#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/48/2104817.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_2104817
loop_
_publ_author_name
'Frey, Joseph'
'Khan, Saeed I.'
'Knobler, Carolyn B.'
'Lightner, David A.'
'Maverick, Emily F.'
'Phillips, Daniel J.'
'Rappoport, Zvi'
'Trueblood, Kenneth N.'
_publ_section_title
;
 Thermal motion of tert-butyl groups III. tert-Butyl
 substituents in aromatic hydrocarbons, the view from the bottom of the
 well
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              622
_journal_page_last               638
_journal_paper_doi               10.1107/S0108768110040024
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C42 H50'
_chemical_formula_sum            'C42 H50'
_chemical_formula_weight         554.82
_chemical_name_systematic
;
 Trans-1-(3, 5-di-t-butylphenyl)-2-(3, 4-benzo-5,
 7-di-t-butylphenanthrenyl)-ethylene
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.3490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7954(7)
_cell_length_b                   28.071(2)
_cell_length_c                   12.5190(9)
_cell_measurement_reflns_used    4545
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.18
_cell_volume                     3421.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.1039
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22479
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         8320
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1645
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0629P)²+2.2848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1862
_reflns_number_gt                4267
_reflns_number_total             8320
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bk5096.cif
_cod_data_source_block           VI
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2104817
_cod_database_fobs_code          2104817
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 1.0421(6) 0.2626(2) 0.3036(4) 0.0342(14) Uani d . 1 B .
C C2 1.1824(6) 0.2535(2) 0.3034(5) 0.0376(14) Uani d . 1 . .
H H2 1.2242 0.2606 0.2403 0.045 Uiso calc R 1 . .
C C3 1.2631(6) 0.2346(2) 0.3905(5) 0.0395(15) Uani d . 1 A .
C C4 1.2004(7) 0.2241(2) 0.4818(5) 0.0463(17) Uani d . 1 . .
H H4 1.2537 0.2103 0.5420 0.056 Uiso calc R 1 . .
C C5 1.0052(7) 0.2230(2) 0.5893(5) 0.0491(17) Uani d . 1 . .
H H5 1.0622 0.2040 0.6388 0.059 Uiso calc R 1 . .
C C6 0.8895(6) 0.2360(2) 0.6214(5) 0.0363(14) Uani d . 1 . .
H H6 0.8317 0.2547 0.5719 0.044 Uiso calc R 1 . .
C C7 0.9090(7) 0.1979(2) 0.8033(5) 0.0457(16) Uani d . 1 . .
H H7 0.9996 0.1879 0.7939 0.055 Uiso calc R 1 . .
C C8 0.8524(6) 0.1848(2) 0.8936(5) 0.0391(15) Uani d . 1 . .
H H8 0.9032 0.1651 0.9453 0.047 Uiso calc R 1 . .
C C9 0.6508(6) 0.1817(2) 0.9980(4) 0.0350(14) Uani d . 1 . .
H H9 0.6993 0.1616 1.0503 0.042 Uiso calc R 1 . .
C C10 0.5179(6) 0.1926(2) 1.0050(5) 0.0346(14) Uani d . 1 . .
H H10 0.4712 0.1776 1.0584 0.042 Uiso calc R 1 . .
C C11 0.3014(6) 0.2334(2) 0.9359(5) 0.0478(17) Uani d . 1 . .
H H11 0.2551 0.2186 0.9899 0.057 Uiso calc R 1 . .
C C12 0.2316(6) 0.2607(2) 0.8614(5) 0.0469(17) Uani d . 1 . .
H H12 0.1341 0.2610 0.8561 0.056 Uiso calc R 1 . .
C C13 0.2231(6) 0.3182(2) 0.7128(5) 0.0400(15) Uani d . 1 . .
H H13 0.1257 0.3158 0.7053 0.048 Uiso calc R 1 . .
C C14 0.2830(5) 0.3490(2) 0.6492(4) 0.0342(14) Uani d . 1 . .
C C15 0.4268(5) 0.35509(18) 0.6727(4) 0.0261(12) Uani d . 1 . .
H H15 0.4703 0.3780 0.6319 0.031 Uiso calc R 1 . .
C C16 0.5081(5) 0.33017(17) 0.7504(4) 0.0236(11) Uani d . 1 . .
C C17 0.4468(5) 0.29018(18) 0.7984(4) 0.0258(12) Uani d . 1 . .
C C18 0.3000(5) 0.2896(2) 0.7896(4) 0.0304(13) Uani d . 1 . .
C C19 0.5156(5) 0.25124(18) 0.8588(4) 0.0233(12) Uani d . 1 . .
C C20 0.4458(6) 0.2262(2) 0.9344(4) 0.0335(13) Uani d . 1 . .
C C21 0.6488(5) 0.23287(18) 0.8385(4) 0.0243(11) Uani d . 1 . .
C C22 0.7179(5) 0.20040(18) 0.9117(4) 0.0285(12) Uani d . 1 . .
C C23 0.7078(5) 0.24270(17) 0.7434(4) 0.0247(12) Uani d . 1 . .
H H23 0.6578 0.2618 0.6899 0.030 Uiso calc R 1 . .
C C24 0.8356(6) 0.2258(2) 0.7243(5) 0.0337(13) Uani d . 1 . .
C C25 0.9836(6) 0.2522(2) 0.3964(5) 0.0376(15) Uani d . 1 . .
H H25 0.8884 0.2581 0.3985 0.045 Uiso calc R 1 . .
C C26 1.0613(7) 0.2332(2) 0.4879(5) 0.0422(16) Uani d . 1 . .
C C27 0.2052(6) 0.3811(3) 0.5641(5) 0.0472(18) Uani d . 1 . .
C C28 0.0488(6) 0.3709(3) 0.5562(6) 0.068(2) Uani d . 1 . .
H H28A 0.0150 0.3783 0.6251 0.102 Uiso calc R 1 . .
H H28B 0.0320 0.3372 0.5390 0.102 Uiso calc R 1 . .
H H28C 0.0007 0.3908 0.4996 0.102 Uiso calc R 1 . .
C C29 0.2539(7) 0.3702(3) 0.4536(5) 0.061(2) Uani d . 1 . .
H H29A 0.2076 0.3917 0.3994 0.092 Uiso calc R 1 . .
H H29B 0.2315 0.3371 0.4337 0.092 Uiso calc R 1 . .
H H29C 0.3534 0.3749 0.4575 0.092 Uiso calc R 1 . .
C C30 0.2316(7) 0.4333(3) 0.5915(6) 0.064(2) Uani d . 1 . .
H H30A 0.2070 0.4397 0.6639 0.096 Uiso calc R 1 . .
H H30B 0.1757 0.4533 0.5395 0.096 Uiso calc R 1 . .
H H30C 0.3290 0.4405 0.5888 0.096 Uiso calc R 1 . .
C C31 0.6446(5) 0.35622(19) 0.7938(4) 0.0280(12) Uani d . 1 . .
C C32 0.7426(6) 0.3622(2) 0.7058(4) 0.0357(14) Uani d . 1 . .
H H32A 0.7802 0.3311 0.6889 0.054 Uiso calc R 1 . .
H H32B 0.8179 0.3837 0.7319 0.054 Uiso calc R 1 . .
H H32C 0.6918 0.3757 0.6409 0.054 Uiso calc R 1 . .
C C33 0.7264(6) 0.3347(2) 0.8944(4) 0.0356(14) Uani d . 1 . .
H H33A 0.7737 0.3058 0.8743 0.053 Uiso calc R 1 . .
H H33B 0.6634 0.3267 0.9472 0.053 Uiso calc R 1 . .
H H33C 0.7942 0.3579 0.9255 0.053 Uiso calc R 1 . .
C C34 0.6015(6) 0.4063(2) 0.8278(5) 0.0403(15) Uani d . 1 . .
H H34A 0.6830 0.4241 0.8578 0.060 Uiso calc R 1 . .
H H34B 0.5373 0.4034 0.8822 0.060 Uiso calc R 1 . .
H H34C 0.5567 0.4233 0.7650 0.060 Uiso calc R 1 . .
C C35 1.4185(6) 0.2263(2) 0.3869(5) 0.058(2) Uani d D 1 . .
