#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/35/4023582.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_4023582
loop_
_publ_author_name
'Barbara Branchi'
'Vincenzo Balzani'
'Paola Ceroni'
'Mireia Campañá Kuchenbrandt'
'Frank-Gerrit Klärner'
'Dieter Bläser'
'Roland Boese'
_publ_contact_author
;
         Prof. Dr. Boese, Roland
         Fachbereich Chemie der
         Universität Duisburg-Essen
         Campus Essen Universitätsstr. 3-5
         D-45117 Essen, Germany
;
_publ_contact_author_email       roland.boese@.uni-essen.de
_publ_contact_author_fax         '++49 (0)201 183 2535'
_publ_contact_author_phone       '++49 (0)201 183 2416'
_publ_section_title
;
 Molecular Clips with Extended Aromatic Sidewalls as Receptors
 for Electron-Acceptor Molecules. Synthesis and NMR,
 Photophysical, and Electrochemical Properties
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5839
_journal_page_last               5851
_journal_paper_doi               10.1021/jo8007513
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C54 H34 O2 * 0.5 C10 H2 N4 * 2 C H Cl3 '
_chemical_formula_sum            'C61 H37 Cl6 N2 O2'
_chemical_formula_weight         1042.63
_chemical_name_systematic
; 
 8,19-Dimethoxy-(7a,9a,18a,20a)-7,9,18,20-tetrahydro-
 7,20:9,18-dimethanononaphthacene tetracyanobenzene 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.776(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.167(3)
_cell_length_b                   14.8708(15)
_cell_length_c                   22.173(2)
_cell_measurement_reflns_used    7950
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      1.66
_cell_volume                     9967.8(17)
_computing_cell_refinement       'BRUKER AXS SMART APEX 2 Vers. 1.0-27'
_computing_data_collection       'BRUKER AXS SMART APEX 2 Vers. 1.0-27'
_computing_data_reduction        'BRUKER AXS SMART APEX 2 Vers. 1.0-27'
_computing_molecular_graphics    'BRUKER AXS SHELXTL (c) 2001 / Vers.6.12'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2001 / Vers.6.12'
_computing_structure_refinement  'BRUKER AXS SHELXTL (c) 2001 / Vers.6.12'
_computing_structure_solution    'BRUKER AXS SHELXTL (c) 2001 / Vers.6.12'
_diffrn_ambient_temperature      203(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
; 
 Siemens SMART three axis goniometer with APEX II area detector system
;
_diffrn_measurement_method
;
 Data collection strategy APEX 2 / COSMO
;
_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  0.1309
_diffrn_reflns_av_sigmaI/netI    0.1122
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            64258
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 BRUKER AXS SMART APEX 2 Vers. 1.0-27
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4280
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.00043(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment
;
 Riding model on idealized geometrics 
 with the 1.2 fold (1.5 fold for methyl 
 groups) isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         12403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.2173
_refine_ls_R_factor_gt           0.0865
_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)+(0.1043P)²+38.1829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2122
_refine_ls_wR_factor_ref         0.2868
_reflns_number_gt                4948
_reflns_number_total             12403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8007513-File002.cif
_cod_data_source_block           tcyknmm
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C54 H34 O2, 0.5(C10 H2 N4), 2(C H Cl3)'
_cod_database_code               4023582
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.12807(5) 0.80549(12) 0.08536(8) 0.0749(5) Uani 1 1 d . . .
Cl2 Cl 0.15846(8) 0.7336(3) 0.21868(10) 0.1492(12) Uani 1 1 d . . .
Cl3 Cl 0.08250(11) 0.6628(2) 0.11007(16) 0.1608(13) Uani 1 1 d . . .
Cl4 Cl -0.00894(17) 0.5661(3) -0.1622(3) 0.293(3) Uani 1 1 d . . .
Cl5 Cl 0.02906(16) 0.45224(18) -0.0469(3) 0.230(2) Uani 1 1 d . . .
Cl6 Cl 0.07555(8) 0.60337(15) -0.06061(15) 0.1237(9) Uani 1 1 d . . .
N1 N 0.1083(2) 1.1018(10) 0.1482(4) 0.215(7) Uani 1 1 d . . .
N2 N 0.0159(4) 1.2630(5) 0.0231(6) 0.177(5) Uani 1 1 d . . .
