#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:18:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180132 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/30/7103080.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_7103080
loop_
_publ_author_name
'Banerjee, Moloy'
'Vyas, Vijay S'
'Lindeman, Sergey V'
'Rathore, Rajendra'
_publ_section_title
;
 Isolation and X-ray structural characterization of
 tetraisopropylpyrene cation radical.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1889
_journal_page_last               1891
_journal_paper_doi               10.1039/b800168e
_journal_year                    2008
_chemical_formula_sum            'C28 H34'
_chemical_formula_weight         370.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.595(4)
_cell_angle_beta                 92.311(4)
_cell_angle_gamma                115.064(3)
_cell_formula_units_Z            4
_cell_length_a                   11.3272(7)
_cell_length_b                   12.6764(7)
_cell_length_c                   16.9660(12)
_cell_measurement_reflns_used    3102
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      64
_cell_measurement_theta_min      4
_cell_volume                     2192.2(2)
_computing_cell_refinement       'SAINT v7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 v2.1-4 (Bruker, 2007)'
_computing_data_reduction        'TWINABS-2007/5 (Bruker, 2007)'
_computing_molecular_graphics    'XP v5.1 (Bruker, 1998)'
_computing_publication_material  'XCIF v6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 v.97-2 (Sheldrick, 1993-1997)'
_computing_structure_solution    'XS/SHELXTL v6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX2 CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25845
_diffrn_reflns_theta_full        67.24
_diffrn_reflns_theta_max         67.24
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.9727
_exptl_absorpt_correction_T_min  0.9130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS. Program for empirical absorption correction of
area-detector data. University of Goetingen. Germany.
Sheldrick, G. M. 1996
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1048P)²+0.3545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.1900
_reflns_number_gt                5047
_reflns_number_total             7547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800168e.txt
_cod_data_source_block           raj0k4
_cod_database_code               7103080
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.38483(19) 0.37211(18) 0.74743(11) 0.0290(5) Uani 1 1 d . . .
C2 C 0.2939(2) 0.34418(19) 0.80640(12) 0.0299(5) Uani 1 1 d . . .
C3 C 0.1956(2) 0.22894(19) 0.80561(12) 0.0323(5) Uani 1 1 d . . .
C4 C 0.1911(2) 0.14568(19) 0.74548(13) 0.0350(5) Uani 1 1 d . . .
H4 H 0.1247 0.0682 0.7448 0.042 Uiso 1 1 calc R . .
C5 C 0.2770(2) 0.16845(19) 0.68666(13) 0.0347(5) Uani 1 1 d . . .
C6 C 0.3764(2) 0.28334(18) 0.68682(12) 0.0306(5) Uani 1 1 d . . .
C7 C 0.4700(2) 0.31551(19) 0.62853(12) 0.0343(5) Uani 1 1 d . . .
H7 H 0.4645 0.2580 0.5872 0.041 Uiso 1 1 calc R . .
C8 C 0.5654(2) 0.42470(19) 0.63054(13) 0.0346(5) Uani 1 1 d . . .
H8 H 0.6254 0.4418 0.5907 0.042 Uiso 1 1 calc R . .
C9 C 0.48637(19) 0.48939(18) 0.74834(11) 0.0292(5) Uani 1 1 d . . .
C10 C 0.5796(2) 0.51625(19) 0.69066(12) 0.0316(5) Uani 1 1 d . . .
C11 C 0.6813(2) 0.6304(2) 0.69415(13) 0.0351(5) Uani 1 1 d . . .
C12 C 0.6836(2) 0.7152(2) 0.75269(13) 0.0370(5) Uani 1 1 d . . .
H12 H 0.7511 0.7923 0.7541 0.044 Uiso 1 1 calc R . .
C13 C 0.5929(2) 0.69346(19) 0.80885(13) 0.0346(5) Uani 1 1 d . . .
C14 C 0.4940(2) 0.57889(19) 0.80809(12) 0.0313(5) Uani 1 1 d . . .
C15 C 0.4002(2) 0.5466(2) 0.86630(13) 0.0350(5) Uani 1 1 d . . .
H15 H 0.4042 0.6048 0.9066 0.042 Uiso 1 1 calc R . .
C16 C 0.3063(2) 0.4365(2) 0.86585(13) 0.0359(5) Uani 1 1 d . . .
H16 H 0.2468 0.4195 0.9060 0.043 Uiso 1 1 calc R . .
