#------------------------------------------------------------------------------
#$Date: 2019-11-24 17:05:41 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238719 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/54/1555460.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_1555460
loop_
_publ_author_name
'He, Bairong'
'Nie, Han'
'Chen, Long'
'Lou, Xiaoding'
'Hu, Rongrong'
'Qin, Anjun'
'Zhao, Zujin'
'Tang, Ben Zhong'
_publ_section_title
;
 High Fluorescence Efficiencies and Large Stokes Shifts of Folded
 Fluorophores Consisting of a Pair of Alkenyl-Tethered, π-Stacked
 Oligo-p-phenylenes.
;
_journal_issue                   24
_journal_name_full               'Organic letters'
_journal_page_first              6174
_journal_page_last               6177
_journal_paper_doi               10.1021/acs.orglett.5b03152
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C62 H44, 0.743(C H2 Cl2)'
_chemical_formula_sum            'C62.74 H45.48 Cl1.48'
_chemical_formula_weight         851.82
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                102.428(3)
_cell_angle_beta                 92.308(3)
_cell_angle_gamma                99.776(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9913(7)
_cell_length_b                   15.4197(12)
_cell_length_c                   15.7043(13)
_cell_measurement_reflns_used    2896
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.34
_cell_measurement_theta_min      3.13
_cell_volume                     2321.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0909
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17394
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         8191
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0583
_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)+(0.0634P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1480
_reflns_number_gt                4376
_reflns_number_total             8191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol5b03152_si_006.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     '-P 1   '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               1555460
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 0.3006(2) 0.27325(17) 0.21305(17) 0.0280(6) Uani 1 1 d . . .
C2 C 0.2521(2) 0.22762(16) 0.27323(17) 0.0265(6) Uani 1 1 d . . .
C3 C 0.2996(3) 0.23014(17) 0.11785(17) 0.0297(7) Uani 1 1 d . . .
C4 C 0.3571(3) 0.15318(17) 0.08602(18) 0.0311(7) Uani 1 1 d . . .
C5 C 0.3398(3) 0.11609(18) -0.00392(19) 0.0375(7) Uani 1 1 d . . .
H5 H 0.3740 0.0625 -0.0264 0.045 Uiso 1 1 calc R . .
C6 C 0.2748(3) 0.15484(19) -0.06116(19) 0.0360(7) Uani 1 1 d . . .
H6 H 0.2651 0.1275 -0.1219 0.043 Uiso 1 1 calc R . .
C7 C 0.2233(3) 0.23321(18) -0.03137(18) 0.0338(7) Uani 1 1 d . . .
C8 C 0.2370(3) 0.26953(18) 0.05850(17) 0.0315(7) Uani 1 1 d . . .
H8 H 0.2025 0.3231 0.0803 0.038 Uiso 1 1 calc R . .
C9 C 0.4400(3) 0.11328(18) 0.14212(18) 0.0312(7) Uani 1 1 d . . .
C10 C 0.4236(3) 0.02004(18) 0.13285(19) 0.0365(7) Uani 1 1 d . . .
H10 H 0.3574 -0.0185 0.0899 0.044 Uiso 1 1 calc R . .
C11 C 0.5010(3) -0.01747(19) 0.18444(19) 0.0389(7) Uani 1 1 d . . .
H11 H 0.4863 -0.0813 0.1766 0.047 Uiso 1 1 calc R . .
C12 C 0.5998(3) 0.03536(19) 0.24745(19) 0.0370(7) Uani 1 1 d . . .
C13 C 0.6182(3) 0.12883(19) 0.2561(2) 0.0399(8) Uani 1 1 d . . .
H13 H 0.6859 0.1670 0.2982 0.048 Uiso 1 1 calc R . .
C14 C 0.5405(3) 0.16693(19) 0.20494(19) 0.0376(7) Uani 1 1 d . . .
H14 H 0.5555 0.2307 0.2125 0.045 Uiso 1 1 calc R . .
C15 C 0.6833(3) -0.0047(2) 0.3033(2) 0.0409(8) Uani 1 1 d . . .
C16 C 0.6302(3) -0.0851(2) 0.3276(2) 0.0530(9) Uani 1 1 d . . .
H16 H 0.5390 -0.1140 0.3082 0.064 Uiso 1 1 calc R . .
C17 C 0.7077(4) -0.1234(2) 0.3789(2) 0.0601(10) Uani 1 1 d . . .