O1 O 0.26431(11) 0.7182(2) 0.41723(17) 0.0517(9) Uani 1 1 d . . .
O2 O 0.15508(14) 0.4327(2) 0.2686(2) 0.0629(11) Uani 1 1 d . . .
C1 C 0.14323(16) 0.7143(4) -0.1268(3) 0.0494(13) Uani 1 1 d . . .
H1 H 0.1332 0.6535 -0.1288 0.059 Uiso 1 1 d R . .
C2 C 0.12900(18) 0.7661(4) -0.1863(3) 0.0564(14) Uani 1 1 d . . .
H2 H 0.1095 0.7385 -0.2290 0.068 Uiso 1 1 d R . .
C3 C 0.14156(18) 0.8530(4) -0.1867(3) 0.0549(14) Uani 1 1 d . . .
H3 H 0.1307 0.8848 -0.2280 0.066 Uiso 1 1 d R . .
C4 C 0.17096(16) 0.8951(3) -0.1248(2) 0.0435(12) Uani 1 1 d . . .
C5 C 0.18871(17) 0.9835(3) -0.1151(3) 0.0500(13) Uani 1 1 d . . .
H5 H 0.1807 1.0221 -0.1539 0.060 Uiso 1 1 d R . .
C6 C 0.21700(17) 1.0133(3) -0.0506(3) 0.0473(12) Uani 1 1 d . . .
H6 H 0.2281 1.0736 -0.0453 0.057 Uiso 1 1 d R . .
C7 C 0.23059(15) 0.9594(3) 0.0076(2) 0.0403(11) Uani 1 1 d . . .
H7 H 0.2505 0.9820 0.0520 0.048 Uiso 1 1 d R . .
C8 C 0.21474(14) 0.8733(3) -0.0003(2) 0.0331(10) Uani 1 1 d . . .
C9 C 0.22138(14) 0.7967(3) 0.0460(2) 0.0327(10) Uani 1 1 d . . .
C10 C 0.24687(14) 0.7878(3) 0.1144(2) 0.0357(10) Uani 1 1 d . . .
H10 H 0.2656 0.8364 0.1404 0.043 Uiso 1 1 d R . .
C11 C 0.24582(14) 0.7077(3) 0.1471(2) 0.0338(10) Uani 1 1 d . . .
C12 C 0.27164(15) 0.6980(3) 0.2199(2) 0.0412(11) Uani 1 1 d . . .
H12 H 0.2910 0.7454 0.2467 0.049 Uiso 1 1 d R . .
C13 C 0.26822(16) 0.6217(3) 0.2501(2) 0.0419(11) Uani 1 1 d . . .
C14 C 0.28816(17) 0.5931(3) 0.3246(3) 0.0480(12) Uani 1 1 d . . .
H14 H 0.3144 0.6240 0.3564 0.058 Uiso 1 1 d R . .
C15 C 0.24857(17) 0.5921(3) 0.3395(2) 0.0443(12) Uani 1 1 d . . .
C16 C 0.23737(16) 0.6491(3) 0.3790(2) 0.0408(11) Uani 1 1 d . . .
C17 C 0.19802(15) 0.6297(3) 0.3807(2) 0.0390(11) Uani 1 1 d . . .
C18 C 0.17444(16) 0.6780(3) 0.4152(2) 0.0415(11) Uani 1 1 d . . .
H18 H 0.1921 0.7167 0.4527 0.050 Uiso 1 1 d R . .
C19 C 0.13355(15) 0.7189(3) 0.3570(2) 0.0365(10) Uani 1 1 d . . .
C20 C 0.12137(15) 0.8048(3) 0.3368(2) 0.0365(10) Uani 1 1 d . . .
H20A H 0.1396 0.8527 0.3620 0.044 Uiso 1 1 calc R . .
C21 C 0.08067(15) 0.8225(3) 0.2772(2) 0.0367(10) Uani 1 1 d . . .
C22 C 0.06666(15) 0.9116(3) 0.2565(2) 0.0371(10) Uani 1 1 d . . .
H22 H 0.0849 0.9613 0.2817 0.045 Uiso 1 1 d R . .
C23 C 0.02647(15) 0.9269(3) 0.1997(2) 0.0372(11) Uani 1 1 d . . .