C17 C 0.0948(2) 0.1961(2) 0.86655(13) 0.0362(5) Uani 1 1 d . . .
H17 H 0.1379 0.2476 0.9168 0.043 Uiso 1 1 calc R . .
C18 C 0.0465(2) 0.0703(2) 0.88560(14) 0.0455(6) Uani 1 1 d . . .
H18A H -0.0174 0.0555 0.9255 0.068 Uiso 1 1 calc R . .
H18B H 0.1205 0.0571 0.9064 0.068 Uiso 1 1 calc R . .
H18C H 0.0051 0.0170 0.8373 0.068 Uiso 1 1 calc R . .
C19 C -0.0192(2) 0.2231(3) 0.84001(16) 0.0524(7) Uani 1 1 d . . .
H19A H 0.0146 0.3048 0.8285 0.079 Uiso 1 1 calc R . .
H19B H -0.0786 0.2105 0.8824 0.079 Uiso 1 1 calc R . .
H19C H -0.0666 0.1713 0.7921 0.079 Uiso 1 1 calc R . .
C20 C 0.2610(2) 0.0691(2) 0.62458(13) 0.0410(6) Uani 1 1 d . . .
H20 H 0.3352 0.0993 0.5900 0.049 Uiso 1 1 calc R . .
C21 C 0.2663(3) -0.0337(2) 0.66159(15) 0.0491(6) Uani 1 1 d . . .
H21A H 0.2549 -0.0959 0.6197 0.074 Uiso 1 1 calc R . .
H21B H 0.1962 -0.0633 0.6973 0.074 Uiso 1 1 calc R . .
H21C H 0.3511 -0.0084 0.6917 0.074 Uiso 1 1 calc R . .
C22 C 0.1335(3) 0.0289(2) 0.57190(16) 0.0614(8) Uani 1 1 d . . .
H22A H 0.1253 -0.0351 0.5324 0.092 Uiso 1 1 calc R . .
H22B H 0.1342 0.0946 0.5448 0.092 Uiso 1 1 calc R . .
H22C H 0.0592 0.0016 0.6047 0.092 Uiso 1 1 calc R . .
C23 C 0.7834(2) 0.6639(2) 0.63396(14) 0.0420(6) Uani 1 1 d . . .
H23 H 0.7812 0.5892 0.6084 0.050 Uiso 1 1 calc R . .
C24 C 0.7476(4) 0.7221(3) 0.5692(2) 0.0926(13) Uani 1 1 d . . .
H24A H 0.8140 0.7423 0.5308 0.139 Uiso 1 1 calc R . .
H24B H 0.7430 0.7936 0.5923 0.139 Uiso 1 1 calc R . .
H24C H 0.6623 0.6685 0.5424 0.139 Uiso 1 1 calc R . .
C25 C 0.9213(3) 0.7356(3) 0.6723(2) 0.0918(13) Uani 1 1 d . . .
H25A H 0.9834 0.7543 0.6312 0.138 Uiso 1 1 calc R . .
H25B H 0.9427 0.6904 0.7100 0.138 Uiso 1 1 calc R . .
H25C H 0.9268 0.8084 0.7003 0.138 Uiso 1 1 calc R . .
C26 C 0.6051(2) 0.7905(2) 0.87214(14) 0.0407(6) Uani 1 1 d . . .
H26 H 0.5156 0.7720 0.8892 0.049 Uiso 1 1 calc R . .
C27 C 0.6898(3) 0.7911(3) 0.94450(16) 0.0661(8) Uani 1 1 d . . .
H27A H 0.6968 0.8535 0.9851 0.099 Uiso 1 1 calc R . .
H27B H 0.7772 0.8049 0.9290 0.099 Uiso 1 1 calc R . .
H27C H 0.6498 0.7153 0.9659 0.099 Uiso 1 1 calc R . .
C28 C 0.6577(3) 0.9121(2) 0.84285(18) 0.0615(8) Uani 1 1 d . . .
H28A H 0.6626 0.9701 0.8862 0.092 Uiso 1 1 calc R . .
H28B H 0.5990 0.9117 0.7987 0.092 Uiso 1 1 calc R . .
H28C H 0.7451 0.9324 0.8249 0.092 Uiso 1 1 calc R . .
C1A C 0.45222(19) 0.93974(18) 0.49805(12) 0.0284(5) Uani 1 1 d . . .
