#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:30:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179848 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/44/7014418.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_7014418
loop_
_publ_author_name
'Ovchinnikova, Natalia S.'
'Goryunkov, Alexey A.'
'Khavrel, Pavel A.'
'Belov, Nikita M.'
'Apenova, Marina G.'
'Ioffe, Ilya N.'
'Yurovskaya, Marina A.'
'Troyanov, Sergey I.'
'Sidorov, Lev N.'
'Kemnitz, Erhard'
_publ_section_title
;
 Unexpected fullerene dimerization via [5,6]-bond upon
 functionalization of C(s)-C70(CF3)8 by the Bingel reaction.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              959
_journal_page_last               965
_journal_paper_doi               10.1039/c0dt00777c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C176 H20 Cl2 F48 O8'
_chemical_formula_weight         3244.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 111.190(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.1950(10)
_cell_length_b                   22.181(3)
_cell_length_c                   18.826(2)
_cell_measurement_reflns_used    34000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      5
_cell_volume                     5526.8(11)
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.812
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  Cu(113)
_diffrn_radiation_source         'BL 14.2, PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90500
_diffrn_reflns_av_R_equivalents  0.1203
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            75904
_diffrn_reflns_theta_full        32.60
_diffrn_reflns_theta_max         36.96
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3212
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1065
_refine_ls_number_reflns         11024
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2088
_refine_ls_wR_factor_ref         0.2289
_reflns_number_gt                6633
_reflns_number_total             11024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00777C.TXT
_cod_data_source_block           p4p2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        5526.8(10)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7014418
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
F1 F 1.2682(2) 0.50691(13) -0.07462(16) 0.0502(7) Uani 1 1 d . . .
F2 F 1.3093(2) 0.59959(13) -0.08241(17) 0.0523(8) Uani 1 1 d . . .
F3 F 1.4177(2) 0.53743(16) -0.01032(19) 0.0584(8) Uani 1 1 d . . .
F4 F 1.4265(3) 0.68204(14) -0.00816(19) 0.0576(8) Uani 1 1 d . . .
F5 F 1.3194(3) 0.75363(19) -0.0411(3) 0.0880(13) Uani 1 1 d . . .
F6 F 1.4545(3) 0.76163(18) 0.0574(3) 0.0871(13) Uani 1 1 d . . .
F7 F 1.5316(3) 0.8016(2) 0.1975(3) 0.1032(16) Uani 1 1 d . . .
F8 F 1.5605(3) 0.79783(18) 0.3147(3) 0.0944(15) Uani 1 1 d . . .
F9 F 1.6184(3) 0.73100(16) 0.2641(3) 0.0831(12) Uani 1 1 d . . .
F10 F 1.6676(3) 0.5961(2) 0.3656(2) 0.0905(14) Uani 1 1 d . . .
F11 F 1.6269(3) 0.6091(2) 0.4608(2) 0.0824(12) Uani 1 1 d . . .
F12 F 1.6359(3) 0.68406(16) 0.3973(3) 0.0847(13) Uani 1 1 d . . .
F13 F 1.3943(3) 0.53600(14) 0.53966(17) 0.0685(10) Uani 1 1 d . . .
F14 F 1.3732(3) 0.63066(14) 0.54892(16) 0.0620(9) Uani 1 1 d . . .
F15 F 1.5076(3) 0.59818(17) 0.53579(18) 0.0688(10) Uani 1 1 d . . .
F16 F 1.1749(3) 0.64933(14) 0.51749(18) 0.0664(10) Uani 1 1 d . . .
F17 F 1.0947(3) 0.72927(16) 0.46676(18) 0.0662(10) Uani 1 1 d . . .
F18 F 1.2558(3) 0.73053(13) 0.51659(17) 0.0538(8) Uani 1 1 d . . .
F19 F 0.8636(3) 0.57976(14) 0.32316(19) 0.0571(8) Uani 1 1 d . . .
F20 F 0.8219(2) 0.66943(15) 0.27825(19) 0.0580(8) Uani 1 1 d . . .
