 1.000 0.039(6)
H113 H Uiso 0.2796(12) 0.474(3) -0.0434(9) 1.000 0.032(6)
H114 H Uiso 0.2673(11) 0.188(2) -0.0962(9) 1.000 0.019(5)
H115 H Uiso 0.4351(12) 0.123(2) -0.0126(10) 1.000 0.027(5)
H116 H Uiso 0.4536(15) 0.097(3) -0.1107(11) 1.000 0.049(7)
H117 H Uiso 0.3260(12) -0.142(3) -0.1029(10) 1.000 0.029(5)
H118 H Uiso 0.487(2) -0.377(4) 0.3055(17) 1.000 0.108(13)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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_publ_flag
C2171 C2151 C214 109.4(4) . no
C2161 C2151 C2171 108.8(5) . no
C2161 C2151 C214 106.5(4) . no
C2162 C2152 C2172 107.7(4) . no
C2162 C2152 C214 115.6(4) . no
C2172 C2152 C214 104.4(4) . no
C21 C21 C22 124.5(3) 2_556 no
C21 C21 C214 123.0(3) 2_556 no
C22 C21 C214 110.8(3) . no
C21 C22 C211 115.0(2) . no
C21 C22 C23 124.8(2) . no
C23 C22 C211 120.1(2) . no
C22 C23 C24 123.6(3) . no
C22 C23 C28 118.8(2) . no
C24 C23 C28 117.6(3) . no
C23 C24 C25 121.5(3) . no
C24 C25 C26 121.7(3) . no
C25 C26 C27 117.9(3) . no
C25 C26 C218 120.3(3) . no
C27 C26 C218 121.8(3) . no
C26 C27 C28 122.4(3) . no
C27 C28 C29 122.2(3) . no
C23 C28 C27 118.8(3) . no
C23 C28 C29 119.0(3) . no
C28 C29 C210 121.3(3) . no
C2171 C2151 H2151 110.76 . no
C2161 C2151 H2151 110.67 . no
C214 C2151 H2151 110.66 . no
H2161 C2161 H2161" 109.43 . no
C2151 C2161 H2161" 109.53 . no
H2161 C2161 H2161' 109.46 . no
C2151 C2161 H2161 109.49 . no
C2151 C2161 H2161' 109.48 . no
H2161' C2161 H2161" 109.44 . no
H2171' C2171 H2171" 109.49 . no
C2151 C2171 H2171 109.46 . no
C2151 C2171 H2171' 109.43 . no
H2171 C2171 H2171' 109.48 . no
H2171 C2171 H2171" 109.51 . no
C2151 C2171 H2171" 109.46 . no
C214 C2152 H2152 109.63 . no
C2162 C2152 H2152 109.63 . no
C2172 C2152 H2152 109.59 . no
C2152 C2162 H2162' 109.50 . no
C2152 C2162 H2162" 109.49 . no
H2162 C2162 H2162' 109.45 . no
C2152 C2162 H2162 109.53 . no
H2162 C2162 H2162" 109.42 . no
H2162' C2162 H2162" 109.44 . no
H2172 C2172 H2172" 109.50 . no
C2152 C2172 H2172" 109.48 . no
H2172 C2172 H2172' 109.44 . no
C2152 C2172 H2172 109.44 . no
C2152 C2172 H2172' 109.43 . no
H2172' C2172 H2172" 109.54 . no
C25 C24 H24 118.6(17) . no
C23 C24 H24 119.8(17) . no
C24 C25 H25 119.8(16) . no
C26 C25 H25 118.5(16) . no
C28 C27 H27 119.4(13) . no
C26 C27 H27 118.2(13) . no
C28 C29 H29 118.2(14) . no
C210 C29 H29 120.5(14) . no
C29 C210 C211 120.0(3) . no
C22 C211 C210 120.7(3) . no
C12 C11 C114 111.22(17) . no
C210 C211 C212 122.1(2) . no
C11 C11 C12 123.18(18) 2_555 no
C11 C11 C114 122.76(17) 2_555 no
C22 C211 C212 117.3(2) . no
C11 C12 C111 117.32(17) . no
C13 C12 C111 119.50(18) . no
C11 C12 C13 122.99(18) . no
C211 C212 C213 113.9(3) . no
C212 C213 C214 116.1(3) . no