C2A C 0.4627(2) 0.86722(18) 0.55569(12) 0.0303(5) Uani 1 1 d . . .
C3A C 0.3660(2) 0.75036(19) 0.55356(12) 0.0328(5) Uani 1 1 d . . .
C4A C 0.2646(2) 0.71007(19) 0.49404(13) 0.0338(5) Uani 1 1 d . . .
H4A H 0.1994 0.6320 0.4932 0.041 Uiso 1 1 calc R . .
C5A C 0.2524(2) 0.77647(19) 0.43558(12) 0.0315(5) Uani 1 1 d . . .
C6A C 0.3467(2) 0.89332(18) 0.43758(12) 0.0307(5) Uani 1 1 d . . .
C7A C 0.3410(2) 0.9702(2) 0.38120(13) 0.0370(5) Uani 1 1 d . . .
H7A H 0.2718 0.9408 0.3402 0.044 Uiso 1 1 calc R . .
C8A C 0.4304(2) 1.0827(2) 0.38452(13) 0.0358(5) Uani 1 1 d . . .
H8A H 0.4221 1.1300 0.3460 0.043 Uiso 1 1 calc R . .
C17A C 0.3662(2) 0.6722(2) 0.61767(13) 0.0366(5) Uani 1 1 d . . .
H17A H 0.4595 0.6935 0.6353 0.044 Uiso 1 1 calc R . .
C18A C 0.3019(3) 0.6975(3) 0.68959(15) 0.0586(8) Uani 1 1 d . . .
H18D H 0.3027 0.6472 0.7303 0.088 Uiso 1 1 calc R . .
H18E H 0.2113 0.6817 0.6736 0.088 Uiso 1 1 calc R . .
H18F H 0.3503 0.7799 0.7110 0.088 Uiso 1 1 calc R . .
C19A C 0.3022(3) 0.5420(2) 0.58909(16) 0.0551(7) Uani 1 1 d . . .
H19D H 0.3446 0.5271 0.5430 0.083 Uiso 1 1 calc R . .
H19E H 0.2092 0.5172 0.5741 0.083 Uiso 1 1 calc R . .
H19F H 0.3118 0.4978 0.6318 0.083 Uiso 1 1 calc R . .
C20A C 0.1373(2) 0.72390(19) 0.37273(13) 0.0364(5) Uani 1 1 d . . .
H20A H 0.1689 0.7599 0.3229 0.044 Uiso 1 1 calc R . .
C21A C 0.0839(2) 0.5918(2) 0.35335(15) 0.0474(6) Uani 1 1 d . . .
H21D H 0.0110 0.5648 0.3123 0.071 Uiso 1 1 calc R . .
H21E H 0.0531 0.5535 0.4012 0.071 Uiso 1 1 calc R . .
H21F H 0.1532 0.5721 0.3341 0.071 Uiso 1 1 calc R . .
C22A C 0.0277(2) 0.7573(2) 0.39649(16) 0.0538(7) Uani 1 1 d . . .
H22D H -0.0455 0.7229 0.3554 0.081 Uiso 1 1 calc R . .
H22E H 0.0605 0.8427 0.4022 0.081 Uiso 1 1 calc R . .
H22F H -0.0021 0.7275 0.4471 0.081 Uiso 1 1 calc R . .
C1B C 0.54837(19) 0.05983(18) -0.00008(12) 0.0296(5) Uani 1 1 d . . .
C2B C 0.6569(2) 0.10797(19) 0.05823(12) 0.0308(5) Uani 1 1 d . . .
C3B C 0.7515(2) 0.22422(19) 0.05728(12) 0.0317(5) Uani 1 1 d . . .
C4B C 0.7348(2) 0.28890(19) -0.00089(12) 0.0333(5) Uani 1 1 d . . .
H4B H 0.7990 0.3671 -0.0015 0.040 Uiso 1 1 calc R . .
C5B C 0.6300(2) 0.24622(19) -0.05825(12) 0.0322(5) Uani 1 1 d . . .
C6B C 0.5350(2) 0.12984(19) -0.05841(12) 0.0306(5) Uani 1 1 d . . .
C7B C 0.4246(2) 0.0773(2) -0.11614(13) 0.0351(5) Uani 1 1 d . . .
H7B H 0.4145 0.1224 -0.1558 0.042 Uiso 1 1 calc R . .