F21 F 0.9372(3) 0.65645(15) 0.38889(17) 0.0594(9) Uani 1 1 d . . .
F22 F 0.9353(3) 0.43820(15) 0.28942(19) 0.0634(9) Uani 1 1 d . . .
F23 F 0.8754(2) 0.42860(12) 0.16858(18) 0.0510(8) Uani 1 1 d . . .
F24 F 0.8209(2) 0.49962(13) 0.22161(17) 0.0508(8) Uani 1 1 d . . .
O1 O 1.2763(3) 0.35321(15) 0.0650(2) 0.0475(9) Uani 1 1 d . . .
O2 O 1.3809(3) 0.39421(15) 0.0133(2) 0.0471(9) Uani 1 1 d . . .
O3 O 1.5748(3) 0.45675(18) 0.1837(3) 0.0642(11) Uani 1 1 d . . .
O4 O 1.5337(3) 0.35897(16) 0.1818(2) 0.0530(9) Uani 1 1 d . . .
C1 C 1.2864(4) 0.56845(19) 0.0320(3) 0.0342(10) Uani 1 1 d . . .
C2 C 1.1968(4) 0.61118(19) 0.0119(2) 0.0337(10) Uani 1 1 d . . .
C3 C 1.2187(4) 0.6724(2) 0.0228(3) 0.0365(10) Uani 1 1 d . . .
C4 C 1.3258(4) 0.6994(2) 0.0684(3) 0.0402(11) Uani 1 1 d . . .
C5 C 1.3883(4) 0.6528(2) 0.1251(3) 0.0361(10) Uani 1 1 d . . .
C6 C 1.3737(4) 0.5930(2) 0.1017(3) 0.0353(10) Uani 1 1 d . . .
C7 C 1.4159(4) 0.54625(19) 0.1524(3) 0.0340(10) Uani 1 1 d . . .
C8 C 1.3592(4) 0.48993(19) 0.1252(3) 0.0351(10) Uani 1 1 d . . .
C9 C 1.2658(4) 0.50899(18) 0.0639(3) 0.0311(10) Uani 1 1 d . . .
C10 C 1.1725(4) 0.48948(18) 0.0574(2) 0.0316(10) Uani 1 1 d . . .
C11 C 1.0768(3) 0.52367(18) 0.0134(2) 0.0302(9) Uani 1 1 d . . .
C12 C 1.0989(3) 0.58997(19) 0.0052(2) 0.0313(10) Uani 1 1 d . . .
C13 C 1.0276(4) 0.63058(19) 0.0100(2) 0.0332(10) Uani 1 1 d . . .
C14 C 1.0477(4) 0.69329(19) 0.0166(3) 0.0361(11) Uani 1 1 d . . .
C15 C 1.1450(4) 0.7140(2) 0.0252(3) 0.0401(11) Uani 1 1 d . . .
C16 C 1.1912(4) 0.76239(19) 0.0771(3) 0.0398(12) Uani 1 1 d . . .
C17 C 1.2965(4) 0.7510(2) 0.1101(3) 0.0415(12) Uani 1 1 d . . .
C18 C 1.3484(4) 0.76361(19) 0.1854(3) 0.0428(12) Uani 1 1 d . . .
C19 C 1.4404(4) 0.7275(2) 0.2374(3) 0.0434(12) Uani 1 1 d . . .
C20 C 1.4432(4) 0.6659(2) 0.2032(3) 0.0391(11) Uani 1 1 d . . .
C21 C 1.4786(4) 0.6185(2) 0.2540(3) 0.0372(11) Uani 1 1 d . . .
C22 C 1.4664(4) 0.5584(2) 0.2285(3) 0.0350(10) Uani 1 1 d . . .
C23 C 1.4578(4) 0.51887(19) 0.2875(3) 0.0360(10) Uani 1 1 d . . .
C24 C 1.3972(4) 0.46746(19) 0.2685(3) 0.0349(10) Uani 1 1 d . . .
