#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:41:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180273 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/59/7115932.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_7115932
loop_
_publ_author_name
'Jaehyun Lee'
'Beomjin Kim'
'Ji Eon Kwon'
'Joonghan Kim'
'Daisuke Yokoyama'
'Katsuaki Suzuki'
'Hidetaka Nishimura'
'Atsushi Wakamiya'
'Soo Young Park'
'Jongwook Park'
_publ_section_title
;
 Excimer formation in organic emitter films associated with a molecular
 orientation promoted by steric hindrance
;
_journal_name_full               Chem.Commun.
_journal_page_first              14145
_journal_paper_doi               10.1039/C4cc05348F
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C84 H54 Cl8'
_chemical_formula_weight         1346.87
_chemical_name_systematic        '1,6 DAP-TP'
_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                91.17(3)
_cell_angle_beta                 103.492(11)
_cell_angle_gamma                115.22(2)
_cell_formula_units_Z            1
_cell_length_a                   9.326(2)
_cell_length_b                   9.491(2)
_cell_length_c                   20.374(7)
_cell_measurement_temperature    100(2)
_cell_volume                     1571.7(8)
_computing_molecular_graphics    'ORTEP 3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_source         'SPring-8 BL38B1 beamline'
_diffrn_radiation_type           'synchrotron '
_diffrn_radiation_wavelength     0.85000
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_sigmaI/netI    0.2093
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8050
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.9934
_exptl_absorpt_correction_T_min  0.9676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             694
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetrachloroethane'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         2995
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.831
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0820
_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/[s²(Fo²)+(0.0583P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1960
_refine_ls_wR_factor_ref         0.2266
_reflns_number_gt                1250
_reflns_number_total             2995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05348f2.cif
_cod_data_source_block           16DAP-TP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '103K' was changed to '103' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        1571.7(7)
_cod_database_code               7115932
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 0.2317(9) 0.2520(9) 0.9307(5) 0.070(2) Uani 1 1 d . . .
C2 C 0.3742(10) 0.2615(10) 0.9731(5) 0.083(3) Uani 1 1 d . . .
H1 H 0.4762 0.3352 0.9670 0.099 Uiso 1 1 calc R . .
C3 C 0.3763(9) 0.1684(10) 1.0247(5) 0.081(3) Uani 1 1 d . . .
H2 H 0.4780 0.1767 1.0520 0.097 Uiso 1 1 calc R . .
C4 C 0.2257(9) 0.0604(9) 1.0365(5) 0.072(2) Uani 1 1 d . . .
C5 C 0.0775(9) 0.0543(9) 0.9946(5) 0.070(2) Uani 1 1 d . . .
C6 C 0.0781(9) 0.1456(9) 0.9394(5) 0.068(2) Uani 1 1 d . . .
C7 C -0.0764(10) 0.1260(9) 0.8969(4) 0.074(2) Uani 1 1 d . . .
H3 H -0.0776 0.1836 0.8594 0.089 Uiso 1 1 calc R . .
C8 C -0.2215(9) 0.0277(9) 0.9085(5) 0.072(2) Uani 1 1 d . . .
H4 H -0.3217 0.0181 0.8792 0.086 Uiso 1 1 calc R . .
C9 C 0.2386(9) 0.3524(11) 0.8739(5) 0.077(3) Uani 1 1 d . . .
C10 C 0.2713(9) 0.3064(10) 0.8150(5) 0.074(2) Uani 1 1 d . . .
C11 C 0.2843(9) 0.4045(11) 0.7606(5) 0.075(2) Uani 1 1 d . . .
C12 C 0.2597(9) 0.5385(10) 0.7667(5) 0.073(2) Uani 1 1 d . . .
C13 C 0.2261(9) 0.5830(10) 0.8246(5) 0.075(2) Uani 1 1 d . . .
C14 C 0.2162(9) 0.4875(10) 0.8797(5) 0.072(2) Uani 1 1 d . . .
