#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/61/1506190.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_1506190
loop_
_publ_author_name
'Wong, Ken-Tsung'
'Chi, Liang-Chen'
'Huang, Shih-Chiang'
'Liao, Yuan-Li'
'Liu, Yi-Hung'
'Wang, Yu'
_publ_section_title
;
 Coplanarity in the backbones of ladder-type oligo(p-phenylene) homologues
 and derivatives.
;
_journal_issue                   22
_journal_name_full               'Organic letters'
_journal_page_first              5029
_journal_page_last               5032
_journal_paper_doi               10.1021/ol061762n
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C94 H70 Cl8'
_chemical_formula_weight         1483.10
_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                93.5940(10)
_cell_angle_beta                 102.2000(10)
_cell_angle_gamma                106.1210(10)
_cell_formula_units_Z            1
_cell_length_a                   10.4953(2)
_cell_length_b                   12.5604(2)
_cell_length_c                   18.7166(3)
_cell_measurement_reflns_used    54070
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     2297.33(7)
_computing_cell_refinement       'HKL Denzo & Scalepack (Otwinowski & Minor)'
_computing_data_collection       'COLLECT (Nonius BV)'
_computing_data_reduction        'HKL Denzo & Scalepack (Otwinowski & Minor)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12733
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995) 
;
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.130(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         8036
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      2.085
_refine_ls_R_factor_all          0.1719
_refine_ls_R_factor_gt           0.1390
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [0.00000+1.00000exp(6.00(sinθ/λ)²)]/ 
   [σ²(Fo²)+0.0000+2.0000*P+(0.1400P)²+0.0000sinθ/λ] 
 where P = 0.33333Fo² + 0.66667Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3195
_refine_ls_wR_factor_ref         0.3486
_reflns_number_gt                5337
_reflns_number_total             8036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol061762nsi20060718_032047.cif
_cod_data_source_block           ic11469
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1506190
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 0.6154(3) 0.5644(3) 0.05488(18) 0.0435(7) Uani 1 1 d . . .
H1A H 0.6911 0.6066 0.0911 0.052 Uiso 1 1 calc R . .
C2 C 0.5289(3) 0.4656(3) 0.06818(18) 0.0413(7) Uani 1 1 d . . .
C3 C 0.4152(3) 0.4022(3) 0.01408(18) 0.0424(7) Uani 1 1 d . . .
C4 C 0.3357(3) 0.2985(3) 0.04277(18) 0.0438(7) Uani 1 1 d . . .
C5 C 0.4249(3) 0.3126(3) 0.12157(18) 0.0433(7) Uani 1 1 d . . .
C6 C 0.4095(4) 0.2425(3) 0.17520(19) 0.0473(8) Uani 1 1 d . . .
H6A H 0.3357 0.1781 0.1671 0.057 Uiso 1 1 calc R . .
C7 C 0.5079(3) 0.2713(3) 0.24178(19) 0.0461(8) Uani 1 1 d . . .
C8 C 0.6182(4) 0.3687(3) 0.25458(19) 0.0481(8) Uani 1 1 d . . .
C9 C 0.6339(3) 0.4391(3) 0.20132(19) 0.0472(8) Uani 1 1 d . . .
H9A H 0.7072 0.5039 0.2098 0.057 Uiso 1 1 calc R . .
C10 C 0.3313(4) 0.1887(3) 0.00075(19) 0.0495(8) Uani 1 1 d . . .
C11 C 0.4209(4) 0.1842(4) -0.0434(2) 0.0594(9) Uani 1 1 d . . .
H11A H 0.4821 0.2502 -0.0500 0.071 Uiso 1 1 calc R . .
C12 C 0.4210(6) 0.0830(4) -0.0779(3) 0.0739(12) Uani 1 1 d . . .
H12A H 0.4827 0.0824 -0.1069 0.089 Uiso 1 1 calc R . .
C13 C 0.3316(6) -0.0166(4) -0.0700(3) 0.0774(14) Uani 1 1 d . . .
C14 C 0.2422(6) -0.0124(4) -0.0260(3) 0.0767(13) Uani 1 1 d . . .
H14A H 0.1811 -0.0784 -0.0195 0.092 Uiso 1 1 calc R . .
C15 C 0.2415(5) 0.0879(4) 0.0084(3) 0.0654(11) Uani 1 1 d . . .
H15A H 0.1796 0.0880 0.0374 0.078 Uiso 1 1 calc R . .