C C36A 1.4884(14) 0.1948(4) 0.4758(8) 0.077(4) Uiso d PD 0.61 A 1
H H36A 1.4517 0.1623 0.4677 0.115 Uiso calc PR 0.61 A 1
H H36B 1.4709 0.2075 0.5459 0.115 Uiso calc PR 0.61 A 1
H H36C 1.5876 0.1942 0.4711 0.115 Uiso calc PR 0.61 A 1
C C37A 1.4543(11) 0.2130(4) 0.2766(6) 0.047(3) Uiso d PD 0.61 A 1
H H37A 1.5523 0.2051 0.2807 0.070 Uiso calc PR 0.61 A 1
H H37B 1.4342 0.2398 0.2274 0.070 Uiso calc PR 0.61 A 1
H H37C 1.3998 0.1853 0.2502 0.070 Uiso calc PR 0.61 A 1
C C38A 1.4941(11) 0.2779(3) 0.4112(8) 0.056(3) Uiso d PD 0.61 A 1
H H38A 1.4692 0.2907 0.4792 0.085 Uiso calc PR 0.61 A 1
H H38B 1.4644 0.3001 0.3528 0.085 Uiso calc PR 0.61 A 1
H H38C 1.5939 0.2737 0.4159 0.085 Uiso calc PR 0.61 A 1
C C36B 1.422(2) 0.1699(3) 0.3776(13) 0.072(6) Uiso d PD 0.39 A 2
H H36D 1.3769 0.1558 0.4358 0.109 Uiso calc PR 0.39 A 2
H H36E 1.5181 0.1592 0.3830 0.109 Uiso calc PR 0.39 A 2
H H36F 1.3746 0.1601 0.3082 0.109 Uiso calc PR 0.39 A 2
C C37B 1.466(2) 0.2469(7) 0.2846(10) 0.099(8) Uiso d PD 0.39 A 2
H H37D 1.5619 0.2377 0.2800 0.148 Uiso calc PR 0.39 A 2
H H37E 1.4595 0.2818 0.2862 0.148 Uiso calc PR 0.39 A 2
H H37F 1.4082 0.2346 0.2219 0.148 Uiso calc PR 0.39 A 2
C C38B 1.4975(15) 0.2416(5) 0.4877(8) 0.042(4) Uiso d PD 0.39 A 2
H H38D 1.4789 0.2753 0.5006 0.063 Uiso calc PR 0.39 A 2
H H38E 1.5958 0.2373 0.4823 0.063 Uiso calc PR 0.39 A 2
H H38F 1.4707 0.2225 0.5474 0.063 Uiso calc PR 0.39 A 2
C C39 0.9592(5) 0.28517(18) 0.2048(4) 0.0371(14) Uani d D 1 . .
C C40A 0.8155(11) 0.2630(5) 0.1829(13) 0.052(5) Uiso d PD 0.39 B 1
H H40A 0.7686 0.2650 0.2479 0.078 Uiso calc PR 0.39 B 1
H H40B 0.8240 0.2295 0.1623 0.078 Uiso calc PR 0.39 B 1
H H40C 0.7623 0.2803 0.1244 0.078 Uiso calc PR 0.39 B 1
C C41A 0.9406(16) 0.3393(3) 0.2318(13) 0.054(5) Uiso d PD 0.39 B 1
H H41A 0.8906 0.3422 0.2950 0.081 Uiso calc PR 0.39 B 1
H H41B 0.8887 0.3552 0.1704 0.081 Uiso calc PR 0.39 B 1
H H41C 1.0310 0.3543 0.2466 0.081 Uiso calc PR 0.39 B 1
C C42A 1.0337(16) 0.2826(6) 0.1033(11) 0.064(5) Uiso d PD 0.39 B 1
H H42A 0.9775 0.2981 0.0435 0.096 Uiso calc PR 0.39 B 1
H H42B 1.0486 0.2492 0.0852 0.096 Uiso calc PR 0.39 B 1
H H42C 1.1224 0.2989 0.1164 0.096 Uiso calc PR 0.39 B 1
C C40B 0.8032(7) 0.2824(4) 0.2136(9) 0.047(3) Uiso d PD 0.61 B 2
H H40D 0.7778 0.2495 0.2279 0.071 Uiso calc PR 0.61 B 2
H H40E 0.7525 0.2931 0.1460 0.071 Uiso calc PR 0.61 B 2
H H40F 0.7804 0.3029 0.2724 0.071 Uiso calc PR 0.61 B 2
C C41B 1.0025(11) 0.3368(3) 0.1947(9) 0.052(3) Uiso d PD 0.61 B 2
H H41D 0.9414 0.3525 0.1381 0.079 Uiso calc PR 0.61 B 2
H H41E 1.0972 0.3381 0.1764 0.079 Uiso calc PR 0.61 B 2
H H41F 0.9971 0.3532 0.2632 0.079 Uiso calc PR 0.61 B 2
C C42B 0.9857(10) 0.2574(3) 0.1014(7) 0.045(3) Uiso d PD 0.61 B 2
H H42D 0.9579 0.2241 0.1081 0.067 Uiso calc PR 0.61 B 2
H H42E 1.0837 0.2588 0.0922 0.067 Uiso calc PR 0.61 B 2
H H42F 0.9323 0.2718 0.0389 0.067 Uiso calc PR 0.61 B 2
C C1C -0.3043(6) 0.5476(2) 0.4364(5) 0.0350(14) Uani d . 1 D .
C C2C -0.4457(6) 0.5520(2) 0.4346(4) 0.0319(13) Uani d . 1 . .
H H2C -0.4864 0.5440 0.4978 0.038 Uiso calc R 1 . .
C C3C -0.5309(6) 0.5675(2) 0.3449(4) 0.0323(13) Uani d . 1 C .
C C4C -0.4696(6) 0.5798(2) 0.2545(5) 0.0338(13) Uani d . 1 . .
H H4C -0.5250 0.5918 0.1933 0.041 Uiso calc R 1 . .
C C5C -0.2725(6) 0.5875(2) 0.1503(5) 0.0417(16) Uani d . 1 . .
H H5C -0.3293 0.6069 0.1016 0.050 Uiso calc R 1 . .
C C6C -0.1526(6) 0.5750(2) 0.1195(5) 0.0349(14) Uani d . 1 . .
H H6C -0.0954 0.5563 0.1694 0.042 Uiso calc R 1 . .
C C7C -0.1656(6) 0.6181(2) -0.0595(5) 0.0345(14) Uani d . 1 . .
H H7C -0.2542 0.6299 -0.0496 0.041 Uiso calc R 1 . .
C C8C -0.1047(6) 0.6312(2) -0.1474(5) 0.0385(15) Uani d . 1 . .
H H8C -0.1503 0.6532 -0.1967 0.046 Uiso calc R 1 . .
C C9C 0.0923(6) 0.6306(2) -0.2543(5) 0.0352(14) Uani d . 1 . .
H H9C 0.0461 0.6517 -0.3055 0.042 Uiso calc R 1 . .
C C10C 0.2231(7) 0.6171(2) -0.2636(5) 0.0406(16) Uani d . 1 . .
H H10C 0.2702 0.6309 -0.3184 0.049 Uiso calc R 1 . .
C C11C 0.4347(7) 0.5750(2) -0.1942(5) 0.0441(16) Uani d . 1 . .
H H11C 0.4812 0.5890 -0.2490 0.053 Uiso calc R 1 . .
C C12C 0.5052(6) 0.5481(2) -0.1186(5) 0.0412(16) Uani d . 1 . .
H H12C 0.6028 0.5481 -0.1119 0.049 Uiso calc R 1 . .
C C13C 0.5119(6) 0.4893(2) 0.0275(5) 0.0337(14) Uani d . 1 . .
H H13C 0.6093 0.4910 0.0349 0.040 Uiso calc R 1 . .
C C14C 0.4476(6) 0.45760(19) 0.0901(5) 0.0308(13) Uani d . 1 . .
C C15C 0.30484(18) 0.45260(6) 0.06430(14) 0.0277(12) Uani d . 1 . .
H H15C 0.2598 0.4293 0.1030 0.033 Uiso calc R 1 . .
C C16C 0.22451(18) 0.47858(6) -0.01245(14) 0.0265(12) Uani d R 1 . .