C15 C 0.1829(9) 0.5347(11) 0.9384(5) 0.079(3) Uani 1 1 d . . .
H5 H 0.1789 0.4740 0.9751 0.095 Uiso 1 1 calc R . .
C16 C 0.1565(9) 0.6634(12) 0.9442(5) 0.085(3) Uani 1 1 d . . .
H6 H 0.1304 0.6892 0.9838 0.102 Uiso 1 1 calc R . .
C17 C 0.1677(10) 0.7608(10) 0.8911(6) 0.083(3) Uani 1 1 d . . .
H7 H 0.1523 0.8529 0.8956 0.099 Uiso 1 1 calc R . .
C18 C 0.2009(9) 0.7192(10) 0.8341(6) 0.082(3) Uani 1 1 d . . .
H8 H 0.2075 0.7840 0.7989 0.098 Uiso 1 1 calc R . .
C19 C 0.2928(9) 0.1660(10) 0.8051(6) 0.085(3) Uani 1 1 d . . .
H9 H 0.2871 0.1003 0.8399 0.102 Uiso 1 1 calc R . .
C20 C 0.3211(10) 0.1272(10) 0.7468(6) 0.085(3) Uani 1 1 d . . .
H10 H 0.3321 0.0331 0.7411 0.102 Uiso 1 1 calc R . .
C21 C 0.3347(10) 0.2234(12) 0.6940(5) 0.091(3) Uani 1 1 d . . .
H11 H 0.3573 0.1947 0.6540 0.109 Uiso 1 1 calc R . .
C22 C 0.3151(9) 0.3586(10) 0.7009(5) 0.078(3) Uani 1 1 d . . .
H12 H 0.3224 0.4217 0.6650 0.094 Uiso 1 1 calc R . .
C23 C 0.2658(10) 0.6390(9) 0.7098(5) 0.073(2) Uani 1 1 d . . .
C24 C 0.1204(11) 0.6193(10) 0.6639(5) 0.083(3) Uani 1 1 d . . .
H13 H 0.0182 0.5412 0.6681 0.100 Uiso 1 1 calc R . .
C25 C 0.1226(10) 0.7113(11) 0.6126(5) 0.090(3) Uani 1 1 d . . .
C26 C 0.2727(10) 0.8300(10) 0.6078(5) 0.090(3) Uani 1 1 d . . .
H14 H 0.2733 0.9013 0.5757 0.109 Uiso 1 1 calc R . .
C27 C 0.4210(11) 0.8450(9) 0.6496(5) 0.082(3) Uani 1 1 d . . .
C28 C 0.4136(11) 0.7533(10) 0.7033(5) 0.085(3) Uani 1 1 d . . .
H15 H 0.5127 0.7704 0.7359 0.102 Uiso 1 1 calc R . .
C29 C 0.5825(11) 0.9617(10) 0.6405(5) 0.084(3) Uani 1 1 d . . .
C30 C 0.7309(12) 0.9828(10) 0.6823(6) 0.097(3) Uani 1 1 d . . .
H16 H 0.7316 0.9249 0.7197 0.116 Uiso 1 1 calc R . .
C31 C 0.8820(11) 1.0872(11) 0.6714(7) 0.108(4) Uani 1 1 d . . .
H17 H 0.9825 1.0990 0.7013 0.130 Uiso 1 1 calc R . .
C32 C 0.8836(13) 1.1740(13) 0.6162(6) 0.110(4) Uani 1 1 d . . .
H18 H 0.9835 1.2380 0.6055 0.132 Uiso 1 1 calc R . .
C33 C 0.7373(15) 1.1633(13) 0.5788(7) 0.133(4) Uani 1 1 d . . .
H19 H 0.7381 1.2308 0.5449 0.160 Uiso 1 1 calc R . .
C34 C 0.5807(12) 1.0547(12) 0.5879(6) 0.112(4) Uani 1 1 d . . .
H20 H 0.4802 1.0464 0.5594 0.135 Uiso 1 1 calc R . .