C8B C 0.6650(2) 0.0338(2) 0.11574(13) 0.0358(5) Uani 1 1 d . . .
H8B H 0.7366 0.0645 0.1551 0.043 Uiso 1 1 calc R . .
C17B C 0.8724(2) 0.2774(2) 0.11588(13) 0.0362(5) Uani 1 1 d . . .
H17B H 0.8470 0.2414 0.1665 0.043 Uiso 1 1 calc R . .
C18B C 0.9790(2) 0.2449(2) 0.08564(16) 0.0499(6) Uani 1 1 d . . .
H18G H 1.0563 0.2796 0.1237 0.075 Uiso 1 1 calc R . .
H18H H 1.0023 0.2747 0.0342 0.075 Uiso 1 1 calc R . .
H18I H 0.9468 0.1595 0.0796 0.075 Uiso 1 1 calc R . .
C19B C 0.9268(2) 0.4098(2) 0.13544(15) 0.0461(6) Uani 1 1 d . . .
H19G H 1.0037 0.4370 0.1735 0.069 Uiso 1 1 calc R . .
H19H H 0.8599 0.4295 0.1586 0.069 Uiso 1 1 calc R . .
H19I H 0.9517 0.4478 0.0868 0.069 Uiso 1 1 calc R . .
C20B C 0.6215(2) 0.3220(2) -0.12153(13) 0.0371(5) Uani 1 1 d . . .
H20B H 0.5268 0.3005 -0.1351 0.045 Uiso 1 1 calc R . .
C21B C 0.6772(3) 0.2941(3) -0.19636(15) 0.0576(7) Uani 1 1 d . . .
H21G H 0.6717 0.3431 -0.2369 0.086 Uiso 1 1 calc R . .
H21H H 0.6269 0.2114 -0.2162 0.086 Uiso 1 1 calc R . .
H21I H 0.7688 0.3100 -0.1842 0.086 Uiso 1 1 calc R . .
C22B C 0.6885(3) 0.4534(2) -0.09447(17) 0.0547(7) Uani 1 1 d . . .
H22G H 0.6790 0.4968 -0.1377 0.082 Uiso 1 1 calc R . .
H22H H 0.7816 0.4770 -0.0802 0.082 Uiso 1 1 calc R . .
H22I H 0.6479 0.4706 -0.0482 0.082 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
C2 C1 C6 119.96(19) . . ?
C2 C1 C9 120.47(18) . . ?
C6 C1 C9 119.57(18) . . ?
C3 C2 C1 120.16(19) . . ?
C3 C2 C16 122.04(19) . . ?
C1 C2 C16 117.80(19) . . ?
C4 C3 C2 117.83(19) . . ?
C4 C3 C17 120.4(2) . . ?
C2 C3 C17 121.79(18) . . ?
C5 C4 C3 124.2(2) . . ?
C5 C4 H4 117.9 . . ?
C3 C4 H4 117.9 . . ?
C4 C5 C6 118.6(2) . . ?
C4 C5 C20 118.7(2) . . ?
C6 C5 C20 122.61(19) . . ?
C5 C6 C1 119.16(19) . . ?
C5 C6 C7 122.80(19) . . ?
C1 C6 C7 118.04(19) . . ?
C8 C7 C6 121.9(2) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C10 122.29(19) . . ?
C7 C8 H8 118.9 . . ?
C10 C8 H8 118.9 . . ?
C10 C9 C14 119.85(19) . . ?
C10 C9 C1 120.34(18) . . ?
C14 C9 C1 119.80(18) . . ?
C11 C10 C9 119.64(19) . . ?
C11 C10 C8 122.58(19) . . ?
C9 C10 C8 117.79(19) . . ?
C12 C11 C10 118.4(2) . . ?
C12 C11 C23 119.7(2) . . ?
C10 C11 C23 121.82(19) . . ?
C13 C12 C11 123.7(2) . . ?
C13 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
C12 C13 C14 118.45(19) . . ?
C12 C13 C26 120.2(2) . . ?
C14 C13 C26 121.25(19) . . ?
C13 C14 C9 119.81(19) . . ?
C13 C14 C15 122.46(19) . . ?
C9 C14 C15 117.72(19) . . ?
C16 C15 C14 122.3(2) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C2 121.9(2) . . ?
C15 C16 H16 119.1 . . ?
C2 C16 H16 119.1 . . ?
C18 C17 C3 113.93(18) . . ?