C14 C13 C18 117.47(18) . no
C12 C13 C14 122.77(18) . no
C12 C13 C18 119.71(19) . no
C2152 C214 C213 93.8(3) . no
C21 C214 C213 106.6(3) . no
C2151 C214 C21 102.9(3) . no
C2151 C214 C213 138.4(3) . no
C13 C14 C15 121.44(19) . no
C2152 C214 C21 121.3(3) . no
C14 C15 C16 121.5(2) . no
C15 C16 C118 119.9(2) . no
C15 C16 C17 118.03(19) . no
C17 C16 C118 122.0(2) . no
C16 C17 C18 122.3(2) . no
C13 C18 C17 119.1(2) . no
C13 C18 C19 118.61(18) . no
C17 C18 C19 122.26(19) . no
C18 C19 C110 120.8(2) . no
C19 C110 C111 121.7(2) . no
C29 C210 H210 122.5(15) . no
C211 C210 H210 117.5(15) . no
C110 C111 C112 118.66(19) . no
C12 C111 C110 119.54(19) . no
C12 C111 C112 121.70(18) . no
C211 C212 H212' 108.3(18) . no
C211 C212 H212 110.2(16) . no
C213 C212 H212' 104.4(17) . no
C213 C212 H212 112.0(18) . no
H212' C212 H212 108(2) . no
C111 C112 C113 115.48(19) . no
C112 C113 C114 111.89(17) . no
C212 C213 H213 107.0(18) . no
C214 C213 H213' 109(2) . no
C214 C213 H213 108.5(17) . no
H213' C213 H213 105(3) . no
C212 C213 H213' 110(3) . no
C2152 C214 H214 117.5(16) . no
C21 C214 H214 108.2(17) . no
C11 C114 C113 102.01(16) . no
C11 C114 C115 115.99(17) . no
C113 C114 C115 112.18(19) . no
C213 C214 H214 106.7(14) . no
C2151 C214 H214 90.8(14) . no
C15 C14 H14 120.2(10) . no
C13 C14 H14 118.4(10) . no
C114 C115 C116 111.81(19) . no
C114 C115 C117 112.2(2) . no
C14 C15 H15 122.7(12) . no
C16 C15 H15 115.7(12) . no
C116 C115 C117 109.6(2) . no
C18 C17 H17 118.6(13) . no
C16 C17 H17 119.1(13) . no
H218" C218 H218 104(3) . no
C26 C218 H218' 111(2) . no
C26 C218 H218" 112.8(18) . no
C26 C218 H218 112.3(18) . no
H218' C218 H218" 108(2) . no
H218' C218 H218 108(3) . no
C18 C19 H19 117.1(13) . no
C110 C19 H19 122.2(13) . no
C19 C110 H110 119.1(12) . no
C111 C110 H110 119.2(12) . no
C111 C112 H112' 109.4(12) . no
C111 C112 H112 105.6(12) . no
C113 C112 H112' 109.6(13) . no
C113 C112 H112 108.7(12) . no
H112' C112 H112 107.6(19) . no
C112 C113 H113' 110.1(13) . no
C112 C113 H113 109.3(11) . no
C114 C113 H113' 110.6(12) . no
C114 C113 H113 108.7(13) . no
H113' C113 H113 106.0(17) . no
C11 C114 H114 110.0(12) . no
C113 C114 H114 107.8(9) . no
C115 C114 H114 108.4(11) . no
C114 C115 H115 109.2(12) . no
C116 C115 H115 107.0(12) . no
C117 C115 H115 106.8(9) . no
C115 C116 H116' 112.4(14) . no
C115 C116 H116" 111.7(16) . no
C115 C116 H116 109.0(14) . no
H116' C116 H116" 109.1(18) . no
H116' C116 H116 107(2) . no
H116" C116 H116 108(2) . no
C115 C117 H117' 111.5(13) . no
C115 C117 H117" 110.9(14) . no
C115 C117 H117 111.8(12) . no
H117' C117 H117" 108.8(19) . no
H117' C117 H117 108.4(19) . no
H117" C117 H117 105.3(18) . no
C16 C118 H118' 112(2) . no
C16 C118 H118" 112(2) . no