C35 C -0.0353(11) 0.6988(13) 0.5639(5) 0.089(3) Uani 1 1 d . . .
C36 C -0.1466(14) 0.5529(12) 0.5278(7) 0.109(4) Uani 1 1 d . . .
H21 H -0.1219 0.4663 0.5351 0.130 Uiso 1 1 calc R . .
C37 C -0.2930(13) 0.5279(14) 0.4815(6) 0.107(4) Uani 1 1 d . . .
H22 H -0.3664 0.4283 0.4554 0.128 Uiso 1 1 calc R . .
C38 C -0.3260(13) 0.6584(18) 0.4755(6) 0.114(4) Uani 1 1 d . . .
H23 H -0.4269 0.6450 0.4454 0.137 Uiso 1 1 calc R . .
C39 C -0.2213(14) 0.8026(14) 0.5102(6) 0.105(3) Uani 1 1 d . . .
H24 H -0.2486 0.8882 0.5054 0.126 Uiso 1 1 calc R . .
C40 C -0.0679(13) 0.8227(14) 0.5546(6) 0.113(4) Uani 1 1 d . . .
H25 H 0.0108 0.9241 0.5774 0.135 Uiso 1 1 calc R . .
C41A C -0.255(2) 0.4307(16) 0.8004(5) 0.083(6) Uiso 0.482(14) 1 d PD A 1
H26 H -0.1330 0.4843 0.8189 0.099 Uiso 0.482(14) 1 calc PR A 1
C42A C -0.255(3) 0.5811(17) 0.7859(6) 0.102(7) Uiso 0.482(14) 1 d PD A 1
H27 H -0.1329 0.6379 0.8046 0.123 Uiso 0.482(14) 1 calc PR A 1
Cl1 Cl -0.2760(3) 0.3809(3) 0.87999(15) 0.1114(10) Uani 1 1 d D . .
Cl2A Cl -0.2365(10) 0.3292(10) 0.7316(5) 0.114(3) Uiso 0.482(14) 1 d PD A 1
Cl3 Cl -0.2399(3) 0.6190(3) 0.70439(17) 0.1198(11) Uani 1 1 d D . .
Cl4A Cl -0.2857(8) 0.6607(10) 0.8585(4) 0.105(3) Uiso 0.482(14) 1 d PD A 1
C41B C -0.2671(19) 0.5197(12) 0.8277(6) 0.075(5) Uiso 0.518(14) 1 d PD A 2
H28 H -0.3896 0.4699 0.8097 0.090 Uiso 0.518(14) 1 calc PR A 2
C42B C -0.247(2) 0.4872(13) 0.7618(6) 0.078(5) Uiso 0.518(14) 1 d PD A 2
H29 H -0.3692 0.4296 0.7432 0.094 Uiso 0.518(14) 1 calc PR A 2
Cl4B Cl -0.2570(8) 0.7107(8) 0.8345(4) 0.108(3) Uiso 0.518(14) 1 d PD A 2
Cl2B Cl -0.2323(8) 0.3091(8) 0.7521(5) 0.098(3) Uiso 0.518(14) 1 d PD A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0024 '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 0.1599 0.2273 '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 C6 119.8(8) . .
C2 C1 C9 120.2(7) . .
C6 C1 C9 120.0(7) . .
C1 C2 C3 123.1(8) . .
C2 C3 C4 119.7(8) . .
C8 C4 C5 120.2(7) 2_557 .
C8 C4 C3 121.9(8) 2_557 .
C5 C4 C3 117.6(8) . .
C4 C5 C6 121.6(7) . .
C4 C5 C5 118.9(10) . 2_557
C6 C5 C5 119.4(9) . 2_557
C1 C6 C7 123.7(8) . .
C1 C6 C5 118.1(7) . .
C7 C6 C5 118.3(7) . .
C8 C7 C6 122.1(8) . .
C7 C8 C4 120.8(8) . 2_557
C14 C9 C10 120.9(9) . .
