#------------------------------------------------------------------------------
#$Date: 2025-08-20 20:34:49 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301835 $
#$URL: svn://www.crystallography.net/cod/cif/4/13/32/4133249.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_4133249
loop_
_publ_author_name
'Rösel, Sören'
'Becker, Jonathan'
'Allen, Wesley D.'
'Schreiner, Peter R.'
_publ_section_title
;
 Probing the Delicate Balance between Pauli Repulsion and London
 Dispersion with Triphenylmethyl Derivatives.
;
_journal_issue                   43
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14421
_journal_page_last               14432
_journal_paper_doi               10.1021/jacs.8b09145
_journal_volume                  140
_journal_year                    2018
_chemical_absolute_configuration nd
_chemical_formula_sum            'C37 H52'
_chemical_formula_weight         496.78
_space_group_crystal_system      trigonal
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   23.2294(11)
_cell_length_b                   23.2294(11)
_cell_length_c                   10.0567(5)
_cell_measurement_reflns_used    9663
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.10
_cell_measurement_theta_min      3.81
_cell_volume                     4699.6(4)
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            82852
_diffrn_reflns_point_group_measured_fraction_full 0.874
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.469
_diffrn_reflns_theta_min         2.196
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  0.7541
_exptl_absorpt_correction_T_min  0.4657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.725
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
; 
 Flack x determined using 3069 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.5(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1041
_refine_ls_number_reflns         11262
_refine_ls_number_restraints     4058
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1093P)²+2.9746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2068
_refine_ls_wR_factor_ref         0.2210
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_full    0.750
_reflns_Friedel_fraction_max     0.752
_reflns_number_gt                9376
_reflns_number_total             11262
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            D18011.cif
_cod_data_source_block           D18011
_cod_original_cell_volume        4699.6(5)
_cod_database_code               4133249
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.746
_shelx_estimated_absorpt_t_max   0.972
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.333333 0.666667 0.3055(7) 0.0271(14) Uani 1 3 d DS TU P . .
H1 H 0.333333 0.666666 0.206053 0.033 Uiso 1 3 calc R U P . .
C2 C 0.29332(19) 0.59369(19) 0.3488(4) 0.0274(8) Uani 1 1 d D U . . .
C3 C 0.3119(2) 0.5669(2) 0.4510(4) 0.0300(8) Uani 1 1 d D U . . .
H3 H 0.352232 0.594332 0.497163 0.036 Uiso 1 1 calc R U . . .
C4 C 0.2725(2) 0.4994(2) 0.4888(4) 0.0331(9) Uani 1 1 d D U . . .
C5 C 0.2138(2) 0.4609(2) 0.4194(5) 0.0368(10) Uani 1 1 d D U . . .
H5 H 0.186619 0.415407 0.442728 0.044 Uiso 1 1 calc R U . . .
C6 C 0.1933(2) 0.4869(2) 0.3161(5) 0.0361(10) Uani 1 1 d D U . . .
C7 C 0.2338(2) 0.5530(2) 0.2808(5) 0.0329(9) Uani 1 1 d D U . . .
H7 H 0.220991 0.571008 0.209428 0.039 Uiso 1 1 calc R U . . .
C8 C 0.2966(3) 0.4723(2) 0.5982(5) 0.0407(11) Uani 1 1 d D U . . .
H8 H 0.315093 0.506597 0.670097 0.049 Uiso 1 1 calc R U . . .
C9 C 0.3534(3) 0.4625(3) 0.5487(7) 0.0565(14) Uani 1 1 d D U . . .
H9A H 0.373874 0.452879 0.624340 0.085 Uiso 1 1 calc R U . . .
H9B H 0.386855 0.503027 0.504010 0.085 Uiso 1 1 calc R U . . .
H9C H 0.335927 0.425221 0.485928 0.085 Uiso 1 1 calc R U . . .
C10 C 0.2422(3) 0.4082(3) 0.6604(7) 0.0544(14) Uani 1 1 d D U . . .
H10A H 0.260281 0.396548 0.737202 0.082 Uiso 1 1 calc R U . . .
H10B H 0.225851 0.372340 0.594659 0.082 Uiso 1 1 calc R U . . .
H10C H 0.205539 0.414674 0.689377 0.082 Uiso 1 1 calc R U . . .
C11 C 0.1277(2) 0.4444(2) 0.2447(6) 0.0452(12) Uani 1 1 d D U . . .
H11 H 0.124916 0.471489 0.170450 0.054 Uiso 1 1 calc R U . . .
C12 C 0.1234(4) 0.3824(3) 0.1841(7) 0.0628(16) Uani 1 1 d D U . . .
H12A H 0.080330 0.356274 0.139850 0.094 Uiso 1 1 calc R U . . .
H12B H 0.127876 0.355713 0.254383 0.094 Uiso 1 1 calc R U . . .
H12C H 0.159197 0.395409 0.119051 0.094 Uiso 1 1 calc R U . . .
C13 C 0.0688(3) 0.4260(3) 0.3379(7) 0.0626(16) Uani 1 1 d D U . . .
H13A H 0.027132 0.399767 0.288995 0.094 Uiso 1 1 calc R U . . .
H13B H 0.071073 0.466658 0.371641 0.094 Uiso 1 1 calc R U . . .
H13C H 0.070560 0.399830 0.412587 0.094 Uiso 1 1 calc R U . . .
C21 C 0.333333 0.666667 0.8049(8) 0.0355(16) Uani 1 3 d DS TU P . .
H21 H 0.333334 0.666666 0.705508 0.043 Uiso 1 3 calc R U P . .
C22 C 0.3684(2) 0.6289(2) 0.8468(5) 0.0345(9) Uani 1 1 d D U . . .
C23 C 0.3465(2) 0.5830(2) 0.9482(5) 0.0364(10) Uani 1 1 d D U . . .
H23 H 0.306872 0.573230 0.994200 0.044 Uiso 1 1 calc R U . . .
C24 C 0.3809(2) 0.5499(2) 0.9859(5) 0.0397(10) Uani 1 1 d D U . . .
C25 C 0.4393(3) 0.5659(3) 0.9177(5) 0.0430(11) Uani 1 1 d D U . . .
H25 H 0.463191 0.544079 0.940932 0.052 Uiso 1 1 calc R U . . .
C26 C 0.4635(2) 0.6131(2) 0.8163(5) 0.0396(10) Uani 1 1 d D U . . .
C27 C 0.4275(2) 0.6438(2) 0.7804(5) 0.0373(10) Uani 1 1 d D U . . .
H27 H 0.443025 0.675309 0.710036 0.045 Uiso 1 1 calc R U . . .
C28 C 0.3523(3) 0.4969(3) 1.0923(6) 0.0485(12) Uani 1 1 d D U . . .
H28 H 0.326215 0.508843 1.154341 0.058 Uiso 1 1 calc R U . . .
C29 C 0.3028(4) 0.4296(3) 1.0275(8) 0.076(2) Uani 1 1 d D U . . .
H29A H 0.278069 0.396895 1.097190 0.114 Uiso 1 1 calc R U . . .
H29B H 0.327297 0.413890 0.973435 0.114 Uiso 1 1 calc R U . . .
H29C H 0.271627 0.435256 0.970969 0.114 Uiso 1 1 calc R U . . .
C30 C 0.4033(3) 0.4908(3) 1.1747(6) 0.0612(16) Uani 1 1 d D U . . .
H30A H 0.381250 0.460469 1.249258 0.092 Uiso 1 1 calc R U . . .
H30B H 0.436120 0.534627 1.208907 0.092 Uiso 1 1 calc R U . . .
H30C H 0.425792 0.473254 1.119243 0.092 Uiso 1 1 calc R U . . .
C31 C 0.5290(3) 0.6332(3) 0.7464(6) 0.0481(12) Uani 1 1 d D U . . .
H31 H 0.531820 0.660906 0.667773 0.058 Uiso 1 1 calc R U . . .
C32 C 0.5871(3) 0.6762(3) 0.8362(7) 0.0623(16) Uani 1 1 d D U . . .
H32A H 0.628792 0.691015 0.787649 0.093 Uiso 1 1 calc R U . . .
H32B H 0.586047 0.650360 0.914249 0.093 Uiso 1 1 calc R U . . .
H32C H 0.584246 0.714955 0.865027 0.093 Uiso 1 1 calc R U . . .
C33 C 0.5336(3) 0.5741(3) 0.6946(7) 0.0540(14) Uani 1 1 d D U . . .
H33A H 0.575446 0.590058 0.645973 0.081 Uiso 1 1 calc R U . . .
H33B H 0.496153 0.547656 0.634886 0.081 Uiso 1 1 calc R U . . .
H33C H 0.532242 0.546482 0.769573 0.081 Uiso 1 1 calc R U . . .
