#------------------------------------------------------------------------------
#$Date: 2014-07-11 16:38:41 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120070 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/00/03/5000398.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_5000398
loop_
_publ_author_name
      'Jiajia Zhang'
      'Douglas M. Ho'
      'Robert A. Pascal'
_publ_section_title
;
Synthesis of an Extremely Crowded Naphthalene via a Stable Norbornadienone
;
_journal_name_full
   'Journal of the American Chemical Society'
_journal_volume          123
_journal_page_first      10919
_journal_page_last       10926
_journal_year            2001
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 5,6,8-Tri(t-butyl)-1,2,3,4-tetraphenylnaphthalene 
; 
_chemical_formula_moiety          'C46 H48' 
_chemical_formula_structural      'C46 H48' 
_chemical_formula_sum             'C46 H48' 
_chemical_formula_weight          600.84 
_chemical_compound_source         'chemical synthesis' 
 
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 triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_space_group_name_Hall '-P 1'
_symmetry_Int_Tables_number 2
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    10.1358(9) 
_cell_length_b                    16.5748(14) 
_cell_length_c                    22.172(2) 
_cell_angle_alpha                 76.860(4) 
_cell_angle_beta                  82.762(4) 
_cell_angle_gamma                 75.525(4) 
_cell_volume                      3502.7(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     200(2) 
_cell_measurement_reflns_used     16721 
_cell_measurement_theta_min       1.30 
_cell_measurement_theta_max       22.46 
 
_exptl_crystal_description        'Prism' 
_exptl_crystal_colour             'Pale yellow' 
_exptl_crystal_size_max           0.19 
_exptl_crystal_size_mid           0.19 
_exptl_crystal_size_min           0.07 
_exptl_crystal_density_diffrn     1.139 
_exptl_crystal_F_000              1296 
_exptl_absorpt_coefficient_mu     0.064 
 
_exptl_special_details 
; 
 Sample mounted on a glass fiber with silicone grease 
; 
 
_diffrn_ambient_temperature       200(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        'Nonius KappaCCD' 
_diffrn_measurement_method        '340 1.0-degree frames, 240 seconds/degree' 
_diffrn_standards_number          0 
_diffrn_reflns_number             16721 
_diffrn_reflns_av_R_equivalents   0.099 
_diffrn_reflns_av_sigmaI/netI     0.1912 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          1.30 
_diffrn_reflns_theta_max          22.46 
_reflns_number_total              9033 
_reflns_number_observed           4215 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        'Nonius COLLECT' 
_computing_cell_refinement        'DENZO-SMN' 
_computing_data_reduction         'DENZO-SMN' 
_computing_structure_solution     'Siemens SHELXTL' 
_computing_structure_refinement   'Siemens SHELXTL' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses 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 observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+0.6737P] 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     'XYZ riding, U(H) = 1.2U(C) or 1.5U(Cmethyl)' 
_refine_ls_extinction_method      'none' 
_refine_ls_extinction_coef        'none' 
_refine_ls_number_reflns          9033 
_refine_ls_number_parameters      847 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.2174 
_refine_ls_R_factor_obs           0.0944 
_refine_ls_wR_factor_all          0.1714 
_refine_ls_wR_factor_obs          0.1331 
_refine_ls_goodness_of_fit_all    1.049 
_refine_ls_goodness_of_fit_obs    1.259 
_refine_ls_restrained_S_all       1.049 
_refine_ls_restrained_S_obs       1.259 
_refine_ls_shift/esd_max          0.000 
_refine_ls_shift/esd_mean         0.000 
_refine_diff_density_max          0.175 
_refine_diff_density_min         -0.191 
_refine_diff_density_rms          0.044 
 
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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
C1A C 0.8954(5) 0.5377(3) 0.1678(2) 0.0430(15) Uani 1 d . . 
C2A C 1.0041(5) 0.5610(3) 0.1867(2) 0.0419(15) Uani 1 d . . 
C3A C 1.0424(6) 0.6369(3) 0.1535(2) 0.0425(15) Uani 1 d . . 
C4A C 0.9616(5) 0.6935(3) 0.1099(2) 0.0414(15) Uani 1 d . . 
C4AA C 0.8407(5) 0.6739(3) 0.0933(2) 0.0412(15) Uani 1 d . . 
C5A C 0.7381(5) 0.7374(3) 0.0564(2) 0.0407(14) Uani 1 d . . 
C6A C 0.6779(5) 0.7056(3) 0.0160(2) 0.0428(15) Uani 1 d . . 
C7A C 0.6980(5) 0.6162(4) 0.0259(2) 0.049(2) Uani 1 d . . 
H7A H 0.6637(5) 0.5955(4) -0.0041(2) 0.059 Uiso 1 calc R . 
C8A C 0.7596(5) 0.5565(3) 0.0723(2) 0.046(2) Uani 1 d . . 
C8AA C 0.8303(5) 0.5872(3) 0.1129(2) 0.046(2) Uani 1 d . . 
C9A C 0.8332(6) 0.4722(4) 0.2114(3) 0.045(2) Uani 1 d . . 
C10A C 0.7006(7) 0.5008(4) 0.2356(3) 0.056(2) Uani 1 d . . 
H10A H 0.6556(7) 0.5586(4) 0.2216(3) 0.068 Uiso 1 calc R . 
C11A C 0.6312(7) 0.4489(5) 0.2790(3) 0.067(2) Uani 1 d . . 
H11A H 0.5401(7) 0.4704(5) 0.2939(3) 0.081 Uiso 1 calc R . 
C12A C 0.6965(8) 0.3654(5) 0.3001(3) 0.072(2) Uani 1 d . . 
H12A H 0.6502(8) 0.3286(5) 0.3294(3) 0.086 Uiso 1 calc R . 
C13A C 0.8294(8) 0.3357(4) 0.2784(3) 0.069(2) Uani 1 d . . 
H13A H 0.8750(8) 0.2784(4) 0.2936(3) 0.082 Uiso 1 calc R . 
C14A C 0.8976(6) 0.3887(4) 0.2345(3) 0.055(2) Uani 1 d . . 
H14A H 0.9894(6) 0.3672(4) 0.2203(3) 0.066 Uiso 1 calc R . 
C15A C 1.0892(6) 0.5036(3) 0.2363(3) 0.0436(15) Uani 1 d . . 
C16A C 1.0507(6) 0.4976(4) 0.2987(3) 0.059(2) Uani 1 d . . 
H16A H 0.9641(6) 0.5293(4) 0.3116(3) 0.071 Uiso 1 calc R . 
C17A C 1.1375(8) 0.4457(4) 0.3431(3) 0.070(2) Uani 1 d . . 
H17A H 1.1099(8) 0.4421(4) 0.3861(3) 0.084 Uiso 1 calc R . 
C18A C 1.2616(7) 0.4002(4) 0.3252(3) 0.069(2) Uani 1 d . . 
H18A H 1.3209(7) 0.3654(4) 0.3557(3) 0.083 Uiso 1 calc R . 
C19A C 1.3018(6) 0.4041(4) 0.2633(3) 0.063(2) Uani 1 d . . 
H19A H 1.3881(6) 0.3717(4) 0.2507(3) 0.075 Uiso 1 calc R . 
C20A C 1.2148(6) 0.4559(4) 0.2197(3) 0.051(2) Uani 1 d . . 
H20A H 1.2427(6) 0.4587(4) 0.1769(3) 0.061 Uiso 1 calc R . 
C21A C 1.1698(6) 0.6527(3) 0.1720(2) 0.0417(15) Uani 1 d . . 
C22A C 1.1704(5) 0.6715(3) 0.2295(2) 0.048(2) Uani 1 d . . 
H22A H 1.0885(5) 0.6774(3) 0.2558(2) 0.058 Uiso 1 calc R . 
C23A C 1.2872(6) 0.6818(3) 0.2496(3) 0.054(2) Uani 1 d . . 