C25 C 1.3463(4) 0.44675(18) 0.1873(3) 0.0354(11) Uani 1 1 d . . .
C26 C 1.2410(3) 0.43378(17) 0.1795(2) 0.0301(10) Uani 1 1 d . . .
C27 C 1.1592(4) 0.45288(17) 0.1165(3) 0.0313(10) Uani 1 1 d . . .
C28 C 1.0647(3) 0.46886(17) 0.1240(2) 0.0304(10) Uani 1 1 d . . .
C29 C 1.0027(4) 0.50871(18) 0.0607(3) 0.0338(10) Uani 1 1 d . . .
C30 C 0.9622(3) 0.56313(18) 0.0907(2) 0.0292(9) Uani 1 1 d . . .
C31 C 0.9603(3) 0.61762(19) 0.0532(2) 0.0323(10) Uani 1 1 d . . .
C32 C 0.9423(4) 0.67273(19) 0.0832(3) 0.0337(10) Uani 1 1 d . . .
C33 C 0.9950(4) 0.7208(2) 0.0605(3) 0.0385(11) Uani 1 1 d . . .
C34 C 1.0388(4) 0.76775(19) 0.1106(3) 0.0399(11) Uani 1 1 d . . .
C35 C 1.1397(4) 0.78904(19) 0.1192(3) 0.0429(12) Uani 1 1 d . . .
C36 C 1.1930(4) 0.80208(19) 0.1974(3) 0.0442(13) Uani 1 1 d . . .
C37 C 1.2955(4) 0.78737(19) 0.2305(3) 0.0435(12) Uani 1 1 d . . .
C38 C 1.3342(4) 0.75989(19) 0.3043(3) 0.0401(11) Uani 1 1 d . . .
C39 C 1.4132(4) 0.7195(2) 0.3094(3) 0.0412(12) Uani 1 1 d . . .
C40 C 1.4283(4) 0.6676(2) 0.3539(3) 0.0388(11) Uani 1 1 d . . .
C41 C 1.4959(4) 0.6194(2) 0.3400(3) 0.0408(11) Uani 1 1 d . . .
C42 C 1.4603(4) 0.5560(2) 0.3495(3) 0.0362(10) Uani 1 1 d . . .
C43 C 1.3986(4) 0.54437(19) 0.3883(3) 0.0388(11) Uani 1 1 d . . .
C44 C 1.3294(4) 0.49540(19) 0.3656(3) 0.0367(11) Uani 1 1 d . . .
C45 C 1.3292(4) 0.45726(18) 0.3069(3) 0.0361(11) Uani 1 1 d . . .
C46 C 1.2347(4) 0.43661(19) 0.2517(3) 0.0357(11) Uani 1 1 d . . .
C47 C 1.1437(4) 0.45427(18) 0.2592(3) 0.0361(11) Uani 1 1 d . . .
C48 C 1.0594(4) 0.46911(18) 0.1947(3) 0.0345(10) Uani 1 1 d . . .
C49 C 0.9866(4) 0.51032(19) 0.2178(3) 0.0344(10) Uani 1 1 d . . .
C50 C 0.9539(3) 0.56401(19) 0.1638(3) 0.0319(10) Uani 1 1 d . . .
C51 C 0.9416(4) 0.6190(2) 0.1958(3) 0.0353(10) Uani 1 1 d . . .
C52 C 0.9360(4) 0.6733(2) 0.1550(3) 0.0362(11) Uani 1 1 d . . .
C53 C 0.9807(4) 0.7224(2) 0.2072(3) 0.0403(11) Uani 1 1 d . . .
C54 C 1.0320(4) 0.76893(19) 0.1855(3) 0.0396(11) Uani 1 1 d . . .
C55 C 1.1263(4) 0.78963(18) 0.2384(3) 0.0399(12) Uani 1 1 d . . .
C56 C 1.1643(4) 0.76333(19) 0.3101(3) 0.0422(12) Uani 1 1 d . . .
C57 C 1.2714(4) 0.74807(19) 0.3438(3) 0.0392(12) Uani 1 1 d . . .