C16 C118 H118 111.8(19) . no
H118' C118 H118" 106(3) . no
H118' C118 H118 107(3) . no
H118" C118 H118 109(3) . no
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
C2151 C2161 1.527(8) . no
C2151 C2171 1.510(7) . no
C2151 C214 1.566(6) . no
C2152 C214 1.649(6) . no
C2152 C2162 1.526(7) . no
C2152 C2172 1.536(7) . no
C21 C22 1.499(4) . no
C21 C214 1.527(5) . no
C21 C21 1.347(4) 2_556 no
C22 C211 1.381(3) . no
C22 C23 1.430(4) . no
C23 C28 1.433(4) . no
C23 C24 1.409(4) . no
C24 C25 1.364(5) . no
C25 C26 1.416(4) . no
C26 C218 1.512(5) . no
C26 C27 1.365(4) . no
C27 C28 1.420(4) . no
C28 C29 1.414(4) . no
C29 C210 1.369(4) . no
C2151 H2151 1.0005 . no
C2161 H2161 0.9801 . no
C2161 H2161" 0.9804 . no
C2161 H2161' 0.9801 . no
C2171 H2171" 0.9797 . no
C2171 H2171' 0.9800 . no
C2171 H2171 0.9798 . no
C2152 H2152 0.9993 . no
C2162 H2162' 0.9800 . no
C2162 H2162" 0.9803 . no
C2162 H2162 0.9803 . no
C2172 H2172 0.9804 . no
C2172 H2172" 0.9792 . no
C2172 H2172' 0.9800 . no
C24 H24 1.00(3) . no
C25 H25 0.98(3) . no
C27 H27 1.03(2) . no
C29 H29 1.01(3) . no
C210 C211 1.419(4) . no
C211 C212 1.504(4) . no
C11 C12 1.499(3) . no
C11 C114 1.532(3) . no
C11 C11 1.355(3) 2_555 no
C12 C111 1.389(3) . no
C212 C213 1.527(5) . no
C12 C13 1.435(3) . no
C213 C214 1.527(6) . no
C13 C14 1.422(3) . no
C13 C18 1.427(3) . no
C14 C15 1.369(3) . no
C15 C16 1.412(3) . no
C16 C17 1.373(3) . no
C16 C118 1.514(4) . no
C17 C18 1.419(3) . no
C18 C19 1.418(3) . no
C19 C110 1.358(3) . no
C210 H210 1.04(3) . no
C110 C111 1.418(3) . no
C111 C112 1.514(3) . no
C212 H212' 1.06(3) . no
C112 C113 1.541(3) . no
C212 H212 1.03(3) . no
C213 H213 1.03(3) . no
C213 H213' 0.90(5) . no
C113 C114 1.552(3) . no
C114 C115 1.544(3) . no
C14 H14 0.997(19) . no
C214 H214 0.96(2) . no
C15 H15 1.03(2) . no
C115 C116 1.537(4) . no
C115 C117 1.517(3) . no
C17 H17 1.00(2) . no
C218 H218' 1.02(4) . no
C218 H218" 1.01(3) . no
C218 H218 0.97(4) . no
C19 H19 0.98(2) . no
C110 H110 0.98(2) . no
C112 H112' 0.99(2) . no
C112 H112 1.02(3) . no
C113 H113' 1.01(2) . no
C113 H113 1.02(2) . no
C114 H114 0.999(19) . no
C115 H115 1.01(2) . no
C116 H116' 1.01(3) . no
C116 H116" 1.01(3) . no
C116 H116 0.96(3) . no
C117 H117' 0.98(2) . no
C117 H117" 0.99(3) . no
C117 H117 1.04(2) . no
C118 H118' 1.05(4) . no
C118 H118" 0.99(4) . no
C118 H118 0.96(4) . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
C2151 C24 3.257(6) 2_556 no
C2161 C2161 3.369(9) 3_576 no
C2171 C23 3.445(7) . no
C2171 C211 3.529(7) . no
C2171 C22 3.071(7) . no
C2152 C211 3.272(5) . no
C2172 C212 3.548(7) 1_565 no
C2172 C22 3.490(8) . no
C11 C14 3.351(3) 2_555 no
C12 C117 3.561(3) . no
C13 C114 3.442(3) 2_555 no
C14 C11 3.351(3) 2_555 no