C14 C9 C1 121.3(9) . .
C10 C9 C1 117.8(9) . .
C9 C10 C19 123.7(9) . .
C9 C10 C11 118.7(9) . .
C19 C10 C11 117.5(9) . .
C12 C11 C22 120.9(9) . .
C12 C11 C10 119.8(9) . .
C22 C11 C10 119.3(9) . .
C11 C12 C13 121.3(9) . .
C11 C12 C23 121.0(9) . .
C13 C12 C23 117.7(8) . .
C12 C13 C18 123.9(9) . .
C12 C13 C14 119.2(9) . .
C18 C13 C14 116.9(10) . .
C9 C14 C15 121.4(9) . .
C9 C14 C13 120.1(9) . .
C15 C14 C13 118.5(9) . .
C16 C15 C14 122.2(9) . .
C15 C16 C17 120.4(10) . .
C18 C17 C16 118.8(9) . .
C17 C18 C13 123.1(9) . .
C20 C19 C10 120.7(9) . .
C19 C20 C21 121.7(9) . .
C22 C21 C20 119.9(10) . .
C21 C22 C11 120.9(9) . .
C28 C23 C24 119.0(8) . .
C28 C23 C12 121.2(8) . .
C24 C23 C12 119.8(7) . .
C25 C24 C23 120.8(8) . .
C24 C25 C26 119.6(9) . .
C24 C25 C35 122.0(8) . .
C26 C25 C35 118.1(9) . .
C27 C26 C25 120.8(9) . .
C26 C27 C28 117.4(8) . .
C26 C27 C29 121.2(9) . .
C28 C27 C29 121.2(9) . .
C23 C28 C27 121.6(8) . .
C30 C29 C34 119.2(9) . .
C30 C29 C27 122.6(9) . .
C34 C29 C27 118.2(9) . .
C29 C30 C31 122.2(10) . .
C32 C31 C30 119.8(10) . .
C33 C32 C31 117.7(10) . .
C32 C33 C34 123.3(11) . .
C29 C34 C33 117.4(10) . .
C40 C35 C36 119.7(10) . .
C40 C35 C25 122.7(10) . .
C36 C35 C25 117.6(11) . .
C35 C36 C37 122.7(10) . .
C36 C37 C38 115.9(10) . .
C39 C38 C37 123.3(11) . .
C38 C39 C40 118.1(11) . .
C35 C40 C39 120.2(11) . .
C42A C41A Cl1 115.9(7) . .
C42A C41A Cl2A 113.1(7) . .
Cl1 C41A Cl2A 131.0(8) . .
C41A C42A Cl3 112.8(7) . .
C41A C42A Cl4A 106.8(7) . .
Cl3 C42A Cl4A 140.3(9) . .
C41B Cl1 C41A 36.0(5) . .
C42B Cl3 C42A 35.3(5) . .
C42B C41B Cl1 115.3(7) . .
C42B C41B Cl4B 107.9(7) . .
Cl1 C41B Cl4B 136.5(8) . .
C41B C42B Cl3 119.0(7) . .
C41B C42B Cl2B 112.4(7) . .
Cl3 C42B Cl2B 128.6(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.372(10) .
C1 C6 1.413(10) .
C1 C9 1.510(11) .
C2 C3 1.388(11) .
C3 C4 1.423(10) .
C4 C8 1.409(11) 2_557
C4 C5 1.421(10) .
C5 C6 1.434(11) .
C5 C5 1.446(14) 2_557
C6 C7 1.429(10) .
C7 C8 1.356(10) .
C8 C4 1.409(11) 2_557
C9 C14 1.391(12) .
C9 C10 1.409(12) .
C10 C19 1.447(12) .
C10 C11 1.456(12) .
C11 C12 1.392(11) .
C11 C22 1.414(12) .
C12 C13 1.392(12) .
C12 C23 1.512(11) .
C13 C18 1.426(12) .
C13 C14 1.451(12) .
C14 C15 1.415(12) .