C C17C 0.28846(18) 0.51862(6) -0.05878(14) 0.0241(11) Uani d R 1 . .
C C18C 0.43459(18) 0.51912(6) -0.04746(14) 0.0301(13) Uani d R 1 . .
C C19C 0.22049(18) 0.55851(6) -0.11848(14) 0.0287(13) Uani d R 1 . .
C C20C 0.29171(18) 0.58272(6) -0.19352(14) 0.0322(13) Uani d R 1 . .
C C21C 0.09129(18) 0.57821(6) -0.09598(14) 0.0251(12) Uani d R 1 . .
C C22C 0.02414(18) 0.61309(6) -0.16735(14) 0.0317(13) Uani d R 1 . .
C C23C 0.02835(18) 0.56741(6) -0.00204(14) 0.0257(12) Uani d R 1 . .
H H23C 0.0741 0.5462 0.0492 0.031 Uiso calc R 1 . .
C C24C -0.0961(5) 0.5863(2) 0.0182(4) 0.0297(12) Uani d . 1 . .
C C25C -0.2474(6) 0.5596(2) 0.3427(5) 0.0405(16) Uani d . 1 . .
H H25C -0.1508 0.5571 0.3415 0.049 Uiso calc R 1 . .
C C26C -0.3283(6) 0.5751(2) 0.2509(4) 0.0358(14) Uani d . 1 . .
C C27C 0.5255(6) 0.4252(2) 0.1740(5) 0.0404(15) Uani d . 1 . .
C C28C 0.4782(7) 0.4349(3) 0.2837(5) 0.0521(18) Uani d . 1 . .
H H28D 0.5261 0.4134 0.3369 0.078 Uiso calc R 1 . .
H H28E 0.3789 0.4295 0.2803 0.078 Uiso calc R 1 . .
H H28F 0.4990 0.4680 0.3045 0.078 Uiso calc R 1 . .
C C29C 0.4948(8) 0.3729(2) 0.1442(7) 0.065(2) Uani d . 1 . .
H H29D 0.5159 0.3670 0.0706 0.098 Uiso calc R 1 . .
H H29E 0.3974 0.3662 0.1490 0.098 Uiso calc R 1 . .
H H29F 0.5514 0.3521 0.1939 0.098 Uiso calc R 1 . .
C C30C 0.6802(7) 0.4331(3) 0.1817(8) 0.081(3) Uani d . 1 . .
H H30D 0.7149 0.4216 0.1158 0.121 Uiso calc R 1 . .
H H30E 0.7252 0.4156 0.2436 0.121 Uiso calc R 1 . .
H H30F 0.7002 0.4672 0.1906 0.121 Uiso calc R 1 . .
C C31C 0.0875(6) 0.4543(2) -0.0558(5) 0.0328(13) Uani d . 1 . .
C C32C -0.0116(6) 0.4496(2) 0.0297(5) 0.0380(15) Uani d . 1 . .
H H32D 0.0354 0.4341 0.0936 0.057 Uiso calc R 1 . .
H H32E -0.0909 0.4304 0.0013 0.057 Uiso calc R 1 . .
H H32F -0.0428 0.4813 0.0490 0.057 Uiso calc R 1 . .
C C33C 0.0108(6) 0.4761(2) -0.1577(5) 0.0426(16) Uani d . 1 . .
H H33D -0.0386 0.5047 -0.1386 0.064 Uiso calc R 1 . .
H H33E -0.0548 0.4528 -0.1917 0.064 Uiso calc R 1 . .
H H33F 0.0769 0.4847 -0.2078 0.064 Uiso calc R 1 . .
C C34C 0.1282(7) 0.4036(2) -0.0908(5) 0.0428(16) Uani d . 1 . .
H H34D 0.1936 0.4061 -0.1444 0.064 Uiso calc R 1 . .
H H34E 0.0459 0.3866 -0.1220 0.064 Uiso calc R 1 . .
H H34F 0.1707 0.3860 -0.0280 0.064 Uiso calc R 1 . .
C C35C -0.6881(5) 0.57089(18) 0.3494(4) 0.0346(13) Uani d D 1 . .
C C36D -0.7623(10) 0.5664(3) 0.2387(5) 0.054(3) Uiso d PD 0.69 C 1
H H36G -0.8616 0.5661 0.2431 0.080 Uiso calc PR 0.69 C 1
H H36H -0.7350 0.5367 0.2058 0.080 Uiso calc PR 0.69 C 1
H H36I -0.7389 0.5935 0.1949 0.080 Uiso calc PR 0.69 C 1
C C37D -0.7169(9) 0.6191(2) 0.4018(6) 0.040(2) Uiso d PD 0.69 C 1
H H37G -0.6688 0.6203 0.4746 0.060 Uiso calc PR 0.69 C 1
H H37H -0.8159 0.6225 0.4051 0.060 Uiso calc PR 0.69 C 1
H H37I -0.6844 0.6451 0.3588 0.060 Uiso calc PR 0.69 C 1
C C38D -0.7356(10) 0.5312(3) 0.4240(7) 0.057(3) Uiso d PD 0.69 C 1
H H38G -0.7015 0.5383 0.4989 0.086 Uiso calc PR 0.69 C 1
H H38H -0.6990 0.5004 0.4037 0.086 Uiso calc PR 0.69 C 1
H H38I -0.8362 0.5298 0.4165 0.086 Uiso calc PR 0.69 C 1
C C36E -0.7512(18) 0.6026(5) 0.2520(10) 0.041(5) Uiso d PD 0.31 C 2
H H36J -0.8517 0.6015 0.2473 0.062 Uiso calc PR 0.31 C 2
H H36K -0.7210 0.5904 0.1851 0.062 Uiso calc PR 0.31 C 2
H H36L -0.7200 0.6356 0.2632 0.062 Uiso calc PR 0.31 C 2
C C37E -0.727(2) 0.5928(6) 0.4531(10) 0.067(7) Uiso d PD 0.31 C 2
H H37J -0.7066 0.5702 0.5124 0.100 Uiso calc PR 0.31 C 2
H H37K -0.8259 0.6000 0.4449 0.100 Uiso calc PR 0.31 C 2
H H37L -0.6751 0.6222 0.4686 0.100 Uiso calc PR 0.31 C 2
C C38E -0.7597(18) 0.5214(4) 0.3312(13) 0.038(4) Uiso d PD 0.31 C 2
H H38J -0.7098 0.4976 0.3777 0.057 Uiso calc PR 0.31 C 2
H H38K -0.7598 0.5120 0.2559 0.057 Uiso calc PR 0.31 C 2
H H38L -0.8546 0.5236 0.3488 0.057 Uiso calc PR 0.31 C 2
C C39C -0.2144(5) 0.5289(2) 0.5370(4) 0.0468(17) Uani d D 1 . .
C C40D -0.2981(12) 0.5177(5) 0.6280(9) 0.057(4) Uiso d PD 0.49 D 1
H H40G -0.3692 0.4943 0.6038 0.086 Uiso calc PR 0.49 D 1
H H40H -0.3416 0.5469 0.6505 0.086 Uiso calc PR 0.49 D 1
H H40I -0.2380 0.5046 0.6887 0.086 Uiso calc PR 0.49 D 1
C C41D -0.0978(11) 0.5631(4) 0.5634(10) 0.054(4) Uiso d PD 0.49 D 1
H H41G -0.0468 0.5666 0.5008 0.081 Uiso calc PR 0.49 D 1
H H41H -0.0363 0.5508 0.6242 0.081 Uiso calc PR 0.49 D 1
H H41I -0.1342 0.5941 0.5823 0.081 Uiso calc PR 0.49 D 1
C C42D -0.1518(13) 0.4798(3) 0.5006(10) 0.055(4) Uiso d PD 0.49 D 1
H H42G -0.2266 0.4581 0.4748 0.082 Uiso calc PR 0.49 D 1
H H42H -0.0959 0.4653 0.5619 0.082 Uiso calc PR 0.49 D 1
H H42I -0.0943 0.4858 0.4427 0.082 Uiso calc PR 0.49 D 1
C C40E -0.2478(11) 0.5612(4) 0.6366(8) 0.047(3) Uiso d PD 0.51 D 4
H H40J -0.3451 0.5579 0.6469 0.071 Uiso calc PR 0.51 D 4
H H40K -0.2277 0.5947 0.6219 0.071 Uiso calc PR 0.51 D 4
H H40L -0.1910 0.5509 0.7018 0.071 Uiso calc PR 0.51 D 4
C C41E -0.0605(8) 0.5342(4) 0.5328(10) 0.049(3) Uiso d PD 0.51 D 4
H H41J -0.0389 0.5677 0.5198 0.073 Uiso calc PR 0.51 D 4
H H41K -0.0321 0.5145 0.4746 0.073 Uiso calc PR 0.51 D 4
H H41L -0.0113 0.5240 0.6014 0.073 Uiso calc PR 0.51 D 4
C C42E -0.2544(13) 0.4783(3) 0.5640(11) 0.057(4) Uiso d PD 0.51 D 4
H H42J -0.3484 0.4782 0.5839 0.085 Uiso calc PR 0.51 D 4
H H42K -0.1912 0.4664 0.6242 0.085 Uiso calc PR 0.51 D 4
H H42L -0.2494 0.4578 0.5011 0.085 Uiso calc PR 0.51 D 4
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 0.0000 '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'
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
C25 C1 C2 . . 117.5(5) ?