H17 H 0.6696 -0.1777 0.3952 0.072 Uiso 1 1 calc R . .
C18 C 0.8414(4) -0.0820(3) 0.4068(2) 0.0634(10) Uani 1 1 d . . .
H18 H 0.8955 -0.1088 0.4412 0.076 Uiso 1 1 calc R . .
C19 C 0.8957(4) -0.0026(3) 0.3848(2) 0.0614(10) Uani 1 1 d . . .
H19 H 0.9868 0.0261 0.4048 0.074 Uiso 1 1 calc R . .
C20 C 0.8174(3) 0.0353(2) 0.3335(2) 0.0516(9) Uani 1 1 d . . .
H20 H 0.8559 0.0902 0.3184 0.062 Uiso 1 1 calc R . .
C21 C 0.1577(3) 0.27780(19) -0.09263(19) 0.0375(7) Uani 1 1 d . . .
C22 C 0.1936(3) 0.2689(2) -0.1789(2) 0.0488(9) Uani 1 1 d . . .
H22 H 0.2610 0.2342 -0.1986 0.059 Uiso 1 1 calc R . .
C23 C 0.1321(3) 0.3100(2) -0.2356(2) 0.0585(10) Uani 1 1 d . . .
H23 H 0.1583 0.3038 -0.2938 0.070 Uiso 1 1 calc R . .
C24 C 0.0337(4) 0.3596(3) -0.2091(2) 0.0627(10) Uani 1 1 d . . .
H24 H -0.0082 0.3875 -0.2487 0.075 Uiso 1 1 calc R . .
C25 C -0.0043(3) 0.3689(2) -0.1242(2) 0.0536(9) Uani 1 1 d . . .
H25 H -0.0728 0.4030 -0.1055 0.064 Uiso 1 1 calc R . .
C26 C 0.0575(3) 0.3286(2) -0.0668(2) 0.0439(8) Uani 1 1 d . . .
H26 H 0.0312 0.3356 -0.0086 0.053 Uiso 1 1 calc R . .
C27 C 0.3518(3) 0.37292(17) 0.23514(17) 0.0284(6) Uani 1 1 d . . .
C28 C 0.4744(3) 0.40938(18) 0.20617(18) 0.0372(7) Uani 1 1 d . . .
H28 H 0.5253 0.3705 0.1712 0.045 Uiso 1 1 calc R . .
C29 C 0.5232(3) 0.50208(19) 0.2279(2) 0.0431(8) Uani 1 1 d . . .
H29 H 0.6086 0.5259 0.2098 0.052 Uiso 1 1 calc R . .
C30 C 0.4481(3) 0.5588(2) 0.2751(2) 0.0458(8) Uani 1 1 d . . .
H30 H 0.4809 0.6221 0.2892 0.055 Uiso 1 1 calc R . .
C31 C 0.3247(3) 0.52437(19) 0.3025(2) 0.0458(8) Uani 1 1 d . . .
H31 H 0.2723 0.5640 0.3348 0.055 Uiso 1 1 calc R . .
C32 C 0.2773(3) 0.43179(18) 0.28280(18) 0.0360(7) Uani 1 1 d . . .
H32 H 0.1927 0.4085 0.3023 0.043 Uiso 1 1 calc R . .
C33 C 0.1830(3) 0.13059(16) 0.25023(17) 0.0280(6) Uani 1 1 d . . .
C34 C 0.0699(3) 0.09681(17) 0.18907(17) 0.0305(7) Uani 1 1 d . . .
C35 C 0.0231(3) 0.00300(18) 0.16763(19) 0.0377(7) Uani 1 1 d . . .
H35 H -0.0500 -0.0215 0.1239 0.045 Uiso 1 1 calc R . .
C36 C 0.0793(3) -0.05419(18) 0.2076(2) 0.0393(8) Uani 1 1 d . . .
H36 H 0.0450 -0.1173 0.1907 0.047 Uiso 1 1 calc R . .
C37 C 0.1859(3) -0.02172(17) 0.27266(19) 0.0348(7) Uani 1 1 d . . .
C38 C 0.2360(3) 0.07154(17) 0.29203(18) 0.0319(7) Uani 1 1 d . . .
H38 H 0.3094 0.0955 0.3357 0.038 Uiso 1 1 calc R . .
C39 C -0.0091(3) 0.15389(17) 0.15057(18) 0.0309(7) Uani 1 1 d . . .
C40 C -0.0645(3) 0.12690(18) 0.06376(18) 0.0361(7) Uani 1 1 d . . .