H23A H 1.2856(6) 0.6944(3) 0.2895(3) 0.064 Uiso 1 calc R . 
C24A C 1.4054(6) 0.6740(3) 0.2120(3) 0.056(2) Uani 1 d . . 
H24A H 1.4860(6) 0.6817(3) 0.2255(3) 0.067 Uiso 1 calc R . 
C25A C 1.4074(5) 0.6551(3) 0.1545(3) 0.056(2) Uani 1 d . . 
H25A H 1.4893(5) 0.6496(3) 0.1282(3) 0.067 Uiso 1 calc R . 
C26A C 1.2893(6) 0.6440(3) 0.1351(3) 0.050(2) Uani 1 d . . 
H26A H 1.2914(6) 0.6301(3) 0.0957(3) 0.060 Uiso 1 calc R . 
C27A C 1.0110(5) 0.7671(3) 0.0707(2) 0.0427(15) Uani 1 d . . 
C28A C 1.0572(5) 0.8253(3) 0.0940(3) 0.052(2) Uani 1 d . . 
H28A H 1.0540(5) 0.8203(3) 0.1377(3) 0.062 Uiso 1 calc R . 
C29A C 1.1079(5) 0.8906(4) 0.0549(3) 0.059(2) Uani 1 d . . 
H29A H 1.1361(5) 0.9305(4) 0.0721(3) 0.071 Uiso 1 calc R . 
C30A C 1.1176(5) 0.8982(4) -0.0086(3) 0.065(2) Uani 1 d . . 
H30A H 1.1533(5) 0.9425(4) -0.0354(3) 0.078 Uiso 1 calc R . 
C31A C 1.0745(5) 0.8399(4) -0.0324(3) 0.055(2) Uani 1 d . . 
H31A H 1.0805(5) 0.8441(4) -0.0761(3) 0.066 Uiso 1 calc R . 
C32A C 1.0228(5) 0.7756(3) 0.0065(3) 0.0450(15) Uani 1 d . . 
H32A H 0.9945(5) 0.7360(3) -0.0110(3) 0.054 Uiso 1 calc R . 
C33A C 0.6824(5) 0.8263(3) 0.0755(2) 0.046(2) Uani 1 d . . 
C34A C 0.7312(5) 0.9045(3) 0.0359(2) 0.061(2) Uani 1 d . . 
H34A H 0.6736(17) 0.9565(3) 0.0475(9) 0.091 Uiso 1 calc R . 
H34B H 0.7245(26) 0.9067(10) -0.0081(3) 0.091 Uiso 1 calc R . 
H34C H 0.8263(10) 0.9000(9) 0.0433(9) 0.091 Uiso 1 calc R . 
C35A C 0.7121(5) 0.8181(3) 0.1438(2) 0.064(2) Uani 1 d . . 
H35A H 0.6566(25) 0.8676(10) 0.1595(5) 0.096 Uiso 1 calc R . 
H35B H 0.8092(9) 0.8155(20) 0.1458(3) 0.096 Uiso 1 calc R . 
H35C H 0.6893(30) 0.7661(11) 0.1692(3) 0.096 Uiso 1 calc R . 
C36A C 0.5245(5) 0.8463(3) 0.0798(2) 0.059(2) Uani 1 d . . 
H36A H 0.4879(5) 0.8999(10) 0.0939(13) 0.089 Uiso 1 calc R . 
H36B H 0.4925(5) 0.8002(9) 0.1093(10) 0.089 Uiso 1 calc R . 
H36C H 0.4930(5) 0.8513(19) 0.0388(3) 0.089 Uiso 1 calc R . 
C37A C 0.5954(6) 0.7517(4) -0.0421(2) 0.052(2) Uani 1 d . . 
C38A C 0.4468(5) 0.7435(3) -0.0297(2) 0.064(2) Uani 1 d . . 
H38A H 0.4019(10) 0.7737(16) 0.0033(10) 0.096 Uiso 1 calc R . 
H38B H 0.4446(5) 0.6832(4) -0.0167(12) 0.096 Uiso 1 calc R . 
H38C H 0.3989(9) 0.7683(16) -0.0676(4) 0.096 Uiso 1 calc R . 
C39A C 0.6008(6) 0.8440(4) -0.0684(2) 0.070(2) Uani 1 d . . 
H39A H 0.5573(27) 0.8787(5) -0.0378(6) 0.105 Uiso 1 calc R . 
H39B H 0.5524(27) 0.8646(7) -0.1065(8) 0.105 Uiso 1 calc R . 
H39C H 0.6963(6) 0.8481(4) -0.0778(13) 0.105 Uiso 1 calc R . 
C40A C 0.6623(5) 0.7059(4) -0.0964(2) 0.069(2) Uani 1 d . . 
H40A H 0.6228(26) 0.7384(11) -0.1352(3) 0.104 Uiso 1 calc R . 
H40B H 0.6452(29) 0.6486(8) -0.0876(7) 0.104 Uiso 1 calc R . 
H40C H 0.7610(8) 0.7019(19) -0.1004(10) 0.104 Uiso 1 calc R . 
C41A C 0.7760(7) 0.4605(4) 0.0707(3) 0.057(2) Uani 1 d . . 
C42A C 0.6707(6) 0.4189(4) 0.1167(3) 0.074(2) Uani 1 d . . 
H42A H 0.6938(19) 0.4123(18) 0.1594(3) 0.111 Uiso 1 calc R . 
H42B H 0.6732(23) 0.3630(9) 0.1084(10) 0.111 Uiso 1 calc R . 
H42C H 0.5788(7) 0.4553(10) 0.1112(10) 0.111 Uiso 1 calc R . 
C43A C 0.9221(6) 0.4100(3) 0.0801(2) 0.067(2) Uani 1 d . . 
H43A H 0.9533(13) 0.4216(16) 0.1167(9) 0.101 Uiso 1 calc R . 
H43B H 0.9815(7) 0.4269(14) 0.0434(7) 0.101 Uiso 1 calc R . 
H43C H 0.9256(8) 0.3491(3) 0.0863(14) 0.101 Uiso 1 calc R . 
C44A C 0.7476(6) 0.4511(3) 0.0056(2) 0.081(2) Uani 1 d . . 
H44A H 0.6519(11) 0.4781(21) -0.0023(7) 0.121 Uiso 1 calc R . 
H44B H 0.7656(36) 0.3906(3) 0.0043(6) 0.121 Uiso 1 calc R . 
H44C H 0.8073(26) 0.4788(20) -0.0263(3) 0.121 Uiso 1 calc R . 
C1B C 0.0889(5) 0.8134(3) 0.4300(2) 0.0350(14) Uani 1 d . . 
C2B C -0.0236(5) 0.7976(3) 0.4085(2) 0.0398(14) Uani 1 d . . 
C3B C -0.0931(5) 0.8571(3) 0.3586(2) 0.0379(14) Uani 1 d . . 
C4B C -0.0393(5) 0.9245(3) 0.3261(2) 0.0397(14) Uani 1 d . . 
C4BA C 0.0841(5) 0.9379(3) 0.3446(2) 0.0398(14) Uani 1 d . . 
C5B C 0.1550(5) 1.0010(3) 0.3044(2) 0.0426(14) Uani 1 d . . 
C6B C 0.2133(5) 1.0446(3) 0.3369(3) 0.0421(15) Uani 1 d . . 
C7B C 0.2335(5) 1.0084(4) 0.4001(3) 0.047(2) Uani 1 d . . 
H7B H 0.2701(5) 1.0401(4) 0.4218(3) 0.057 Uiso 1 calc R . 
C8B C 0.2071(5) 0.9331(3) 0.4344(2) 0.0399(14) Uani 1 d . . 
C8BA C 0.1291(5) 0.8932(3) 0.4038(2) 0.0413(14) Uani 1 d . . 
C9B C 0.1791(6) 0.7404(3) 0.4677(3) 0.0422(15) Uani 1 d . . 