C41 C 0.000000 0.000000 0.227(4) 0.023(4) Uani 0.53(3) 3 d DS TU P A 1
H41 H 0.000000 0.000000 0.326829 0.027 Uiso 0.53(3) 3 calc R U P A 1
C42 C 0.0457(9) 0.0731(6) 0.189(2) 0.0268(9) Uani 0.53(3) 1 d D U P A 1
C43 C 0.0306(7) 0.1024(7) 0.0845(19) 0.0268(9) Uani 0.53(3) 1 d D U P A 1
H43 H -0.009379 0.077072 0.035784 0.032 Uiso 0.53(3) 1 calc R U P A 1
C44 C 0.0738(6) 0.1693(6) 0.0500(14) 0.0268(9) Uani 0.53(3) 1 d D U P A 1
C45 C 0.1308(6) 0.2066(5) 0.1283(12) 0.0268(9) Uani 0.53(3) 1 d D U P A 1
H45 H 0.159366 0.252227 0.107741 0.032 Uiso 0.53(3) 1 calc R U P A 1
C46 C 0.1467(5) 0.1786(5) 0.2362(12) 0.0268(9) Uani 0.53(3) 1 d D U P A 1
C47 C 0.1032(6) 0.1117(5) 0.2647(15) 0.0268(9) Uani 0.53(3) 1 d D U P A 1
H47 H 0.112811 0.091716 0.337381 0.032 Uiso 0.53(3) 1 calc R U P A 1
C48 C 0.0557(11) 0.1990(12) -0.068(2) 0.034(4) Uani 0.53(3) 1 d D U P A 1
H48 H 0.038252 0.165240 -0.140646 0.041 Uiso 0.53(3) 1 calc R U P A 1
C49 C 0.0013(16) 0.214(2) -0.030(4) 0.043(4) Uani 0.53(3) 1 d D U P A 1
H49A H -0.016512 0.223584 -0.110110 0.065 Uiso 0.53(3) 1 calc R U P A 1
H49B H 0.019820 0.253308 0.028915 0.065 Uiso 0.53(3) 1 calc R U P A 1
H49C H -0.034526 0.176096 0.016870 0.065 Uiso 0.53(3) 1 calc R U P A 1
C50 C 0.1167(12) 0.2629(11) -0.122(2) 0.037(4) Uani 0.53(3) 1 d D U P A 1
H50A H 0.151749 0.253173 -0.146432 0.056 Uiso 0.53(3) 1 calc R U P A 1
H50B H 0.103494 0.278576 -0.200427 0.056 Uiso 0.53(3) 1 calc R U P A 1
H50C H 0.133343 0.297480 -0.053210 0.056 Uiso 0.53(3) 1 calc R U P A 1
C51 C 0.2090(6) 0.2168(7) 0.3222(14) 0.036(3) Uani 0.53(3) 1 d D U P A 1
H51 H 0.205308 0.188226 0.399750 0.043 Uiso 0.53(3) 1 calc R U P A 1
C52 C 0.2725(6) 0.2345(9) 0.2475(19) 0.067(4) Uani 0.53(3) 1 d D U P A 1
H52A H 0.310866 0.261867 0.304403 0.101 Uiso 0.53(3) 1 calc R U P A 1
H52B H 0.275013 0.259368 0.166892 0.101 Uiso 0.53(3) 1 calc R U P A 1
H52C H 0.272503 0.193685 0.223022 0.101 Uiso 0.53(3) 1 calc R U P A 1
C53 C 0.2141(9) 0.2805(8) 0.375(2) 0.056(4) Uani 0.53(3) 1 d D U P A 1
H53A H 0.256235 0.306302 0.422353 0.085 Uiso 0.53(3) 1 calc R U P A 1
H53B H 0.177026 0.269559 0.435509 0.085 Uiso 0.53(3) 1 calc R U P A 1
H53C H 0.212299 0.306770 0.300234 0.085 Uiso 0.53(3) 1 calc R U P A 1
C41A C 0.000000 0.000000 0.227(5) 0.023(5) Uani 0.47(3) 3 d DS TU P A 2
H41A H 0.000000 0.000000 0.326141 0.028 Uiso 0.47(3) 3 calc R U P A 2
C42A C 0.0480(9) 0.0709(7) 0.181(2) 0.0268(9) Uani 0.47(3) 1 d D U P A 2
C43A C 0.0374(8) 0.1020(8) 0.074(2) 0.0268(9) Uani 0.47(3) 1 d D U P A 2
H43A H -0.001840 0.078070 0.022497 0.032 Uiso 0.47(3) 1 calc R U P A 2
C44A C 0.0834(6) 0.1683(7) 0.0401(16) 0.0268(9) Uani 0.47(3) 1 d D U P A 2
C45A C 0.1409(6) 0.2009(6) 0.1129(13) 0.0268(9) Uani 0.47(3) 1 d D U P A 2
H45A H 0.172444 0.245569 0.091042 0.032 Uiso 0.47(3) 1 calc R U P A 2
C46A C 0.1542(6) 0.1703(6) 0.2176(13) 0.0268(9) Uani 0.47(3) 1 d D U P A 2
C47A C 0.1076(7) 0.1049(6) 0.2518(17) 0.0268(9) Uani 0.47(3) 1 d D U P A 2
H47A H 0.116384 0.083577 0.323119 0.032 Uiso 0.47(3) 1 calc R U P A 2
C48A C 0.0671(13) 0.2005(15) -0.074(3) 0.036(4) Uani 0.47(3) 1 d D U P A 2
H48A H 0.053319 0.168500 -0.150332 0.043 Uiso 0.47(3) 1 calc R U P A 2
C49A C 0.0078(18) 0.209(2) -0.044(5) 0.043(4) Uani 0.47(3) 1 d D U P A 2
H49D H -0.000395 0.230565 -0.118741 0.065 Uiso 0.47(3) 1 calc R U P A 2
H49E H 0.016774 0.235745 0.036440 0.065 Uiso 0.47(3) 1 calc R U P A 2
H49F H -0.031457 0.164810 -0.029278 0.065 Uiso 0.47(3) 1 calc R U P A 2
C50A C 0.1265(18) 0.2660(16) -0.125(4) 0.073(10) Uani 0.47(3) 1 d D U P A 2
H50D H 0.164016 0.259149 -0.144178 0.110 Uiso 0.47(3) 1 calc R U P A 2
H50E H 0.113739 0.280034 -0.206679 0.110 Uiso 0.47(3) 1 calc R U P A 2
H50F H 0.139533 0.300555 -0.057179 0.110 Uiso 0.47(3) 1 calc R U P A 2
C51A C 0.2203(7) 0.2079(8) 0.2865(19) 0.044(4) Uani 0.47(3) 1 d D U P A 2
H51A H 0.220861 0.180756 0.363294 0.053 Uiso 0.47(3) 1 calc R U P A 2
C52A C 0.2749(7) 0.2182(12) 0.190(2) 0.074(6) Uani 0.47(3) 1 d D U P A 2
H52D H 0.317932 0.240979 0.235486 0.110 Uiso 0.47(3) 1 calc R U P A 2
H52E H 0.275264 0.245324 0.114988 0.110 Uiso 0.47(3) 1 calc R U P A 2
H52F H 0.266651 0.175016 0.157224 0.110 Uiso 0.47(3) 1 calc R U P A 2
C53A C 0.2340(14) 0.2754(10) 0.338(3) 0.071(6) Uani 0.47(3) 1 d D U P A 2
H53D H 0.274191 0.295097 0.393400 0.107 Uiso 0.47(3) 1 calc R U P A 2
H53E H 0.196175 0.269539 0.391790 0.107 Uiso 0.47(3) 1 calc R U P A 2
H53F H 0.240412 0.304775 0.263050 0.107 Uiso 0.47(3) 1 calc R U P A 2
C61 C 0.000000 0.000000 0.715(2) 0.0253(18) Uani 0.531(14) 3 d DS TU P B 1
H61 H 0.000000 0.000000 0.814583 0.030 Uiso 0.531(14) 3 calc R U P B 1
C62 C 0.0737(5) 0.0257(6) 0.672(2) 0.0253(18) Uani 0.531(14) 1 d D U P B 1
C63 C 0.0894(9) -0.0050(15) 0.573(3) 0.025(2) Uani 0.531(14) 1 d D U P B 1
H63 H 0.055244 -0.043822 0.531258 0.031 Uiso 0.531(14) 1 calc R U P B 1
C64 C 0.1564(9) 0.0213(11) 0.533(2) 0.032(2) Uani 0.531(14) 1 d D U P B 1
C65 C 0.2050(9) 0.0767(12) 0.598(2) 0.036(3) Uani 0.531(14) 1 d D U P B 1
H65 H 0.249766 0.094619 0.569630 0.044 Uiso 0.531(14) 1 calc R U P B 1
C66 C 0.1917(7) 0.1078(10) 0.702(2) 0.037(3) Uani 0.531(14) 1 d D U P B 1
C67 C 0.1250(7) 0.0819(10) 0.738(2) 0.029(3) Uani 0.531(14) 1 d D U P B 1