H40 H -0.0469 0.0726 0.0281 0.043 Uiso 1 1 calc R . .
C41 C -0.1438(3) 0.17723(18) 0.02892(19) 0.0361(7) Uani 1 1 d . . .
H41 H -0.1793 0.1568 -0.0304 0.043 Uiso 1 1 calc R . .
C42 C -0.1736(3) 0.25714(18) 0.07783(18) 0.0324(7) Uani 1 1 d . . .
C43 C -0.1193(3) 0.28379(18) 0.16474(18) 0.0351(7) Uani 1 1 d . . .
H43 H -0.1376 0.3380 0.2003 0.042 Uiso 1 1 calc R . .
C44 C -0.0403(3) 0.23368(18) 0.20002(18) 0.0327(7) Uani 1 1 d . . .
H44 H -0.0060 0.2538 0.2596 0.039 Uiso 1 1 calc R . .
C45 C -0.2536(3) 0.31245(19) 0.03854(19) 0.0357(7) Uani 1 1 d . . .
C46 C -0.3581(3) 0.2731(2) -0.0267(2) 0.0489(9) Uani 1 1 d . . .
H46 H -0.3824 0.2092 -0.0437 0.059 Uiso 1 1 calc R . .
C47 C -0.4268(3) 0.3252(3) -0.0670(2) 0.0589(10) Uani 1 1 d . . .
H47 H -0.4962 0.2970 -0.1124 0.071 Uiso 1 1 calc R . .
C48 C -0.3955(3) 0.4179(2) -0.0419(2) 0.0549(9) Uani 1 1 d . . .
H48 H -0.4434 0.4537 -0.0699 0.066 Uiso 1 1 calc R . .
C49 C -0.2958(3) 0.4583(2) 0.0230(2) 0.0485(8) Uani 1 1 d . . .
H49 H -0.2751 0.5223 0.0410 0.058 Uiso 1 1 calc R . .
C50 C -0.2244(3) 0.40625(19) 0.0631(2) 0.0425(8) Uani 1 1 d . . .
H50 H -0.1544 0.4351 0.1079 0.051 Uiso 1 1 calc R . .
C51 C 0.2411(3) -0.08290(19) 0.3194(2) 0.0429(8) Uani 1 1 d . . .
C52 C 0.2419(3) -0.1724(2) 0.2766(3) 0.0590(10) Uani 1 1 d . . .
H52 H 0.2083 -0.1932 0.2169 0.071 Uiso 1 1 calc R . .
C53 C 0.2909(4) -0.2304(3) 0.3201(3) 0.0795(13) Uani 1 1 d . . .
H53 H 0.2925 -0.2906 0.2900 0.095 Uiso 1 1 calc R . .
C54 C 0.3382(4) -0.2014(3) 0.4078(3) 0.0821(13) Uani 1 1 d . . .
H54 H 0.3696 -0.2421 0.4381 0.098 Uiso 1 1 calc R . .
C55 C 0.3391(4) -0.1139(3) 0.4500(3) 0.0746(12) Uani 1 1 d . . .
H55 H 0.3728 -0.0934 0.5097 0.089 Uiso 1 1 calc R . .
C56 C 0.2910(3) -0.0550(2) 0.4060(2) 0.0569(9) Uani 1 1 d . . .
H56 H 0.2925 0.0057 0.4360 0.068 Uiso 1 1 calc R . .
C57 C 0.2678(3) 0.26909(16) 0.36846(17) 0.0295(6) Uani 1 1 d . . .
C58 C 0.1589(3) 0.25794(18) 0.42004(18) 0.0357(7) Uani 1 1 d . . .
H58 H 0.0744 0.2218 0.3943 0.043 Uiso 1 1 calc R . .
C59 C 0.1719(3) 0.2988(2) 0.50829(19) 0.0449(8) Uani 1 1 d . . .
H59 H 0.0957 0.2920 0.5421 0.054 Uiso 1 1 calc R . .
C60 C 0.2947(3) 0.3490(2) 0.5473(2) 0.0511(9) Uani 1 1 d . . .
H60 H 0.3034 0.3770 0.6079 0.061 Uiso 1 1 calc R . .
C61 C 0.4055(3) 0.3583(2) 0.4976(2) 0.0493(9) Uani 1 1 d . . .
H61 H 0.4909 0.3922 0.5242 0.059 Uiso 1 1 calc R . .