C58 C 1.2842(4) 0.6951(2) 0.3887(3) 0.0396(11) Uani 1 1 d . . .
C59 C 1.3622(4) 0.6555(2) 0.3942(3) 0.0396(11) Uani 1 1 d . . .
C60 C 1.3555(4) 0.5930(2) 0.4265(3) 0.0398(11) Uani 1 1 d . . .
C61 C 1.2436(4) 0.5735(2) 0.4003(2) 0.0371(11) Uani 1 1 d . . .
C62 C 1.2353(4) 0.5138(2) 0.3719(3) 0.0378(11) Uani 1 1 d . . .
C63 C 1.1455(4) 0.49426(19) 0.3215(3) 0.0353(11) Uani 1 1 d . . .
C64 C 1.0602(4) 0.5325(2) 0.2968(3) 0.0351(10) Uani 1 1 d . . .
C65 C 1.0670(4) 0.5907(2) 0.3251(3) 0.0373(11) Uani 1 1 d . . .
C66 C 0.9808(4) 0.6335(2) 0.2824(3) 0.0384(11) Uani 1 1 d . . .
C67 C 1.0200(4) 0.6979(2) 0.2824(3) 0.0382(11) Uani 1 1 d . . .
C68 C 1.1096(4) 0.7181(2) 0.3328(3) 0.0399(11) Uani 1 1 d . . .
C69 C 1.1826(4) 0.6786(2) 0.3970(3) 0.0398(11) Uani 1 1 d . . .
C70 C 1.1611(4) 0.6118(2) 0.3783(3) 0.0372(11) Uani 1 1 d . . .
C71 C 1.3216(4) 0.5538(2) -0.0353(3) 0.0418(12) Uani 1 1 d . . .
C72 C 1.3812(4) 0.7241(2) 0.0173(3) 0.0494(13) Uani 1 1 d . . .
C73 C 1.5401(5) 0.7647(2) 0.2532(4) 0.0544(15) Uani 1 1 d . . .
C74 C 1.6087(4) 0.6277(3) 0.3905(3) 0.0512(13) Uani 1 1 d . . .
C75 C 1.4085(5) 0.5897(2) 0.5143(3) 0.0487(14) Uani 1 1 d . . .
C76 C 1.1773(5) 0.6972(2) 0.4756(3) 0.0499(14) Uani 1 1 d . . .
C77 C 0.8994(4) 0.6340(2) 0.3190(3) 0.0468(13) Uani 1 1 d . . .
C78 C 0.9024(4) 0.4691(2) 0.2244(3) 0.0431(12) Uani 1 1 d . . .
C79 C 1.4011(4) 0.4265(2) 0.1344(3) 0.0401(11) Uani 1 1 d . . .
C80 C 1.3451(4) 0.3855(2) 0.0679(3) 0.0387(11) Uani 1 1 d . . .
C81 C 1.3283(5) 0.3647(3) -0.0589(3) 0.0586(15) Uani 1 1 d . . .
H81A H 1.2549 0.3727 -0.0749 0.070 Uiso 1 1 calc R . .
H81B H 1.3387 0.3206 -0.0528 0.070 Uiso 1 1 calc R . .
C82 C 1.3650(5) 0.3865(3) -0.1178(3) 0.0583(15) Uani 1 1 d . . .
H82A H 1.3545 0.4301 -0.1239 0.087 Uiso 1 1 calc R . .
H82B H 1.3279 0.3664 -0.1662 0.087 Uiso 1 1 calc R . .
H82C H 1.4372 0.3776 -0.1026 0.087 Uiso 1 1 calc R . .
C83 C 1.5144(4) 0.4171(2) 0.1696(3) 0.0439(12) Uani 1 1 d . . .
C84 C 1.6407(5) 0.3419(3) 0.2146(4) 0.0650(17) Uani 1 1 d . . .
H84A H 1.6473 0.2985 0.2049 0.078 Uiso 1 1 calc R . .
H84B H 1.6789 0.3650 0.1889 0.078 Uiso 1 1 calc R . .