H67 H 0.113989 0.102426 0.807264 0.035 Uiso 0.531(14) 1 calc R U P B 1
C68 C 0.1751(12) -0.0140(12) 0.430(2) 0.043(4) Uani 0.531(14) 1 d D U P B 1
H68 H 0.134848 -0.050404 0.385689 0.051 Uiso 0.531(14) 1 calc R U P B 1
C69 C 0.2247(11) 0.0340(15) 0.328(3) 0.061(5) Uani 0.531(14) 1 d D U P B 1
H69A H 0.234573 0.008932 0.262522 0.092 Uiso 0.531(14) 1 calc R U P B 1
H69B H 0.265836 0.065872 0.373460 0.092 Uiso 0.531(14) 1 calc R U P B 1
H69C H 0.205577 0.057963 0.283138 0.092 Uiso 0.531(14) 1 calc R U P B 1
C70 C 0.2127(10) -0.0423(12) 0.512(2) 0.071(5) Uani 0.531(14) 1 d D U P B 1
H70A H 0.223563 -0.069467 0.454188 0.106 Uiso 0.531(14) 1 calc R U P B 1
H70B H 0.184361 -0.069741 0.585261 0.106 Uiso 0.531(14) 1 calc R U P B 1
H70C H 0.253826 -0.005439 0.548536 0.106 Uiso 0.531(14) 1 calc R U P B 1
C71 C 0.2506(6) 0.1695(6) 0.7644(12) 0.041(3) Uani 0.531(14) 1 d D U P B 1
H71 H 0.289801 0.162730 0.761060 0.049 Uiso 0.531(14) 1 calc R U P B 1
C72 C 0.2674(14) 0.2304(11) 0.679(2) 0.053(5) Uani 0.531(14) 1 d D U P B 1
H72A H 0.299882 0.270636 0.726100 0.080 Uiso 0.531(14) 1 calc R U P B 1
H72B H 0.226927 0.232471 0.662782 0.080 Uiso 0.531(14) 1 calc R U P B 1
H72C H 0.286220 0.227020 0.594356 0.080 Uiso 0.531(14) 1 calc R U P B 1
C73 C 0.2405(5) 0.1810(5) 0.9067(10) 0.048(3) Uani 0.531(14) 1 d D U P B 1
H73A H 0.280625 0.220045 0.940265 0.072 Uiso 0.531(14) 1 calc R U P B 1
H73B H 0.231674 0.141910 0.959543 0.072 Uiso 0.531(14) 1 calc R U P B 1
H73C H 0.202650 0.188393 0.913698 0.072 Uiso 0.531(14) 1 calc R U P B 1
C61A C 0.000000 0.000000 0.738(3) 0.0253(18) Uani 0.469(14) 3 d DS TU P B 2
H61A H 0.000000 0.000000 0.837131 0.030 Uiso 0.469(14) 3 calc R U P B 2
C62A C 0.0704(5) 0.0268(6) 0.697(2) 0.0253(18) Uani 0.469(14) 1 d D U P B 2
C63A C 0.0886(11) -0.0015(17) 0.595(4) 0.025(2) Uani 0.469(14) 1 d D U P B 2
H63A H 0.055291 -0.039354 0.548856 0.031 Uiso 0.469(14) 1 calc R U P B 2
C64A C 0.1565(10) 0.0255(13) 0.558(3) 0.032(2) Uani 0.469(14) 1 d D U P B 2
C65A C 0.2022(12) 0.0837(14) 0.623(3) 0.042(4) Uani 0.469(14) 1 d D U P B 2
H65A H 0.247825 0.104118 0.599098 0.050 Uiso 0.469(14) 1 calc R U P B 2
C66A C 0.1831(8) 0.1126(11) 0.721(2) 0.038(4) Uani 0.469(14) 1 d D U P B 2
C67A C 0.1180(9) 0.0833(13) 0.762(3) 0.036(4) Uani 0.469(14) 1 d D U P B 2
H67A H 0.105715 0.101343 0.834259 0.043 Uiso 0.469(14) 1 calc R U P B 2
C68A C 0.1724(12) -0.0101(12) 0.453(2) 0.040(4) Uani 0.469(14) 1 d D U P B 2
H68A H 0.131147 -0.033364 0.397819 0.048 Uiso 0.469(14) 1 calc R U P B 2
C69A C 0.2266(18) 0.0324(18) 0.356(3) 0.071(8) Uani 0.469(14) 1 d D U P B 2
H69D H 0.260302 0.018786 0.355242 0.107 Uiso 0.469(14) 1 calc R U P B 2
H69E H 0.247109 0.079109 0.382319 0.107 Uiso 0.469(14) 1 calc R U P B 2
H69F H 0.207521 0.026779 0.266545 0.107 Uiso 0.469(14) 1 calc R U P B 2
C70A C 0.1825(14) -0.0665(13) 0.509(3) 0.079(7) Uani 0.469(14) 1 d D U P B 2
H70D H 0.196802 -0.085155 0.437910 0.118 Uiso 0.469(14) 1 calc R U P B 2
H70E H 0.140498 -0.101429 0.546926 0.118 Uiso 0.469(14) 1 calc R U P B 2
H70F H 0.216479 -0.048548 0.579156 0.118 Uiso 0.469(14) 1 calc R U P B 2
C71A C 0.2327(6) 0.1763(7) 0.7923(13) 0.039(3) Uani 0.469(14) 1 d D U P B 2
H71A H 0.208953 0.182443 0.869078 0.047 Uiso 0.469(14) 1 calc R U P B 2
C72A C 0.2545(15) 0.2362(12) 0.699(2) 0.050(6) Uani 0.469(14) 1 d D U P B 2
H72D H 0.289289 0.276433 0.742427 0.075 Uiso 0.469(14) 1 calc R U P B 2
H72E H 0.216282 0.241842 0.679381 0.075 Uiso 0.469(14) 1 calc R U P B 2
H72F H 0.271825 0.228578 0.616188 0.075 Uiso 0.469(14) 1 calc R U P B 2
C73A C 0.2906(6) 0.1726(7) 0.8476(13) 0.058(4) Uani 0.469(14) 1 d D U P B 2
H73D H 0.312740 0.206942 0.915711 0.087 Uiso 0.469(14) 1 calc R U P B 2
H73E H 0.322080 0.179662 0.775972 0.087 Uiso 0.469(14) 1 calc R U P B 2
H73F H 0.274883 0.128678 0.887362 0.087 Uiso 0.469(14) 1 calc R U P B 2
C81 C 0.666667 0.333333 0.125(3) 0.045(5) Uani 0.558(12) 3 d DS TU P C 1
H81 H 0.666667 0.333334 0.026027 0.054 Uiso 0.558(12) 3 calc R U P C 1
C82 C 0.6472(12) 0.3829(9) 0.176(3) 0.043(4) Uani 0.558(12) 1 d D U P C 1
C83 C 0.6032(14) 0.3707(11) 0.277(3) 0.038(4) Uani 0.558(12) 1 d D U P C 1
H83 H 0.586764 0.331511 0.329325 0.046 Uiso 0.558(12) 1 calc R U P C 1
C84 C 0.5824(9) 0.4177(9) 0.3030(18) 0.044(3) Uani 0.558(12) 1 d D U P C 1
C85 C 0.6099(6) 0.4753(7) 0.2279(14) 0.044(3) Uani 0.558(12) 1 d D U P C 1
H85 H 0.596904 0.507439 0.244899 0.052 Uiso 0.558(12) 1 calc R U P C 1
C86 C 0.6562(6) 0.4874(6) 0.1279(12) 0.045(3) Uani 0.558(12) 1 d D U P C 1
C87 C 0.6759(7) 0.4420(6) 0.1033(15) 0.042(3) Uani 0.558(12) 1 d D U P C 1
H87 H 0.708666 0.450606 0.037671 0.050 Uiso 0.558(12) 1 calc R U P C 1
C88 C 0.5332(7) 0.4032(9) 0.4140(16) 0.049(3) Uani 0.558(12) 1 d D U P C 1
H88 H 0.520929 0.358550 0.451198 0.058 Uiso 0.558(12) 1 calc R U P C 1
C89 C 0.4694(7) 0.3989(11) 0.3614(16) 0.085(5) Uani 0.558(12) 1 d D U P C 1
H89A H 0.433479 0.375196 0.425807 0.127 Uiso 0.558(12) 1 calc R U P C 1
H89B H 0.457268 0.374960 0.276565 0.127 Uiso 0.558(12) 1 calc R U P C 1
H89C H 0.476694 0.443862 0.348125 0.127 Uiso 0.558(12) 1 calc R U P C 1
C90 C 0.5625(7) 0.4531(6) 0.5270(11) 0.055(3) Uani 0.558(12) 1 d D U P C 1