C62 C 0.3921(3) 0.31844(18) 0.40924(18) 0.0378(7) Uani 1 1 d . . .
H62 H 0.4689 0.3248 0.3759 0.045 Uiso 1 1 calc R . .
C63 C 0.1913(10) 0.5525(5) 0.5731(7) 0.120(3) Uani 0.617(3) 1 d PDU A 1
H63A H 0.1784 0.5092 0.5156 0.145 Uiso 0.617(3) 1 calc PR A 1
H63B H 0.2805 0.5491 0.6007 0.145 Uiso 0.617(3) 1 calc PR A 1
Cl1 Cl 0.2029(2) 0.65544(12) 0.55427(16) 0.1024(9) Uani 0.617(3) 1 d PDU A 1
Cl2 Cl 0.0740(2) 0.51628(13) 0.63298(15) 0.1151(10) Uani 0.617(3) 1 d PDU A 1
C63' C 0.103(2) 0.582(3) 0.5996(18) 0.122(5) Uani 0.126(3) 1 d PDU B 2
H63C H 0.0605 0.5462 0.6400 0.146 Uiso 0.126(3) 1 calc PR B 2
H63D H 0.0664 0.6390 0.6089 0.146 Uiso 0.126(3) 1 calc PR B 2
Cl1' Cl 0.0627(12) 0.5271(8) 0.5018(10) 0.143(4) Uani 0.126(3) 1 d PDU . 2
Cl2' Cl 0.2640(14) 0.6051(11) 0.6216(10) 0.157(5) Uani 0.126(3) 1 d PDU B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
C2 C1 C27 122.5(2) .
C2 C1 C3 123.4(2) .
C27 C1 C3 114.0(2) .
C1 C2 C57 122.5(2) .
C1 C2 C33 123.2(2) .
C57 C2 C33 114.3(2) .
C8 C3 C4 119.3(3) .
C8 C3 C1 117.0(2) .
C4 C3 C1 123.7(3) .
C5 C4 C3 117.6(3) .
C5 C4 C9 118.9(2) .
C3 C4 C9 123.4(2) .
C6 C5 C4 122.0(3) .
C6 C5 H5 119.0 .
C4 C5 H5 119.0 .
C5 C6 C7 121.0(3) .
C5 C6 H6 119.5 .
C7 C6 H6 119.5 .
C6 C7 C8 117.4(3) .
C6 C7 C21 121.7(3) .
C8 C7 C21 120.9(3) .
C7 C8 C3 122.5(3) .
C7 C8 H8 118.8 .
C3 C8 H8 118.8 .
C10 C9 C14 117.0(3) .
C10 C9 C4 121.2(2) .
C14 C9 C4 121.7(2) .
C11 C10 C9 121.5(3) .
C11 C10 H10 119.2 .
C9 C10 H10 119.2 .
C10 C11 C12 121.7(3) .
C10 C11 H11 119.1 .
C12 C11 H11 119.1 .
C11 C12 C13 117.0(3) .
C11 C12 C15 121.9(3) .
C13 C12 C15 121.0(3) .
C14 C13 C12 121.6(3) .
C14 C13 H13 119.2 .
C12 C13 H13 119.2 .
C13 C14 C9 121.1(3) .
C13 C14 H14 119.4 .
C9 C14 H14 119.4 .
C20 C15 C16 117.2(3) .
C20 C15 C12 121.8(3) .
C16 C15 C12 121.0(3) .
C17 C16 C15 121.4(3) .
C17 C16 H16 119.3 .
C15 C16 H16 119.3 .
C16 C17 C18 119.7(4) .
C16 C17 H17 120.2 .
C18 C17 H17 120.2 .
C19 C18 C17 120.2(3) .
C19 C18 H18 119.9 .
C17 C18 H18 119.9 .
C18 C19 C20 119.7(3) .
C18 C19 H19 120.1 .
C20 C19 H19 120.1 .
C19 C20 C15 121.7(3) .
C19 C20 H20 119.1 .
C15 C20 H20 119.1 .
C26 C21 C22 117.7(3) .
C26 C21 C7 121.5(3) .
C22 C21 C7 120.8(3) .
C23 C22 C21 120.6(3) .
C23 C22 H22 119.7 .
C21 C22 H22 119.7 .
C24 C23 C22 120.8(3) .
C24 C23 H23 119.6 .
C22 C23 H23 119.6 .
C23 C24 C25 119.6(3) .
C23 C24 H24 120.2 .
C25 C24 H24 120.2 .