C16 C 0.1926(3) 0.3093(3) 0.0400(2) 0.0484(8) Uani 1 1 d . . .
C17 C 0.0906(4) 0.2736(4) -0.0246(3) 0.0641(10) Uani 1 1 d . . .
H17A H 0.1056 0.2338 -0.0640 0.077 Uiso 1 1 calc R . .
C18 C -0.0335(5) 0.2962(5) -0.0314(3) 0.0806(15) Uani 1 1 d . . .
H18A H -0.1002 0.2712 -0.0752 0.097 Uiso 1 1 calc R . .
C19 C -0.0592(5) 0.3553(5) 0.0260(3) 0.0775(14) Uani 1 1 d . . .
C20 C 0.0398(5) 0.3881(5) 0.0904(3) 0.0786(14) Uani 1 1 d . . .
H20A H 0.0236 0.4263 0.1301 0.094 Uiso 1 1 calc R . .
C21 C 0.1646(5) 0.3657(4) 0.0978(3) 0.0636(10) Uani 1 1 d . . .
H21A H 0.2299 0.3890 0.1422 0.076 Uiso 1 1 calc R . .
C22 C 0.3307(10) -0.1255(5) -0.1099(4) 0.114(3) Uani 1 1 d . . .
H22A H 0.2641 -0.1864 -0.0975 0.171 Uiso 1 1 calc R . .
H22B H 0.4194 -0.1359 -0.0955 0.171 Uiso 1 1 calc R . .
H22C H 0.3081 -0.1234 -0.1622 0.171 Uiso 1 1 calc R . .
C23 C -0.1924(6) 0.3841(7) 0.0177(5) 0.116(3) Uani 1 1 d . . .
H23A H -0.1916 0.4260 0.0626 0.174 Uiso 1 1 calc R . .
H23B H -0.2674 0.3166 0.0073 0.174 Uiso 1 1 calc R . .
H23C H -0.2023 0.4281 -0.0221 0.174 Uiso 1 1 calc R . .
C24 C 0.7112(4) 0.3822(3) 0.33219(19) 0.0537(9) Uani 1 1 d . . .
C25 C 0.6346(4) 0.2763(4) 0.3607(2) 0.0568(9) Uani 1 1 d . . .
C26 C 0.5199(4) 0.2134(3) 0.3071(2) 0.0533(9) Uani 1 1 d . . .
C27 C 0.4381(5) 0.1124(4) 0.3204(3) 0.0667(11) Uani 1 1 d . . .
H27A H 0.3611 0.0706 0.2848 0.080 Uiso 1 1 calc R . .
C28 C 0.4740(6) 0.0755(5) 0.3879(3) 0.0821(14) Uani 1 1 d . . .
H28A H 0.4204 0.0082 0.3978 0.099 Uiso 1 1 calc R . .
C29 C 0.5875(7) 0.1370(5) 0.4402(3) 0.0868(15) Uani 1 1 d . . .
H29A H 0.6103 0.1104 0.4850 0.104 Uiso 1 1 calc R . .
C30 C 0.6688(6) 0.2381(5) 0.4276(3) 0.0756(13) Uani 1 1 d . . .
H30A H 0.7451 0.2797 0.4637 0.091 Uiso 1 1 calc R . .
C31 C 0.7144(4) 0.4911(4) 0.3741(2) 0.0570(9) Uani 1 1 d . . .
C32 C 0.6159(5) 0.4966(4) 0.4118(2) 0.0660(11) Uani 1 1 d . . .
H32A H 0.5520 0.4309 0.4166 0.079 Uiso 1 1 calc R . .
C33 C 0.6103(6) 0.5978(5) 0.4427(3) 0.0792(13) Uani 1 1 d . . .
H33A H 0.5417 0.5984 0.4670 0.095 Uiso 1 1 calc R . .
C34 C 0.7032(7) 0.6975(5) 0.4386(3) 0.0852(15) Uani 1 1 d . . .
C35 C 0.8039(8) 0.6927(5) 0.4028(3) 0.0897(16) Uani 1 1 d . . .
H35A H 0.8695 0.7585 0.4000 0.108 Uiso 1 1 calc R . .
C36 C 0.8100(6) 0.5913(4) 0.3706(3) 0.0742(12) Uani 1 1 d . . .
H36A H 0.8789 0.5909 0.3466 0.089 Uiso 1 1 calc R . .
C37 C 0.8546(4) 0.3748(3) 0.3315(2) 0.0548(9) Uani 1 1 d . . .
