#------------------------------------------------------------------------------
#$Date: 2017-05-05 00:52:53 +0300 (Fri, 05 May 2017) $
#$Revision: 196159 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/57/1545776.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_1545776
loop_
_publ_author_name
'Ivanov, Maxim V.'
'Thakur, Khushabu'
'Boddeda, Anitha'
'Wang, Denan'
'Rathore, Rajendra'
_publ_section_title
;
 Nodal Arrangement of HOMO Controls the Turning On/Off the Electronic
 Coupling in Isomeric Polypyrene Wires
;
_journal_issue                   17
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              9202
_journal_paper_doi               10.1021/acs.jpcc.7b02264
_journal_volume                  121
_journal_year                    2017
_chemical_formula_moiety         'C64 H82'
_chemical_formula_sum            'C64 H82'
_chemical_formula_weight         851.30
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-09-30
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.985(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.3409(6)
_cell_length_b                   9.0662(3)
_cell_length_c                   35.1804(13)
_cell_measurement_reflns_used    4602
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      73.3440
_cell_measurement_theta_min      5.0090
_cell_volume                     5098.4(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -124.00  -79.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -99.0000  150.0000 45

#__ type_ start__ end____ width___ exp.time_
  2 omega -123.00    5.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -19.0000  150.0000 128

#__ type_ start__ end____ width___ exp.time_
  3 omega   23.00   99.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       41.3987 -125.0000 -120.0000 76

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   83.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       41.3987  -99.0000    0.0000 82

#__ type_ start__ end____ width___ exp.time_
  5 omega   34.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -45.0000  -30.0000 64

#__ type_ start__ end____ width___ exp.time_
  6 omega   34.00  139.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -61.0000   30.0000 105

#__ type_ start__ end____ width___ exp.time_
  7 omega   30.00   90.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000 -180.0000 60

#__ type_ start__ end____ width___ exp.time_
  8 omega   30.00   90.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000 -120.0000 60

#__ type_ start__ end____ width___ exp.time_
  9 omega   30.00  142.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -77.0000 -180.0000 112

#__ type_ start__ end____ width___ exp.time_
 10 omega   25.00  170.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -15.0000   30.0000 145

#__ type_ start__ end____ width___ exp.time_
 11 omega -120.00   -8.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -77.0000    0.0000 112

#__ type_ start__ end____ width___ exp.time_
 12 omega -115.00  -12.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -57.0000   90.0000 103

#__ type_ start__ end____ width___ exp.time_
 13 omega    8.00  120.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       41.3987   77.0000  -90.0000 112

#__ type_ start__ end____ width___ exp.time_
 14 omega   81.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   45.0000   60.0000 97

#__ type_ start__ end____ width___ exp.time_
 15 omega   78.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   61.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
 16 omega   33.00  122.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878 -125.0000   30.0000 89

#__ type_ start__ end____ width___ exp.time_
 17 omega   47.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   15.0000  -30.0000 131