C26 C25 C24 119.9(3) .
C26 C25 H25 120.0 .
C24 C25 H25 120.0 .
C25 C26 C21 121.3(3) .
C25 C26 H26 119.4 .
C21 C26 H26 119.4 .
C32 C27 C28 118.2(2) .
C32 C27 C1 121.1(3) .
C28 C27 C1 120.7(2) .
C29 C28 C27 120.7(3) .
C29 C28 H28 119.6 .
C27 C28 H28 119.6 .
C30 C29 C28 120.0(3) .
C30 C29 H29 120.0 .
C28 C29 H29 120.0 .
C29 C30 C31 120.2(3) .
C29 C30 H30 119.9 .
C31 C30 H30 119.9 .
C30 C31 C32 120.0(3) .
C30 C31 H31 120.0 .
C32 C31 H31 120.0 .
C27 C32 C31 120.9(3) .
C27 C32 H32 119.6 .
C31 C32 H32 119.6 .
C38 C33 C34 119.0(2) .
C38 C33 C2 117.3(2) .
C34 C33 C2 123.7(2) .
C33 C34 C35 117.7(3) .
C33 C34 C39 124.3(2) .
C35 C34 C39 117.9(2) .
C36 C35 C34 122.2(3) .
C36 C35 H35 118.9 .
C34 C35 H35 118.9 .
C35 C36 C37 121.2(3) .
C35 C36 H36 119.4 .
C37 C36 H36 119.4 .
C36 C37 C38 116.7(3) .
C36 C37 C51 121.2(2) .
C38 C37 C51 122.1(3) .
C33 C38 C37 123.0(3) .
C33 C38 H38 118.5 .
C37 C38 H38 118.5 .
C44 C39 C40 116.6(3) .
C44 C39 C34 122.2(2) .
C40 C39 C34 121.1(2) .
C41 C40 C39 121.4(2) .
C41 C40 H40 119.3 .
C39 C40 H40 119.3 .
C40 C41 C42 122.0(3) .
C40 C41 H41 119.0 .
C42 C41 H41 119.0 .
C41 C42 C43 116.7(3) .
C41 C42 C45 121.4(2) .
C43 C42 C45 121.9(2) .
C44 C43 C42 121.6(3) .
C44 C43 H43 119.2 .
C42 C43 H43 119.2 .
C43 C44 C39 121.7(2) .
C43 C44 H44 119.1 .
C39 C44 H44 119.1 .
C50 C45 C46 117.4(3) .
C50 C45 C42 121.1(2) .
C46 C45 C42 121.4(3) .
C47 C46 C45 121.1(3) .
C47 C46 H46 119.4 .
C45 C46 H46 119.4 .
C46 C47 C48 120.3(3) .
C46 C47 H47 119.8 .
C48 C47 H47 119.8 .
C49 C48 C47 119.9(3) .
C49 C48 H48 120.1 .
C47 C48 H48 120.1 .
C48 C49 C50 120.2(3) .
C48 C49 H49 119.9 .
C50 C49 H49 119.9 .
C49 C50 C45 121.0(3) .
C49 C50 H50 119.5 .
C45 C50 H50 119.5 .
C56 C51 C52 118.1(3) .
C56 C51 C37 121.7(3) .
C52 C51 C37 120.2(3) .
C53 C52 C51 120.6(4) .
C53 C52 H52 119.7 .
C51 C52 H52 119.7 .
C52 C53 C54 120.4(4) .
C52 C53 H53 119.8 .
C54 C53 H53 119.8 .
C55 C54 C53 119.5(4) .
C55 C54 H54 120.3 .
C53 C54 H54 120.3 .
C54 C55 C56 120.2(4) .
C54 C55 H55 119.9 .
C56 C55 H55 119.9 .
C51 C56 C55 121.2(3) .
C51 C56 H56 119.4 .
C55 C56 H56 119.4 .
C62 C57 C58 118.0(2) .
C62 C57 C2 121.2(3) .
C58 C57 C2 120.8(2) .
C59 C58 C57 120.9(3) .
C59 C58 H58 119.5 .
C57 C58 H58 119.5 .
C60 C59 C58 120.4(3) .
C60 C59 H59 119.8 .
C58 C59 H59 119.8 .
C59 C60 C61 119.4(3) .
C59 C60 H60 120.3 .
C61 C60 H60 120.3 .
C62 C61 C60 120.2(3) .
C62 C61 H61 119.9 .