C15 C16 1.353(11) .
C16 C17 1.431(12) .
C17 C18 1.363(12) .
C19 C20 1.350(12) .
C20 C21 1.418(12) .
C21 C22 1.380(12) .
C23 C28 1.383(10) .
C23 C24 1.390(11) .
C24 C25 1.374(12) .
C25 C26 1.401(11) .
C25 C35 1.527(12) .
C26 C27 1.391(11) .
C27 C28 1.409(12) .
C27 C29 1.499(11) .
C29 C30 1.373(11) .
C29 C34 1.404(13) .
C30 C31 1.407(11) .
C31 C32 1.407(14) .
C32 C33 1.359(13) .
C33 C34 1.442(13) .
C35 C40 1.342(12) .
C35 C36 1.383(12) .
C36 C37 1.387(13) .
C37 C38 1.398(14) .
C38 C39 1.352(14) .
C39 C40 1.434(13) .
C41A C42A 1.463(10) .
C41A Cl1 1.728(9) .
C41A Cl2A 1.769(9) .
C42A Cl3 1.731(9) .
C42A Cl4A 1.782(9) .
Cl1 C41B 1.699(8) .
Cl3 C42B 1.721(9) .
C41B C42B 1.443(10) .
C41B Cl4B 1.775(9) .
C42B Cl2B 1.763(9) .
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
C6 C1 C2 C3 1.2(14) . .
C9 C1 C2 C3 -177.5(9) . .
C1 C2 C3 C4 -2.0(14) . .
C2 C3 C4 C8 -174.9(8) . 2_557
C2 C3 C4 C5 -0.6(13) . .
C8 C4 C5 C6 178.4(8) 2_557 .
C3 C4 C5 C6 4.0(13) . .
C8 C4 C5 C5 -5.6(15) 2_557 2_557
C3 C4 C5 C5 -180.0(9) . 2_557
C2 C1 C6 C7 -178.9(8) . .
C9 C1 C6 C7 -0.2(13) . .
C2 C1 C6 C5 2.1(12) . .
C9 C1 C6 C5 -179.2(8) . .
C4 C5 C6 C1 -4.8(13) . .
C5 C5 C6 C1 179.2(9) 2_557 .
C4 C5 C6 C7 176.2(8) . .
C5 C5 C6 C7 0.2(14) 2_557 .
C1 C6 C7 C8 -177.1(8) . .
C5 C6 C7 C8 1.8(12) . .
C6 C7 C8 C4 -0.2(13) . 2_557
C2 C1 C9 C14 -102.2(10) . .
C6 C1 C9 C14 79.1(10) . .
C2 C1 C9 C10 76.8(10) . .
C6 C1 C9 C10 -101.9(9) . .
C14 C9 C10 C19 -178.8(7) . .
C1 C9 C10 C19 2.2(11) . .
C14 C9 C10 C11 1.1(11) . .
C1 C9 C10 C11 -177.8(7) . .
C9 C10 C11 C12 -1.9(11) . .
C19 C10 C11 C12 178.1(7) . .
C9 C10 C11 C22 -179.3(7) . .
C19 C10 C11 C22 0.7(11) . .
C22 C11 C12 C13 178.7(7) . .
C10 C11 C12 C13 1.4(11) . .
C22 C11 C12 C23 -0.2(11) . .
C10 C11 C12 C23 -177.5(7) . .
C11 C12 C13 C18 179.6(7) . .
C23 C12 C13 C18 -1.5(11) . .
C11 C12 C13 C14 -0.1(11) . .
C23 C12 C13 C14 178.8(7) . .
C10 C9 C14 C15 179.8(7) . .
C1 C9 C14 C15 -1.3(11) . .
C10 C9 C14 C13 0.1(11) . .
C1 C9 C14 C13 179.0(7) . .
C12 C13 C14 C9 -0.7(11) . .
C18 C13 C14 C9 179.7(7) . .
C12 C13 C14 C15 179.6(7) . .