C10B C 0.3069(6) 0.7075(4) 0.4412(3) 0.054(2) Uani 1 d . . 
H10B H 0.3355(6) 0.7357(4) 0.4012(3) 0.065 Uiso 1 calc R . 
C11B C 0.3930(7) 0.6363(5) 0.4704(4) 0.074(2) Uani 1 d . . 
H11B H 0.4801(7) 0.6161(5) 0.4508(4) 0.088 Uiso 1 calc R . 
C12B C 0.3545(8) 0.5931(4) 0.5284(4) 0.078(2) Uani 1 d . . 
H12B H 0.4147(8) 0.5437(4) 0.5490(4) 0.094 Uiso 1 calc R . 
C13B C 0.2269(8) 0.6233(4) 0.5558(3) 0.066(2) Uani 1 d . . 
H13B H 0.1989(8) 0.5942(4) 0.5956(3) 0.079 Uiso 1 calc R . 
C14B C 0.1398(6) 0.6952(4) 0.5259(3) 0.051(2) Uani 1 d . . 
H14B H 0.0517(6) 0.7144(4) 0.5450(3) 0.062 Uiso 1 calc R . 
C15B C -0.0820(6) 0.7229(3) 0.4392(3) 0.0413(15) Uani 1 d . . 
C16B C -0.0294(6) 0.6417(4) 0.4279(2) 0.052(2) Uani 1 d . . 
H16B H 0.0541(6) 0.6299(4) 0.4033(2) 0.062 Uiso 1 calc R . 
C17B C -0.0983(7) 0.5776(4) 0.4526(3) 0.065(2) Uani 1 d . . 
H17B H -0.0623(7) 0.5224(4) 0.4439(3) 0.078 Uiso 1 calc R . 
C18B C -0.2171(7) 0.5927(4) 0.4891(3) 0.068(2) Uani 1 d . . 
H18B H -0.2630(7) 0.5481(4) 0.5057(3) 0.081 Uiso 1 calc R . 
C19B C -0.2704(6) 0.6724(5) 0.5019(3) 0.061(2) Uani 1 d . . 
H19B H -0.3526(6) 0.6833(5) 0.5276(3) 0.073 Uiso 1 calc R . 
C20B C -0.2018(6) 0.7371(4) 0.4765(3) 0.050(2) Uani 1 d . . 
H20B H -0.2383(6) 0.7923(4) 0.4852(3) 0.060 Uiso 1 calc R . 
C21B C -0.2204(5) 0.8378(3) 0.3421(2) 0.0402(14) Uani 1 d . . 
C22B C -0.2071(5) 0.7682(3) 0.3152(2) 0.048(2) Uani 1 d . . 
H22B H -0.1188(5) 0.7364(3) 0.3045(2) 0.057 Uiso 1 calc R . 
C23B C -0.3225(7) 0.7450(4) 0.3038(2) 0.054(2) Uani 1 d . . 
H23B H -0.3126(7) 0.6963(4) 0.2863(2) 0.065 Uiso 1 calc R . 
C24B C -0.4488(6) 0.7907(4) 0.3174(2) 0.059(2) Uani 1 d . . 
H24B H -0.5272(6) 0.7754(4) 0.3082(2) 0.071 Uiso 1 calc R . 
C25B C -0.4636(6) 0.8597(4) 0.3445(2) 0.060(2) Uani 1 d . . 
H25B H -0.5523(6) 0.8913(4) 0.3550(2) 0.072 Uiso 1 calc R . 
C26B C -0.3483(6) 0.8831(3) 0.3565(2) 0.049(2) Uani 1 d . . 
H26B H -0.3587(6) 0.9310(3) 0.3750(2) 0.059 Uiso 1 calc R . 
C27B C -0.1210(5) 0.9892(4) 0.2792(2) 0.0409(14) Uani 1 d . . 
C28B C -0.1730(6) 0.9699(4) 0.2296(2) 0.058(2) Uani 1 d . . 
H28B H -0.1511(6) 0.9130(4) 0.2237(2) 0.069 Uiso 1 calc R . 
C29B C -0.2553(6) 1.0326(4) 0.1895(3) 0.063(2) Uani 1 d . . 
H29B H -0.2884(6) 1.0182(4) 0.1560(3) 0.075 Uiso 1 calc R . 
C30B C -0.2903(6) 1.1152(4) 0.1971(3) 0.065(2) Uani 1 d . . 
H30B H -0.3472(6) 1.1578(4) 0.1692(3) 0.078 Uiso 1 calc R . 
C31B C -0.2422(6) 1.1358(4) 0.2456(3) 0.058(2) Uani 1 d . . 
H31B H -0.2661(6) 1.1929(4) 0.2514(3) 0.069 Uiso 1 calc R . 
C32B C -0.1590(5) 1.0735(4) 0.2857(2) 0.052(2) Uani 1 d . . 
H32B H -0.1266(5) 1.0888(4) 0.3189(2) 0.062 Uiso 1 calc R . 
C33B C 0.1887(6) 0.9941(3) 0.2344(2) 0.048(2) Uani 1 d . . 
C34B C 0.1066(5) 1.0588(3) 0.1829(2) 0.060(2) Uani 1 d . . 
H34D H 0.1525(16) 1.0517(13) 0.1422(2) 0.091 Uiso 1 calc R . 
H34E H 0.1010(26) 1.1168(3) 0.1882(8) 0.091 Uiso 1 calc R . 
H34F H 0.0143(10) 1.0492(12) 0.1856(8) 0.091 Uiso 1 calc R . 
C35B C 0.1875(5) 0.9033(3) 0.2271(2) 0.058(2) Uani 1 d . . 
H35D H 0.2353(25) 0.8931(7) 0.1873(6) 0.087 Uiso 1 calc R . 
H35E H 0.0929(5) 0.8982(6) 0.2284(13) 0.087 Uiso 1 calc R . 
H35F H 0.2337(26) 0.8612(3) 0.2611(8) 0.087 Uiso 1 calc R . 
C36B C 0.3421(6) 0.9959(3) 0.2189(2) 0.061(2) Uani 1 d . . 
H36D H 0.3687(9) 0.9899(19) 0.1758(5) 0.092 Uiso 1 calc R . 
H36E H 0.3980(6) 0.9488(11) 0.2469(9) 0.092 Uiso 1 calc R . 
H36F H 0.3564(8) 1.0501(8) 0.2244(13) 0.092 Uiso 1 calc R . 
C37B C 0.2509(6) 1.1322(3) 0.3155(2) 0.048(2) Uani 1 d . . 
C38B C 0.4039(6) 1.1254(4) 0.3169(3) 0.072(2) Uani 1 d . . 
H38D H 0.4323(8) 1.0983(18) 0.3588(5) 0.107 Uiso 1 calc R . 
H38E H 0.4222(7) 1.1825(4) 0.3056(14) 0.107 Uiso 1 calc R . 
H38F H 0.4551(6) 1.0911(17) 0.2873(11) 0.107 Uiso 1 calc R . 
C39B C 0.2019(5) 1.1861(3) 0.2529(2) 0.065(2) Uani 1 d . . 
H39D H 0.2532(21) 1.1596(11) 0.2191(2) 0.097 Uiso 1 calc R . 
H39E H 0.2169(27) 1.2435(7) 0.2479(6) 0.097 Uiso 1 calc R . 
H39F H 0.1043(9) 1.1895(15) 0.2517(6) 0.097 Uiso 1 calc R . 
C40B C 0.1722(5) 1.1876(3) 0.3624(2) 0.063(2) Uani 1 d . . 
H40D H 0.2083(23) 1.1640(12) 0.4033(4) 0.094 Uiso 1 calc R . 
H40E H 0.0749(8) 1.1877(16) 0.3653(11) 0.094 Uiso 1 calc R . 
H40F H 0.1839(26) 1.2460(5) 0.3480(8) 0.094 Uiso 1 calc R . 