C85 C 1.6847(6) 0.3530(4) 0.2964(5) 0.092(2) Uani 1 1 d . . .
H85A H 1.6876 0.3966 0.3059 0.138 Uiso 1 1 calc R . .
H85B H 1.7531 0.3362 0.3167 0.138 Uiso 1 1 calc R . .
H85C H 1.6429 0.3339 0.3215 0.138 Uiso 1 1 calc R . .
C86 C 1.0912(11) 0.5096(10) 0.5275(9) 0.174(6) Uani 1 1 d DU . .
C87 C 0.9335(16) 0.5403(7) 0.5120(10) 0.182(6) Uani 1 1 d DU . .
C88 C 1.038(2) 0.5553(8) 0.5473(11) 0.205(8) Uani 1 1 d DU . .
Cl1 Cl 0.8828(7) 0.5978(3) 0.5403(3) 0.164(3) Uani 0.50 1 d PD . .
Cl2 Cl 1.2068(8) 0.5146(4) 0.5680(5) 0.190(3) Uani 0.50 1 d PD . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C80 O2 C81 116.9(4) . . ?
C83 O4 C84 116.3(5) . . ?
C9 C1 C2 112.0(4) . . ?
C9 C1 C6 100.4(4) . . ?
C2 C1 C6 109.5(3) . . ?
C9 C1 C71 107.7(3) . . ?
C2 C1 C71 114.5(4) . . ?
C6 C1 C71 111.8(4) . . ?
C3 C2 C12 119.5(4) . . ?
C3 C2 C1 116.7(4) . . ?
C12 C2 C1 121.1(4) . . ?
C2 C3 C15 121.1(4) . . ?
C2 C3 C4 125.0(4) . . ?
C15 C3 C4 108.3(4) . . ?
C5 C4 C17 110.4(4) . . ?
C5 C4 C72 112.3(4) . . ?
C17 C4 C72 110.3(4) . . ?
C5 C4 C3 109.1(4) . . ?
C17 C4 C3 100.2(4) . . ?
C72 C4 C3 113.8(4) . . ?
C6 C5 C20 119.1(4) . . ?
C6 C5 C4 116.4(4) . . ?
C20 C5 C4 123.3(4) . . ?
C7 C6 C5 121.1(4) . . ?
C7 C6 C1 109.6(4) . . ?
C5 C6 C1 126.1(4) . . ?
C22 C7 C6 120.1(4) . . ?
C22 C7 C8 122.7(4) . . ?
C6 C7 C8 110.4(4) . . ?
C9 C8 C7 104.7(4) . . ?
C9 C8 C79 124.3(4) . . ?
C7 C8 C79 127.3(4) . . ?
C9 C8 C25 116.4(4) . . ?
C7 C8 C25 117.0(4) . . ?
C79 C8 C25 59.7(3) . . ?
C10 C9 C8 123.5(4) . . ?
C10 C9 C1 124.3(4) . . ?
C8 C9 C1 108.1(4) . . ?
C9 C10 C27 120.4(4) . . ?
C9 C10 C11 122.9(4) . . ?
C27 C10 C11 111.2(4) . . ?
C10 C11 C12 111.2(4) . . ?
C10 C11 C29 117.4(3) . 3_765 ?
C12 C11 C29 116.7(4) . 3_765 ?
C10 C11 C29 103.1(3) . . ?
C12 C11 C29 116.5(3) . . ?
C29 C11 C29 89.6(3) 3_765 . ?
C13 C12 C2 119.4(4) . . ?
C13 C12 C11 116.1(4) . . ?
C2 C12 C11 122.6(4) . . ?
C12 C13 C14 121.1(4) . . ?
C12 C13 C31 122.7(4) . . ?
C14 C13 C31 106.9(4) . . ?
C15 C14 C13 119.3(4) . . ?
C15 C14 C33 119.2(4) . . ?
C13 C14 C33 109.7(4) . . ?
C3 C15 C14 119.4(4) . . ?
C3 C15 C16 110.5(5) . . ?