C38 C 0.9566(5) 0.4021(5) 0.3963(3) 0.0771(13) Uani 1 1 d . . .
H38A H 0.9396 0.4312 0.4391 0.093 Uiso 1 1 calc R . .
C39 C 1.0825(5) 0.3870(6) 0.3986(3) 0.0880(16) Uani 1 1 d . . .
H39A H 1.1483 0.4048 0.4429 0.106 Uiso 1 1 calc R . .
C40 C 1.1124(5) 0.3458(5) 0.3361(3) 0.0770(13) Uani 1 1 d . . .
C41 C 1.0119(5) 0.3205(4) 0.2719(3) 0.0696(11) Uani 1 1 d . . .
H41A H 1.0297 0.2932 0.2289 0.084 Uiso 1 1 calc R . .
C42 C 0.8859(4) 0.3344(4) 0.2695(2) 0.0578(9) Uani 1 1 d . . .
H42A H 0.8204 0.3162 0.2250 0.069 Uiso 1 1 calc R . .
C43 C 0.6975(12) 0.8076(7) 0.4724(5) 0.134(3) Uani 1 1 d . . .
H43A H 0.7707 0.8670 0.4638 0.201 Uiso 1 1 calc R . .
H43B H 0.7065 0.8071 0.5245 0.201 Uiso 1 1 calc R . .
H43C H 0.6117 0.8188 0.4504 0.201 Uiso 1 1 calc R . .
C44 C 1.2512(7) 0.3314(8) 0.3386(5) 0.117(3) Uani 1 1 d . . .
H44A H 1.2542 0.3031 0.2903 0.176 Uiso 1 1 calc R . .
H44B H 1.2677 0.2797 0.3724 0.176 Uiso 1 1 calc R . .
H44C H 1.3200 0.4023 0.3545 0.176 Uiso 1 1 calc R . .
C45 C 0.5366(3) 0.4100(3) 0.13442(18) 0.0427(7) Uani 1 1 d . . .
Cl1 Cl -0.0531(4) 0.0085(5) -0.1864(2) 0.1339(16) Uani 0.50 1 d P A 1
Cl2 Cl 0.1660(6) 0.1910(3) -0.2292(2) 0.1427(19) Uani 0.50 1 d P A 1
Cl3 Cl 0.2473(8) -0.0007(7) -0.3055(5) 0.188(3) Uani 0.50 1 d P A 1
Cl4 Cl -0.0481(6) 0.0062(6) -0.3567(3) 0.182(3) Uani 0.50 1 d P A 1
C46 C 0.1056(18) 0.0477(12) -0.2209(8) 0.118(5) Uani 0.50 1 d P A 1
C47 C 0.075(3) -0.0246(13) -0.2824(14) 0.168(10) Uani 0.50 1 d P A 1
Cl5 Cl -0.0696(8) 0.3480(7) -0.2363(4) 0.180(3) Uani 0.50 1 d P B 2
Cl6 Cl -0.2706(9) 0.2972(7) -0.3740(3) 0.206(4) Uani 0.50 1 d P C 2
Cl7 Cl -0.4127(13) 0.3743(9) -0.1983(7) 0.142(4) Uani 0.25 1 d P B 2
Cl8 Cl -0.3459(12) 0.1899(9) -0.2203(7) 0.108(3) Uani 0.25 1 d P B 2
C48 C -0.1329(14) 0.374(2) -0.2276(12) 0.095(10) Uani 0.25 1 d PD B 2
C49 C -0.288(2) 0.336(2) -0.2243(13) 0.087(6) Uani 0.25 1 d PD B 2
Cl7' Cl -0.4381(8) 0.3906(8) -0.2484(5) 0.110(2) Uani 0.25 1 d P D 3
Cl8' Cl -0.3980(19) 0.1689(10) -0.2548(13) 0.179(9) Uani 0.25 1 d P D 3
C48' C -0.234(3) 0.3619(13) -0.2872(9) 0.077(6) Uani 0.25 1 d P D 3
C49' C -0.394(3) 0.303(2) -0.2786(13) 0.105(9) Uani 0.25 1 d P D 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C3 C1 C2 117.7(3) 2_665
C3 C1 H1A 121.2 2_665
C2 C1 H1A 121.2 .
C1 C2 C3 121.4(3) .
C1 C2 C45 129.7(3) .
C3 C2 C45 109.0(3) .
C1 C3 C2 120.9(3) 2_665
C1 C3 C4 127.8(3) 2_665
C2 C3 C4 111.2(3) .