C18 C13 C14 C15 -0.1(10) . .
C9 C14 C15 C16 -178.2(7) . .
C13 C14 C15 C16 1.5(11) . .
C14 C15 C16 C17 -2.4(12) . .
C15 C16 C17 C18 1.8(12) . .
C16 C17 C18 C13 -0.4(12) . .
C12 C13 C18 C17 179.9(8) . .
C14 C13 C18 C17 -0.5(11) . .
C9 C10 C19 C20 178.8(8) . .
C11 C10 C19 C20 -1.1(12) . .
C10 C19 C20 C21 1.6(13) . .
C19 C20 C21 C22 -1.5(13) . .
C20 C21 C22 C11 1.1(12) . .
C12 C11 C22 C21 -178.1(7) . .
C10 C11 C22 C21 -0.7(11) . .
C11 C12 C23 C28 -83.8(10) . .
C13 C12 C23 C28 97.3(10) . .
C11 C12 C23 C24 97.7(10) . .
C13 C12 C23 C24 -81.2(10) . .
C28 C23 C24 C25 0.2(14) . .
C12 C23 C24 C25 178.8(9) . .
C23 C24 C25 C26 -2.2(15) . .
C23 C24 C25 C35 -176.5(9) . .
C24 C25 C26 C27 7.1(15) . .
C35 C25 C26 C27 -178.4(9) . .
C25 C26 C27 C28 -9.6(14) . .
C25 C26 C27 C29 174.1(9) . .
C24 C23 C28 C27 -3.0(13) . .
C12 C23 C28 C27 178.5(9) . .
C26 C27 C28 C23 7.6(14) . .
C29 C27 C28 C23 -176.1(8) . .
C26 C27 C29 C30 177.9(9) . .
C28 C27 C29 C30 1.8(14) . .
C26 C27 C29 C34 -0.8(14) . .
C28 C27 C29 C34 -176.9(9) . .
C34 C29 C30 C31 -4.4(15) . .
C27 C29 C30 C31 176.9(8) . .
C29 C30 C31 C32 0.0(16) . .
C30 C31 C32 C33 5.7(17) . .
C31 C32 C33 C34 -7.4(19) . .
C30 C29 C34 C33 2.8(15) . .
C27 C29 C34 C33 -178.4(9) . .
C32 C33 C34 C29 3.1(18) . .
C24 C25 C35 C40 124.7(11) . .
C26 C25 C35 C40 -49.7(14) . .
C24 C25 C35 C36 -56.0(14) . .
C26 C25 C35 C36 129.6(10) . .
C40 C35 C36 C37 0.2(16) . .
C25 C35 C36 C37 -179.1(9) . .
C35 C36 C37 C38 -2.9(16) . .
C36 C37 C38 C39 2.2(16) . .
C37 C38 C39 C40 1.0(17) . .
C36 C35 C40 C39 3.3(15) . .
C25 C35 C40 C39 -177.5(9) . .
C38 C39 C40 C35 -3.9(16) . .
Cl1 C41A C42A Cl3 -178.3(10) . .
Cl2A C41A C42A Cl3 1.0(18) . .
Cl1 C41A C42A Cl4A -2.3(17) . .
Cl2A C41A C42A Cl4A 177.0(10) . .
C42A C41A Cl1 C41B 0.9(14) . .
Cl2A C41A Cl1 C41B -178(2) . .
C41A C42A Cl3 C42B -0.8(13) . .
Cl4A C42A Cl3 C42B -175(3) . .
C41A Cl1 C41B C42B 0.1(14) . .
C41A Cl1 C41B Cl4B -173(2) . .
Cl1 C41B C42B Cl3 179.0(9) . .
Cl4B C41B C42B Cl3 -6.3(16) . .
Cl1 C41B C42B Cl2B -1.2(16) . .
Cl4B C41B C42B Cl2B 173.5(9) . .
C42A Cl3 C42B C41B 2.0(15) . .
C42A Cl3 C42B Cl2B -178(2) . .