C18 C17 C19 111.1(2) . . ?
C3 C17 C19 109.98(18) . . ?
C18 C17 H17 107.1 . . ?
C3 C17 H17 107.1 . . ?
C19 C17 H17 107.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C5 112.01(19) . . ?
C21 C20 C22 110.1(2) . . ?
C5 C20 C22 111.0(2) . . ?
C21 C20 H20 107.9 . . ?
C5 C20 H20 107.9 . . ?
C22 C20 H20 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C25 112.9(3) . . ?
C24 C23 C11 110.7(2) . . ?
C25 C23 C11 112.7(2) . . ?
C24 C23 H23 106.7 . . ?
C25 C23 H23 106.7 . . ?
C11 C23 H23 106.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C13 C26 C27 109.90(19) . . ?
C13 C26 C28 113.7(2) . . ?
C27 C26 C28 110.5(2) . . ?
C13 C26 H26 107.5 . . ?
C27 C26 H26 107.5 . . ?
C28 C26 H26 107.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C6A C1A C2A 119.92(19) . . ?
C6A C1A C1A 120.3(2) . 2_676 ?
C2A C1A C1A 119.8(2) . 2_676 ?
C3A C2A C1A 119.6(2) . . ?
C3A C2A C8A 122.19(19) . 2_676 ?
C1A C2A C8A 118.1(2) . 2_676 ?
C4A C3A C2A 118.06(19) . . ?
C4A C3A C17A 120.0(2) . . ?
C2A C3A C17A 121.8(2) . . ?
C3A C4A C5A 124.3(2) . . ?
C3A C4A H4A 117.9 . . ?
C5A C4A H4A 117.9 . . ?
C4A C5A C6A 118.3(2) . . ?
C4A C5A C20A 120.2(2) . . ?
C6A C5A C20A 121.48(18) . . ?
C5A C6A C1A 119.76(19) . . ?
C5A C6A C7A 122.7(2) . . ?
C1A C6A C7A 117.56(19) . . ?
C8A C7A C6A 122.2(2) . . ?
C8A C7A H7A 118.9 . . ?
C6A C7A H7A 118.9 . . ?
C7A C8A C2A 122.0(2) . 2_676 ?
C7A C8A H8A 119.0 . . ?
C2A C8A H8A 119.0 2_676 . ?
C19A C17A C18A 110.4(2) . . ?
C19A C17A C3A 113.85(19) . . ?
C18A C17A C3A 110.14(18) . . ?
C19A C17A H17A 107.4 . . ?
C18A C17A H17A 107.4 . . ?
C3A C17A H17A 107.4 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C21A C20A C5A 114.35(19) . . ?
C21A C20A C22A 110.2(2) . . ?
C5A C20A C22A 110.48(18) . . ?
C21A C20A H20A 107.2 . . ?
C5A C20A H20A 107.2 . . ?
C22A C20A H20A 107.2 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20A C22A H22D 109.5 . . ?
C20A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C20A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C6B C1B C2B 119.91(19) . . ?
C6B C1B C1B 120.0(2) . 2_655 ?
C2B C1B C1B 120.1(2) . 2_655 ?
C3B C2B C1B 119.77(19) . . ?
C3B C2B C8B 122.70(19) . . ?
C1B C2B C8B 117.5(2) . . ?
C4B C3B C2B 118.31(19) . . ?
C4B C3B C17B 120.1(2) . . ?
C2B C3B C17B 121.59(19) . . ?
C5B C4B C3B 123.9(2) . . ?
C5B C4B H4B 118.0 . . ?
C3B C4B H4B 118.0 . . ?
C4B C5B C6B 118.43(19) . . ?
C4B C5B C20B 120.5(2) . . ?
C6B C5B C20B 121.00(19) . . ?
C5B C6B C1B 119.63(19) . . ?
C5B C6B C7B 122.49(19) . . ?
C1B C6B C7B 117.9(2) . . ?
C8B C7B C6B 121.9(2) 2_655 . ?
C8B C7B H7B 119.1 2_655 . ?
C6B C7B H7B 119.1 . . ?
C7B C8B C2B 122.6(2) 2_655 . ?
C7B C8B H8B 118.7 2_655 . ?
C2B C8B H8B 118.7 . . ?
C3B C17B C19B 114.43(18) . . ?
C3B C17B C18B 110.17(18) . . ?
C19B C17B C18B 109.9(2) . . ?