C24 C 0.00220(15) 1.0114(3) 0.1697(2) 0.0403(11) Uani 1 1 d . . .
C25 C 0.01034(18) 1.0999(4) 0.1841(3) 0.0486(13) Uani 1 1 d . . .
H25 H 0.0382 1.1194 0.2202 0.058 Uiso 1 1 d R . .
C26 C -0.0231(2) 1.1630(4) 0.1450(3) 0.0600(15) Uani 1 1 d . . .
H26 H -0.0176 1.2259 0.1550 0.072 Uiso 1 1 d R . .
C27 C -0.0634(2) 1.1362(5) 0.0934(3) 0.0636(16) Uani 1 1 d . . .
H27 H -0.0854 1.1805 0.0681 0.076 Uiso 1 1 d R . .
C28 C -0.07296(17) 1.0446(4) 0.0766(3) 0.0532(14) Uani 1 1 d . . .
C29 C -0.11220(19) 1.0057(5) 0.0268(3) 0.0615(16) Uani 1 1 d . . .
H29 H -0.1366 1.0439 -0.0011 0.074 Uiso 1 1 d R . .
C30 C -0.11587(18) 0.9152(5) 0.0180(3) 0.0646(17) Uani 1 1 d . . .
H30 H -0.1430 0.8914 -0.0173 0.077 Uiso 1 1 d R . .
C31 C -0.08074(17) 0.8536(4) 0.0586(3) 0.0556(14) Uani 1 1 d . . .
H31 H -0.0841 0.7897 0.0519 0.067 Uiso 1 1 d R . .
C32 C -0.04250(15) 0.8909(4) 0.1083(2) 0.0442(12) Uani 1 1 d . . .
C33 C -0.00081(15) 0.8530(3) 0.1621(2) 0.0396(11) Uani 1 1 d . . .
C34 C 0.01233(15) 0.7663(3) 0.1816(2) 0.0428(11) Uani 1 1 d . . .
H34 H -0.0060 0.7171 0.1557 0.051 Uiso 1 1 d R . .
C35 C 0.05338(15) 0.7492(3) 0.2401(2) 0.0379(11) Uani 1 1 d . . .
C36 C 0.06727(15) 0.6596(3) 0.2632(3) 0.0416(11) Uani 1 1 d . . .
H36 H 0.0490 0.6096 0.2388 0.050 Uiso 1 1 d R . .
C37 C 0.10606(16) 0.6456(3) 0.3198(3) 0.0408(11) Uani 1 1 d . . .
C38 C 0.13061(17) 0.5605(3) 0.3561(3) 0.0469(12) Uani 1 1 d . . .
H38 H 0.1134 0.5065 0.3465 0.056 Uiso 1 1 d R . .
C39 C 0.17121(16) 0.5573(3) 0.3443(3) 0.0425(12) Uani 1 1 d . . .
C40 C 0.18166(17) 0.5038(3) 0.3029(3) 0.0459(12) Uani 1 1 d . . .
C41 C 0.22147(17) 0.5220(3) 0.3023(3) 0.0462(12) Uani 1 1 d . . .
C42 C 0.24328(18) 0.4785(3) 0.2629(3) 0.0516(13) Uani 1 1 d . . .
H42 H 0.2338 0.4188 0.2461 0.062 Uiso 1 1 d R . .
C43 C 0.24003(17) 0.5495(3) 0.2111(3) 0.0447(12) Uani 1 1 d . . .
C44 C 0.21626(16) 0.5556(3) 0.1427(3) 0.0413(11) Uani 1 1 d . . .
H44 H 0.1978 0.5063 0.1172 0.050 Uiso 1 1 d R . .
C45 C 0.21834(14) 0.6347(3) 0.1082(2) 0.0354(10) Uani 1 1 d . . .
C46 C 0.19320(15) 0.6452(3) 0.0369(2) 0.0379(11) Uani 1 1 d . . .
H46 H 0.1754 0.5962 0.0097 0.045 Uiso 1 1 d R . .
C47 C 0.19420(14) 0.7241(3) 0.0057(2) 0.0348(10) Uani 1 1 d . . .
C48 C 0.17138(14) 0.7533(3) -0.0658(2) 0.0381(11) Uani 1 1 d . . .