C25 C1 C39 . . 122.1(5) ?
C2 C1 C39 . . 120.4(5) ?
C3 C2 C1 . . 123.1(5) ?
C3 C2 H2 . . 118.4 ?
C1 C2 H2 . . 118.4 ?
C2 C3 C4 . . 117.7(6) ?
C2 C3 C35 . . 121.0(5) ?
C4 C3 C35 . . 121.3(5) ?
C3 C4 C26 . . 121.9(5) ?
C3 C4 H4 . . 119.0 ?
C26 C4 H4 . . 119.0 ?
C6 C5 C26 . . 129.6(6) ?
C6 C5 H5 . . 115.2 ?
C26 C5 H5 . . 115.2 ?
C5 C6 C24 . . 128.8(6) ?
C5 C6 H6 . . 115.6 ?
C24 C6 H6 . . 115.6 ?
C8 C7 C24 . . 120.9(6) ?
C8 C7 H7 . . 119.6 ?
C24 C7 H7 . . 119.6 ?
C7 C8 C22 . . 121.1(5) ?
C7 C8 H8 . . 119.5 ?
C22 C8 H8 . . 119.5 ?
C10 C9 C22 . . 119.6(5) ?
C10 C9 H9 . . 120.2 ?
C22 C9 H9 . . 120.2 ?
C9 C10 C20 . . 121.7(5) ?
C9 C10 H10 . . 119.1 ?
C20 C10 H10 . . 119.1 ?
C12 C11 C20 . . 120.1(5) ?
C12 C11 H11 . . 119.9 ?
C20 C11 H11 . . 119.9 ?
C11 C12 C18 . . 121.6(5) ?
C11 C12 H12 . . 119.2 ?
C18 C12 H12 . . 119.2 ?
C14 C13 C18 . . 122.2(5) ?
C14 C13 H13 . . 118.9 ?
C18 C13 H13 . . 118.9 ?
C13 C14 C15 . . 116.2(5) ?
C13 C14 C27 . . 124.8(5) ?
C15 C14 C27 . . 118.7(5) ?
C16 C15 C14 . . 124.7(5) ?
C16 C15 H15 . . 117.7 ?
C14 C15 H15 . . 117.7 ?
C15 C16 C17 . . 117.1(5) ?
C15 C16 C31 . . 114.3(4) ?
C17 C16 C31 . . 126.9(4) ?
C18 C17 C16 . . 116.2(4) ?
C18 C17 C19 . . 115.8(4) ?
C16 C17 C19 . . 127.9(5) ?
C13 C18 C12 . . 120.0(5) ?
C13 C18 C17 . . 120.3(5) ?
C12 C18 C17 . . 119.7(5) ?
C20 C19 C17 . . 119.4(5) ?
C20 C19 C21 . . 116.9(5) ?
C17 C19 C21 . . 123.4(4) ?
C19 C20 C10 . . 120.0(5) ?
C19 C20 C11 . . 119.4(5) ?
C10 C20 C11 . . 120.5(5) ?
C23 C21 C22 . . 117.6(5) ?
C23 C21 C19 . . 122.7(4) ?
C22 C21 C19 . . 119.4(4) ?
C21 C22 C9 . . 120.1(5) ?
C21 C22 C8 . . 118.6(5) ?
C9 C22 C8 . . 121.2(5) ?
C24 C23 C21 . . 122.9(5) ?
C24 C23 H23 . . 118.6 ?
C21 C23 H23 . . 118.6 ?
C23 C24 C7 . . 118.4(5) ?
C23 C24 C6 . . 120.2(5) ?
C7 C24 C6 . . 121.4(5) ?
C1 C25 C26 . . 121.8(6) ?
C1 C25 H25 . . 119.1 ?
C26 C25 H25 . . 119.1 ?
C4 C26 C25 . . 117.9(5) ?
C4 C26 C5 . . 118.1(6) ?
C25 C26 C5 . . 123.9(6) ?
C30 C27 C14 . . 110.5(6) ?
C30 C27 C29 . . 109.4(6) ?
C14 C27 C29 . . 109.1(5) ?
C30 C27 C28 . . 109.5(6) ?
C14 C27 C28 . . 110.3(5) ?
C29 C27 C28 . . 107.9(6) ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C27 C29 H29A . . 109.5 ?
C27 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C27 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C27 C30 H30A . . 109.5 ?
C27 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C27 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C33 C31 C34 . . 105.4(4) ?
C33 C31 C32 . . 108.5(5) ?
C34 C31 C32 . . 107.9(5) ?
C33 C31 C16 . . 116.6(4) ?
C34 C31 C16 . . 105.8(4) ?
C32 C31 C16 . . 112.2(4) ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C31 C33 H33A . . 109.5 ?
C31 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C31 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C31 C34 H34A . . 109.5 ?
C31 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C31 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C38B C35 C37B . . 115.3 ?
C37A C35 C36A . . 113.1 ?
C38B C35 C3 . . 111.0 ?
C37A C35 C3 . . 113.2 ?
C37B C35 C3 . . 111.3 ?
C36A C35 C3 . . 115.5 ?
C38B C35 C36B . . 109.9 ?
C37B C35 C36B . . 107.7 ?
C3 C35 C36B . . 100.6 ?
C37A C35 C38A . . 104.1 ?
C36A C35 C38A . . 102.7 ?
C3 C35 C38A . . 106.8 ?
C35 C36A H36A . . 109.5 ?
C35 C36A H36B . . 109.5 ?
C35 C36A H36C . . 109.5 ?
C35 C37A H37A . . 109.5 ?
C35 C37A H37B . . 109.5 ?
C35 C37A H37C . . 109.5 ?
C35 C38A H38A . . 109.5 ?
C35 C38A H38B . . 109.5 ?
C35 C38A H38C . . 109.5 ?
C35 C36B H36D . . 109.5 ?
C35 C36B H36E . . 109.5 ?
H36D C36B H36E . . 109.5 ?
C35 C36B H36F . . 109.5 ?
H36D C36B H36F . . 109.5 ?
H36E C36B H36F . . 109.5 ?
C35 C37B H37D . . 109.5 ?
C35 C37B H37E . . 109.5 ?
H37D C37B H37E . . 109.5 ?
C35 C37B H37F . . 109.5 ?
H37D C37B H37F . . 109.5 ?
H37E C37B H37F . . 109.5 ?
C35 C38B H38D . . 109.5 ?
C35 C38B H38E . . 109.5 ?
H38D C38B H38E . . 109.5 ?
C35 C38B H38F . . 109.5 ?
H38D C38B H38F . . 109.5 ?
H38E C38B H38F . . 109.5 ?
C42A C39 C40A . . 110.1 ?
C41B C39 C1 . . 109.4 ?
C42A C39 C1 . . 112.9 ?
C40A C39 C1 . . 111.6 ?
C41B C39 C40B . . 109.9 ?
C1 C39 C40B . . 111.1 ?
C41B C39 C42B . . 109.6 ?