C10 C4 C3 113.3(3) .
C10 C4 C16 112.5(3) .
C3 C4 C16 107.0(3) .
C10 C4 C5 109.4(3) .
C3 C4 C5 100.4(3) .
C16 C4 C5 113.8(3) .
C6 C5 C45 120.6(3) .
C6 C5 C4 128.7(3) .
C45 C5 C4 110.7(3) .
C5 C6 C7 118.0(3) .
C5 C6 H6A 121.0 .
C7 C6 H6A 121.0 .
C6 C7 C8 121.3(3) .
C6 C7 C26 130.2(3) .
C8 C7 C26 108.5(3) .
C9 C8 C7 121.0(3) .
C9 C8 C24 127.8(3) .
C7 C8 C24 111.3(3) .
C8 C9 C45 117.9(3) .
C8 C9 H9A 121.0 .
C45 C9 H9A 121.0 .
C11 C10 C15 117.1(4) .
C11 C10 C4 121.8(3) .
C15 C10 C4 121.0(3) .
C10 C11 C12 121.2(4) .
C10 C11 H11A 119.4 .
C12 C11 H11A 119.4 .
C13 C12 C11 121.4(5) .
C13 C12 H12A 119.3 .
C11 C12 H12A 119.3 .
C12 C13 C14 117.5(4) .
C12 C13 C22 120.4(6) .
C14 C13 C22 122.0(6) .
C15 C14 C13 121.4(5) .
C15 C14 H14A 119.3 .
C13 C14 H14A 119.3 .
C14 C15 C10 121.5(5) .
C14 C15 H15A 119.3 .
C10 C15 H15A 119.3 .
C21 C16 C17 117.4(4) .
C21 C16 C4 121.9(3) .
C17 C16 C4 120.3(3) .
C16 C17 C18 121.2(5) .
C16 C17 H17A 119.4 .
C18 C17 H17A 119.4 .
C19 C18 C17 121.0(5) .
C19 C18 H18A 119.5 .
C17 C18 H18A 119.5 .
C20 C19 C18 117.9(4) .
C20 C19 C23 120.9(6) .
C18 C19 C23 121.1(6) .
C19 C20 C21 121.4(5) .
C19 C20 H20A 119.3 .
C21 C20 H20A 119.3 .
C16 C21 C20 121.0(5) .
C16 C21 H21A 119.5 .
C20 C21 H21A 119.5 .
C13 C22 H22A 109.5 .
C13 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C13 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C19 C23 H23A 109.5 .
C19 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C19 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C31 C24 C37 112.7(3) .
C31 C24 C8 108.1(3) .
C37 C24 C8 113.4(3) .
C31 C24 C25 114.1(3) .
C37 C24 C25 107.9(3) .
C8 C24 C25 100.1(3) .
C30 C25 C26 120.1(4) .
C30 C25 C24 128.9(4) .
C26 C25 C24 111.0(3) .
C27 C26 C25 120.7(4) .
C27 C26 C7 130.2(4) .
C25 C26 C7 109.1(3) .
C28 C27 C26 118.4(5) .
C28 C27 H27A 120.8 .
C26 C27 H27A 120.8 .
C29 C28 C27 120.8(5) .
C29 C28 H28A 119.6 .
C27 C28 H28A 119.6 .
C28 C29 C30 121.1(4) .
C28 C29 H29A 119.4 .
C30 C29 H29A 119.4 .
C25 C30 C29 118.9(5) .
C25 C30 H30A 120.5 .
C29 C30 H30A 120.5 .
C32 C31 C36 117.0(4) .
C32 C31 C24 121.8(4) .
C36 C31 C24 121.0(4) .
C31 C32 C33 121.4(5) .
C31 C32 H32A 119.3 .
C33 C32 H32A 119.3 .
C34 C33 C32 121.9(5) .
C34 C33 H33A 119.0 .
C32 C33 H33A 119.0 .
C33 C34 C35 117.1(5) .
C33 C34 C43 122.0(6) .
C35 C34 C43 120.9(7) .
C34 C35 C36 121.6(6) .
C34 C35 H35A 119.2 .
C36 C35 H35A 119.2 .
C31 C36 C35 120.9(5) .
C31 C36 H36A 119.6 .
C35 C36 H36A 119.6 .
C42 C37 C38 117.1(4) .
C42 C37 C24 122.6(3) .
C38 C37 C24 120.1(4) .