#__ type_ start__ end____ width___ exp.time_
 18 omega   78.00   93.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   30.0000 -150.0000 15
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0769875000
_diffrn_orient_matrix_UB_12      -0.0846421000
_diffrn_orient_matrix_UB_13      0.0073710000
_diffrn_orient_matrix_UB_21      0.0246500000
_diffrn_orient_matrix_UB_22      -0.1339852000
_diffrn_orient_matrix_UB_23      -0.0220704000
_diffrn_orient_matrix_UB_31      0.0524841000
_diffrn_orient_matrix_UB_32      -0.0613424000
_diffrn_orient_matrix_UB_33      0.0382363000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            23202
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         74.19
_diffrn_reflns_theta_min         5.04
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0928P)²+1.1288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1822
_reflns_number_gt                3222
_reflns_number_total             5118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp7b02264_si_004.cif
_cod_data_source_block           raj27p
_cod_depositor_comments          'Adding full bibliography for 1545776.cif.'
_cod_original_cell_volume        5098.3(3)
_cod_database_code               1545776
_chemical_oxdiff_formula         'C64 H82'
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B),
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C32(H32A,H32B,H32C)
;
_olex2_date_sample_data_collection 2016-09-29
_olex2_date_sample_submission    2016-09-28
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y, -z'
3 'x+1/2, y+1/2, z+1/2'
4 '-x+1, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, -y, z'
7 '-x+1/2, -y+1/2, -z+1/2'
8 'x, -y+1/2, z+1/2'
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_calc_flag
_atom_site_refinement_flags_posn
C1 C -0.06350(11) 0.46934(19) 0.43186(5) 0.0440(4) Uani 1 d .
C2 C 0.00506(10) 0.38222(18) 0.45051(5) 0.0395(4) Uani 1 d .
C3 C 0.08233(10) 0.37972(18) 0.43734(5) 0.0400(4) Uani 1 d .
H3 H 0.0881 0.4386 0.4157 0.048 Uiso 1 calc R
C4 C 0.14756(10) 0.29474(18) 0.45519(5) 0.0393(4) Uani 1 d .
H4 H 0.1979 0.2954 0.4457 0.047 Uiso 1 calc R
C5 C 0.14219(10) 0.20375(17) 0.48813(4) 0.0355(3) Uani 1 d .
C6 C 0.20994(10) 0.11746(17) 0.50695(5) 0.0370(4) Uani 1 d .
C7 C 0.20210(11) 0.03461(18) 0.53940(5) 0.0413(4) Uani 1 d .
H7 H 0.2483 -0.0230 0.5521 0.050 Uiso 1 calc R
C8 C 0.12906(11) 0.03310(18) 0.55392(5) 0.0407(4) Uani 1 d .
C9 C 0.06011(11) 0.11726(18) 0.53543(5) 0.0400(4) Uani 1 d .
C10 C -0.01817(11) 0.1211(2) 0.54799(5) 0.0469(4) Uani 1 d .
H10 H -0.0247 0.0622 0.5695 0.056 Uiso 1 calc R
C11 C -0.08259(11) 0.2059(2) 0.53013(5) 0.0488(5) Uani 1 d .
H11 H -0.1329 0.2060 0.5397 0.059 Uiso 1 calc R
C12 C -0.07741(11) 0.2956(2) 0.49725(5) 0.0446(4) Uani 1 d .
C13 C -0.14308(11) 0.3846(2) 0.47837(6) 0.0528(5) Uani 1 d .
H13 H -0.1937 0.3874 0.4876 0.063 Uiso 1 calc R
C14 C -0.13599(11) 0.4687(2) 0.44655(5) 0.0509(5) Uani 1 d .
H14 H -0.1820 0.5278 0.4344 0.061 Uiso 1 calc R
C15 C -0.00160(10) 0.29389(18) 0.48325(5) 0.0386(4) Uani 1 d .
C16 C 0.06675(10) 0.20521(17) 0.50211(4) 0.0365(4) Uani 1 d .