C49 C -0.03861(16) 0.9846(4) 0.1162(2) 0.0442(12) Uani 1 1 d . . .
C50 C 0.15242(18) 0.5954(3) 0.4303(3) 0.0500(13) Uani 1 1 d . . .
H50A H 0.1313 0.6118 0.4455 0.060 Uiso 1 1 d R . .
H50B H 0.1736 0.5539 0.4617 0.060 Uiso 1 1 d R . .
C51 C 0.29188(19) 0.4903(4) 0.3157(3) 0.0604(15) Uani 1 1 d . . .
H51A H 0.2994 0.4575 0.3570 0.072 Uiso 1 1 d R . .
H51B H 0.3120 0.4754 0.2982 0.072 Uiso 1 1 d R . .
C52 C 0.18497(14) 0.8429(3) -0.0658(2) 0.0369(10) Uani 1 1 d . . .
C53 C 0.2633(2) 0.7948(4) 0.3805(3) 0.0756(19) Uani 1 1 d . . .
H53A H 0.2769 0.7818 0.3516 0.113 Uiso 1 1 d R . .
H53B H 0.2795 0.8428 0.4119 0.113 Uiso 1 1 d R . .
H53C H 0.2329 0.8133 0.3525 0.113 Uiso 1 1 d R . .
C54 C 0.1313(3) 0.4399(6) 0.1998(4) 0.127(4) Uani 1 1 d . . .
H54A H 0.1100 0.4884 0.1881 0.190 Uiso 1 1 d R . .
H54B H 0.1158 0.3838 0.1813 0.190 Uiso 1 1 d R . .
H54C H 0.1512 0.4522 0.1808 0.190 Uiso 1 1 d R . .
C71 C 0.0773(2) 1.0715(7) 0.1063(4) 0.113(3) Uani 1 1 d . . .
C72 C 0.0110(3) 1.1880(6) 0.0166(5) 0.106(3) Uani 1 1 d . . .
C73 C 0.03772(17) 1.0338(5) 0.0520(3) 0.0572(15) Uani 1 1 d . . .
C74 C 0.0056(2) 1.0913(4) 0.0080(3) 0.0564(14) Uani 1 1 d . . .
C75 C -0.03223(19) 1.0573(5) -0.0444(3) 0.0610(16) Uani 1 1 d . . .
H75 H -0.0546 1.0972 -0.0756 0.073 Uiso 1 1 d R . .
C60 C 0.0271(3) 0.5605(6) -0.0731(6) 0.134(4) Uani 1 1 d . . .
H60 H 0.0154 0.5974 -0.0497 0.161 Uiso 1 1 d R . .
C61 C 0.1323(2) 0.7165(5) 0.1355(4) 0.091(2) Uani 1 1 d . . .
H61 H 0.1504 0.6741 0.1272 0.109 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 O1 C53 115.1(4) . . ?
C54 O2 C40 117.2(5) . . ?
C48 C1 C2 118.1(5) . . ?
C3 C2 C1 123.7(5) . . ?
C2 C3 C4 119.8(5) . . ?
C52 C4 C3 116.1(5) . . ?
C52 C4 C5 115.8(4) . . ?
C3 C4 C5 128.1(5) . . ?
C6 C5 C4 119.9(5) . . ?
C5 C6 C7 123.0(5) . . ?
C8 C7 C6 118.4(4) . . ?
C7 C8 C52 119.1(4) . . ?
C7 C8 C9 135.1(4) . . ?
C52 C8 C9 105.8(4) . . ?
C10 C9 C47 120.9(4) . . ?
C10 C9 C8 131.4(4) . . ?
C47 C9 C8 107.7(4) . . ?
C9 C10 C11 120.2(4) . . ?
C10 C11 C45 120.0(4) . . ?
C10 C11 C12 121.0(4) . . ?
C45 C11 C12 119.0(4) . . ?
C13 C12 C11 119.4(4) . . ?
C12 C13 C43 121.3(5) . . ?
C12 C13 C14 132.3(5) . . ?
C43 C13 C14 106.3(4) . . ?
C13 C14 C15 104.1(4) . . ?
C13 C14 C51 99.2(4) . . ?
C15 C14 C51 98.6(4) . . ?
C41 C15 C16 122.0(5) . . ?
C41 C15 C14 106.9(4) . . ?