C14 C117 3.465(4) 2_555 no
C14 C114 3.515(3) 2_555 no
C17 C218 3.596(5) 1_545 no
C21 C24 3.468(4) 2_556 no
C22 C2172 3.490(8) . no
C22 C2171 3.071(7) . no
C23 C214 3.483(4) 2_556 no
C23 C2171 3.445(7) . no
C24 C21 3.468(4) 2_556 no
C24 C214 3.544(5) 2_556 no
C24 C2151 3.257(6) 2_556 no
C25 C210 3.555(4) 1_565 no
C2151 H24 2.69(3) 2_556 no
C2161 H2161' 2.6013 . no
C2171 H17 2.98(2) 4_465 no
C2162 H213 3.03(3) 3_566 no
C2162 H213' 2.37(5) . no
C2162 H25 2.97(3) 4_475 no
C2172 H212 2.87(3) 1_565 no
C11 H14 2.787(16) 2_555 no
C111 C115 3.237(3) . no
C11 H14 2.666(16) . no
C11 H113 2.96(2) 2_555 no
C11 H117' 2.77(2) . no
C12 H117' 3.09(2) . no
C12 H114 2.59(2) 2_555 no
C12 H115 2.70(2) . no
C13 H218" 3.09(3) 1_545 no
C13 H114 2.75(2) 2_555 no
C114 C13 3.442(3) 2_555 no
C14 H117 2.85(2) 2_555 no
C14 H114 2.967(17) 2_555 no
C114 C14 3.515(3) 2_555 no
C14 H112' 3.02(2) 1_545 no
C115 C111 3.237(3) . no
C15 H27 2.95(3) 1_545 no
C117 C12 3.561(3) . no
C117 C14 3.465(4) 2_555 no
C17 H218 3.08(3) 1_545 no
C18 H218" 3.07(3) 1_545 no
C18 H116 3.00(3) 3_655 no
C19 H118' 2.86(4) 1_565 no
C21 H24 2.92(3) 2_556 no
C21 H2172" 2.7757 . no
C21 H24 2.75(3) . no
C21 H2171 2.8658 . no
C21 H212' 2.84(3) . no
C22 H2152 2.8155 . no
C22 H2172" 2.9259 . no
C22 H2171 2.5146 . no
C22 H214 2.57(3) 2_556 no
C23 H2171 2.5721 . no
C23 H2172" 3.0348 . no
C23 H214 2.79(2) 2_556 no
C24 H2171 2.9203 . no
C24 H212' 3.08(3) 1_565 no
C24 H2172" 2.9837 . no
C24 H214 2.98(2) 2_556 no
C24 H2151 2.5129 2_556 no
C25 H2162" 2.8635 . no
C27 H118" 3.02(4) 1_565 no
C29 H19 3.04(2) 4_465 no
C29 H218' 2.78(4) 1_545 no
C110 H118' 3.03(4) 1_565 no
C210 C25 3.555(4) 1_545 no
C211 C2152 3.272(5) . no
C211 C2171 3.529(7) . no
C111 H115 2.66(2) . no
C112 H115 2.715(17) . no
C212 C172 3.548(7) 1_545 no
C112 H117' 3.10(2) 1_565 no
C113 H116' 2.77(3) . no
C214 C23 3.483(4) 2_556 no
C214 C24 3.544(5) 2_556 no
C115 H112 3.04(2) . no
C116 H113' 2.75(2) . no
C117 H14 2.90(2) 2_555 no
C118 H2152 2.9533 4_555 no
C218 C17 3.596(5) 1_565 no
C210 H218' 2.99(4) 1_545 no
C211 H2152 2.7210 . no
C212 H2152 2.9260 . no
C212 H2172" 3.0157 . no
C212 H118 2.94(4) 4_455 no
C213 C2162 2.8980 3_566 no
C213 H2161 3.0642 . no
C213 H2162' 2.6611 . no
C213 H2171" 3.0145 . no
C218 H2162" 2.8788 . no
H112' C14 3.02(2) 1_565 no
H112' H117' 2.40(3) 1_565 no
H113' H116' 2.20(4) . no
H113' C116 2.75(2) . no
H116' H113' 2.20(4) . no
H116' C113 2.77(3) . no
H116" H114 2.59(3) . no
H116" H117 2.60(3) . no
H117' C12 3.09(2) . no
H117' C11 2.77(2) . no
H117' C112 3.10(2) 1_545 no
H117' H112' 2.40(3) 1_545 no
H117' H14 2.48(4) 2_555 no
H117" H116 2.45(3) . no
H117" H115 2.48(3) 3_655 no
H118' C110 3.03(4) 1_545 no
H118' C19 2.86(4) 1_545 no