C1 C39 C42B . . 109.9 ?
C40B C39 C42B . . 106.9 ?
C42A C39 C41A . . 107.5 ?
C40A C39 C41A . . 107.8 ?
C1 C39 C41A . . 106.8 ?
C39 C40A H40A . . 109.5 ?
C39 C40A H40B . . 109.5 ?
C39 C40A H40C . . 109.5 ?
C39 C41A H41A . . 109.5 ?
C39 C41A H41B . . 109.5 ?
C39 C41A H41C . . 109.5 ?
C39 C42A H42A . . 109.5 ?
C39 C42A H42B . . 109.5 ?
C39 C42A H42C . . 109.5 ?
C39 C40B H40D . . 109.5 ?
C39 C40B H40E . . 109.5 ?
H40D C40B H40E . . 109.5 ?
C39 C40B H40F . . 109.5 ?
H40D C40B H40F . . 109.5 ?
H40E C40B H40F . . 109.5 ?
C39 C41B H41D . . 109.5 ?
C39 C41B H41E . . 109.5 ?
H41D C41B H41E . . 109.5 ?
C39 C41B H41F . . 109.5 ?
H41D C41B H41F . . 109.5 ?
H41E C41B H41F . . 109.5 ?
C39 C42B H42D . . 109.5 ?
C39 C42B H42E . . 109.5 ?
H42D C42B H42E . . 109.5 ?
C39 C42B H42F . . 109.5 ?
H42D C42B H42F . . 109.5 ?
H42E C42B H42F . . 109.5 ?
C2C C1C C25C . . 117.1(5) ?
C2C C1C C39C . . 121.4(5) ?
C25C C1C C39C . . 121.5(5) ?
C1C C2C C3C . . 123.2(5) ?
C1C C2C H2C . . 118.4 ?
C3C C2C H2C . . 118.4 ?
C4C C3C C2C . . 117.6(5) ?
C4C C3C C35C . . 122.5(5) ?
C2C C3C C35C . . 119.9(5) ?
C3C C4C C26C . . 121.7(5) ?
C3C C4C H4C . . 119.2 ?
C26C C4C H4C . . 119.2 ?
C6C C5C C26C . . 127.8(6) ?
C6C C5C H5C . . 116.1 ?
C26C C5C H5C . . 116.1 ?
C5C C6C C24C . . 128.6(5) ?
C5C C6C H6C . . 115.7 ?
C24C C6C H6C . . 115.7 ?
C8C C7C C24C . . 120.0(6) ?
C8C C7C H7C . . 120.0 ?
C24C C7C H7C . . 120.0 ?
C7C C8C C22C . . 121.9(5) ?
C7C C8C H8C . . 119.1 ?
C22C C8C H8C . . 119.1 ?
C10C C9C C22C . . 119.8(5) ?
C10C C9C H9C . . 120.1 ?
C22C C9C H9C . . 120.1 ?
C9C C10C C20C . . 121.6(5) ?
C9C C10C H10C . . 119.2 ?
C20C C10C H10C . . 119.2 ?
C12C C11C C20C . . 120.9(5) ?
C12C C11C H11C . . 119.5 ?
C20C C11C H11C . . 119.5 ?
C11C C12C C18C . . 120.7(5) ?
C11C C12C H12C . . 119.7 ?
C18C C12C H12C . . 119.7 ?
C14C C13C C18C . . 120.9(5) ?
C14C C13C H13C . . 119.5 ?
C18C C13C H13C . . 119.5 ?
C13C C14C C15C . . 115.9(5) ?
C13C C14C C27C . . 123.2(5) ?
C15C C14C C27C . . 120.5(5) ?
C16C C15C C14C . . 125.6(2) ?
C16C C15C H15C . . 117.2 ?
C14C C15C H15C . . 117.2 ?
C15C C16C C17C . . 116.9 ?
C15C C16C C31C . . 114.6(2) ?
C17C C16C C31C . . 126.9(2) ?
C18C C17C C16C . . 116.5 ?
C18C C17C C19C . . 116.0 ?
C16C C17C C19C . . 127.5 ?
C13C C18C C17C . . 121.3(2) ?
C13C C18C C12C . . 119.1(4) ?
C17C C18C C12C . . 119.4(3) ?
C20C C19C C21C . . 117.3 ?
C20C C19C C17C . . 118.6 ?
C21C C19C C17C . . 123.7 ?
C19C C20C C11C . . 119.5(3) ?
C19C C20C C10C . . 120.3(3) ?
C11C C20C C10C . . 120.0(4) ?
C23C C21C C22C . . 116.8 ?
C23C C21C C19C . . 123.5 ?
C22C C21C C19C . . 119.6 ?
C8C C22C C9C . . 121.0(4) ?
C8C C22C C21C . . 119.6(2) ?
C9C C22C C21C . . 119.3(3) ?
C24C C23C C21C . . 122.9(2) ?
C24C C23C H23C . . 118.5 ?
C21C C23C H23C . . 118.5 ?
C23C C24C C7C . . 118.5(5) ?
C23C C24C C6C . . 120.0(4) ?
C7C C24C C6C . . 121.5(5) ?
C26C C25C C1C . . 121.7(5) ?
C26C C25C H25C . . 119.1 ?
C1C C25C H25C . . 119.1 ?
C25C C26C C4C . . 118.6(5) ?
C25C C26C C5C . . 123.4(5) ?
C4C C26C C5C . . 118.0(5) ?
C28C C27C C14C . . 109.6(5) ?
C28C C27C C29C . . 108.6(6) ?
C14C C27C C29C . . 109.4(6) ?
C28C C27C C30C . . 108.5(6) ?
C14C C27C C30C . . 112.0(5) ?
C29C C27C C30C . . 108.7(6) ?
C27C C28C H28D . . 109.5 ?
C27C C28C H28E . . 109.5 ?
H28D C28C H28E . . 109.5 ?
C27C C28C H28F . . 109.5 ?
H28D C28C H28F . . 109.5 ?
H28E C28C H28F . . 109.5 ?
C27C C29C H29D . . 109.5 ?
C27C C29C H29E . . 109.5 ?
H29D C29C H29E . . 109.5 ?
C27C C29C H29F . . 109.5 ?
H29D C29C H29F . . 109.5 ?
H29E C29C H29F . . 109.5 ?
C27C C30C H30D . . 109.5 ?
C27C C30C H30E . . 109.5 ?
H30D C30C H30E . . 109.5 ?
C27C C30C H30F . . 109.5 ?
H30D C30C H30F . . 109.5 ?
H30E C30C H30F . . 109.5 ?
C32C C31C C33C . . 109.1(5) ?
C32C C31C C16C . . 112.7(4) ?
C33C C31C C16C . . 116.2(4) ?
C32C C31C C34C . . 108.7(5) ?
C33C C31C C34C . . 104.3(5) ?
C16C C31C C34C . . 105.2(4) ?
C31C C32C H32D . . 109.5 ?
C31C C32C H32E . . 109.5 ?
H32D C32C H32E . . 109.5 ?
C31C C32C H32F . . 109.5 ?
H32D C32C H32F . . 109.5 ?
H32E C32C H32F . . 109.5 ?
C31C C33C H33D . . 109.5 ?
C31C C33C H33E . . 109.5 ?
H33D C33C H33E . . 109.5 ?
C31C C33C H33F . . 109.5 ?
H33D C33C H33F . . 109.5 ?
H33E C33C H33F . . 109.5 ?
C31C C34C H34D . . 109.5 ?
C31C C34C H34E . . 109.5 ?
H34D C34C H34E . . 109.5 ?
C31C C34C H34F . . 109.5 ?
H34D C34C H34F . . 109.5 ?
H34E C34C H34F . . 109.5 ?
C36D C35C C37D . . 111.9 ?
C36D C35C C3C . . 110.1 ?
C37E C35C C3C . . 113.7 ?
C37D C35C C3C . . 107.4 ?
C36D C35C C38D . . 110.4 ?
C37D C35C C38D . . 106.9 ?
C3C C35C C38D . . 110.0 ?
C37E C35C C38E . . 109.3 ?
C3C C35C C38E . . 111.9 ?
C37E C35C C36E . . 108.4 ?
C3C C35C C36E . . 108.2 ?