C16 C15 C14 131.1(5) . . ?
O1 C16 C17 121.0(4) . . ?
O1 C16 C15 122.7(4) . . ?
C17 C16 C15 116.2(5) . . ?
C16 C17 C39 121.6(4) . . ?
C16 C17 C18 131.2(4) . . ?
C39 C17 C18 107.1(4) . . ?
C19 C18 C17 104.8(4) . . ?
C19 C18 C50 98.8(4) . . ?
C17 C18 C50 99.1(4) . . ?
C20 C19 C37 120.9(4) . . ?
C20 C19 C18 132.7(4) . . ?
C37 C19 C18 106.3(4) . . ?
C19 C20 C21 119.8(4) . . ?
C22 C21 C35 120.0(4) . . ?
C22 C21 C20 120.6(4) . . ?
C35 C21 C20 119.3(4) . . ?
C23 C22 C21 119.5(4) . . ?
C22 C23 C33 120.4(4) . . ?
C22 C23 C24 131.2(4) . . ?
C33 C23 C24 108.2(4) . . ?
C25 C24 C49 119.3(5) . . ?
C25 C24 C23 135.1(5) . . ?
C49 C24 C23 105.5(4) . . ?
C24 C25 C26 118.7(5) . . ?
C27 C26 C25 121.7(6) . . ?
C26 C27 C28 121.2(5) . . ?
C29 C28 C49 116.2(6) . . ?
C29 C28 C27 128.7(5) . . ?
C49 C28 C27 115.1(5) . . ?
C30 C29 C28 120.8(5) . . ?
C29 C30 C31 123.0(6) . . ?
C32 C31 C30 116.6(6) . . ?
C31 C32 C49 120.0(5) . . ?
C31 C32 C33 133.8(5) . . ?
C49 C32 C33 106.2(4) . . ?
C34 C33 C23 120.7(4) . . ?
C34 C33 C32 131.8(5) . . ?
C23 C33 C32 107.3(4) . . ?
C33 C34 C35 119.7(4) . . ?
C21 C35 C34 119.6(4) . . ?
C21 C35 C36 119.3(4) . . ?
C34 C35 C36 121.1(4) . . ?
C37 C36 C35 119.8(4) . . ?
C36 C37 C19 121.0(4) . . ?
C36 C37 C38 132.8(5) . . ?
C19 C37 C38 106.2(4) . . ?
C37 C38 C39 104.9(4) . . ?
C37 C38 C50 99.0(4) . . ?
C39 C38 C50 99.6(4) . . ?
C40 C39 C17 121.6(4) . . ?
C40 C39 C38 131.9(5) . . ?
C17 C39 C38 106.3(4) . . ?
O2 C40 C39 120.2(4) . . ?
O2 C40 C41 122.9(5) . . ?
C39 C40 C41 116.7(5) . . ?
C15 C41 C40 121.8(5) . . ?
C15 C41 C42 106.9(4) . . ?
C40 C41 C42 131.3(5) . . ?
C43 C42 C41 104.7(4) . . ?
C43 C42 C51 99.8(4) . . ?
C41 C42 C51 99.1(4) . . ?
C44 C43 C13 120.8(4) . . ?
C44 C43 C42 133.4(5) . . ?
C13 C43 C42 105.7(4) . . ?
C43 C44 C45 120.3(4) . . ?
C46 C45 C44 122.4(4) . . ?
C46 C45 C11 118.4(4) . . ?
C44 C45 C11 119.1(4) . . ?
C47 C46 C45 120.9(4) . . ?
C46 C47 C9 119.5(4) . . ?
C46 C47 C48 132.2(4) . . ?
C9 C47 C48 108.3(4) . . ?
C1 C48 C52 118.7(5) . . ?
C1 C48 C47 135.6(5) . . ?
C52 C48 C47 105.6(4) . . ?
C32 C49 C24 112.7(4) . . ?
C32 C49 C28 123.3(5) . . ?
C24 C49 C28 124.0(5) . . ?
C38 C50 C18 94.4(4) . . ?
C42 C51 C14 94.9(4) . . ?
C4 C52 C8 123.7(4) . . ?
C4 C52 C48 123.7(4) . . ?
C8 C52 C48 112.6(4) . . ?