C3B C17B H17B 107.3 . . ?
C19B C17B H17B 107.3 . . ?
C18B C17B H17B 107.3 . . ?
C17B C18B H18G 109.5 . . ?
C17B C18B H18H 109.5 . . ?
H18G C18B H18H 109.5 . . ?
C17B C18B H18I 109.5 . . ?
H18G C18B H18I 109.5 . . ?
H18H C18B H18I 109.5 . . ?
C17B C19B H19G 109.5 . . ?
C17B C19B H19H 109.5 . . ?
H19G C19B H19H 109.5 . . ?
C17B C19B H19I 109.5 . . ?
H19G C19B H19I 109.5 . . ?
H19H C19B H19I 109.5 . . ?
C21B C20B C5B 109.71(19) . . ?
C21B C20B C22B 110.5(2) . . ?
C5B C20B C22B 113.68(19) . . ?
C21B C20B H20B 107.6 . . ?
C5B C20B H20B 107.6 . . ?
C22B C20B H20B 107.6 . . ?
C20B C21B H21G 109.5 . . ?
C20B C21B H21H 109.5 . . ?
H21G C21B H21H 109.5 . . ?
C20B C21B H21I 109.5 . . ?
H21G C21B H21I 109.5 . . ?
H21H C21B H21I 109.5 . . ?
C20B C22B H22G 109.5 . . ?
C20B C22B H22H 109.5 . . ?
H22G C22B H22H 109.5 . . ?
C20B C22B H22I 109.5 . . ?
H22G C22B H22I 109.5 . . ?
H22H C22B H22I 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.421(3) . ?
C1 C6 1.431(3) . ?
C1 C9 1.442(3) . ?
C2 C3 1.411(3) . ?
C2 C16 1.437(3) . ?
C3 C4 1.391(3) . ?
C3 C17 1.519(3) . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.414(3) . ?
C5 C20 1.519(3) . ?
C6 C7 1.432(3) . ?
C7 C8 1.344(3) . ?
C7 H7 0.9500 . ?
C8 C10 1.432(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(3) . ?
C9 C14 1.431(3) . ?
C10 C11 1.412(3) . ?
C11 C12 1.395(3) . ?
C11 C23 1.520(3) . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.408(3) . ?
C13 C26 1.522(3) . ?
C14 C15 1.433(3) . ?
C15 C16 1.348(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.518(3) . ?
C17 C19 1.530(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.512(3) . ?
C20 C22 1.532(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.505(4) . ?
C23 C25 1.520(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.524(4) . ?
C26 C28 1.532(4) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C1A C6A 1.427(3) . ?
C1A C2A 1.429(3) . ?
C1A C1A 1.445(4) 2_676 ?
C2A C3A 1.417(3) . ?
C2A C8A 1.430(3) 2_676 ?
C3A C4A 1.388(3) . ?
C3A C17A 1.529(3) . ?
C4A C5A 1.390(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.409(3) . ?
C5A C20A 1.523(3) . ?
C6A C7A 1.437(3) . ?
C7A C8A 1.350(3) . ?
C7A H7A 0.9500 . ?
C8A C2A 1.430(3) 2_676 ?
C8A H8A 0.9500 . ?
C17A C19A 1.522(3) . ?
C17A C18A 1.526(3) . ?
C17A H17A 1.0000 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A C21A 1.522(3) . ?
C20A C22A 1.530(3) . ?
C20A H20A 1.0000 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C1B C6B 1.426(3) . ?
C1B C2B 1.426(3) . ?
C1B C1B 1.447(4) 2_655 ?
C2B C3B 1.409(3) . ?
C2B C8B 1.434(3) . ?
C3B C4B 1.388(3) . ?
C3B C17B 1.523(3) . ?
C4B C5B 1.388(3) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.410(3) . ?
C5B C20B 1.523(3) . ?
C6B C7B 1.435(3) . ?
C7B C8B 1.344(3) 2_655 ?
C7B H7B 0.9500 . ?
C8B C7B 1.344(3) 2_655 ?
C8B H8B 0.9500 . ?
C17B C19B 1.525(3) . ?
C17B C18B 1.526(3) . ?
C17B H17B 1.0000 . ?
C18B H18G 0.9800 . ?
C18B H18H 0.9800 . ?
C18B H18I 0.9800 . ?
C19B H19G 0.9800 . ?