H90A H 0.528087 0.443138 0.594040 0.082 Uiso 0.558(12) 1 calc R U P C 1
H90B H 0.578848 0.498036 0.492240 0.082 Uiso 0.558(12) 1 calc R U P C 1
H90C H 0.599299 0.450241 0.567661 0.082 Uiso 0.558(12) 1 calc R U P C 1
C91 C 0.6843(6) 0.5498(5) 0.0443(12) 0.055(3) Uani 0.558(12) 1 d D U P C 1
H91 H 0.710652 0.545535 -0.029750 0.066 Uiso 0.558(12) 1 calc R U P C 1
C92 C 0.7311(9) 0.6109(9) 0.127(3) 0.084(6) Uani 0.558(12) 1 d D U P C 1
H92A H 0.744633 0.651265 0.074711 0.126 Uiso 0.558(12) 1 calc R U P C 1
H92B H 0.770503 0.608320 0.152071 0.126 Uiso 0.558(12) 1 calc R U P C 1
H92C H 0.708028 0.612286 0.207677 0.126 Uiso 0.558(12) 1 calc R U P C 1
C93 C 0.6299(8) 0.5597(9) -0.0165(19) 0.098(5) Uani 0.558(12) 1 d D U P C 1
H93A H 0.650028 0.603172 -0.060481 0.147 Uiso 0.558(12) 1 calc R U P C 1
H93B H 0.599744 0.557841 0.053670 0.147 Uiso 0.558(12) 1 calc R U P C 1
H93C H 0.604985 0.524623 -0.081829 0.147 Uiso 0.558(12) 1 calc R U P C 1
C81A C 0.666667 0.333333 0.147(5) 0.043(6) Uani 0.442(12) 3 d DS TU P C 2
H81A H 0.666667 0.333333 0.047813 0.051 Uiso 0.442(12) 3 calc R U P C 2
C82A C 0.6349(15) 0.3785(11) 0.173(3) 0.040(4) Uani 0.442(12) 1 d D U P C 2
C83A C 0.5917(19) 0.3653(15) 0.278(4) 0.040(5) Uani 0.442(12) 1 d D U P C 2
H83A H 0.577096 0.325245 0.326782 0.049 Uiso 0.442(12) 1 calc R U P C 2
C84A C 0.5680(11) 0.4084(10) 0.319(2) 0.042(4) Uani 0.442(12) 1 d D U P C 2
C85A C 0.5848(9) 0.4633(9) 0.2386(18) 0.047(4) Uani 0.442(12) 1 d D U P C 2
H85A H 0.566301 0.490750 0.257733 0.056 Uiso 0.442(12) 1 calc R U P C 2
C86A C 0.6281(8) 0.4794(7) 0.1307(14) 0.043(3) Uani 0.442(12) 1 d D U P C 2
C87A C 0.6531(8) 0.4375(8) 0.0991(19) 0.041(3) Uani 0.442(12) 1 d D U P C 2
H87A H 0.683041 0.448629 0.026548 0.049 Uiso 0.442(12) 1 calc R U P C 2
C88A C 0.5180(9) 0.3899(10) 0.4306(19) 0.046(4) Uani 0.442(12) 1 d D U P C 2
H88A H 0.524588 0.360451 0.493667 0.055 Uiso 0.442(12) 1 calc R U P C 2
C89A C 0.4462(8) 0.3511(11) 0.378(2) 0.074(5) Uani 0.442(12) 1 d D U P C 2
H89D H 0.415194 0.342735 0.451546 0.112 Uiso 0.442(12) 1 calc R U P C 2
H89E H 0.437846 0.308708 0.340662 0.112 Uiso 0.442(12) 1 calc R U P C 2
H89F H 0.439919 0.377255 0.309218 0.112 Uiso 0.442(12) 1 calc R U P C 2
C90A C 0.5266(9) 0.4506(9) 0.509(2) 0.080(6) Uani 0.442(12) 1 d D U P C 2
H90D H 0.483209 0.447273 0.521159 0.120 Uiso 0.442(12) 1 calc R U P C 2
H90E H 0.556077 0.491344 0.459807 0.120 Uiso 0.442(12) 1 calc R U P C 2
H90F H 0.546163 0.451940 0.596182 0.120 Uiso 0.442(12) 1 calc R U P C 2
C91A C 0.6472(9) 0.5427(7) 0.0501(13) 0.053(3) Uani 0.442(12) 1 d D U P C 2
H91A H 0.607496 0.548640 0.048305 0.064 Uiso 0.442(12) 1 calc R U P C 2
C92A C 0.7026(10) 0.6030(10) 0.120(2) 0.069(6) Uani 0.442(12) 1 d D U P C 2
H92D H 0.708395 0.643569 0.077734 0.103 Uiso 0.442(12) 1 calc R U P C 2
H92E H 0.744111 0.601785 0.112945 0.103 Uiso 0.442(12) 1 calc R U P C 2
H92F H 0.691111 0.602422 0.213712 0.103 Uiso 0.442(12) 1 calc R U P C 2
C93A C 0.6649(10) 0.5379(9) -0.0930(14) 0.071(4) Uani 0.442(12) 1 d D U P C 2
H93D H 0.655282 0.566597 -0.148953 0.107 Uiso 0.442(12) 1 calc R U P C 2
H93E H 0.638522 0.491780 -0.123480 0.107 Uiso 0.442(12) 1 calc R U P C 2
H93F H 0.712286 0.552183 -0.099022 0.107 Uiso 0.442(12) 1 calc R U P C 2
C101 C 0.666667 0.333333 0.6543(18) 0.0473(18) Uani 0.518(12) 3 d DS TU P D 1
H101 H 0.666666 0.333333 0.554881 0.057 Uiso 0.518(12) 3 calc R U P D 1
C102 C 0.5921(6) 0.3114(7) 0.6892(18) 0.0473(18) Uani 0.518(12) 1 d D U P D 1
C103 C 0.5756(8) 0.3394(12) 0.794(2) 0.042(3) Uani 0.518(12) 1 d D U P D 1
H103 H 0.610655 0.374180 0.843542 0.050 Uiso 0.518(12) 1 calc R U P D 1
C104 C 0.5097(7) 0.3189(8) 0.8322(14) 0.044(3) Uani 0.518(12) 1 d D U P D 1
C105 C 0.4586(7) 0.2672(7) 0.7605(12) 0.044(3) Uani 0.518(12) 1 d D U P D 1
H105 H 0.413891 0.253244 0.783769 0.053 Uiso 0.518(12) 1 calc R U P D 1
C106 C 0.4707(6) 0.2355(7) 0.6561(13) 0.048(3) Uani 0.518(12) 1 d D U P D 1
C107 C 0.5365(6) 0.2591(8) 0.6217(14) 0.048(3) Uani 0.518(12) 1 d D U P D 1
H107 H 0.545187 0.239070 0.547919 0.057 Uiso 0.518(12) 1 calc R U P D 1
C108 C 0.4940(9) 0.3522(8) 0.9432(14) 0.050(3) Uani 0.518(12) 1 d D U P D 1
H108 H 0.534765 0.375326 0.999706 0.060 Uiso 0.518(12) 1 calc R U P D 1
C109 C 0.4374(11) 0.3066(11) 1.034(2) 0.106(8) Uani 0.518(12) 1 d D U P D 1
H10D H 0.427969 0.333382 1.096316 0.158 Uiso 0.518(12) 1 calc R U P D 1
H10E H 0.449916 0.278348 1.084087 0.158 Uiso 0.518(12) 1 calc R U P D 1
H10F H 0.397673 0.278735 0.980878 0.158 Uiso 0.518(12) 1 calc R U P D 1
C110 C 0.4824(14) 0.4067(11) 0.883(3) 0.106(7) Uani 0.518(12) 1 d D U P D 1
H11A H 0.473467 0.429773 0.954717 0.160 Uiso 0.518(12) 1 calc R U P D 1
H11B H 0.444229 0.386261 0.822626 0.160 Uiso 0.518(12) 1 calc R U P D 1
H11C H 0.522062 0.438546 0.833938 0.160 Uiso 0.518(12) 1 calc R U P D 1
C111 C 0.4124(6) 0.1779(6) 0.5843(13) 0.056(3) Uani 0.518(12) 1 d D U P D 1
H111 H 0.374467 0.186828 0.587830 0.067 Uiso 0.518(12) 1 calc R U P D 1
C112 C 0.3915(7) 0.1151(6) 0.6632(15) 0.062(3) Uani 0.518(12) 1 d D U P D 1
H11D H 0.351692 0.078290 0.623101 0.093 Uiso 0.518(12) 1 calc R U P D 1
H11E H 0.381840 0.121647 0.755077 0.093 Uiso 0.518(12) 1 calc R U P D 1