H118' H15 2.57(4) . no
H118" C27 3.02(4) 1_545 no
H2151 H24 1.8040 2_556 no
H2151 C24 2.5129 2_556 no
H2161 H214 2.4738 . no
H2161 C213 3.0642 . no
H2161' C2161 2.6013 3_576 no
H2161' H2171' 2.3070 . no
H2161' H2161' 2.0259 . no
H2161' H2161" 2.3782 . no
H2161" H214 2.2254 . no
H2161" H2161' 2.3782 . no
H2171 C24 2.9203 . no
H2171 C23 2.5721 . no
H2171 C22 2.5146 . no
H2171 C21 2.8658 . no
H14 C117 2.90(2) 2_555 no
H14 H117' 2.48(4) 2_555 no
H14 H117 2.53(3) 2_555 no
H14 C11 2.787(17) 2_555 no
H14 C11 2.666(16) . no
H2171' H17 2.4824 4_465 no
H2171' H2161' 2.3070 . no
H15 H118' 2.57(4) . no
H15 H113 2.53(3) 2_545 no
H2171" C213 3.0145 . no
H2152 C211 2.7210 . no
H2152 C212 2.9260 . no
H2152 C22 2.8155 . no
H2152 C118 2.9533 4_455 no
H2152 H118 2.4032 4_455 no
H2152 H213' 2.2005 . no
H17 H212 2.57(3) 4_555 no
H17 H2171' 2.4824 . no
H17 H118 2.43(4) . no
H17 C2171 2.98(2) 4_565 no
H17 H19 2.45(3) . no
H2162 H213 2.3726 3_566 no
H2162 H2172 2.5229 . no
H2162 C213 2.8980 3_566 no
H2162 H213' 2.5984 3_566 no
H2162' C213 2.6611 . no
H2162' H213' 1.8885 . no
H19 H17 2.45(3) . no
H19 C29 3.04(2) 4_565 no
H2162" C25 2.8635 4_475 no
H2162" C218 2.8788 4_475 no
H2162" H25 2.1794 4_475 no
H2162" H218 2.3313 4_475 no
H2162" H2172' 2.3918 . no
H2172 H2162 2.5229 . no
H2172' H2162" 2.3918 . no
H2172" C22 2.9259 . no
H2172" C23 3.0348 . no
H2172" C24 2.9837 . no
H2172" C212 3.0157 1_565 no
H2172" H212 2.3542 1_565 no
H2172" C21 2.7757 . no
H212' C21 2.84(3) . no
H212' C24 3.08(3) 1_545 no
H212' H212' 2.44(4) 2_556 no
H24 C21 2.92(3) 2_556 no
H24 C2151 2.69(3) 2_556 no
H24 C21 2.75(3) . no
H24 H2151 1.8040 2_556 no
H213' C2162 2.37(5) . no
H213' H2152 2.2005 . no
H213' H118 2.55(5) 4_455 no
H213' H2162 2.5984 3_566 no
H213' H2162' 1.8885 . no
H25 H2162" 2.1794 . no
H25 C2162 2.97(3) 4_575 no
H218' H29 2.59(4) 1_565 no
H218' C210 2.99(4) 1_565 no
H218' C29 2.78(4) 1_565 no
H218" C13 3.09(3) 1_565 no
H218" C18 3.07(3) 1_565 no
H218" H27 2.39(4) . no
H218" H114 2.53(4) 2_565 no
H27 H29 2.48(3) . no
H27 C15 2.95(3) 1_565 no
H27 H218" 2.39(4) . no
H27 H117 2.47(3) 2_565 no
H29 H218' 2.59(4) 1_545 no
H29 H27 2.48(3) . no
H112 C115 3.04(2) . no
H112 H115 2.49(3) . no
H112 H112 2.35(4) 3_665 no
H113 C11 2.96(2) 2_555 no
H113 H15 2.53(3) 2_565 no
H113 H113 2.55(3) 2_555 no
H114 H116" 2.59(3) . no
H114 C12 2.59(2) 2_555 no
H114 C13 2.75(2) 2_555 no
H114 C14 2.967(18) 2_555 no
H114 H218" 2.53(4) 2_545 no
H115 C12 2.70(2) . no
H115 H117" 2.48(3) 3_655 no
H115 H112 2.49(3) . no
H115 C112 2.715(17) . no
H115 C111 2.66(2) . no
H116 H117" 2.45(3) . no
H116 C18 3.00(3) 3_655 no
H117 C14 2.85(2) 2_555 no
H117 H116" 2.60(3) . no
H117 H14 2.53(3) 2_555 no