C19B H19H 0.9800 . ?
C19B H19I 0.9800 . ?
C20B C21B 1.522(3) . ?
C20B C22B 1.530(3) . ?
C20B H20B 1.0000 . ?
C21B H21G 0.9800 . ?
C21B H21H 0.9800 . ?
C21B H21I 0.9800 . ?
C22B H22G 0.9800 . ?
C22B H22H 0.9800 . ?
C22B H22I 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.3(3) . . . . ?
C9 C1 C2 C3 -179.35(18) . . . . ?
C6 C1 C2 C16 -179.87(18) . . . . ?
C9 C1 C2 C16 0.5(3) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C16 C2 C3 C4 179.74(19) . . . . ?
C1 C2 C3 C17 -178.69(18) . . . . ?
C16 C2 C3 C17 1.5(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C17 C3 C4 C5 178.6(2) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C3 C4 C5 C20 179.9(2) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C20 C5 C6 C1 179.99(19) . . . . ?
C4 C5 C6 C7 179.9(2) . . . . ?
C20 C5 C6 C7 0.1(3) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C9 C1 C6 C5 179.66(18) . . . . ?
C2 C1 C6 C7 179.90(18) . . . . ?
C9 C1 C6 C7 -0.4(3) . . . . ?
C5 C6 C7 C8 -178.7(2) . . . . ?
C1 C6 C7 C8 1.4(3) . . . . ?
C6 C7 C8 C10 -0.3(3) . . . . ?
C2 C1 C9 C10 178.12(18) . . . . ?
C6 C1 C9 C10 -1.5(3) . . . . ?
C2 C1 C9 C14 -1.3(3) . . . . ?
C6 C1 C9 C14 179.07(18) . . . . ?
C14 C9 C10 C11 1.7(3) . . . . ?
C1 C9 C10 C11 -177.65(19) . . . . ?
C14 C9 C10 C8 -178.03(18) . . . . ?
C1 C9 C10 C8 2.6(3) . . . . ?
C7 C8 C10 C11 178.5(2) . . . . ?
C7 C8 C10 C9 -1.7(3) . . . . ?
C9 C10 C11 C12 -2.7(3) . . . . ?
C8 C10 C11 C12 177.0(2) . . . . ?
C9 C10 C11 C23 -179.93(19) . . . . ?
C8 C10 C11 C23 -0.2(3) . . . . ?
C10 C11 C12 C13 1.3(3) . . . . ?
C23 C11 C12 C13 178.5(2) . . . . ?
C11 C12 C13 C14 1.2(3) . . . . ?
C11 C12 C13 C26 178.2(2) . . . . ?
C12 C13 C14 C9 -2.2(3) . . . . ?
C26 C13 C14 C9 -179.21(19) . . . . ?
C12 C13 C14 C15 176.7(2) . . . . ?
C26 C13 C14 C15 -0.3(3) . . . . ?
C10 C9 C14 C13 0.8(3) . . . . ?
C1 C9 C14 C13 -179.82(18) . . . . ?
C10 C9 C14 C15 -178.18(18) . . . . ?
C1 C9 C14 C15 1.2(3) . . . . ?
C13 C14 C15 C16 -179.3(2) . . . . ?
C9 C14 C15 C16 -0.4(3) . . . . ?
C14 C15 C16 C2 -0.4(3) . . . . ?
C3 C2 C16 C15 -179.8(2) . . . . ?
C1 C2 C16 C15 0.4(3) . . . . ?
C4 C3 C17 C18 32.1(3) . . . . ?
C2 C3 C17 C18 -149.7(2) . . . . ?
C4 C3 C17 C19 -93.4(3) . . . . ?
C2 C3 C17 C19 84.8(3) . . . . ?
C4 C5 C20 C21 -56.7(3) . . . . ?
C6 C5 C20 C21 123.1(2) . . . . ?
C4 C5 C20 C22 66.8(3) . . . . ?
C6 C5 C20 C22 -113.3(2) . . . . ?
C12 C11 C23 C24 -80.2(3) . . . . ?
C10 C11 C23 C24 96.9(3) . . . . ?
C12 C11 C23 C25 47.2(3) . . . . ?
C10 C11 C23 C25 -135.6(3) . . . . ?
C12 C13 C26 C27 -89.3(3) . . . . ?
C14 C13 C26 C27 87.7(3) . . . . ?
C12 C13 C26 C28 35.2(3) . . . . ?