C41B C 0.2399(6) 0.9100(3) 0.5041(2) 0.0456(15) Uani 1 d . . 
C42B C 0.3699(5) 0.8382(3) 0.5173(2) 0.062(2) Uani 1 d . . 
H42D H 0.3502(9) 0.7835(4) 0.5166(14) 0.093 Uiso 1 calc R . 
H42E H 0.3989(19) 0.8363(13) 0.5582(6) 0.093 Uiso 1 calc R . 
H42F H 0.4431(10) 0.8493(10) 0.4854(8) 0.093 Uiso 1 calc R . 
C43B C 0.1157(5) 0.8893(3) 0.5462(2) 0.055(2) Uani 1 d . . 
H43D H 0.0742(17) 0.8536(14) 0.5282(7) 0.082 Uiso 1 calc R . 
H43E H 0.0487(12) 0.9423(3) 0.5500(10) 0.082 Uiso 1 calc R . 
H43F H 0.1447(6) 0.8588(14) 0.5874(4) 0.082 Uiso 1 calc R . 
C44B C 0.2691(5) 0.9865(3) 0.5253(2) 0.062(2) Uani 1 d . . 
H44D H 0.3538(18) 0.9996(13) 0.5034(11) 0.093 Uiso 1 calc R . 
H44E H 0.2787(31) 0.9719(8) 0.5701(3) 0.093 Uiso 1 calc R . 
H44F H 0.1932(16) 1.0362(6) 0.5156(13) 0.093 Uiso 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 
C1A 0.043(4) 0.039(4) 0.047(4) -0.004(3) -0.010(3) -0.010(3) 
C2A 0.043(4) 0.043(4) 0.040(4) -0.004(3) -0.011(3) -0.011(3) 
C3A 0.054(4) 0.039(4) 0.037(4) -0.004(3) -0.010(3) -0.014(3) 
C4A 0.052(4) 0.037(4) 0.040(4) -0.011(3) -0.009(3) -0.013(3) 
C4AA 0.048(4) 0.043(4) 0.035(3) -0.008(3) -0.010(3) -0.012(3) 
C5A 0.045(4) 0.041(4) 0.036(3) -0.006(3) -0.007(3) -0.009(3) 
C6A 0.050(4) 0.042(4) 0.035(3) 0.002(3) -0.009(3) -0.013(3) 
C7A 0.056(4) 0.055(4) 0.040(4) -0.012(3) -0.012(3) -0.013(3) 
C8A 0.053(4) 0.043(4) 0.047(4) -0.012(3) -0.009(3) -0.017(3) 
C8AA 0.049(4) 0.044(4) 0.049(4) -0.011(3) -0.015(3) -0.009(3) 
C9A 0.047(4) 0.045(4) 0.047(4) -0.010(4) -0.008(3) -0.016(4) 
C10A 0.060(5) 0.053(4) 0.059(5) -0.011(4) -0.007(4) -0.018(4) 
C11A 0.063(5) 0.069(5) 0.070(5) -0.009(4) 0.000(4) -0.023(5) 
C12A 0.071(6) 0.082(6) 0.068(5) 0.004(4) -0.003(4) -0.044(5) 
C13A 0.083(6) 0.044(4) 0.083(5) 0.010(4) -0.037(5) -0.028(4) 
C14A 0.054(4) 0.036(4) 0.072(5) 0.003(4) -0.016(4) -0.013(4) 
C15A 0.052(4) 0.033(4) 0.047(4) -0.001(3) -0.008(4) -0.017(3) 
C16A 0.069(5) 0.057(4) 0.051(4) 0.002(4) -0.020(4) -0.019(4) 
C17A 0.090(6) 0.071(5) 0.052(5) -0.006(4) -0.013(5) -0.023(4) 
C18A 0.079(6) 0.061(5) 0.069(6) 0.009(4) -0.029(4) -0.024(4) 
C19A 0.057(5) 0.042(4) 0.082(5) 0.003(4) -0.019(4) -0.006(4) 
C20A 0.048(4) 0.043(4) 0.062(4) -0.008(4) -0.004(4) -0.015(3) 
C21A 0.051(4) 0.038(4) 0.042(4) -0.012(3) -0.007(3) -0.015(3) 
C22A 0.040(4) 0.056(4) 0.050(4) -0.013(3) -0.009(3) -0.011(3) 
C23A 0.059(4) 0.052(4) 0.051(4) -0.015(3) -0.010(4) -0.008(4) 
C24A 0.054(5) 0.057(4) 0.065(5) -0.020(4) -0.015(4) -0.016(3) 
C25A 0.042(4) 0.062(4) 0.069(5) -0.022(4) 0.010(3) -0.019(3) 
C26A 0.051(4) 0.054(4) 0.046(4) -0.009(3) -0.004(4) -0.018(3) 
C27A 0.051(4) 0.040(4) 0.038(4) -0.005(3) -0.011(3) -0.013(3) 
C28A 0.073(4) 0.037(4) 0.050(4) -0.002(3) -0.017(3) -0.020(3) 
C29A 0.064(5) 0.039(4) 0.079(5) -0.008(4) -0.021(4) -0.016(4) 
C30A 0.066(5) 0.051(4) 0.079(5) 0.001(4) -0.012(4) -0.026(4) 
C31A 0.050(4) 0.059(4) 0.053(4) -0.005(4) 0.001(3) -0.016(4) 
C32A 0.046(4) 0.047(4) 0.046(4) -0.004(3) -0.007(3) -0.021(3) 
C33A 0.048(4) 0.046(4) 0.046(4) -0.017(3) -0.005(3) -0.009(3) 
C34A 0.071(4) 0.043(4) 0.074(4) -0.005(3) -0.011(4) -0.025(3) 
C35A 0.076(4) 0.060(4) 0.060(4) -0.028(4) -0.005(3) -0.010(3) 
C36A 0.048(4) 0.062(4) 0.063(4) -0.016(3) -0.003(3) -0.002(3) 
C37A 0.058(4) 0.056(4) 0.041(4) 0.000(3) -0.008(3) -0.016(4) 
C38A 0.053(4) 0.073(5) 0.065(4) 0.003(4) -0.023(3) -0.019(4) 
C39A 0.083(5) 0.075(5) 0.054(4) 0.010(4) -0.021(4) -0.035(4) 
C40A 0.079(5) 0.089(5) 0.040(4) -0.011(4) -0.004(3) -0.023(4) 
C41A 0.076(5) 0.047(4) 0.054(4) -0.013(3) -0.016(4) -0.016(4) 
C42A 0.091(5) 0.066(5) 0.078(5) -0.011(4) -0.022(4) -0.036(4) 
C43A 0.092(5) 0.048(4) 0.061(4) -0.016(3) -0.008(4) -0.009(4) 
C44A 0.123(6) 0.060(4) 0.070(4) -0.027(4) -0.026(4) -0.020(4) 
C1B 0.034(4) 0.039(4) 0.031(3) -0.002(3) -0.004(3) -0.008(3) 
C2B 0.043(4) 0.034(4) 0.043(4) -0.008(3) -0.005(3) -0.009(3) 
C3B 0.040(4) 0.034(4) 0.042(4) -0.008(3) -0.005(3) -0.011(3) 
C4B 0.044(4) 0.041(4) 0.034(3) -0.003(3) -0.005(3) -0.012(3) 
C4BA 0.046(4) 0.041(4) 0.034(4) -0.009(3) -0.007(3) -0.010(3) 
C5B 0.045(4) 0.040(4) 0.038(4) -0.004(3) 0.003(3) -0.008(3) 
C6B 0.045(4) 0.036(4) 0.048(4) -0.013(3) 0.005(3) -0.014(3) 
C7B 0.050(4) 0.052(4) 0.046(4) -0.018(4) -0.001(3) -0.016(3) 
C8B 0.041(4) 0.035(4) 0.041(4) -0.007(3) -0.002(3) -0.004(3) 