C14 C15 C16 120.6(4) . . ?
C35 C16 C17 120.9(5) . . ?
C35 C16 C15 120.0(5) . . ?
C17 C16 C15 108.3(4) . . ?
C18 C17 C16 120.3(5) . . ?
C18 C17 C4 122.7(5) . . ?
C16 C17 C4 110.3(4) . . ?
C17 C18 C37 119.4(5) . . ?
C17 C18 C19 124.5(4) . . ?
C37 C18 C19 108.8(5) . . ?
C20 C19 C18 110.2(4) . . ?
C20 C19 C39 108.7(4) . . ?
C18 C19 C39 101.1(4) . . ?
C20 C19 C73 113.1(4) . . ?
C18 C19 C73 110.2(4) . . ?
C39 C19 C73 112.8(4) . . ?
C21 C20 C5 119.0(4) . . ?
C21 C20 C19 116.6(4) . . ?
C5 C20 C19 122.3(4) . . ?
C20 C21 C22 120.9(4) . . ?
C20 C21 C41 126.4(4) . . ?
C22 C21 C41 108.8(4) . . ?
C7 C22 C21 119.6(4) . . ?
C7 C22 C23 121.4(4) . . ?
C21 C22 C23 110.2(4) . . ?
C24 C23 C42 121.0(4) . . ?
C24 C23 C22 120.8(4) . . ?
C42 C23 C22 107.1(4) . . ?
C23 C24 C45 118.0(4) . . ?
C23 C24 C25 122.3(4) . . ?
C45 C24 C25 107.7(4) . . ?
C26 C25 C24 104.9(4) . . ?
C26 C25 C79 127.6(4) . . ?
C24 C25 C79 125.3(4) . . ?
C26 C25 C8 115.5(4) . . ?
C24 C25 C8 115.2(4) . . ?
C79 C25 C8 58.2(3) . . ?
C27 C26 C46 119.3(4) . . ?
C27 C26 C25 121.8(4) . . ?
C46 C26 C25 108.2(4) . . ?
C26 C27 C28 120.6(4) . . ?
C26 C27 C10 121.8(4) . . ?
C28 C27 C10 108.8(4) . . ?
C48 C28 C27 118.6(4) . . ?
C48 C28 C29 123.7(4) . . ?
C27 C28 C29 111.6(4) . . ?
C28 C29 C30 111.4(3) . . ?
C28 C29 C11 117.0(3) . 3_765 ?
C30 C29 C11 115.6(4) . 3_765 ?
C28 C29 C11 104.2(4) . . ?
C30 C29 C11 116.2(3) . . ?
C11 C29 C11 90.4(3) 3_765 . ?
C31 C30 C50 119.0(4) . . ?
C31 C30 C29 115.9(4) . . ?
C50 C30 C29 122.8(4) . . ?
C30 C31 C32 121.5(4) . . ?
C30 C31 C13 123.0(4) . . ?
C32 C31 C13 107.3(4) . . ?
C52 C32 C31 119.0(4) . . ?
C52 C32 C33 120.1(4) . . ?
C31 C32 C33 109.4(4) . . ?
C34 C33 C14 120.6(5) . . ?
C34 C33 C32 120.1(4) . . ?
C14 C33 C32 106.8(4) . . ?
C33 C34 C54 120.1(4) . . ?
C33 C34 C35 119.9(4) . . ?
C54 C34 C35 107.1(4) . . ?
C16 C35 C36 119.0(5) . . ?
C16 C35 C34 119.8(4) . . ?
C36 C35 C34 108.3(5) . . ?
C37 C36 C35 119.5(5) . . ?
C37 C36 C55 119.6(5) . . ?
C35 C36 C55 107.9(5) . . ?
C36 C37 C18 120.6(5) . . ?
C36 C37 C38 120.2(5) . . ?
C18 C37 C38 108.8(5) . . ?
C57 C38 C39 119.7(4) . . ?
C57 C38 C37 120.6(5) . . ?
C39 C38 C37 110.7(4) . . ?