H11F H 0.427598 0.104813 0.662723 0.093 Uiso 0.518(12) 1 calc R U P D 1
C113 C 0.4247(7) 0.1713(9) 0.4415(15) 0.082(5) Uani 0.518(12) 1 d D U P D 1
H11G H 0.385510 0.132820 0.403328 0.123 Uiso 0.518(12) 1 calc R U P D 1
H11H H 0.463243 0.164996 0.433403 0.123 Uiso 0.518(12) 1 calc R U P D 1
H11I H 0.433446 0.211607 0.393607 0.123 Uiso 0.518(12) 1 calc R U P D 1
C01A C 0.666667 0.333333 0.621(2) 0.0473(18) Uani 0.482(12) 3 d DS TU P D 2
H01A H 0.666667 0.333333 0.521477 0.057 Uiso 0.482(12) 3 calc R U P D 2
C02A C 0.5986(6) 0.3116(8) 0.6644(19) 0.0473(18) Uani 0.482(12) 1 d D U P D 2
C03A C 0.5819(9) 0.3395(14) 0.765(2) 0.043(4) Uani 0.482(12) 1 d D U P D 2
H03A H 0.615788 0.373028 0.818863 0.051 Uiso 0.482(12) 1 calc R U P D 2
C04A C 0.5149(8) 0.3190(9) 0.7913(17) 0.046(4) Uani 0.482(12) 1 d D U P D 2
C05A C 0.4685(7) 0.2698(8) 0.7086(15) 0.047(3) Uani 0.482(12) 1 d D U P D 2
H05A H 0.422639 0.254329 0.723609 0.056 Uiso 0.482(12) 1 calc R U P D 2
C06A C 0.4861(7) 0.2423(7) 0.6051(13) 0.046(3) Uani 0.482(12) 1 d D U P D 2
C07A C 0.5515(7) 0.2614(9) 0.5854(15) 0.047(3) Uani 0.482(12) 1 d D U P D 2
H07A H 0.564291 0.240712 0.519227 0.056 Uiso 0.482(12) 1 calc R U P D 2
C08A C 0.4954(11) 0.3492(11) 0.9025(19) 0.071(5) Uani 0.482(12) 1 d D U P D 2
H08A H 0.537541 0.386471 0.939587 0.085 Uiso 0.482(12) 1 calc R U P D 2
C09A C 0.4603(10) 0.2998(11) 1.0178(16) 0.082(5) Uani 0.482(12) 1 d D U P D 2
H09A H 0.453214 0.323011 1.091815 0.123 Uiso 0.482(12) 1 calc R U P D 2
H09B H 0.488148 0.281619 1.047599 0.123 Uiso 0.482(12) 1 calc R U P D 2
H09C H 0.417369 0.263572 0.987006 0.123 Uiso 0.482(12) 1 calc R U P D 2
C10B C 0.4535(10) 0.3795(9) 0.856(2) 0.090(6) Uani 0.482(12) 1 d D U P D 2
H10G H 0.444841 0.400889 0.931352 0.135 Uiso 0.482(12) 1 calc R U P D 2
H10H H 0.411157 0.344446 0.819928 0.135 Uiso 0.482(12) 1 calc R U P D 2
H10I H 0.477603 0.412716 0.786725 0.135 Uiso 0.482(12) 1 calc R U P D 2
C11B C 0.4363(7) 0.1917(7) 0.5110(16) 0.063(3) Uani 0.482(12) 1 d D U P D 2
H11J H 0.463790 0.190311 0.435775 0.076 Uiso 0.482(12) 1 calc R U P D 2
C12B C 0.4024(9) 0.1235(8) 0.564(2) 0.097(6) Uani 0.482(12) 1 d D U P D 2
H12D H 0.386258 0.091631 0.490842 0.145 Uiso 0.482(12) 1 calc R U P D 2
H12E H 0.364734 0.116801 0.619608 0.145 Uiso 0.482(12) 1 calc R U P D 2
H12F H 0.433629 0.116808 0.618636 0.145 Uiso 0.482(12) 1 calc R U P D 2
C13B C 0.3930(8) 0.2147(9) 0.4486(19) 0.082(5) Uani 0.482(12) 1 d D U P D 2
H13D H 0.367610 0.184680 0.375695 0.123 Uiso 0.482(12) 1 calc R U P D 2
H13E H 0.420692 0.259812 0.413777 0.123 Uiso 0.482(12) 1 calc R U P D 2
H13F H 0.362285 0.214701 0.515373 0.123 Uiso 0.482(12) 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 C1 C2 112.3(3) 3_565 2_665
C2 C1 C2 112.3(3) 3_565 .
C2 C1 C2 112.3(3) 2_665 .
C2 C1 H1 106.5 3_565 .
C2 C1 H1 106.5 2_665 .
C2 C1 H1 106.5 . .
C3 C2 C7 119.0(4) . .
C3 C2 C1 123.9(4) . .
C7 C2 C1 117.1(4) . .
C2 C3 C4 121.7(4) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C5 C4 C3 117.5(4) . .
C5 C4 C8 123.3(4) . .
C3 C4 C8 119.2(4) . .
C4 C5 C6 122.1(4) . .
C4 C5 H5 119.0 . .
C6 C5 H5 119.0 . .
C7 C6 C5 118.6(4) . .
C7 C6 C11 120.3(4) . .
C5 C6 C11 121.1(4) . .
C6 C7 C2 121.0(4) . .
C6 C7 H7 119.5 . .
C2 C7 H7 119.5 . .
C4 C8 C10 114.0(4) . .
C4 C8 C9 110.7(4) . .
C10 C8 C9 110.1(5) . .
C4 C8 H8 107.2 . .
C10 C8 H8 107.2 . .
C9 C8 H8 107.2 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 C6 112.1(5) . .
C12 C11 C13 110.8(5) . .
C6 C11 C13 111.0(4) . .
C12 C11 H11 107.6 . .
C6 C11 H11 107.6 . .
C13 C11 H11 107.6 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C22 C21 C22 112.7(3) . 2_665
C22 C21 C22 112.7(3) . 3_565
C22 C21 C22 112.7(3) 2_665 3_565
C22 C21 H21 106.0 . .
C22 C21 H21 106.0 2_665 .
C22 C21 H21 106.0 3_565 .
C23 C22 C27 118.7(4) . .
C23 C22 C21 123.6(4) . .
C27 C22 C21 117.6(4) . .
C22 C23 C24 122.0(4) . .
C22 C23 H23 119.0 . .
C24 C23 H23 119.0 . .
C25 C24 C23 117.6(4) . .
C25 C24 C28 122.6(4) . .
C23 C24 C28 119.7(4) . .
C26 C25 C24 121.8(5) . .
C26 C25 H25 119.1 . .
C24 C25 H25 119.1 . .
C27 C26 C25 118.9(4) . .
C27 C26 C31 119.2(5) . .
C25 C26 C31 121.9(5) . .
C26 C27 C22 121.0(4) . .
C26 C27 H27 119.5 . .
C22 C27 H27 119.5 . .
C30 C28 C24 114.7(5) . .
C30 C28 C29 110.9(5) . .
C24 C28 C29 109.2(5) . .
C30 C28 H28 107.3 . .
C24 C28 H28 107.3 . .
C29 C28 H28 107.3 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 C26 110.6(5) . .
C32 C31 C33 110.9(5) . .
C26 C31 C33 113.1(4) . .
C32 C31 H31 107.3 . .
C26 C31 H31 107.3 . .
C33 C31 H31 107.3 . .
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 . .
C42 C41 C42 113.9(10) . 2
C42 C41 C42 113.9(10) . 3
C42 C41 C42 113.9(10) 2 3
C42 C41 H41 104.6 . .
C42 C41 H41 104.6 2 .
C42 C41 H41 104.6 3 .
C43 C42 C47 119.3(10) . .
C43 C42 C41 121.9(15) . .
C47 C42 C41 118.8(13) . .
C42 C43 C44 120.8(11) . .
C42 C43 H43 119.6 . .
C44 C43 H43 119.6 . .
C45 C44 C43 118.3(9) . .
C45 C44 C48 122.7(11) . .
C43 C44 C48 118.9(11) . .
C44 C45 C46 122.1(8) . .
C44 C45 H45 119.0 . .
C46 C45 H45 119.0 . .
C47 C46 C45 117.5(8) . .
C47 C46 C51 118.5(9) . .
C45 C46 C51 124.0(9) . .
C46 C47 C42 121.9(10) . .
C46 C47 H47 119.1 . .
C42 C47 H47 119.1 . .
C49 C48 C44 111.0(17) . .
C49 C48 C50 109.3(16) . .