C60 C61 H61 119.9 .
C61 C62 C57 121.0(3) .
C61 C62 H62 119.5 .
C57 C62 H62 119.5 .
Cl2 C63 Cl1 119.8(5) .
Cl2 C63 H63A 107.4 .
Cl1 C63 H63A 107.4 .
Cl2 C63 H63B 107.4 .
Cl1 C63 H63B 107.4 .
H63A C63 H63B 106.9 .
Cl1' C63' Cl2' 111.6(16) .
Cl1' C63' H63C 109.3 .
Cl2' C63' H63C 109.3 .
Cl1' C63' H63D 109.3 .
Cl2' C63' H63D 109.3 .
H63C C63' H63D 108.0 .
Cl1' Cl1' C63' 108.5(19) 2_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.353(4) .
C1 C27 1.494(3) .
C1 C3 1.499(4) .
C2 C57 1.485(3) .
C2 C33 1.497(3) .
C3 C8 1.398(4) .
C3 C4 1.410(4) .
C4 C5 1.397(4) .
C4 C9 1.479(4) .
C5 C6 1.380(4) .
C5 H5 0.9500 .
C6 C7 1.390(4) .
C6 H6 0.9500 .
C7 C8 1.394(4) .
C7 C21 1.488(4) .
C8 H8 0.9500 .
C9 C10 1.394(4) .
C9 C14 1.397(3) .
C10 C11 1.376(4) .
C10 H10 0.9500 .
C11 C12 1.385(4) .
C11 H11 0.9500 .
C12 C13 1.398(4) .
C12 C15 1.483(4) .
C13 C14 1.379(4) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C20 1.393(4) .
C15 C16 1.400(4) .
C16 C17 1.381(5) .
C16 H16 0.9500 .
C17 C18 1.388(5) .
C17 H17 0.9500 .
C18 C19 1.372(5) .
C18 H18 0.9500 .
C19 C20 1.383(5) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C26 1.393(4) .
C21 C22 1.399(4) .
C22 C23 1.380(5) .
C22 H22 0.9500 .
C23 C24 1.369(5) .
C23 H23 0.9500 .
C24 C25 1.385(5) .
C24 H24 0.9500 .
C25 C26 1.381(4) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C32 1.385(4) .
C27 C28 1.395(4) .
C28 C29 1.392(4) .
C28 H28 0.9500 .
C29 C30 1.366(4) .
C29 H29 0.9500 .
C30 C31 1.380(4) .
C30 H30 0.9500 .
C31 C32 1.388(4) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C38 1.390(4) .
C33 C34 1.403(3) .
C34 C35 1.404(4) .
C34 C39 1.480(4) .
C35 C36 1.365(4) .
C35 H35 0.9500 .
C36 C37 1.394(4) .
C36 H36 0.9500 .
C37 C38 1.402(4) .
C37 C51 1.475(4) .
C38 H38 0.9500 .
C39 C44 1.397(3) .
C39 C40 1.398(4) .
C40 C41 1.373(4) .
C40 H40 0.9500 .
C41 C42 1.390(4) .
C41 H41 0.9500 .
C42 C43 1.396(4) .
C42 C45 1.471(4) .
C43 C44 1.373(4) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 C50 1.390(4) .
C45 C46 1.393(4) .
C46 C47 1.373(4) .
C46 H46 0.9500 .
C47 C48 1.375(4) .
C47 H47 0.9500 .
C48 C49 1.363(4) .
C48 H48 0.9500 .
C49 C50 1.387(4) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C51 C56 1.379(4) .
C51 C52 1.400(4) .
C52 C53 1.375(5) .
C52 H52 0.9500 .
C53 C54 1.388(6) .
C53 H53 0.9500 .
C54 C55 1.368(5) .
C54 H54 0.9500 .
C55 C56 1.388(5) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 C62 1.392(3) .
C57 C58 1.392(4) .
C58 C59 1.384(4) .
C58 H58 0.9500 .
C59 C60 1.376(4) .
C59 H59 0.9500 .
C60 C61 1.386(4) .
C60 H60 0.9500 .
C61 C62 1.382(4) .
C61 H61 0.9500 .
C62 H62 0.9500 .
C63 Cl2 1.632(8) .
C63 Cl1 1.662(7) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C63' Cl1' 1.586(17) .
C63' Cl2' 1.596(16) .
C63' H63C 0.9900 .
C63' H63D 0.9900 .
Cl1' Cl1' 1.38(2) 2_566