C39 C38 C37 121.3(5) .
C39 C38 H38A 119.3 .
C37 C38 H38A 119.3 .
C38 C39 C40 121.1(5) .
C38 C39 H39A 119.5 .
C40 C39 H39A 119.5 .
C41 C40 C39 117.4(4) .
C41 C40 C44 121.8(6) .
C39 C40 C44 120.9(6) .
C42 C41 C40 121.8(4) .
C42 C41 H41A 119.1 .
C40 C41 H41A 119.1 .
C41 C42 C37 121.3(4) .
C41 C42 H42A 119.3 .
C37 C42 H42A 119.3 .
C34 C43 H43A 109.5 .
C34 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
C34 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
C40 C44 H44A 109.5 .
C40 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C40 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C9 C45 C5 121.3(3) .
C9 C45 C2 130.0(3) .
C5 C45 C2 108.7(3) .
C47 C46 Cl2 117.0(13) .
C47 C46 Cl1 103.6(15) .
Cl2 C46 Cl1 114.1(11) .
C46 C47 Cl4 111.8(16) .
C46 C47 Cl3 102.2(15) .
Cl4 C47 Cl3 111.2(14) .
Cl5 C48 C49 142(3) .
C48 C49 Cl7 145.5(18) .
C48 C49 Cl8 110.9(17) .
Cl7 C49 Cl8 100.0(12) .
Cl7' C49' C48' 107.1(18) .
Cl7' C49' Cl8' 133(2) .
C48' C49' Cl8' 105.4(18) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C3 1.383(5) 2_665
C1 C2 1.391(5) .
C1 H1A 0.9300 .
C2 C3 1.395(5) .
C2 C45 1.459(5) .
C3 C1 1.383(5) 2_665
C3 C4 1.534(4) .
C4 C10 1.529(5) .
C4 C16 1.536(5) .
C4 C5 1.541(5) .
C5 C6 1.381(5) .
C5 C45 1.406(5) .
C6 C7 1.394(5) .
C6 H6A 0.9300 .
C7 C8 1.398(5) .
C7 C26 1.463(5) .
C8 C9 1.379(5) .
C8 C24 1.539(5) .
C9 C45 1.393(5) .
C9 H9A 0.9300 .
C10 C11 1.386(6) .
C10 C15 1.388(6) .
C11 C12 1.390(6) .
C11 H11A 0.9300 .
C12 C13 1.377(8) .
C12 H12A 0.9300 .
C13 C14 1.382(9) .
C13 C22 1.514(7) .
C14 C15 1.381(7) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C21 1.382(6) .
C16 C17 1.388(6) .
C17 C18 1.391(7) .
C17 H17A 0.9300 .
C18 C19 1.382(9) .
C18 H18A 0.9300 .
C19 C20 1.369(8) .
C19 C23 1.518(7) .
C20 C21 1.396(6) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C31 1.522(6) .
C24 C37 1.537(5) .
C24 C25 1.542(6) .
C25 C30 1.381(6) .
C25 C26 1.394(6) .
C26 C27 1.390(6) .
C27 C28 1.388(7) .
C27 H27A 0.9300 .
C28 C29 1.369(9) .
C28 H28A 0.9300 .
C29 C30 1.385(8) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
C31 C32 1.383(6) .
C31 C36 1.390(7) .
C32 C33 1.385(7) .
C32 H32A 0.9300 .
C33 C34 1.374(9) .
C33 H33A 0.9300 .
C34 C35 1.379(9) .
C34 C43 1.506(9) .
C35 C36 1.397(8) .
C35 H35A 0.9300 .
C36 H36A 0.9300 .
C37 C42 1.376(6) .
C37 C38 1.389(6) .
C38 C39 1.379(7) .
C38 H38A 0.9300 .
C39 C40 1.379(9) .
C39 H39A 0.9300 .
C40 C41 1.374(7) .
C40 C44 1.508(7) .
C41 C42 1.373(6) .
C41 H41A 0.9300 .
C42 H42A 0.9300 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
Cl1 C46 1.86(2) .
Cl2 C46 1.763(14) .
Cl3 C47 1.90(3) .
Cl4 C47 1.83(2) .
C46 C47 1.34(3) .
Cl5 C48 0.857(16) .
Cl7 C49 1.66(2) .
Cl8 C49 1.77(3) .
C48 C49 1.584(17) .
Cl7' C49' 1.43(3) .
Cl8' C49' 1.76(3) .
C48' C49' 1.69(4) .