C44 C48 C50 112.2(13) . .
C49 C48 H48 108.0 . .
C44 C48 H48 108.0 . .
C50 C48 H48 108.0 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C48 C50 H50A 109.5 . .
C48 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C48 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C52 C51 C53 108.4(10) . .
C52 C51 C46 112.7(9) . .
C53 C51 C46 110.6(11) . .
C52 C51 H51 108.3 . .
C53 C51 H51 108.3 . .
C46 C51 H51 108.3 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C42A C41A C42A 111.4(13) 2 .
C42A C41A C42A 111.4(13) 3 .
C42A C41A H41A 107.5 2 .
C42A C41A H41A 107.5 3 .
C42A C41A H41A 107.5 . .
C43A C42A C47A 119.1(12) . .
C43A C42A C41A 124.8(17) . .
C47A C42A C41A 116.1(14) . .
C42A C43A C44A 121.5(12) . .
C42A C43A H43A 119.3 . .
C44A C43A H43A 119.3 . .
C45A C44A C43A 118.1(10) . .
C45A C44A C48A 123.1(13) . .
C43A C44A C48A 118.8(13) . .
C44A C45A C46A 121.8(9) . .
C44A C45A H45A 119.1 . .
C46A C45A H45A 119.1 . .
C45A C46A C47A 119.5(9) . .
C45A C46A C51A 118.5(10) . .
C47A C46A C51A 121.9(11) . .
C42A C47A C46A 120.0(11) . .
C42A C47A H47A 120.0 . .
C46A C47A H47A 120.0 . .
C49A C48A C44A 112.0(19) . .
C49A C48A C50A 111(2) . .
C44A C48A C50A 114.5(18) . .
C49A C48A H48A 106.1 . .
C44A C48A H48A 106.1 . .
C50A C48A H48A 106.1 . .
C48A C49A H49D 109.5 . .
C48A C49A H49E 109.5 . .
H49D C49A H49E 109.5 . .
C48A C49A H49F 109.5 . .
H49D C49A H49F 109.5 . .
H49E C49A H49F 109.5 . .
C48A C50A H50D 109.5 . .
C48A C50A H50E 109.5 . .
H50D C50A H50E 109.5 . .
C48A C50A H50F 109.5 . .
H50D C50A H50F 109.5 . .
H50E C50A H50F 109.5 . .
C46A C51A C52A 109.1(11) . .
C46A C51A C53A 112.4(14) . .
C52A C51A C53A 109.1(13) . .
C46A C51A H51A 108.7 . .
C52A C51A H51A 108.7 . .
C53A C51A H51A 108.7 . .
C51A C52A H52D 109.5 . .
C51A C52A H52E 109.5 . .
H52D C52A H52E 109.5 . .
C51A C52A H52F 109.5 . .
H52D C52A H52F 109.5 . .
H52E C52A H52F 109.5 . .
C51A C53A H53D 109.5 . .
C51A C53A H53E 109.5 . .
H53D C53A H53E 109.5 . .
C51A C53A H53F 109.5 . .
H53D C53A H53F 109.5 . .
H53E C53A H53F 109.5 . .
C62 C61 C62 112.7(5) . 3
C62 C61 C62 112.7(5) . 2
C62 C61 C62 112.7(5) 3 2
C62 C61 H61 106.0 . .
C62 C61 H61 106.0 3 .
C62 C61 H61 106.0 2 .
C63 C62 C67 119.8(11) . .
C63 C62 C61 121.6(10) . .
C67 C62 C61 118.6(9) . .
C62 C63 C64 120.0(13) . .
C62 C63 H63 120.0 . .
C64 C63 H63 120.0 . .
C65 C64 C63 118.6(12) . .
C65 C64 C68 120.3(13) . .
C63 C64 C68 120.8(13) . .
C64 C65 C66 123.3(13) . .
C64 C65 H65 118.4 . .
C66 C65 H65 118.4 . .
C65 C66 C67 117.2(11) . .
C65 C66 C71 117.9(12) . .
C67 C66 C71 124.9(12) . .
C66 C67 C62 121.1(12) . .
C66 C67 H67 119.5 . .
C62 C67 H67 119.5 . .
C64 C68 C69 112.3(16) . .
C64 C68 C70 103.9(15) . .
C69 C68 C70 106.5(16) . .
C64 C68 H68 111.3 . .
C69 C68 H68 111.3 . .
C70 C68 H68 111.3 . .
C68 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C68 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C68 C70 H70A 109.5 . .
C68 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C68 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C73 C71 C72 111.3(12) . .
C73 C71 C66 114.4(11) . .
C72 C71 C66 109.3(15) . .
C73 C71 H71 107.2 . .
C72 C71 H71 107.2 . .
C66 C71 H71 107.2 . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C71 C73 H73A 109.5 . .
C71 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C71 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C62A C61A C62A 112.6(6) . 2
C62A C61A C62A 112.6(6) 3 2
C62A C61A H61A 106.1 . .
C62A C61A H61A 106.1 3 .
C62A C61A H61A 106.1 2 .
C67A C62A C63A 120.7(13) . .
C67A C62A C61A 116.8(10) . .
C63A C62A C61A 122.5(11) . .
C62A C63A C64A 120.7(14) . .
C62A C63A H63A 119.6 . .
C64A C63A H63A 119.6 . .
C65A C64A C63A 116.6(14) . .
C65A C64A C68A 125.8(15) . .
C63A C64A C68A 117.5(14) . .
C66A C65A C64A 121.9(15) . .
C66A C65A H65A 119.0 . .
C64A C65A H65A 119.1 . .
C67A C66A C65A 120.8(13) . .
C67A C66A C71A 117.0(13) . .
C65A C66A C71A 122.2(13) . .
C66A C67A C62A 119.0(14) . .
C66A C67A H67A 120.5 . .
C62A C67A H67A 120.5 . .
C64A C68A C69A 116.9(18) . .
C64A C68A C70A 113.0(16) . .
C69A C68A C70A 111.2(17) . .
C64A C68A H68A 104.8 . .
C69A C68A H68A 104.8 . .
C70A C68A H68A 104.8 . .
C68A C69A H69D 109.5 . .
C68A C69A H69E 109.5 . .
H69D C69A H69E 109.5 . .
C68A C69A H69F 109.5 . .
H69D C69A H69F 109.5 . .
H69E C69A H69F 109.5 . .
C68A C70A H70D 109.5 . .
C68A C70A H70E 109.5 . .
H70D C70A H70E 109.5 . .
C68A C70A H70F 109.5 . .
H70D C70A H70F 109.5 . .
H70E C70A H70F 109.5 . .
C73A C71A C66A 112.5(13) . .
C73A C71A C72A 112.3(14) . .
C66A C71A C72A 110.0(15) . .
C73A C71A H71A 107.2 . .
C66A C71A H71A 107.2 . .
C72A C71A H71A 107.2 . .
C71A C72A H72D 109.5 . .
C71A C72A H72E 109.5 . .
H72D C72A H72E 109.5 . .
C71A C72A H72F 109.5 . .
H72D C72A H72F 109.5 . .
H72E C72A H72F 109.5 . .
C71A C73A H73D 109.5 . .
C71A C73A H73E 109.5 . .
H73D C73A H73E 109.5 . .
C71A C73A H73F 109.5 . .
H73D C73A H73F 109.5 . .
H73E C73A H73F 109.5 . .
C82 C81 C82 109.5(14) 3_665 2_655
C82 C81 C82 109.5(14) 3_665 .
C82 C81 C82 109.5(14) 2_655 .
C82 C81 H81 109.5 3_665 .
C82 C81 H81 109.5 2_655 .
C82 C81 H81 109.5 . .
C83 C82 C87 122.1(12) . .
C83 C82 C81 124.5(14) . .
C87 C82 C81 113.3(12) . .
C82 C83 C84 118.9(13) . .
C82 C83 H83 120.6 . .
C84 C83 H83 120.6 . .
C85 C84 C83 118.3(11) . .
C85 C84 C88 123.4(12) . .
C83 C84 C88 118.3(12) . .
C84 C85 C86 121.6(11) . .
C84 C85 H85 119.2 . .
C86 C85 H85 119.2 . .
C87 C86 C85 119.8(10) . .
C87 C86 C91 119.3(11) . .
C85 C86 C91 120.9(10) . .
C86 C87 C82 119.1(11) . .
C86 C87 H87 120.4 . .
C82 C87 H87 120.4 . .
C84 C88 C90 112.5(12) . .
C84 C88 C89 111.1(13) . .
C90 C88 C89 111.0(13) . .
C84 C88 H88 107.3 . .
C90 C88 H88 107.3 . .
C89 C88 H88 107.3 . .
C88 C89 H89A 109.5 . .
C88 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C88 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C88 C90 H90A 109.5 . .
C88 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C88 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C86 C91 C93 112.1(10) . .