H117 H27 2.47(3) 2_545 no
H118 H17 2.43(4) . no
H118 H212 2.48(5) 4_555 no
H118 C212 2.94(4) 4_555 no
H118 H2152 2.4032 4_555 no
H118 H213' 2.55(5) 4_555 no
H210 H212 2.39(4) . no
H212 H2172" 2.3542 . no
H212 H210 2.39(4) . no
H212 C2172 2.87(3) 1_545 no
H212 H17 2.57(4) 4_455 no
H212 H118 2.48(5) 4_455 no
H213 C2162 3.03(3) 3_566 no
H213 H2162 2.3726 3_566 no
H214 C23 2.79(2) 2_556 no
H214 C22 2.57(3) 2_556 no
H214 C24 2.98(2) 2_556 no
H214 H2161 2.4738 . no
H214 H2161" 2.2254 . no
H218 H2162" 2.3313 . no
H218 C17 3.08(3) 1_565 no
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_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2162 C2152 C214 C21 -177.8(4) . . . no
C2162 C2152 C214 C213 70.1(4) . . . no
C2172 C2152 C214 C21 -59.7(5) . . . no
C2172 C2152 C214 C213 -171.7(4) . . . no
C214 C21 C22 C23 124.9(3) . . . no
C214 C21 C22 C211 -50.9(3) . . . no
C21 C21 C22 C23 -69.6(4) 2_556 . . no
C21 C21 C22 C211 114.6(3) 2_556 . . no
C22 C21 C214 C2152 -41.6(4) . . . no
C22 C21 C214 C213 63.6(3) . . . no
C21 C21 C214 C2152 152.6(3) 2_556 . . no
C21 C21 C214 C213 -102.2(3) 2_556 . . no
C22 C21 C21 C22 -168.4(2) . 2_556 2_556 no
C22 C21 C21 C214 -4.6(4) . 2_556 2_556 no
C214 C21 C21 C22 -4.6(4) . 2_556 2_556 no
C214 C21 C21 C214 159.2(3) . 2_556 2_556 no
C21 C22 C23 C24 -0.1(5) . . . no
C21 C22 C23 C28 -177.8(3) . . . no
C211 C22 C23 C24 175.5(3) . . . no
C211 C22 C23 C28 -2.2(5) . . . no
C21 C22 C211 C210 177.3(3) . . . no
C23 C22 C211 C210 1.3(5) . . . no
C21 C22 C211 C212 -3.9(4) . . . no
C23 C22 C211 C212 -179.9(3) . . . no
C28 C23 C24 C25 -1.7(5) . . . no
C22 C23 C28 C27 -179.3(3) . . . no
C22 C23 C24 C25 -179.5(3) . . . no
C24 C23 C28 C29 -176.5(3) . . . no
C22 C23 C28 C29 1.4(4) . . . no
C24 C23 C28 C27 2.8(5) . . . no
C23 C24 C25 C26 -0.9(6) . . . no
C24 C25 C26 C218 -177.6(3) . . . no
C24 C25 C26 C27 2.5(5) . . . no
C25 C26 C27 C28 -1.3(5) . . . no
C218 C26 C27 C28 178.7(3) . . . no
C26 C27 C28 C23 -1.3(5) . . . no
C26 C27 C28 C29 178.0(3) . . . no
C23 C28 C29 C210 0.4(5) . . . no
C27 C28 C29 C210 -178.9(3) . . . no
C28 C29 C210 C211 -1.3(5) . . . no
C29 C210 C211 C212 -178.3(3) . . . no
C29 C210 C211 C22 0.5(5) . . . no
C22 C211 C212 C213 42.1(4) . . . no
C11 C11 C114 C115 -145.44(18) 2_555 . . no
C210 C211 C212 C213 -139.1(3) . . . no
C11 C11 C114 C113 92.3(2) 2_555 . . no
C12 C11 C11 C114 12.8(3) . 2_555 2_555 no
C114 C11 C11 C12 12.8(3) . 2_555 2_555 no
C12 C11 C114 C113 -69.1(2) . . . no
C12 C11 C114 C115 53.1(2) . . . no
C114 C11 C12 C13 -133.1(2) . . . no
C114 C11 C12 C111 41.8(2) . . . no
C12 C11 C11 C12 172.01(17) . 2_555 2_555 no
C11 C11 C12 C111 -119.5(2) 2_555 . . no
C114 C11 C11 C114 -146.48(18) . 2_555 2_555 no