N1 C71 C73 179.1(12) . . ?
N2 C72 C74 178.6(8) . . ?
C75 C73 C74 120.7(5) 5_575 . ?
C75 C73 C71 120.7(7) 5_575 . ?
C74 C73 C71 118.6(7) . . ?
C75 C74 C73 119.8(5) . . ?
C75 C74 C72 119.3(7) . . ?
C73 C74 C72 120.9(7) . . ?
C73 C75 C74 119.5(5) 5_575 . ?
Cl6 C60 Cl5 115.2(6) . . ?
Cl6 C60 Cl4 106.5(6) . . ?
Cl5 C60 Cl4 108.7(5) . . ?
Cl2 C61 Cl1 116.7(5) . . ?
Cl2 C61 Cl3 112.1(4) . . ?
Cl1 C61 Cl3 112.3(4) . . ?
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
Cl1 C61 1.691(7) . ?
Cl2 C61 1.651(8) . ?
Cl3 C61 1.719(8) . ?
Cl4 C60 1.778(13) . ?
Cl5 C60 1.702(10) . ?
Cl6 C60 1.673(8) . ?
N1 C71 1.128(9) . ?
N2 C72 1.127(9) . ?
O1 C16 1.376(6) . ?
O1 C53 1.391(6) . ?
O2 C54 1.358(8) . ?
O2 C40 1.371(6) . ?
C1 C48 1.370(6) . ?
C1 C2 1.405(7) . ?
C2 C3 1.363(8) . ?
C3 C4 1.415(7) . ?
C4 C52 1.401(6) . ?
C4 C5 1.421(7) . ?
C5 C6 1.374(7) . ?
C6 C7 1.403(7) . ?
C7 C8 1.369(6) . ?
C8 C52 1.405(6) . ?
C8 C9 1.478(6) . ?
C9 C10 1.359(6) . ?
C9 C47 1.433(6) . ?
C10 C11 1.404(6) . ?
C11 C45 1.432(6) . ?
C11 C12 1.442(6) . ?
C12 C13 1.349(6) . ?
C13 C43 1.433(7) . ?
C13 C14 1.524(7) . ?
C14 C15 1.536(7) . ?
C14 C51 1.554(7) . ?
C15 C41 1.384(7) . ?
C15 C16 1.394(7) . ?
C16 C17 1.393(7) . ?
C17 C39 1.400(7) . ?
C17 C18 1.524(6) . ?
C18 C19 1.519(6) . ?
C18 C50 1.556(7) . ?
C19 C20 1.353(6) . ?
C19 C37 1.425(7) . ?
C20 C21 1.427(6) . ?
C21 C22 1.412(6) . ?
C21 C35 1.420(6) . ?
C22 C23 1.382(6) . ?
C23 C33 1.431(7) . ?
C23 C24 1.481(6) . ?
C24 C25 1.354(7) . ?
C24 C49 1.403(7) . ?
C25 C26 1.418(7) . ?
C26 C27 1.376(8) . ?
C27 C28 1.410(8) . ?
C28 C29 1.404(8) . ?
C28 C49 1.408(7) . ?
C29 C30 1.356(9) . ?
C30 C31 1.444(8) . ?
C31 C32 1.374(7) . ?
C32 C49 1.403(7) . ?
C32 C33 1.478(6) . ?
C33 C34 1.368(7) . ?
C34 C35 1.420(6) . ?
C35 C36 1.427(7) . ?
C36 C37 1.351(7) . ?
C37 C38 1.523(6) . ?
C38 C39 1.527(7) . ?
C38 C50 1.546(7) . ?
C39 C40 1.383(7) . ?
C40 C41 1.392(7) . ?
C41 C42 1.531(7) . ?
C42 C43 1.526(7) . ?
C42 C51 1.532(8) . ?
C43 C44 1.349(7) . ?
C44 C45 1.422(6) . ?
C45 C46 1.413(6) . ?
C46 C47 1.370(6) . ?
C47 C48 1.470(6) . ?
C48 C52 1.411(6) . ?
C71 C73 1.441(9) . ?
C72 C74 1.450(10) . ?
C73 C75 1.367(8) 5_575 ?
C73 C74 1.376(8) . ?
C74 C75 1.369(8) . ?
C75 C73 1.367(8) 5_575 ?