C86 C91 C92 110.6(12) . .
C93 C91 C92 109.6(13) . .
C86 C91 H91 108.1 . .
C93 C91 H91 108.1 . .
C92 C91 H91 108.1 . .
C91 C92 H92A 109.5 . .
C91 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C91 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C91 C93 H93A 109.5 . .
C91 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C91 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C82A C81A C82A 117.4(10) . 2_655
C82A C81A C82A 117.4(10) 3_665 2_655
C82A C81A H81A 99.4 . .
C82A C81A H81A 99.4 3_665 .
C82A C81A H81A 99.4 2_655 .
C83A C82A C87A 116.5(14) . .
C83A C82A C81A 120.4(18) . .
C87A C82A C81A 122.9(15) . .
C82A C83A C84A 123.7(17) . .
C82A C83A H83A 118.2 . .
C84A C83A H83A 118.2 . .
C85A C84A C83A 116.9(15) . .
C85A C84A C88A 121.0(14) . .
C83A C84A C88A 121.5(14) . .
C84A C85A C86A 122.0(14) . .
C84A C85A H85A 119.0 . .
C86A C85A H85A 119.0 . .
C85A C86A C87A 119.0(12) . .
C85A C86A C91A 119.4(12) . .
C87A C86A C91A 121.6(12) . .
C86A C87A C82A 121.6(13) . .
C86A C87A H87A 119.2 . .
C82A C87A H87A 119.2 . .
C84A C88A C89A 111.3(15) . .
C84A C88A C90A 113.0(14) . .
C89A C88A C90A 108.6(15) . .
C84A C88A H88A 107.9 . .
C89A C88A H88A 107.9 . .
C90A C88A H88A 107.9 . .
C88A C89A H89D 109.5 . .
C88A C89A H89E 109.5 . .
H89D C89A H89E 109.5 . .
C88A C89A H89F 109.5 . .
H89D C89A H89F 109.5 . .
H89E C89A H89F 109.5 . .
C88A C90A H90D 109.5 . .
C88A C90A H90E 109.5 . .
H90D C90A H90E 109.5 . .
C88A C90A H90F 109.5 . .
H90D C90A H90F 109.5 . .
H90E C90A H90F 109.5 . .
C93A C91A C92A 111.8(14) . .
C93A C91A C86A 113.0(11) . .
C92A C91A C86A 110.2(14) . .
C93A C91A H91A 107.2 . .
C92A C91A H91A 107.2 . .
C86A C91A H91A 107.2 . .
C91A C92A H92D 109.5 . .
C91A C92A H92E 109.5 . .
H92D C92A H92E 109.5 . .
C91A C92A H92F 109.5 . .
H92D C92A H92F 109.5 . .
H92E C92A H92F 109.5 . .
C91A C93A H93D 109.5 . .
C91A C93A H93E 109.5 . .
H93D C93A H93E 109.5 . .
C91A C93A H93F 109.5 . .
H93D C93A H93F 109.5 . .
H93E C93A H93F 109.5 . .
C102 C101 C102 115.2(5) 2_655 3_665
C102 C101 C102 115.2(5) 2_655 .
C102 C101 C102 115.2(5) 3_665 .
C102 C101 H101 102.8 2_655 .
C102 C101 H101 102.8 3_665 .
C102 C101 H101 102.8 . .
C103 C102 C107 114.6(11) . .
C103 C102 C101 122.1(11) . .
C107 C102 C101 123.3(10) . .
C102 C103 C104 123.6(13) . .
C102 C103 H103 118.2 . .
C104 C103 H103 118.2 . .
C105 C104 C103 117.7(12) . .
C105 C104 C108 120.4(11) . .
C103 C104 C108 121.9(12) . .
C106 C105 C104 122.4(11) . .
C106 C105 H105 118.8 . .
C104 C105 H105 118.8 . .
C107 C106 C105 117.0(10) . .
C107 C106 C111 123.4(11) . .
C105 C106 C111 119.6(11) . .
C106 C107 C102 124.6(11) . .
C106 C107 H107 117.7 . .
C102 C107 H107 117.7 . .
C104 C108 C109 116.0(13) . .
C104 C108 C110 108.6(13) . .
C109 C108 C110 111.3(16) . .
C104 C108 H108 106.8 . .
C109 C108 H108 106.8 . .
C110 C108 H108 106.8 . .
C108 C109 H10D 109.5 . .
C108 C109 H10E 109.5 . .
H10D C109 H10E 109.5 . .
C108 C109 H10F 109.5 . .
H10D C109 H10F 109.5 . .
H10E C109 H10F 109.5 . .
C108 C110 H11A 109.5 . .
C108 C110 H11B 109.5 . .
H11A C110 H11B 109.5 . .
C108 C110 H11C 109.5 . .
H11A C110 H11C 109.5 . .
H11B C110 H11C 109.5 . .
C113 C111 C112 113.1(12) . .
C113 C111 C106 114.5(10) . .
C112 C111 C106 108.2(10) . .
C113 C111 H111 106.9 . .
C112 C111 H111 106.9 . .
C106 C111 H111 106.9 . .
C111 C112 H11D 109.5 . .
C111 C112 H11E 109.5 . .
H11D C112 H11E 109.5 . .
C111 C112 H11F 109.5 . .
H11D C112 H11F 109.5 . .
H11E C112 H11F 109.5 . .
C111 C113 H11G 109.5 . .
C111 C113 H11H 109.5 . .
H11G C113 H11H 109.5 . .
C111 C113 H11I 109.5 . .
H11G C113 H11I 109.5 . .
H11H C113 H11I 109.5 . .
C02A C01A C02A 111.5(7) . 2_655
C02A C01A C02A 111.5(7) . 3_665
C02A C01A C02A 111.5(7) 2_655 3_665
C02A C01A H01A 107.4 . .
C02A C01A H01A 107.4 2_655 .
C02A C01A H01A 107.4 3_665 .
C03A C02A C07A 122.6(12) . .
C03A C02A C01A 125.0(12) . .
C07A C02A C01A 112.3(10) . .
C02A C03A C04A 120.5(14) . .
C02A C03A H03A 119.8 . .
C04A C03A H03A 119.8 . .
C05A C04A C03A 116.1(12) . .
C05A C04A C08A 122.6(13) . .
C03A C04A C08A 121.3(13) . .
C06A C05A C04A 122.9(12) . .
C06A C05A H05A 118.5 . .
C04A C05A H05A 118.5 . .
C07A C06A C05A 119.7(11) . .
C07A C06A C11B 117.2(12) . .
C05A C06A C11B 123.1(12) . .
C06A C07A C02A 118.1(11) . .
C06A C07A H07A 121.0 . .
C02A C07A H07A 121.0 . .
C04A C08A C10B 113.2(15) . .
C04A C08A C09A 112.5(14) . .
C10B C08A C09A 110.5(15) . .
C04A C08A H08A 106.7 . .
C10B C08A H08A 106.7 . .
C09A C08A H08A 106.7 . .
C08A C09A H09A 109.5 . .
C08A C09A H09B 109.5 . .
H09A C09A H09B 109.5 . .
C08A C09A H09C 109.5 . .
H09A C09A H09C 109.5 . .
H09B C09A H09C 109.5 . .
C08A C10B H10G 109.5 . .
C08A C10B H10H 109.5 . .
H10G C10B H10H 109.5 . .
C08A C10B H10I 109.5 . .
H10G C10B H10I 109.5 . .
H10H C10B H10I 109.5 . .
C12B C11B C13B 116.4(13) . .
C12B C11B C06A 113.6(13) . .
C13B C11B C06A 112.2(12) . .
C12B C11B H11J 104.4 . .
C13B C11B H11J 104.4 . .
C06A C11B H11J 104.4 . .
C11B C12B H12D 109.5 . .
C11B C12B H12E 109.5 . .
H12D C12B H12E 109.5 . .
C11B C12B H12F 109.5 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
C11B C13B H13D 109.5 . .
C11B C13B H13E 109.5 . .
H13D C13B H13E 109.5 . .
C11B C13B H13F 109.5 . .
H13D C13B H13F 109.5 . .
H13E C13B H13F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.534(4) 3_565
C1 C2 1.534(4) 2_665
C1 C2 1.534(4) .
C1 H1 1.0000 .
C2 C3 1.378(6) .
C2 C7 1.402(6) .
C3 C4 1.416(6) .
C3 H3 0.9500 .
C4 C5 1.388(6) .
C4 C8 1.508(6) .
C5 C6 1.399(6) .
C5 H5 0.9500 .
C6 C7 1.387(6) .
C6 C11 1.519(6) .
C7 H7 0.9500 .
C8 C10 1.524(7) .
C8 C9 1.530(8) .
C8 H8 1.0000 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.519(8) .
C11 C13 1.532(8) .