C11 C11 C12 C13 65.5(3) 2_555 . . no
C211 C212 C213 C214 -25.1(4) . . . no
C13 C12 C111 C112 171.3(2) . . . no
C11 C12 C13 C18 179.52(19) . . . no
C111 C12 C13 C14 -172.6(2) . . . no
C11 C12 C111 C112 -3.9(3) . . . no
C11 C12 C13 C14 2.3(3) . . . no
C11 C12 C111 C110 179.74(19) . . . no
C111 C12 C13 C18 4.7(3) . . . no
C13 C12 C111 C110 -5.1(3) . . . no
C12 C13 C14 C15 179.6(2) . . . no
C212 C213 C214 C21 -24.8(4) . . . no
C14 C13 C18 C19 176.3(2) . . . no
C12 C13 C18 C19 -1.1(3) . . . no
C18 C13 C14 C15 2.2(3) . . . no
C12 C13 C18 C17 -179.9(2) . . . no
C212 C213 C214 C2152 99.5(3) . . . no
C14 C13 C18 C17 -2.5(3) . . . no
C13 C14 C15 C16 0.3(4) . . . no
C14 C15 C16 C118 176.9(2) . . . no
C14 C15 C16 C17 -2.6(4) . . . no
C15 C16 C17 C18 2.4(4) . . . no
C118 C16 C17 C18 -177.2(2) . . . no
C16 C17 C18 C19 -178.5(2) . . . no
C16 C17 C18 C13 0.2(4) . . . no
C17 C18 C19 C110 176.8(2) . . . no
C13 C18 C19 C110 -1.9(3) . . . no
C18 C19 C110 C111 1.5(4) . . . no
H110 C110 C111 C12 -178.0(16) . . . no
H110 C110 C111 C112 5.5(16) . . . no
C110 C111 C112 H112' -61.5(15) . . . no
C110 C111 C112 H112 54.1(13) . . . no
C12 C111 C112 H112' 122.1(15) . . . no
C12 C111 C112 H112 -122.3(13) . . . no
H112 C112 C113 H113' -34.1(19) . . . no
C111 C112 C113 H113' -152.5(13) . . . no
C111 C112 C113 H113 91.4(13) . . . no
H112' C112 C113 C114 -153.3(14) . . . no
H112' C112 C113 H113' 83(2) . . . no
H112' C112 C113 H113 -32.8(19) . . . no
H112 C112 C113 C114 89.3(13) . . . no
H112 C112 C113 H113 -150.2(18) . . . no
H113 C113 C114 H114 57.1(17) . . . no
H113' C113 C114 C11 -174.8(14) . . . no
H113 C113 C114 C115 176.4(11) . . . no
C112 C113 C114 H114 177.9(13) . . . no
H113 C113 C114 C11 -58.8(11) . . . no
H113' C113 C114 C115 60.4(14) . . . no
H113' C113 C114 H114 -58.9(19) . . . no
C11 C114 C115 H115 -60.4(11) . . . no
H114 C114 C115 C117 -66.5(10) . . . no
C113 C114 C115 H115 56.2(11) . . . no
H114 C114 C115 C116 57.0(11) . . . no
H114 C114 C115 H115 175.2(15) . . . no
C114 C115 C116 H116 178.8(15) . . . no
C114 C115 C116 H116' 60.6(16) . . . no
C114 C115 C116 H116" -62.4(15) . . . no
C114 C115 C117 H117' -57.6(17) . . . no
C114 C115 C117 H117" -178.9(13) . . . no
C114 C115 C117 H117 63.9(14) . . . no
C116 C115 C117 H117' 177.6(16) . . . no
C116 C115 C117 H117" 56.3(13) . . . no
C116 C115 C117 H117 -60.9(14) . . . no
H115 C115 C117 H117' 62(2) . . . no
H115 C115 C117 H117" -59.3(18) . . . no
H115 C115 C117 H117 -176.5(19) . . . no
C117 C115 C116 H116' -174.4(16) . . . no
C117 C115 C116 H116" 62.6(15) . . . no
C117 C115 C116 H116 -56.2(15) . . . no
H115 C115 C116 H116' -58.9(19) . . . no
H115 C115 C116 H116" 178.1(18) . . . no
H115 C115 C116 H116 59.3(18) . . . no