C38E C35C C36E . . 105.0 ?
C35C C36D H36G . . 109.5 ?
C35C C36D H36H . . 109.5 ?
C35C C36D H36I . . 109.5 ?
C35C C37D H37G . . 109.5 ?
C35C C37D H37H . . 109.5 ?
C35C C37D H37I . . 109.5 ?
C35C C38D H38G . . 109.5 ?
C35C C38D H38H . . 109.5 ?
C35C C38D H38I . . 109.5 ?
C35C C36E H36J . . 109.5 ?
C35C C36E H36K . . 109.5 ?
H36J C36E H36K . . 109.5 ?
C35C C36E H36L . . 109.5 ?
H36J C36E H36L . . 109.5 ?
H36K C36E H36L . . 109.5 ?
C35C C37E H37J . . 109.5 ?
C35C C37E H37K . . 109.5 ?
H37J C37E H37K . . 109.5 ?
C35C C37E H37L . . 109.5 ?
H37J C37E H37L . . 109.5 ?
H37K C37E H37L . . 109.5 ?
C35C C38E H38J . . 109.5 ?
C35C C38E H38K . . 109.5 ?
H38J C38E H38K . . 109.5 ?
C35C C38E H38L . . 109.5 ?
H38J C38E H38L . . 109.5 ?
H38K C38E H38L . . 109.5 ?
C41D C39C C40D . . 115.6 ?
C42E C39C C41E . . 112.4 ?
C41D C39C C1C . . 108.2 ?
C40D C39C C1C . . 112.2 ?
C42E C39C C1C . . 111.1 ?
C41E C39C C1C . . 114.5 ?
C41D C39C C42D . . 107.9 ?
C40D C39C C42D . . 107.1 ?
C1C C39C C42D . . 105.2 ?
C42E C39C C40E . . 106.0 ?
C41E C39C C40E . . 105.0 ?
C1C C39C C40E . . 107.1 ?
C39C C40D H40G . . 109.5 ?
C39C C40D H40H . . 109.5 ?
C39C C40D H40I . . 109.5 ?
C39C C41D H41G . . 109.5 ?
C39C C41D H41H . . 109.5 ?
C39C C41D H41I . . 109.5 ?
C39C C42D H42G . . 109.5 ?
C39C C42D H42H . . 109.5 ?
C39C C42D H42I . . 109.5 ?
C39C C40E H40J . . 109.5 ?
C39C C40E H40K . . 109.5 ?
C39C C40E H40L . . 109.5 ?
C39C C41E H41J . . 109.5 ?
C39C C41E H41K . . 109.5 ?
C39C C41E H41L . . 109.5 ?
C39C C42E H42J . . 109.5 ?
C39C C42E H42K . . 109.5 ?
C39C C42E H42L . . 109.5 ?
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
C1 C25 . 1.383(8) ?
C1 C2 . 1.399(8) ?
C1 C39 . 1.539(7) ?
C2 C3 . 1.380(8) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.388(8) ?
C3 C35 . 1.545(8) ?
C4 C26 . 1.398(9) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.296(8) ?
C5 C26 . 1.466(8) ?
C5 H5 . 0.9500 ?
C6 C24 . 1.473(8) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.364(8) ?
C7 C24 . 1.396(8) ?
C7 H7 . 0.9500 ?
C8 C22 . 1.430(7) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.350(8) ?
C9 C22 . 1.426(7) ?
C9 H9 . 0.9500 ?
C10 C20 . 1.425(8) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.336(8) ?
C11 C20 . 1.430(8) ?
C11 H11 . 0.9500 ?
C12 C18 . 1.430(7) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.354(8) ?
C13 C18 . 1.406(8) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.417(7) ?
C14 C27 . 1.533(8) ?
C15 C16 . 1.378(7) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.436(7) ?
C16 C31 . 1.567(7) ?
C17 C18 . 1.430(7) ?
C17 C19 . 1.452(7) ?
C19 C20 . 1.414(7) ?
C19 C21 . 1.451(7) ?
C21 C23 . 1.407(7) ?
C21 C22 . 1.411(7) ?
C23 C24 . 1.384(7) ?
C23 H23 . 0.9500 ?
C25 C26 . 1.408(8) ?
C25 H25 . 0.9500 ?
C27 C30 . 1.520(11) ?
C27 C29 . 1.543(9) ?
C27 C28 . 1.550(8) ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
C29 H29A . 0.9800 ?
C29 H29B . 0.9800 ?
C29 H29C . 0.9800 ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
C31 C33 . 1.540(7) ?
C31 C34 . 1.542(8) ?
C31 C32 . 1.549(7) ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
C33 H33A . 0.9800 ?
C33 H33B . 0.9800 ?
C33 H33C . 0.9800 ?
C34 H34A . 0.9800 ?
C34 H34B . 0.9800 ?
C34 H34C . 0.9800 ?
C35 C38B . 1.470 ?
C35 C37A . 1.509 ?
C35 C37B . 1.525 ?
C35 C36A . 1.525 ?
C35 C36B . 1.587 ?
C35 C38A . 1.639 ?
C36A H36A . 0.9800 ?
C36A H36B . 0.9800 ?
C36A H36C . 0.9800 ?
C37A H37A . 0.9800 ?
C37A H37B . 0.9800 ?
C37A H37C . 0.9800 ?
C38A H38A . 0.9800 ?
C38A H38B . 0.9800 ?
C38A H38C . 0.9800 ?
C36B H36D . 0.9800 ?
C36B H36E . 0.9800 ?
C36B H36F . 0.9800 ?
C37B H37D . 0.9800 ?
C37B H37E . 0.9800 ?
C37B H37F . 0.9800 ?
C38B H38D . 0.9800 ?
C38B H38E . 0.9800 ?
C38B H38F . 0.9800 ?
C39 C41B . 1.520 ?
C39 C42A . 1.535 ?
C39 C40A . 1.536 ?
C39 C40B . 1.546 ?
C39 C42B . 1.557 ?
C39 C41A . 1.572 ?
C40A H40A . 0.9800 ?
C40A H40B . 0.9800 ?
C40A H40C . 0.9800 ?
C41A H41A . 0.9800 ?
C41A H41B . 0.9800 ?
C41A H41C . 0.9800 ?
C42A H42A . 0.9800 ?
C42A H42B . 0.9800 ?
C42A H42C . 0.9800 ?
C40B H40D . 0.9800 ?
C40B H40E . 0.9800 ?
C40B H40F . 0.9800 ?
C41B H41D . 0.9800 ?
C41B H41E . 0.9800 ?
C41B H41F . 0.9800 ?
C42B H42D . 0.9800 ?
C42B H42E . 0.9800 ?
C42B H42F . 0.9800 ?
C1C C2C . 1.388(7) ?
C1C C25C . 1.395(8) ?
C1C C39C . 1.547(7) ?
C2C C3C . 1.393(7) ?
C2C H2C . 0.9500 ?
C3C C4C . 1.382(8) ?
C3C C35C . 1.550(7) ?
C4C C26C . 1.397(7) ?
C4C H4C . 0.9500 ?
C5C C6C . 1.323(8) ?
C5C C26C . 1.468(8) ?
C5C H5C . 0.9500 ?
C6C C24C . 1.474(8) ?
C6C H6C . 0.9500 ?
C7C C8C . 1.359(8) ?
C7C C24C . 1.435(7) ?
C7C H7C . 0.9500 ?
C8C C22C . 1.408(7) ?
C8C H8C . 0.9500 ?
C9C C10C . 1.353(8) ?
C9C C22C . 1.426(6) ?
C9C H9C . 0.9500 ?
C10C C20C . 1.423(6) ?
C10C H10C . 0.9500 ?
C11C C12C . 1.341(9) ?
C11C C20C . 1.419(7) ?
C11C H11C . 0.9500 ?
C12C C18C . 1.438(6) ?
C12C H12C . 0.9500 ?
C13C C14C . 1.382(8) ?
C13C C18C . 1.414(6) ?
C13C H13C . 0.9500 ?
C14C C15C . 1.407(6) ?
C14C C27C . 1.528(8) ?
C15C C16C . 1.3809 ?
C15C H15C . 0.9500 ?
C16C C17C . 1.4394 ?