C11 H11 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C21 C22 1.524(5) .
C21 C22 1.524(5) 2_665
C21 C22 1.524(5) 3_565
C21 H21 1.0000 .
C22 C23 1.376(6) .
C22 C27 1.405(6) .
C23 C24 1.411(7) .
C23 H23 0.9500 .
C24 C25 1.394(7) .
C24 C28 1.512(7) .
C25 C26 1.393(7) .
C25 H25 0.9500 .
C26 C27 1.392(7) .
C26 C31 1.521(7) .
C27 H27 0.9500 .
C28 C30 1.511(8) .
C28 C29 1.547(9) .
C28 H28 1.0000 .
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 C32 1.513(8) .
C31 C33 1.523(7) .
C31 H31 1.0000 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C41 C42 1.535(12) .
C41 C42 1.535(12) 2
C41 C42 1.535(12) 3
C41 H41 1.0000 .
C42 C43 1.390(12) .
C42 C47 1.404(12) .
C43 C44 1.407(11) .
C43 H43 0.9500 .
C44 C45 1.406(11) .
C44 C48 1.530(13) .
C45 C46 1.407(11) .
C45 H45 0.9500 .
C46 C47 1.397(11) .
C46 C51 1.530(11) .
C47 H47 0.9500 .
C48 C49 1.525(15) .
C48 C50 1.552(14) .
C48 H48 1.0000 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C52 1.517(13) .
C51 C53 1.519(14) .
C51 H51 1.0000 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C41A C42A 1.527(13) 2
C41A C42A 1.527(13) 3
C41A C42A 1.527(13) .
C41A H41A 1.0000 .
C42A C43A 1.384(13) .
C42A C47A 1.397(14) .
C43A C44A 1.409(12) .
C43A H43A 0.9500 .
C44A C45A 1.371(12) .
C44A C48A 1.523(15) .
C45A C46A 1.389(11) .
C45A H45A 0.9500 .
C46A C47A 1.398(11) .
C46A C51A 1.503(13) .
C47A H47A 0.9500 .
C48A C49A 1.512(15) .
C48A C50A 1.544(17) .
C48A H48A 1.0000 .
C49A H49D 0.9800 .
C49A H49E 0.9800 .
C49A H49F 0.9800 .
C50A H50D 0.9800 .
C50A H50E 0.9800 .
C50A H50F 0.9800 .
C51A C52A 1.517(15) .
C51A C53A 1.528(15) .
C51A H51A 1.0000 .
C52A H52D 0.9800 .
C52A H52E 0.9800 .
C52A H52F 0.9800 .
C53A H53D 0.9800 .
C53A H53E 0.9800 .
C53A H53F 0.9800 .
C61 C62 1.565(10) .
C61 C62 1.565(10) 3
C61 C62 1.565(10) 2
C61 H61 1.0000 .
C62 C63 1.378(12) .
C62 C67 1.415(12) .
C63 C64 1.416(13) .
C63 H63 0.9500 .
C64 C65 1.379(13) .
C64 C68 1.513(13) .
C65 C66 1.391(13) .
C65 H65 0.9500 .
C66 C67 1.401(13) .
C66 C71 1.537(12) .
C67 H67 0.9500 .
C68 C69 1.529(15) .
C68 C70 1.566(17) .
C68 H68 1.0000 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 C73 1.496(13) .
C71 C72 1.526(15) .
C71 H71 1.0000 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C61A C62A 1.489(10) .
C61A C62A 1.489(10) 3
C61A C62A 1.489(10) 2
C61A H61A 1.0000 .
C62A C67A 1.389(14) .
C62A C63A 1.392(13) .
C63A C64A 1.422(14) .
C63A H63A 0.9500 .
C64A C65A 1.394(14) .
C64A C68A 1.501(14) .
C65A C66A 1.389(15) .
C65A H65A 0.9500 .
C66A C67A 1.374(15) .
C66A C71A 1.522(13) .
C67A H67A 0.9500 .
C68A C69A 1.506(16) .
C68A C70A 1.549(17) .
C68A H68A 1.0000 .
C69A H69D 0.9800 .
C69A H69E 0.9800 .
C69A H69F 0.9800 .
C70A H70D 0.9800 .
C70A H70E 0.9800 .
C70A H70F 0.9800 .
C71A C73A 1.498(15) .
C71A C72A 1.539(15) .
C71A H71A 1.0000 .
C72A H72D 0.9800 .
C72A H72E 0.9800 .
C72A H72F 0.9800 .
C73A H73D 0.9800 .
C73A H73E 0.9800 .
C73A H73F 0.9800 .
C81 C82 1.518(14) 3_665
C81 C82 1.518(14) 2_655
C81 C82 1.518(14) .
C81 H81 1.0000 .
C82 C83 1.371(13) .
C82 C87 1.396(14) .
C83 C84 1.419(14) .
C83 H83 0.9500 .
C84 C85 1.385(13) .
C84 C88 1.512(13) .
C85 C86 1.395(13) .
C85 H85 0.9500 .
C86 C87 1.365(13) .
C86 C91 1.512(12) .
C87 H87 0.9500 .
C88 C90 1.520(15) .
C88 C89 1.528(15) .
C88 H88 1.0000 .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C91 C93 1.521(14) .
C91 C92 1.532(15) .
C91 H91 1.0000 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C81A C82A 1.577(14) .
C81A C82A 1.577(14) 3_665
C81A C82A 1.577(14) 2_655
C81A H81A 1.0000 .
C82A C83A 1.387(16) .
C82A C87A 1.423(15) .
C83A C84A 1.420(15) .
C83A H83A 0.9500 .
C84A C85A 1.388(15) .
C84A C88A 1.517(15) .
C85A C86A 1.397(15) .
C85A H85A 0.9500 .
C86A C87A 1.397(15) .
C86A C91A 1.538(14) .
C87A H87A 0.9500 .
C88A C89A 1.538(17) .
C88A C90A 1.539(17) .
C88A H88A 1.0000 .
C89A H89D 0.9800 .
C89A H89E 0.9800 .
C89A H89F 0.9800 .
C90A H90D 0.9800 .
C90A H90E 0.9800 .
C90A H90F 0.9800 .
C91A C93A 1.515(15) .
C91A C92A 1.518(17) .
C91A H91A 1.0000 .
C92A H92D 0.9800 .
C92A H92E 0.9800 .
C92A H92F 0.9800 .
C93A H93D 0.9800 .
C93A H93E 0.9800 .
C93A H93F 0.9800 .
C101 C102 1.582(11) 2_655
C101 C102 1.582(11) 3_665
C101 C102 1.582(11) .
C101 H101 1.0000 .
C102 C103 1.393(13) .
C102 C107 1.427(13) .
C103 C104 1.408(14) .
C103 H103 0.9500 .
C104 C105 1.395(13) .
C104 C108 1.504(14) .
C105 C106 1.390(14) .
C105 H105 0.9500 .
C106 C107 1.383(14) .
C106 C111 1.528(13) .
C107 H107 0.9500 .
C108 C109 1.515(16) .
C108 C110 1.542(16) .
C108 H108 1.0000 .
C109 H10D 0.9800 .
C109 H10E 0.9800 .
C109 H10F 0.9800 .
C110 H11A 0.9800 .
C110 H11B 0.9800 .
C110 H11C 0.9800 .
C111 C113 1.488(15) .
C111 C112 1.512(15) .
C111 H111 1.0000 .
C112 H11D 0.9800 .
C112 H11E 0.9800 .
C112 H11F 0.9800 .
C113 H11G 0.9800 .
C113 H11H 0.9800 .
C113 H11I 0.9800 .
C01A C02A 1.467(12) .
C01A C02A 1.467(12) 2_655
C01A C02A 1.467(12) 3_665
C01A H01A 1.0000 .
C02A C03A 1.361(14) .
C02A C07A 1.383(14) .
C03A C04A 1.406(15) .
C03A H03A 0.9500 .
C04A C05A 1.388(14) .
C04A C08A 1.505(14) .
C05A C06A 1.386(14) .
C05A H05A 0.9500 .
C06A C07A 1.369(14) .
C06A C11B 1.501(14) .
C07A H07A 0.9500 .
C08A C10B 1.533(18) .
C08A C09A 1.545(17) .
C08A H08A 1.0000 .
C09A H09A 0.9800 .
C09A H09B 0.9800 .
C09A H09C 0.9800 .
C10B H10G 0.9800 .
C10B H10H 0.9800 .
C10B H10I 0.9800 .
C11B C12B 1.473(16) .
C11B C13B 1.493(15) .
C11B H11J 1.0000 .
C12B H12D 0.9800 .
C12B H12E 0.9800 .
C12B H12F 0.9800 .
C13B H13D 0.9800 .
C13B H13E 0.9800 .
C13B H13F 0.9800 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168335770