C8BA 0.040(4) 0.050(4) 0.041(4) -0.011(3) -0.003(3) -0.022(3) 
C9B 0.035(4) 0.039(4) 0.058(4) -0.011(4) -0.012(4) -0.011(3) 
C10B 0.050(4) 0.054(5) 0.060(4) -0.019(4) -0.012(4) -0.006(4) 
C11B 0.064(5) 0.058(5) 0.102(6) -0.030(5) -0.024(5) 0.002(5) 
C12B 0.092(7) 0.038(5) 0.106(7) -0.005(5) -0.063(6) 0.004(5) 
C13B 0.085(6) 0.041(5) 0.072(5) 0.004(4) -0.032(5) -0.018(4) 
C14B 0.058(4) 0.042(4) 0.056(4) -0.002(4) -0.016(4) -0.018(4) 
C15B 0.042(4) 0.035(4) 0.047(4) -0.003(3) -0.012(3) -0.009(3) 
C16B 0.057(4) 0.046(4) 0.053(4) -0.001(3) -0.016(3) -0.015(4) 
C17B 0.073(5) 0.048(5) 0.081(5) -0.007(4) -0.024(4) -0.023(4) 
C18B 0.068(5) 0.069(6) 0.071(5) 0.010(4) -0.022(4) -0.038(4) 
C19B 0.057(5) 0.072(5) 0.051(4) 0.004(4) -0.005(3) -0.023(4) 
C20B 0.055(5) 0.050(4) 0.045(4) -0.004(3) -0.013(3) -0.013(4) 
C21B 0.039(4) 0.040(4) 0.040(4) -0.006(3) -0.002(3) -0.009(3) 
C22B 0.042(4) 0.052(4) 0.050(4) -0.015(3) 0.001(3) -0.011(3) 
C23B 0.061(5) 0.053(4) 0.053(4) -0.010(3) -0.015(4) -0.018(4) 
C24B 0.046(5) 0.090(5) 0.051(4) -0.016(4) -0.006(3) -0.027(4) 
C25B 0.039(4) 0.089(5) 0.050(4) -0.020(4) 0.001(3) -0.007(4) 
C26B 0.051(4) 0.051(4) 0.048(4) -0.013(3) -0.011(3) -0.008(4) 
C27B 0.043(4) 0.043(4) 0.039(4) -0.008(3) 0.001(3) -0.016(3) 
C28B 0.079(5) 0.059(4) 0.039(4) 0.002(3) -0.013(4) -0.027(4) 
C29B 0.087(5) 0.066(5) 0.041(4) 0.003(4) -0.021(4) -0.034(4) 
C30B 0.066(5) 0.065(5) 0.060(4) 0.008(4) -0.025(4) -0.017(4) 
C31B 0.058(4) 0.057(4) 0.060(4) -0.010(4) -0.008(4) -0.016(4) 
C32B 0.053(4) 0.054(4) 0.046(4) -0.006(4) -0.015(3) -0.008(3) 
C33B 0.055(4) 0.045(4) 0.044(4) -0.007(3) 0.001(3) -0.014(3) 
C34B 0.074(4) 0.066(4) 0.042(4) -0.003(3) -0.002(3) -0.025(4) 
C35B 0.074(4) 0.056(4) 0.046(4) -0.017(3) 0.008(3) -0.019(3) 
C36B 0.076(5) 0.058(4) 0.050(4) -0.011(3) 0.009(3) -0.022(4) 
C37B 0.055(4) 0.038(4) 0.052(4) -0.007(3) 0.004(3) -0.016(3) 
C38B 0.066(5) 0.073(5) 0.080(5) -0.006(4) -0.002(4) -0.034(4) 
C39B 0.075(5) 0.058(4) 0.060(4) -0.007(4) 0.001(4) -0.020(4) 
C40B 0.081(5) 0.043(4) 0.068(4) -0.011(3) 0.004(4) -0.025(3) 
C41B 0.051(4) 0.050(4) 0.039(4) -0.009(3) -0.003(3) -0.017(3) 
C42B 0.059(4) 0.067(4) 0.060(4) -0.012(4) -0.021(3) -0.009(4) 
C43B 0.066(4) 0.058(4) 0.044(4) -0.010(3) 0.000(3) -0.021(3) 
C44B 0.078(4) 0.073(4) 0.047(4) -0.019(3) -0.012(3) -0.027(4) 
 
_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 
C1A C2A 1.394(6) . yes 
C1A C8AA 1.439(6) . yes 
C1A C9A 1.491(7) . yes 
C2A C3A 1.424(7) . yes 
C2A C15A 1.486(7) . yes 
C3A C4A 1.374(6) . yes 
C3A C21A 1.501(7) . yes 
C4A C4AA 1.452(6) . yes 
C4A C27A 1.486(7) . yes 
C4AA C8AA 1.431(7) . yes 
C4AA C5A 1.461(6) . yes 
C5A C6A 1.401(6) . yes 
C5A C33A 1.574(6) . yes 
C6A C7A 1.414(6) . yes 
C6A C37A 1.565(6) . yes 
C7A C8A 1.349(6) . yes 
C7A H7A 0.95 . ? 
C8A C8AA 1.460(6) . yes 
C8A C41A 1.565(7) . yes 
C9A C14A 1.384(7) . yes 
C9A C10A 1.390(7) . yes 
C10A C11A 1.385(7) . yes 
C10A H10A 0.95 . ? 
C11A C12A 1.377(7) . yes 
C11A H11A 0.95 . ? 
C12A C13A 1.379(7) . yes 
C12A H12A 0.95 . ? 
C13A C14A 1.393(7) . yes 
C13A H13A 0.95 . ? 
C14A H14A 0.95 . ? 
C15A C20A 1.376(6) . yes 
C15A C16A 1.378(6) . yes 
C16A C17A 1.392(7) . yes 
C16A H16A 0.95 . ? 
C17A C18A 1.358(7) . yes 
C17A H17A 0.95 . ? 
C18A C19A 1.373(7) . yes 
C18A H18A 0.95 . ? 
C19A C20A 1.382(7) . yes 
C19A H19A 0.95 . ? 
C20A H20A 0.95 . ? 
C21A C26A 1.368(6) . yes 
C21A C22A 1.381(6) . yes 
C22A C23A 1.378(6) . yes 
C22A H22A 0.95 . ? 
C23A C24A 1.366(6) . yes 
C23A H23A 0.95 . ? 
C24A C25A 1.378(6) . yes 
C24A H24A 0.95 . ? 
C25A C26A 1.388(6) . yes 
C25A H25A 0.95 . ? 
C26A H26A 0.95 . ? 
C27A C28A 1.389(6) . yes 
C27A C32A 1.391(6) . yes 
C28A C29A 1.388(7) . yes 
C28A H28A 0.95 . ? 
C29A C30A 1.378(7) . yes 
C29A H29A 0.95 . ? 
C30A C31A 1.379(6) . yes 
C30A H30A 0.95 . ? 
C31A C32A 1.380(7) . yes 
C31A H31A 0.95 . ? 
C32A H32A 0.95 . ? 
C33A C34A 1.545(7) . yes 
C33A C36A 1.547(6) . yes 
C33A C35A 1.550(6) . yes 
C34A H34A 0.98 . ? 
C34A H34B 0.98 . ? 
C34A H34C 0.98 . ? 
C35A H35A 0.98 . ? 
C35A H35B 0.98 . ? 
C35A H35C 0.98 . ? 
C36A H36A 0.98 . ? 
C36A H36B 0.98 . ? 
C36A H36C 0.98 . ? 
C37A C39A 1.520(7) . yes 
C37A C38A 1.531(6) . yes 
C37A C40A 1.561(6) . yes 
C38A H38A 0.98 . ? 
C38A H38B 0.98 . ? 
C38A H38C 0.98 . ? 
C39A H39A 0.98 . ? 
C39A H39B 0.98 . ? 
C39A H39C 0.98 . ? 