C16C C31C . 1.548(6) ?
C17C C18C . 1.4227 ?
C17C C19C . 1.4649 ?
C19C C20C . 1.4057 ?
C19C C21C . 1.4372 ?
C21C C23C . 1.4196 ?
C21C C22C . 1.4351 ?
C23C C24C . 1.378(6) ?
C23C H23C . 0.9500 ?
C25C C26C . 1.392(8) ?
C25C H25C . 0.9500 ?
C27C C28C . 1.521(9) ?
C27C C29C . 1.538(10) ?
C27C C30C . 1.525(8) ?
C28C H28D . 0.9800 ?
C28C H28E . 0.9800 ?
C28C H28F . 0.9800 ?
C29C H29D . 0.9800 ?
C29C H29E . 0.9800 ?
C29C H29F . 0.9800 ?
C30C H30D . 0.9800 ?
C30C H30E . 0.9800 ?
C30C H30F . 0.9800 ?
C31C C32C . 1.528(8) ?
C31C C33C . 1.534(8) ?
C31C C34C . 1.556(8) ?
C32C H32D . 0.9800 ?
C32C H32E . 0.9800 ?
C32C H32F . 0.9800 ?
C33C H33D . 0.9800 ?
C33C H33E . 0.9800 ?
C33C H33F . 0.9800 ?
C34C H34D . 0.9800 ?
C34C H34E . 0.9800 ?
C34C H34F . 0.9800 ?
C35C C36D . 1.497 ?
C35C C37E . 1.524 ?
C35C C37D . 1.543 ?
C35C C38D . 1.559 ?
C35C C38E . 1.561 ?
C35C C36E . 1.579 ?
C36D H36G . 0.9800 ?
C36D H36H . 0.9800 ?
C36D H36I . 0.9800 ?
C37D H37G . 0.9800 ?
C37D H37H . 0.9800 ?
C37D H37I . 0.9800 ?
C38D H38G . 0.9800 ?
C38D H38H . 0.9800 ?
C38D H38I . 0.9800 ?
C36E H36J . 0.9800 ?
C36E H36K . 0.9800 ?
C36E H36L . 0.9800 ?
C37E H37J . 0.9800 ?
C37E H37K . 0.9800 ?
C37E H37L . 0.9800 ?
C38E H38J . 0.9800 ?
C38E H38K . 0.9800 ?
C38E H38L . 0.9800 ?
C39C C41D . 1.500 ?
C39C C40D . 1.508 ?
C39C C42E . 1.520 ?
C39C C41E . 1.521 ?
C39C C42D . 1.595 ?
C39C C40E . 1.605 ?
C40D H40G . 0.9800 ?
C40D H40H . 0.9800 ?
C40D H40I . 0.9800 ?
C41D H41G . 0.9800 ?
C41D H41H . 0.9800 ?
C41D H41I . 0.9800 ?
C42D H42G . 0.9800 ?
C42D H42H . 0.9800 ?
C42D H42I . 0.9800 ?
C40E H40J . 0.9800 ?
C40E H40K . 0.9800 ?
C40E H40L . 0.9800 ?
C41E H41J . 0.9800 ?
C41E H41K . 0.9800 ?
C41E H41L . 0.9800 ?
C42E H42J . 0.9800 ?
C42E H42K . 0.9800 ?
C42E H42L . 0.9800 ?
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
C25 C1 C2 C3 . . . . 0.4(9) ?
C39 C1 C2 C3 . . . . 178.1(6) ?
C1 C2 C3 C4 . . . . 0.4(10) ?
C1 C2 C3 C35 . . . . -178.5(6) ?
C2 C3 C4 C26 . . . . -1.6(10) ?
C35 C3 C4 C26 . . . . 177.3(6) ?
C26 C5 C6 C24 . . . . -179.3(6) ?
C24 C7 C8 C22 . . . . -1.9(10) ?
C22 C9 C10 C20 . . . . -6.2(9) ?
C20 C11 C12 C18 . . . . -10.2(10) ?
C18 C13 C14 C15 . . . . -7.2(9) ?
C18 C13 C14 C27 . . . . 179.9(6) ?
C13 C14 C15 C16 . . . . 3.7(8) ?
C27 C14 C15 C16 . . . . 177.0(5) ?
C14 C15 C16 C17 . . . . 10.6(8) ?
C14 C15 C16 C31 . . . . -155.9(5) ?
C15 C16 C17 C18 . . . . -20.7(7) ?
C31 C16 C17 C18 . . . . 143.8(5) ?
C15 C16 C17 C19 . . . . 162.2(5) ?
C31 C16 C17 C19 . . . . -33.3(8) ?
C14 C13 C18 C12 . . . . 174.3(6) ?
C14 C13 C18 C17 . . . . -3.8(9) ?
C11 C12 C18 C13 . . . . -179.5(6) ?
C11 C12 C18 C17 . . . . -1.3(10) ?
C16 C17 C18 C13 . . . . 17.9(7) ?
C19 C17 C18 C13 . . . . -164.6(5) ?
C16 C17 C18 C12 . . . . -160.2(5) ?
C19 C17 C18 C12 . . . . 17.3(7) ?
C18 C17 C19 C20 . . . . -22.3(7) ?
C16 C17 C19 C20 . . . . 154.8(5) ?
C18 C17 C19 C21 . . . . 151.1(5) ?
C16 C17 C19 C21 . . . . -31.7(8) ?
C17 C19 C20 C10 . . . . -171.1(5) ?
C21 C19 C20 C10 . . . . 15.1(7) ?
C17 C19 C20 C11 . . . . 11.8(8) ?
C21 C19 C20 C11 . . . . -162.1(5) ?
C9 C10 C20 C19 . . . . -3.9(8) ?
C9 C10 C20 C11 . . . . 173.2(6) ?
C12 C11 C20 C19 . . . . 4.8(9) ?
C12 C11 C20 C10 . . . . -172.3(6) ?
C20 C19 C21 C23 . . . . 157.6(5) ?
C17 C19 C21 C23 . . . . -16.0(7) ?
C20 C19 C21 C22 . . . . -16.6(7) ?
C17 C19 C21 C22 . . . . 169.8(5) ?
C23 C21 C22 C9 . . . . -167.4(5) ?
C19 C21 C22 C9 . . . . 7.1(7) ?
C23 C21 C22 C8 . . . . 9.1(7) ?
C19 C21 C22 C8 . . . . -176.4(5) ?
C10 C9 C22 C21 . . . . 4.5(8) ?
C10 C9 C22 C8 . . . . -171.9(6) ?
C7 C8 C22 C21 . . . . -5.2(9) ?
C7 C8 C22 C9 . . . . 171.2(6) ?
C22 C21 C23 C24 . . . . -6.6(7) ?
C19 C21 C23 C24 . . . . 179.2(5) ?
C21 C23 C24 C7 . . . . -0.3(8) ?
C21 C23 C24 C6 . . . . 178.0(5) ?
C8 C7 C24 C23 . . . . 4.6(9) ?
C8 C7 C24 C6 . . . . -173.6(6) ?
C5 C6 C24 C23 . . . . -179.5(6) ?
C5 C6 C24 C7 . . . . -1.3(10) ?
C2 C1 C25 C26 . . . . 0.1(9) ?
C39 C1 C25 C26 . . . . -177.6(6) ?
C3 C4 C26 C25 . . . . 2.0(10) ?
C3 C4 C26 C5 . . . . -177.3(6) ?
C1 C25 C26 C4 . . . . -1.3(10) ?
C1 C25 C26 C5 . . . . 178.0(6) ?
C6 C5 C26 C4 . . . . 166.1(7) ?
C6 C5 C26 C25 . . . . -13.2(12) ?
C13 C14 C27 C30 . . . . 117.7(7) ?
C15 C14 C27 C30 . . . . -55.0(7) ?
C13 C14 C27 C29 . . . . -122.0(7) ?
C15 C14 C27 C29 . . . . 65.3(8) ?
C13 C14 C27 C28 . . . . -3.6(10) ?
C15 C14 C27 C28 . . . . -176.3(6) ?
C15 C16 C31 C33 . . . . 169.2(5) ?
C17 C16 C31 C33 . . . . 4.3(7) ?