C17 C -0.06022(12) 0.55848(19) 0.39613(5) 0.0458(4) Uani 1 d .
H17A H -0.0058 0.6104 0.4001 0.055 Uiso 1 calc R
H17B H -0.1048 0.6342 0.3926 0.055 Uiso 1 calc R
C18 C -0.07107(12) 0.46463(19) 0.35920(5) 0.0447(4) Uani 1 d .
H18A H -0.0251 0.3917 0.3622 0.054 Uiso 1 calc R
H18B H -0.1244 0.4096 0.3558 0.054 Uiso 1 calc R
C19 C -0.07116(12) 0.55713(19) 0.32316(5) 0.0456(4) Uani 1 d .
H19A H -0.0187 0.6151 0.3272 0.055 Uiso 1 calc R
H19B H -0.1184 0.6276 0.3197 0.055 Uiso 1 calc R
C20 C -0.07866(12) 0.46623(18) 0.28615(5) 0.0451(4) Uani 1 d .
H20A H -0.0299 0.3994 0.2890 0.054 Uiso 1 calc R
H20B H -0.1296 0.4044 0.2828 0.054 Uiso 1 calc R
C21 C -0.08307(12) 0.55959(19) 0.25003(5) 0.0455(4) Uani 1 d .
H21A H -0.0319 0.6209 0.2534 0.055 Uiso 1 calc R
H21B H -0.1316 0.6271 0.2474 0.055 Uiso 1 calc R
C22 C -0.09127(12) 0.4700(2) 0.21284(5) 0.0472(4) Uani 1 d .
H22A H -0.1413 0.4062 0.2100 0.057 Uiso 1 calc R
H22B H -0.0418 0.4050 0.2151 0.057 Uiso 1 calc R
C23 C -0.09861(13) 0.5643(2) 0.17648(6) 0.0533(5) Uani 1 d .
H23A H -0.1482 0.6291 0.1741 0.064 Uiso 1 calc R
H23B H -0.0486 0.6282 0.1793 0.064 Uiso 1 calc R
C24 C -0.10662(15) 0.4738(3) 0.13945(6) 0.0648(6) Uani 1 d .
H24A H -0.1105 0.5402 0.1172 0.097 Uiso 1 calc GR
H24B H -0.1571 0.4126 0.1359 0.097 Uiso 1 calc GR
H24C H -0.0574 0.4102 0.1414 0.097 Uiso 1 calc GR
C25 C 0.12757(13) -0.05740(19) 0.59011(5) 0.0460(4) Uani 1 d .
H25A H 0.1708 -0.1353 0.5927 0.055 Uiso 1 calc R
H25B H 0.0725 -0.1064 0.5871 0.055 Uiso 1 calc R
C26 C 0.14329(11) 0.03571(18) 0.62724(5) 0.0403(4) Uani 1 d .
H26A H 0.1961 0.0912 0.6291 0.048 Uiso 1 calc R
H26B H 0.0974 0.1083 0.6256 0.048 Uiso 1 calc R
C27 C 0.14887(11) -0.05651(18) 0.66396(5) 0.0419(4) Uani 1 d .
H27A H 0.0977 -0.1174 0.6612 0.050 Uiso 1 calc R
H27B H 0.1972 -0.1243 0.6665 0.050 Uiso 1 calc R
C28 C 0.15850(11) 0.03545(18) 0.70091(5) 0.0412(4) Uani 1 d .
H28A H 0.2092 0.0975 0.7035 0.049 Uiso 1 calc R
H28B H 0.1097 0.1021 0.6986 0.049 Uiso 1 calc R
C29 C 0.16532(11) -0.05731(18) 0.73747(5) 0.0428(4) Uani 1 d .
H29A H 0.2151 -0.1218 0.7401 0.051 Uiso 1 calc R
H29B H 0.1155 -0.1218 0.7344 0.051 Uiso 1 calc R
C30 C 0.17224(11) 0.03223(18) 0.77469(5) 0.0431(4) Uani 1 d .
H30A H 0.2222 0.0966 0.7779 0.052 Uiso 1 calc R
H30B H 0.1225 0.0966 0.7722 0.052 Uiso 1 calc R
C31 C 0.17893(13) -0.0633(2) 0.81080(5) 0.0491(4) Uani 1 d .
H31A H 0.2288 -0.1273 0.8133 0.059 Uiso 1 calc R
H31B H 0.1292 -0.1281 0.8074 0.059 Uiso 1 calc R
C32 C 0.18539(14) 0.0247(2) 0.84819(5) 0.0583(5) Uani 1 d .
H32A H 0.1346 0.0840 0.8467 0.087 Uiso 1 calc GR
H32B H 0.2342 0.0900 0.8517 0.087 Uiso 1 calc GR
H32C H 0.1915 -0.0431 0.8703 0.087 Uiso 1 calc GR
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_3
C2 C1 C17 121.65(15) .
C14 C1 C2 118.67(17) .
C14 C1 C17 119.65(17) .
C1 C2 C3 121.64(16) .
C1 C2 C15 120.14(15) .
C15 C2 C3 118.22(15) .
C2 C3 H3 119.4 .
C4 C3 C2 121.26(15) .
C4 C3 H3 119.4 .
C3 C4 H4 119.2 .
C3 C4 C5 121.58(14) .
C5 C4 H4 119.2 .
C6 C5 C4 121.66(14) .
C6 C5 C16 119.89(14) .
C16 C5 C4 118.44(15) .
C5 C6 C6 120.38(15) 2_556
C7 C6 C5 119.25(14) .
C7 C6 C6 120.35(16) 2_556
C6 C7 H7 118.8 .