C40A H40A 0.98 . ? 
C40A H40B 0.98 . ? 
C40A H40C 0.98 . ? 
C41A C43A 1.522(6) . yes 
C41A C44A 1.556(6) . yes 
C41A C42A 1.558(7) . yes 
C42A H42A 0.98 . ? 
C42A H42B 0.98 . ? 
C42A H42C 0.98 . ? 
C43A H43A 0.98 . ? 
C43A H43B 0.98 . ? 
C43A H43C 0.98 . ? 
C44A H44A 0.98 . ? 
C44A H44B 0.98 . ? 
C44A H44C 0.98 . ? 
C1B C2B 1.392(6) . yes 
C1B C8BA 1.454(7) . yes 
C1B C9B 1.476(6) . yes 
C2B C3B 1.431(6) . yes 
C2B C15B 1.493(7) . yes 
C3B C4B 1.379(6) . yes 
C3B C21B 1.511(6) . yes 
C4B C4BA 1.447(6) . yes 
C4B C27B 1.477(6) . yes 
C4BA C8BA 1.422(6) . yes 
C4BA C5B 1.481(7) . yes 
C5B C6B 1.397(6) . yes 
C5B C33B 1.572(6) . yes 
C6B C7B 1.412(6) . yes 
C6B C37B 1.547(7) . yes 
C7B C8B 1.374(7) . yes 
C7B H7B 0.95 . ? 
C8B C8BA 1.458(6) . yes 
C8B C41B 1.563(6) . yes 
C9B C10B 1.386(6) . yes 
C9B C14B 1.402(7) . yes 
C10B C11B 1.362(7) . yes 
C10B H10B 0.95 . ? 
C11B C12B 1.382(8) . yes 
C11B H11B 0.95 . ? 
C12B C13B 1.381(8) . yes 
C12B H12B 0.95 . ? 
C13B C14B 1.379(7) . yes 
C13B H13B 0.95 . ? 
C14B H14B 0.95 . ? 
C15B C20B 1.381(6) . yes 
C15B C16B 1.384(6) . yes 
C16B C17B 1.388(7) . yes 
C16B H16B 0.95 . ? 
C17B C18B 1.365(7) . yes 
C17B H17B 0.95 . ? 
C18B C19B 1.377(7) . yes 
C18B H18B 0.95 . ? 
C19B C20B 1.397(7) . yes 
C19B H19B 0.95 . ? 
C20B H20B 0.95 . ? 
C21B C26B 1.366(6) . yes 
C21B C22B 1.385(6) . yes 
C22B C23B 1.386(6) . yes 
C22B H22B 0.95 . ? 
C23B C24B 1.352(6) . yes 
C23B H23B 0.95 . ? 
C24B C25B 1.377(6) . yes 
C24B H24B 0.95 . ? 
C25B C26B 1.392(6) . yes 
C25B H25B 0.95 . ? 
C26B H26B 0.95 . ? 
C27B C32B 1.391(6) . yes 
C27B C28B 1.405(6) . yes 
C28B C29B 1.378(6) . yes 
C28B H28B 0.95 . ? 
C29B C30B 1.371(7) . yes 
C29B H29B 0.95 . ? 
C30B C31B 1.375(6) . yes 
C30B H30B 0.95 . ? 
C31B C32B 1.380(6) . yes 
C31B H31B 0.95 . ? 
C32B H32B 0.95 . ? 
C33B C34B 1.543(6) . yes 
C33B C35B 1.552(6) . yes 
C33B C36B 1.556(6) . yes 
C34B H34D 0.98 . ? 
C34B H34E 0.98 . ? 
C34B H34F 0.98 . ? 
C35B H35D 0.98 . ? 
C35B H35E 0.98 . ? 
C35B H35F 0.98 . ? 
C36B H36D 0.98 . ? 
C36B H36E 0.98 . ? 
C36B H36F 0.98 . ? 
C37B C38B 1.530(6) . yes 
C37B C39B 1.536(6) . yes 
C37B C40B 1.555(6) . yes 
C38B H38D 0.98 . ? 
C38B H38E 0.98 . ? 
C38B H38F 0.98 . ? 
C39B H39D 0.98 . ? 
C39B H39E 0.98 . ? 
C39B H39F 0.98 . ? 
C40B H40D 0.98 . ? 
C40B H40E 0.98 . ? 
C40B H40F 0.98 . ? 
C41B C43B 1.532(6) . yes 
C41B C42B 1.547(6) . yes 
C41B C44B 1.552(6) . yes 
C42B H42D 0.98 . ? 
C42B H42E 0.98 . ? 
C42B H42F 0.98 . ? 
C43B H43D 0.98 . ? 
C43B H43E 0.98 . ? 
C43B H43F 0.98 . ? 
C44B H44D 0.98 . ? 
C44B H44E 0.98 . ? 
C44B H44F 0.98 . ? 
 
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 
C2A C1A C8AA 119.7(5) . . yes 
C2A C1A C9A 118.3(5) . . yes 
C8AA C1A C9A 121.0(5) . . yes 
C1A C2A C3A 119.0(5) . . yes 
C1A C2A C15A 121.1(5) . . yes 
C3A C2A C15A 119.6(5) . . yes 
C4A C3A C2A 120.8(5) . . yes 
C4A C3A C21A 123.2(5) . . yes 
C2A C3A C21A 115.9(5) . . yes 
C3A C4A C4AA 120.6(5) . . yes 
C3A C4A C27A 119.9(5) . . yes 
C4AA C4A C27A 118.5(5) . . yes 
C8AA C4AA C4A 116.0(5) . . yes 
C8AA C4AA C5A 121.3(5) . . yes 
C4A C4AA C5A 122.7(5) . . yes 
C6A C5A C4AA 114.7(4) . . yes 
C6A C5A C33A 125.5(5) . . yes 
C4AA C5A C33A 118.2(4) . . yes 
C5A C6A C7A 116.9(5) . . yes 
C5A C6A C37A 131.3(5) . . yes 
C7A C6A C37A 111.7(4) . . yes 
C8A C7A C6A 128.4(5) . . yes 
C8A C7A H7A 115.8(3) . . ? 
C6A C7A H7A 115.8(3) . . ? 
C7A C8A C8AA 115.7(5) . . yes 
C7A C8A C41A 118.4(4) . . yes 
C8AA C8A C41A 124.7(5) . . yes 
C4AA C8AA C1A 117.9(4) . . yes 
C4AA C8AA C8A 115.7(5) . . yes 
C1A C8AA C8A 126.4(5) . . yes 
C14A C9A C10A 117.0(6) . . yes 
C14A C9A C1A 126.8(6) . . yes 
C10A C9A C1A 115.9(6) . . yes 
C11A C10A C9A 122.9(6) . . yes 
C11A C10A H10A 118.5(4) . . ? 
C9A C10A H10A 118.5(4) . . ? 
C12A C11A C10A 118.9(6) . . yes 
C12A C11A H11A 120.6(4) . . ? 
C10A C11A H11A 120.6(4) . . ? 
C11A C12A C13A 119.6(7) . . yes 
C11A C12A H12A 120.2(4) . . ? 
C13A C12A H12A 120.2(4) . . ? 
C12A C13A C14A 120.8(6) . . yes 
C12A C13A H13A 119.6(4) . . ? 
C14A C13A H13A 119.6(4) . . ? 
C9A C14A C13A 120.7(6) . . yes 
C9A C14A H14A 119.6(4) . . ? 
C13A C14A H14A 119.6(4) . . ? 
C20A C15A C16A 117.7(5) . . yes 
C20A C15A C2A 119.0(5) . . yes 
C16A C15A C2A 123.3(5) . . yes 
C15A C16A C17A 120.7(6) . . yes 
C15A C16A H16A 119.7(4) . . ? 
C17A C16A H16A 119.7(4) . . ? 
C18A C17A C16A 120.1(6) . . yes 
C18A C17A H17A 119.9(4) . . ? 