C15 C16 C31 C34 . . . . 52.5(6) ?
C17 C16 C31 C34 . . . . -112.5(5) ?
C15 C16 C31 C32 . . . . -64.9(6) ?
C17 C16 C31 C32 . . . . 130.1(5) ?
C2 C3 C35 C38B . . . . 136.8 ?
C4 C3 C35 C38B . . . . -42.1 ?
C2 C3 C35 C37A . . . . -33.3 ?
C4 C3 C35 C37A . . . . 147.9 ?
C2 C3 C35 C37B . . . . 6.9 ?
C4 C3 C35 C37B . . . . -171.9 ?
C2 C3 C35 C36A . . . . -165.9 ?
C4 C3 C35 C36A . . . . 15.3 ?
C2 C3 C35 C36B . . . . -107.0 ?
C4 C3 C35 C36B . . . . 74.2 ?
C2 C3 C35 C38A . . . . 80.6 ?
C4 C3 C35 C38A . . . . -98.2 ?
C25 C1 C39 C41B . . . . 107.5 ?
C2 C1 C39 C41B . . . . -70.1 ?
C25 C1 C39 C42A . . . . -166.3 ?
C2 C1 C39 C42A . . . . 16.1 ?
C25 C1 C39 C40A . . . . -41.7 ?
C2 C1 C39 C40A . . . . 140.7 ?
C25 C1 C39 C40B . . . . -14.1 ?
C2 C1 C39 C40B . . . . 168.3 ?
C25 C1 C39 C42B . . . . -132.2 ?
C2 C1 C39 C42B . . . . 50.2 ?
C25 C1 C39 C41A . . . . 75.8 ?
C2 C1 C39 C41A . . . . -101.8 ?
C25C C1C C2C C3C . . . . 0.1(9) ?
C39C C1C C2C C3C . . . . -178.3(6) ?
C1C C2C C3C C4C . . . . -1.3(9) ?
C1C C2C C3C C35C . . . . 179.4(5) ?
C2C C3C C4C C26C . . . . 2.8(9) ?
C35C C3C C4C C26C . . . . -178.0(5) ?
C26C C5C C6C C24C . . . . 178.6(6) ?
C24C C7C C8C C22C . . . . 2.4(8) ?
C22C C9C C10C C20C . . . . 5.0(8) ?
C20C C11C C12C C18C . . . . 12.0(9) ?
C18C C13C C14C C15C . . . . 8.3(7) ?
C18C C13C C14C C27C . . . . -178.7(5) ?
C13C C14C C15C C16C . . . . -4.4(6) ?
C27C C14C C15C C16C . . . . -177.6(4) ?
C14C C15C C16C C17C . . . . -9.5(3) ?
C14C C15C C16C C31C . . . . 157.5(4) ?
C15C C16C C17C C18C . . . . 18.9 ?
C31C C16C C17C C18C . . . . -146.2(3) ?
C15C C16C C17C C19C . . . . -162.6 ?
C31C C16C C17C C19C . . . . 32.3(3) ?
C14C C13C C18C C17C . . . . 1.8(6) ?
C14C C13C C18C C12C . . . . -173.8(5) ?
C16C C17C C18C C13C . . . . -15.7(3) ?
C19C C17C C18C C13C . . . . 165.6(3) ?
C16C C17C C18C C12C . . . . 159.9(3) ?
C19C C17C C18C C12C . . . . -18.8(3) ?
C11C C12C C18C C13C . . . . 176.6(5) ?
C11C C12C C18C C17C . . . . 0.9(7) ?
C18C C17C C19C C20C . . . . 24.7 ?
C16C C17C C19C C20C . . . . -153.9 ?
C18C C17C C19C C21C . . . . -147.6 ?
C16C C17C C19C C21C . . . . 33.9 ?
C21C C19C C20C C11C . . . . 159.8(3) ?
C17C C19C C20C C11C . . . . -12.9(3) ?
C21C C19C C20C C10C . . . . -16.0(3) ?
C17C C19C C20C C10C . . . . 171.2(3) ?
C12C C11C C20C C19C . . . . -5.8(7) ?
C12C C11C C20C C10C . . . . 170.1(5) ?
C9C C10C C20C C19C . . . . 5.9(7) ?
C9C C10C C20C C11C . . . . -169.9(5) ?
C20C C19C C21C C23C . . . . -160.2 ?
C17C C19C C21C C23C . . . . 12.2 ?
C20C C19C C21C C22C . . . . 15.7 ?
C17C C19C C21C C22C . . . . -172.0 ?
C7C C8C C22C C9C . . . . -174.0(5) ?
C7C C8C C22C C21C . . . . 2.7(6) ?
C10C C9C C22C C8C . . . . 171.6(5) ?
C10C C9C C22C C21C . . . . -5.2(6) ?
C23C C21C C22C C8C . . . . -6.1(3) ?
C19C C21C C22C C8C . . . . 177.8(3) ?
C23C C21C C22C C9C . . . . 170.8(3) ?
C19C C21C C22C C9C . . . . -5.3(3) ?
C22C C21C C23C C24C . . . . 4.6(3) ?
C19C C21C C23C C24C . . . . -179.5(3) ?
C21C C23C C24C C7C . . . . 0.4(6) ?
C21C C23C C24C C6C . . . . -177.5(3) ?
C8C C7C C24C C23C . . . . -4.0(8) ?
C8C C7C C24C C6C . . . . 173.8(5) ?
C5C C6C C24C C23C . . . . -176.0(6) ?
C5C C6C C24C C7C . . . . 6.2(9) ?
C2C C1C C25C C26C . . . . -0.3(10) ?
C39C C1C C25C C26C . . . . 178.1(6) ?
C1C C25C C26C C4C . . . . 1.7(10) ?
C1C C25C C26C C5C . . . . -179.3(6) ?
C3C C4C C26C C25C . . . . -3.0(9) ?
C3C C4C C26C C5C . . . . 178.0(6) ?
C6C C5C C26C C25C . . . . 19.4(11) ?
C6C C5C C26C C4C . . . . -161.6(6) ?
C13C C14C C27C C28C . . . . 122.0(6) ?
C15C C14C C27C C28C . . . . -65.3(7) ?
C13C C14C C27C C29C . . . . -119.1(6) ?
C15C C14C C27C C29C . . . . 53.6(7) ?
C13C C14C C27C C30C . . . . 1.5(9) ?
C15C C14C C27C C30C . . . . 174.2(6) ?
C15C C16C C31C C32C . . . . 66.3(5) ?
C17C C16C C31C C32C . . . . -128.3(4) ?
C15C C16C C31C C33C . . . . -166.8(4) ?
C17C C16C C31C C33C . . . . -1.3(6) ?
C15C C16C C31C C34C . . . . -51.9(4) ?
C17C C16C C31C C34C . . . . 113.5(3) ?
C4C C3C C35C C36D . . . . 26.1 ?
C2C C3C C35C C36D . . . . -154.6 ?
C4C C3C C35C C37E . . . . -135.8 ?
C2C C3C C35C C37E . . . . 43.5 ?
C4C C3C C35C C37D . . . . -96.0 ?
C2C C3C C35C C37D . . . . 83.3 ?
C4C C3C C35C C38D . . . . 148.0 ?
C2C C3C C35C C38D . . . . -32.7 ?
C4C C3C C35C C38E . . . . 99.8 ?
C2C C3C C35C C38E . . . . -81.0 ?
C4C C3C C35C C36E . . . . -15.3 ?
C2C C3C C35C C36E . . . . 163.9 ?
C2C C1C C39C C41D . . . . -129.6 ?
C25C C1C C39C C41D . . . . 52.0 ?
C2C C1C C39C C40D . . . . -0.9 ?
C25C C1C C39C C40D . . . . -179.3 ?
C2C C1C C39C C42E . . . . 61.4 ?
C25C C1C C39C C42E . . . . -117.0 ?
C2C C1C C39C C41E . . . . -170.0 ?
C25C C1C C39C C41E . . . . 11.7 ?
C2C C1C C39C C42D . . . . 115.2 ?
C25C C1C C39C C42D . . . . -63.2 ?
C2C C1C C39C C40E . . . . -54.0 ?
C25C C1C C39C C40E . . . . 127.6 ?