C8 C7 C6 122.49(16) .
C8 C7 H7 118.8 .
C7 C8 C9 119.43(15) .
C7 C8 C25 118.49(16) .
C9 C8 C25 122.07(15) .
C8 C9 C10 123.39(16) .
C8 C9 C16 119.29(15) .
C10 C9 C16 117.33(16) .
C9 C10 H10 119.1 .
C11 C10 C9 121.89(17) .
C11 C10 H10 119.1 .
C10 C11 H11 119.0 .
C10 C11 C12 121.96(15) .
C12 C11 H11 119.0 .
C13 C12 C11 123.01(16) .
C13 C12 C15 118.66(17) .
C15 C12 C11 118.33(17) .
C12 C13 H13 119.3 .
C14 C13 C12 121.33(16) .
C14 C13 H13 119.3 .
C1 C14 H14 119.1 .
C13 C14 C1 121.79(18) .
C13 C14 H14 119.1 .
C12 C15 C2 119.39(16) .
C16 C15 C2 120.65(14) .
C16 C15 C12 119.96(16) .
C5 C16 C9 119.65(16) .
C5 C16 C15 119.84(14) .
C15 C16 C9 120.51(14) .
C1 C17 H17A 109.0 .
C1 C17 H17B 109.0 .
C1 C17 C18 113.09(14) .
H17A C17 H17B 107.8 .
C18 C17 H17A 109.0 .
C18 C17 H17B 109.0 .
C17 C18 H18A 109.1 .
C17 C18 H18B 109.1 .
H18A C18 H18B 107.9 .
C19 C18 C17 112.38(14) .
C19 C18 H18A 109.1 .
C19 C18 H18B 109.1 .
C18 C19 H19A 108.8 .
C18 C19 H19B 108.8 .
C18 C19 C20 113.59(14) .
H19A C19 H19B 107.7 .
C20 C19 H19A 108.8 .
C20 C19 H19B 108.8 .
C19 C20 H20A 108.9 .
C19 C20 H20B 108.9 .
H20A C20 H20B 107.7 .
C21 C20 C19 113.30(14) .
C21 C20 H20A 108.9 .
C21 C20 H20B 108.9 .
C20 C21 H21A 108.8 .
C20 C21 H21B 108.8 .
C20 C21 C22 113.77(14) .
H21A C21 H21B 107.7 .
C22 C21 H21A 108.8 .
C22 C21 H21B 108.8 .
C21 C22 H22A 108.8 .
C21 C22 H22B 108.8 .
C21 C22 C23 113.60(15) .
H22A C22 H22B 107.7 .
C23 C22 H22A 108.8 .
C23 C22 H22B 108.8 .
C22 C23 H23A 108.9 .
C22 C23 H23B 108.9 .
H23A C23 H23B 107.7 .
C24 C23 C22 113.22(17) .
C24 C23 H23A 108.9 .
C24 C23 H23B 108.9 .
C23 C24 H24A 109.5 .
C23 C24 H24B 109.5 .
C23 C24 H24C 109.5 .
H24A C24 H24B 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C8 C25 H25A 109.0 .
C8 C25 H25B 109.0 .
C8 C25 C26 112.84(14) .
H25A C25 H25B 107.8 .
C26 C25 H25A 109.0 .
C26 C25 H25B 109.0 .
C25 C26 H26A 109.0 .
C25 C26 H26B 109.0 .
H26A C26 H26B 107.8 .
C27 C26 C25 112.96(14) .
C27 C26 H26A 109.0 .
C27 C26 H26B 109.0 .
C26 C27 H27A 108.9 .
C26 C27 H27B 108.9 .
H27A C27 H27B 107.7 .
C28 C27 C26 113.56(13) .
C28 C27 H27A 108.9 .
C28 C27 H27B 108.9 .
C27 C28 H28A 108.9 .
C27 C28 H28B 108.9 .
H28A C28 H28B 107.7 .
C29 C28 C27 113.26(14) .
C29 C28 H28A 108.9 .
C29 C28 H28B 108.9 .
C28 C29 H29A 108.7 .
C28 C29 H29B 108.7 .
C28 C29 C30 114.28(14) .
H29A C29 H29B 107.6 .
C30 C29 H29A 108.7 .
C30 C29 H29B 108.7 .
C29 C30 H30A 108.9 .
C29 C30 H30B 108.9 .
H30A C30 H30B 107.8 .
C31 C30 C29 113.17(14) .
C31 C30 H30A 108.9 .
C31 C30 H30B 108.9 .
C30 C31 H31A 108.8 .
C30 C31 H31B 108.8 .
C30 C31 C32 113.75(16) .
H31A C31 H31B 107.7 .
C32 C31 H31A 108.8 .
C32 C31 H31B 108.8 .
C31 C32 H32A 109.5 .
C31 C32 H32B 109.5 .
C31 C32 H32C 109.5 .
H32A C32 H32B 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 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 1.416(2) .
C1 C14 1.387(2) .
C1 C17 1.505(2) .
C2 C3 1.433(2) .
C2 C15 1.425(2) .
C3 H3 0.9500 .
C3 C4 1.359(2) .
C4 H4 0.9500 .
C4 C5 1.440(2) .
C5 C6 1.404(2) .
C5 C16 1.419(2) .
C6 C6 1.490(3) 2_556
C6 C7 1.394(2) .
C7 H7 0.9500 .
C7 C8 1.392(2) .
C8 C9 1.404(2) .
C8 C25 1.519(2) .
C9 C10 1.438(2) .
C9 C16 1.440(2) .