C16A C17A H17A 119.9(4) . . ? 
C17A C18A C19A 120.4(6) . . yes 
C17A C18A H18A 119.8(4) . . ? 
C19A C18A H18A 119.8(4) . . ? 
C18A C19A C20A 118.9(6) . . yes 
C18A C19A H19A 120.6(4) . . ? 
C20A C19A H19A 120.6(4) . . ? 
C15A C20A C19A 122.1(6) . . yes 
C15A C20A H20A 118.9(4) . . ? 
C19A C20A H20A 118.9(4) . . ? 
C26A C21A C22A 118.2(5) . . yes 
C26A C21A C3A 122.1(5) . . yes 
C22A C21A C3A 119.6(5) . . yes 
C23A C22A C21A 121.4(5) . . yes 
C23A C22A H22A 119.3(3) . . ? 
C21A C22A H22A 119.3(3) . . ? 
C24A C23A C22A 119.8(5) . . yes 
C24A C23A H23A 120.1(3) . . ? 
C22A C23A H23A 120.1(3) . . ? 
C23A C24A C25A 119.8(5) . . yes 
C23A C24A H24A 120.1(3) . . ? 
C25A C24A H24A 120.1(3) . . ? 
C24A C25A C26A 119.8(5) . . yes 
C24A C25A H25A 120.1(3) . . ? 
C26A C25A H25A 120.1(3) . . ? 
C21A C26A C25A 121.0(5) . . yes 
C21A C26A H26A 119.5(3) . . ? 
C25A C26A H26A 119.5(3) . . ? 
C28A C27A C32A 116.7(5) . . yes 
C28A C27A C4A 124.2(5) . . yes 
C32A C27A C4A 118.8(5) . . yes 
C29A C28A C27A 121.5(5) . . yes 
C29A C28A H28A 119.3(3) . . ? 
C27A C28A H28A 119.3(3) . . ? 
C30A C29A C28A 120.7(5) . . yes 
C30A C29A H29A 119.6(4) . . ? 
C28A C29A H29A 119.6(3) . . ? 
C29A C30A C31A 118.5(6) . . yes 
C29A C30A H30A 120.8(4) . . ? 
C31A C30A H30A 120.8(4) . . ? 
C30A C31A C32A 120.7(5) . . yes 
C30A C31A H31A 119.6(4) . . ? 
C32A C31A H31A 119.6(3) . . ? 
C31A C32A C27A 121.8(5) . . yes 
C31A C32A H32A 119.1(3) . . ? 
C27A C32A H32A 119.1(3) . . ? 
C34A C33A C36A 109.0(5) . . yes 
C34A C33A C35A 108.0(4) . . yes 
C36A C33A C35A 101.9(4) . . yes 
C34A C33A C5A 119.0(4) . . yes 
C36A C33A C5A 108.3(4) . . yes 
C35A C33A C5A 109.2(4) . . yes 
C33A C34A H34A 109.5(3) . . ? 
C33A C34A H34B 109.5(3) . . ? 
H34A C34A H34B 109.5 . . ? 
C33A C34A H34C 109.5(3) . . ? 
H34A C34A H34C 109.5 . . ? 
H34B C34A H34C 109.5 . . ? 
C33A C35A H35A 109.5(3) . . ? 
C33A C35A H35B 109.5(3) . . ? 
H35A C35A H35B 109.5 . . ? 
C33A C35A H35C 109.5(3) . . ? 
H35A C35A H35C 109.5 . . ? 
H35B C35A H35C 109.5 . . ? 
C33A C36A H36A 109.5(2) . . ? 
C33A C36A H36B 109.5(3) . . ? 
H36A C36A H36B 109.5 . . ? 
C33A C36A H36C 109.5(3) . . ? 
H36A C36A H36C 109.5 . . ? 
H36B C36A H36C 109.5 . . ? 
C39A C37A C38A 110.2(5) . . yes 
C39A C37A C40A 103.4(5) . . yes 
C38A C37A C40A 108.2(4) . . yes 
C39A C37A C6A 116.7(4) . . yes 
C38A C37A C6A 110.6(5) . . yes 
C40A C37A C6A 107.2(4) . . yes 
C37A C38A H38A 109.5(3) . . ? 
C37A C38A H38B 109.5(3) . . ? 
H38A C38A H38B 109.5 . . ? 
C37A C38A H38C 109.5(3) . . ? 
H38A C38A H38C 109.5 . . ? 
H38B C38A H38C 109.5 . . ? 
C37A C39A H39A 109.5(3) . . ? 
C37A C39A H39B 109.5(3) . . ? 
H39A C39A H39B 109.5 . . ? 
C37A C39A H39C 109.5(3) . . ? 
H39A C39A H39C 109.5 . . ? 
H39B C39A H39C 109.5 . . ? 
C37A C40A H40A 109.5(3) . . ? 
C37A C40A H40B 109.5(3) . . ? 
H40A C40A H40B 109.5 . . ? 
C37A C40A H40C 109.5(3) . . ? 
H40A C40A H40C 109.5 . . ? 
H40B C40A H40C 109.5 . . ? 
C43A C41A C44A 104.8(4) . . yes 
C43A C41A C42A 112.0(5) . . yes 
C44A C41A C42A 104.8(4) . . yes 
C43A C41A C8A 111.5(5) . . yes 
C44A C41A C8A 110.5(5) . . yes 
C42A C41A C8A 112.7(4) . . yes 
C41A C42A H42A 109.5(3) . . ? 
C41A C42A H42B 109.5(3) . . ? 
H42A C42A H42B 109.5 . . ? 
C41A C42A H42C 109.5(3) . . ? 
H42A C42A H42C 109.5 . . ? 
H42B C42A H42C 109.5 . . ? 
C41A C43A H43A 109.5(3) . . ? 
C41A C43A H43B 109.5(3) . . ? 
H43A C43A H43B 109.5 . . ? 
C41A C43A H43C 109.5(3) . . ? 
H43A C43A H43C 109.5 . . ? 
H43B C43A H43C 109.5 . . ? 
C41A C44A H44A 109.5(3) . . ? 
C41A C44A H44B 109.5(3) . . ? 
H44A C44A H44B 109.5 . . ? 
C41A C44A H44C 109.5(3) . . ? 
H44A C44A H44C 109.5 . . ? 
H44B C44A H44C 109.5 . . ? 
C2B C1B C8BA 119.2(5) . . yes 
C2B C1B C9B 117.1(5) . . yes 
C8BA C1B C9B 122.3(5) . . yes 
C1B C2B C3B 120.1(5) . . yes 
C1B C2B C15B 121.9(5) . . yes 
C3B C2B C15B 117.9(5) . . yes 
C4B C3B C2B 120.4(5) . . yes 
C4B C3B C21B 123.4(5) . . yes 
C2B C3B C21B 116.0(5) . . yes 
C3B C4B C4BA 119.9(5) . . yes 
C3B C4B C27B 118.6(5) . . yes 
C4BA C4B C27B 120.8(5) . . yes 
C8BA C4BA C4B 118.0(5) . . yes 
C8BA C4BA C5B 121.5(5) . . yes 
C4B C4BA C5B 120.3(5) . . yes 
C6B C5B C4BA 114.2(4) . . yes 
C6B C5B C33B 126.8(5) . . yes 
C4BA C5B C33B 116.9(4) . . yes 
C5B C6B C7B 117.1(5) . . yes 
C5B C6B C37B 129.5(5) . . yes 
C7B C6B C37B 113.2(4) . . yes 
C8B C7B C6B 128.4(5) . . yes 
C8B C7B H7B 115.8(3) . . ? 
C6B C7B H7B 115.8(3) . . ? 