C14 C13 C26 C28 -147.9(2) . . . . ?
C6A C1A C2A C3A -1.6(3) . . . . ?
C1A C1A C2A C3A 177.6(2) 2_676 . . . ?
C6A C1A C2A C8A -179.72(18) . . . 2_676 ?
C1A C1A C2A C8A -0.5(3) 2_676 . . 2_676 ?
C1A C2A C3A C4A 0.9(3) . . . . ?
C8A C2A C3A C4A 178.90(19) 2_676 . . . ?
C1A C2A C3A C17A -174.89(18) . . . . ?
C8A C2A C3A C17A 3.1(3) 2_676 . . . ?
C2A C3A C4A C5A 0.8(3) . . . . ?
C17A C3A C4A C5A 176.65(19) . . . . ?
C3A C4A C5A C6A -1.7(3) . . . . ?
C3A C4A C5A C20A 179.93(19) . . . . ?
C4A C5A C6A C1A 0.9(3) . . . . ?
C20A C5A C6A C1A 179.23(18) . . . . ?
C4A C5A C6A C7A -178.32(19) . . . . ?
C20A C5A C6A C7A 0.0(3) . . . . ?
C2A C1A C6A C5A 0.7(3) . . . . ?
C1A C1A C6A C5A -178.5(2) 2_676 . . . ?
C2A C1A C6A C7A 179.97(18) . . . . ?
C1A C1A C6A C7A 0.8(3) 2_676 . . . ?
C5A C6A C7A C8A 178.7(2) . . . . ?
C1A C6A C7A C8A -0.5(3) . . . . ?
C6A C7A C8A C2A 0.2(3) . . . 2_676 ?
C4A C3A C17A C19A 31.5(3) . . . . ?
C2A C3A C17A C19A -152.8(2) . . . . ?
C4A C3A C17A C18A -93.1(3) . . . . ?
C2A C3A C17A C18A 82.6(3) . . . . ?
C4A C5A C20A C21A -29.0(3) . . . . ?
C6A C5A C20A C21A 152.7(2) . . . . ?
C4A C5A C20A C22A 96.0(2) . . . . ?
C6A C5A C20A C22A -82.3(3) . . . . ?
C6B C1B C2B C3B -0.8(3) . . . . ?
C1B C1B C2B C3B 179.4(2) 2_655 . . . ?
C6B C1B C2B C8B 179.64(18) . . . . ?
C1B C1B C2B C8B -0.2(3) 2_655 . . . ?
C1B C2B C3B C4B 0.4(3) . . . . ?
C8B C2B C3B C4B 179.99(19) . . . . ?
C1B C2B C3B C17B -177.00(18) . . . . ?
C8B C2B C3B C17B 2.5(3) . . . . ?
C2B C3B C4B C5B 0.3(3) . . . . ?
C17B C3B C4B C5B 177.82(19) . . . . ?
C3B C4B C5B C6B -0.7(3) . . . . ?
C3B C4B C5B C20B -178.11(19) . . . . ?
C4B C5B C6B C1B 0.3(3) . . . . ?
C20B C5B C6B C1B 177.72(18) . . . . ?
C4B C5B C6B C7B -178.85(19) . . . . ?
C20B C5B C6B C7B -1.5(3) . . . . ?
C2B C1B C6B C5B 0.4(3) . . . . ?
C1B C1B C6B C5B -179.8(2) 2_655 . . . ?
C2B C1B C6B C7B 179.63(18) . . . . ?
C1B C1B C6B C7B -0.6(3) 2_655 . . . ?
C5B C6B C7B C8B 179.8(2) . . . 2_655 ?
C1B C6B C7B C8B 0.6(3) . . . 2_655 ?
C3B C2B C8B C7B -179.4(2) . . . 2_655 ?
C1B C2B C8B C7B 0.2(3) . . . 2_655 ?
C4B C3B C17B C19B 31.1(3) . . . . ?
C2B C3B C17B C19B -151.5(2) . . . . ?
C4B C3B C17B C18B -93.3(2) . . . . ?
C2B C3B C17B C18B 84.1(2) . . . . ?
C4B C5B C20B C21B 95.5(3) . . . . ?
C6B C5B C20B C21B -81.8(3) . . . . ?
C4B C5B C20B C22B -28.7(3) . . . . ?
C6B C5B C20B C22B 154.0(2) . . . . ?