C10 H10 0.9500 .
C10 C11 1.349(3) .
C11 H11 0.9500 .
C11 C12 1.431(3) .
C12 C13 1.396(3) .
C12 C15 1.425(2) .
C13 H13 0.9500 .
C13 C14 1.379(3) .
C14 H14 0.9500 .
C15 C16 1.424(2) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.532(2) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 C19 1.520(2) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 C20 1.524(2) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C20 C21 1.516(2) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C21 C22 1.522(2) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C22 C23 1.522(2) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23 C24 1.522(3) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 C26 1.532(2) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C26 C27 1.525(2) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27 C28 1.525(2) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C28 C29 1.521(2) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 C30 1.525(2) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30 C31 1.522(2) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 C32 1.524(2) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 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_4
C1 C2 C3 C4 -179.39(16) . .
C1 C2 C15 C12 -0.8(2) . .
C1 C2 C15 C16 179.66(15) . .
C1 C17 C18 C19 177.66(15) . .
C2 C1 C14 C13 -0.7(3) . .
C2 C1 C17 C18 76.6(2) . .
C2 C3 C4 C5 -0.1(3) . .
C2 C15 C16 C5 -0.4(2) . .
C2 C15 C16 C9 179.36(15) . .
C3 C2 C15 C12 179.26(15) . .
C3 C2 C15 C16 -0.3(2) . .
C3 C4 C5 C6 -179.09(15) . .
C3 C4 C5 C16 -0.6(2) . .
C4 C5 C6 C6 -0.2(2) . 2_556
C4 C5 C6 C7 178.20(15) . .
C4 C5 C16 C9 -178.93(14) . .
C4 C5 C16 C15 0.8(2) . .
C5 C6 C7 C8 0.4(2) . .
C6 C5 C16 C9 -0.4(2) . .
C6 C5 C16 C15 179.36(14) . .
C6 C6 C7 C8 178.82(14) 2_556 .
C6 C7 C8 C9 0.2(2) . .
C6 C7 C8 C25 -178.30(15) . .
C7 C8 C9 C10 179.15(16) . .
C7 C8 C9 C16 -0.9(2) . .
C7 C8 C25 C26 98.35(19) . .
C8 C9 C10 C11 178.40(17) . .
C8 C9 C16 C5 1.0(2) . .
C8 C9 C16 C15 -178.76(15) . .
C8 C25 C26 C27 -175.34(15) . .
C9 C8 C25 C26 -80.1(2) . .
C9 C10 C11 C12 0.9(3) . .
C10 C9 C16 C5 -179.06(14) . .
C10 C9 C16 C15 1.2(2) . .
C10 C11 C12 C13 -179.77(18) . .
C10 C11 C12 C15 0.2(3) . .
C11 C12 C13 C14 -179.45(18) . .
C11 C12 C15 C2 179.93(15) . .
C11 C12 C15 C16 -0.5(2) . .
C12 C13 C14 C1 -0.2(3) . .
C12 C15 C16 C5 -179.95(16) . .
C12 C15 C16 C9 -0.2(2) . .
C13 C12 C15 C2 -0.1(2) . .
C13 C12 C15 C16 179.45(16) . .
C14 C1 C2 C3 -178.84(16) . .
C14 C1 C2 C15 1.2(2) . .
C14 C1 C17 C18 -101.70(19) . .
C15 C2 C3 C4 0.6(2) . .
C15 C12 C13 C14 0.6(3) . .
C16 C5 C6 C6 -178.72(14) . 2_556
C16 C5 C6 C7 -0.3(2) . .
C16 C9 C10 C11 -1.6(2) . .
C17 C1 C2 C3 2.9(2) . .
C17 C1 C2 C15 -177.12(15) . .
C17 C1 C14 C13 177.62(17) . .
C17 C18 C19 C20 177.89(15) . .
C18 C19 C20 C21 177.12(15) . .
C19 C20 C21 C22 -179.55(16) . .
C20 C21 C22 C23 178.06(15) . .
C21 C22 C23 C24 179.89(17) . .
C25 C8 C9 C10 -2.4(2) . .
C25 C8 C9 C16 177.56(15) . .
C25 C26 C27 C28 -176.03(15) . .
C26 C27 C28 C29 -179.15(15) . .
C27 C28 C29 C30 -178.17(15) . .
C28 C29 C30 C31 179.97(15) . .
C29 C30 C31 C32 -179.67(16) . .