C7B C8B C8BA 114.7(5) . . yes 
C7B C8B C41B 116.6(4) . . yes 
C8BA C8B C41B 127.7(5) . . yes 
C4BA C8BA C1B 117.5(4) . . yes 
C4BA C8BA C8B 117.0(5) . . yes 
C1B C8BA C8B 125.4(5) . . yes 
C10B C9B C14B 116.8(6) . . yes 
C10B C9B C1B 118.1(6) . . yes 
C14B C9B C1B 124.7(5) . . yes 
C11B C10B C9B 122.4(6) . . yes 
C11B C10B H10B 118.8(4) . . ? 
C9B C10B H10B 118.8(4) . . ? 
C10B C11B C12B 120.5(7) . . yes 
C10B C11B H11B 119.8(4) . . ? 
C12B C11B H11B 119.8(5) . . ? 
C13B C12B C11B 118.7(7) . . yes 
C13B C12B H12B 120.6(5) . . ? 
C11B C12B H12B 120.6(5) . . ? 
C14B C13B C12B 120.6(7) . . yes 
C14B C13B H13B 119.7(4) . . ? 
C12B C13B H13B 119.7(5) . . ? 
C13B C14B C9B 121.0(6) . . yes 
C13B C14B H14B 119.5(4) . . ? 
C9B C14B H14B 119.5(4) . . ? 
C20B C15B C16B 118.3(5) . . yes 
C20B C15B C2B 118.0(5) . . yes 
C16B C15B C2B 123.5(6) . . yes 
C15B C16B C17B 120.1(6) . . yes 
C15B C16B H16B 119.9(4) . . ? 
C17B C16B H16B 119.9(4) . . ? 
C18B C17B C16B 121.0(6) . . yes 
C18B C17B H17B 119.5(4) . . ? 
C16B C17B H17B 119.5(4) . . ? 
C17B C18B C19B 120.0(6) . . yes 
C17B C18B H18B 120.0(4) . . ? 
C19B C18B H18B 120.0(4) . . ? 
C18B C19B C20B 119.0(6) . . yes 
C18B C19B H19B 120.5(4) . . ? 
C20B C19B H19B 120.5(4) . . ? 
C15B C20B C19B 121.6(5) . . yes 
C15B C20B H20B 119.2(3) . . ? 
C19B C20B H20B 119.2(4) . . ? 
C26B C21B C22B 119.0(5) . . yes 
C26B C21B C3B 122.1(5) . . yes 
C22B C21B C3B 118.7(5) . . yes 
C21B C22B C23B 120.1(5) . . yes 
C21B C22B H22B 120.0(3) . . ? 
C23B C22B H22B 120.0(3) . . ? 
C24B C23B C22B 120.7(5) . . yes 
C24B C23B H23B 119.6(3) . . ? 
C22B C23B H23B 119.6(3) . . ? 
C23B C24B C25B 119.8(5) . . yes 
C23B C24B H24B 120.1(3) . . ? 
C25B C24B H24B 120.1(3) . . ? 
C24B C25B C26B 119.8(5) . . yes 
C24B C25B H25B 120.1(3) . . ? 
C26B C25B H25B 120.1(3) . . ? 
C21B C26B C25B 120.6(5) . . yes 
C21B C26B H26B 119.7(3) . . ? 
C25B C26B H26B 119.7(3) . . ? 
C32B C27B C28B 116.4(5) . . yes 
C32B C27B C4B 119.6(4) . . yes 
C28B C27B C4B 123.7(5) . . yes 
C29B C28B C27B 121.0(5) . . yes 
C29B C28B H28B 119.5(3) . . ? 
C27B C28B H28B 119.5(3) . . ? 
C30B C29B C28B 121.0(5) . . yes 
C30B C29B H29B 119.5(3) . . ? 
C28B C29B H29B 119.5(3) . . ? 
C29B C30B C31B 119.4(5) . . yes 
C29B C30B H30B 120.3(3) . . ? 
C31B C30B H30B 120.3(4) . . ? 
C30B C31B C32B 119.9(5) . . yes 
C30B C31B H31B 120.1(4) . . ? 
C32B C31B H31B 120.1(3) . . ? 
C31B C32B C27B 122.3(5) . . yes 
C31B C32B H32B 118.8(3) . . ? 
C27B C32B H32B 118.8(3) . . ? 
C34B C33B C35B 108.1(4) . . yes 
C34B C33B C36B 107.9(5) . . yes 
C35B C33B C36B 102.1(4) . . yes 
C34B C33B C5B 120.9(4) . . yes 
C35B C33B C5B 109.6(4) . . yes 
C36B C33B C5B 106.5(4) . . yes 
C33B C34B H34D 109.5(3) . . ? 
C33B C34B H34E 109.5(3) . . ? 
H34D C34B H34E 109.5 . . ? 
C33B C34B H34F 109.5(3) . . ? 
H34D C34B H34F 109.5 . . ? 
H34E C34B H34F 109.5 . . ? 
C33B C35B H35D 109.5(3) . . ? 
C33B C35B H35E 109.5(3) . . ? 
H35D C35B H35E 109.5 . . ? 
C33B C35B H35F 109.5(3) . . ? 
H35D C35B H35F 109.5 . . ? 
H35E C35B H35F 109.5 . . ? 
C33B C36B H36D 109.5(2) . . ? 
C33B C36B H36E 109.5(3) . . ? 
H36D C36B H36E 109.5 . . ? 
C33B C36B H36F 109.5(3) . . ? 
H36D C36B H36F 109.5 . . ? 
H36E C36B H36F 109.5 . . ? 
C38B C37B C39B 109.5(5) . . yes 
C38B C37B C6B 112.2(5) . . yes 
C39B C37B C6B 117.0(4) . . yes 
C38B C37B C40B 108.3(4) . . yes 
C39B C37B C40B 102.6(4) . . yes 
C6B C37B C40B 106.3(4) . . yes 
C37B C38B H38D 109.5(3) . . ? 
C37B C38B H38E 109.5(3) . . ? 
H38D C38B H38E 109.5 . . ? 
C37B C38B H38F 109.5(3) . . ? 
H38D C38B H38F 109.5 . . ? 
H38E C38B H38F 109.5 . . ? 
C37B C39B H39D 109.5(3) . . ? 
C37B C39B H39E 109.5(3) . . ? 
H39D C39B H39E 109.5 . . ? 
C37B C39B H39F 109.5(3) . . ? 
H39D C39B H39F 109.5 . . ? 
H39E C39B H39F 109.5 . . ? 
C37B C40B H40D 109.5(3) . . ? 
C37B C40B H40E 109.5(3) . . ? 
H40D C40B H40E 109.5 . . ? 
C37B C40B H40F 109.5(3) . . ? 
H40D C40B H40F 109.5 . . ? 
H40E C40B H40F 109.5 . . ? 
C43B C41B C42B 111.9(5) . . yes 
C43B C41B C44B 104.6(4) . . yes 
C42B C41B C44B 104.6(4) . . yes 
C43B C41B C8B 110.6(4) . . yes 
C42B C41B C8B 113.0(4) . . yes 
C44B C41B C8B 111.7(4) . . yes 
C41B C42B H42D 109.5(3) . . ? 
C41B C42B H42E 109.5(2) . . ? 
H42D C42B H42E 109.5 . . ? 
C41B C42B H42F 109.5(3) . . ? 
H42D C42B H42F 109.5 . . ? 
H42E C42B H42F 109.5 . . ? 
C41B C43B H43D 109.5(2) . . ? 
C41B C43B H43E 109.5(3) . . ? 
H43D C43B H43E 109.5 . . ? 
C41B C43B H43F 109.5(3) . . ? 
H43D C43B H43F 109.5 . . ? 
H43E C43B H43F 109.5 . . ? 
C41B C44B H44D 109.5(3) . . ? 
C41B C44B H44E 109.5(3) . . ? 
H44D C44B H44E 109.5 . . ? 
C41B C44B H44F 109.5(3) . . ? 
H44D C44B H44F 109.5 . . ? 
H44E C44B H44F 109.5 . . ? 
 
_cod_database_code 5000398
_journal_paper_doi 10.1021/ja011453m