C40 C39 C38 120.8(5) . . ?
C40 C39 C19 126.0(4) . . ?
C38 C39 C19 108.1(4) . . ?
C39 C40 C59 119.1(4) . . ?
C39 C40 C41 116.6(4) . . ?
C59 C40 C41 122.3(4) . . ?
C40 C41 C42 111.8(4) . . ?
C40 C41 C21 108.5(4) . . ?
C42 C41 C21 100.3(4) . . ?
C40 C41 C74 112.7(4) . . ?
C42 C41 C74 110.4(4) . . ?
C21 C41 C74 112.5(4) . . ?
C43 C42 C23 120.4(4) . . ?
C43 C42 C41 123.0(4) . . ?
C23 C42 C41 110.4(4) . . ?
C42 C43 C44 119.6(4) . . ?
C42 C43 C60 124.2(4) . . ?
C44 C43 C60 109.2(4) . . ?
C45 C44 C43 120.5(4) . . ?
C45 C44 C62 120.1(4) . . ?
C43 C44 C62 108.5(4) . . ?
C44 C45 C24 120.1(4) . . ?
C44 C45 C46 120.0(4) . . ?
C24 C45 C46 108.1(4) . . ?
C26 C46 C47 119.6(4) . . ?
C26 C46 C45 110.2(4) . . ?
C47 C46 C45 119.3(4) . . ?
C48 C47 C46 120.5(4) . . ?
C48 C47 C63 108.3(4) . . ?
C46 C47 C63 119.9(4) . . ?
C28 C48 C47 121.0(4) . . ?
C28 C48 C49 123.6(4) . . ?
C47 C48 C49 110.0(4) . . ?
C50 C49 C78 117.2(4) . . ?
C50 C49 C48 110.3(3) . . ?
C78 C49 C48 106.7(3) . . ?
C50 C49 C64 109.1(3) . . ?
C78 C49 C64 112.4(4) . . ?
C48 C49 C64 99.7(4) . . ?
C51 C50 C30 119.7(4) . . ?
C51 C50 C49 116.7(4) . . ?
C30 C50 C49 121.4(4) . . ?
C50 C51 C52 120.0(4) . . ?
C50 C51 C66 125.4(4) . . ?
C52 C51 C66 108.7(4) . . ?
C32 C52 C51 120.6(4) . . ?
C32 C52 C53 120.1(4) . . ?
C51 C52 C53 110.3(4) . . ?
C54 C53 C67 120.6(5) . . ?
C54 C53 C52 120.0(4) . . ?
C67 C53 C52 107.7(4) . . ?
C53 C54 C55 119.2(5) . . ?
C53 C54 C34 119.5(4) . . ?
C55 C54 C34 108.1(4) . . ?
C56 C55 C54 118.8(4) . . ?
C56 C55 C36 119.9(5) . . ?
C54 C55 C36 108.6(4) . . ?
C55 C56 C68 121.7(5) . . ?
C55 C56 C57 119.9(5) . . ?
C68 C56 C57 107.5(4) . . ?
C38 C57 C58 120.7(4) . . ?
C38 C57 C56 119.7(5) . . ?
C58 C57 C56 109.9(4) . . ?
C59 C58 C57 119.8(5) . . ?
C59 C58 C69 126.1(4) . . ?
C57 C58 C69 109.3(4) . . ?
C58 C59 C40 119.9(4) . . ?
C58 C59 C60 116.2(4) . . ?
C40 C59 C60 121.9(4) . . ?
C59 C60 C43 110.9(4) . . ?
C59 C60 C61 109.4(4) . . ?
C43 C60 C61 101.0(4) . . ?
C59 C60 C75 113.0(4) . . ?
C43 C60 C75 110.0(4) . . ?
C61 C60 C75 111.9(4) . . ?
C70 C61 C62 121.0(5) . . ?
C70 C61 C60 125.7(4) . . ?
C62 C61 C60 108.6(4) . . ?
C63 C62 C61 119.5(4) . . ?
C63 C62 C44 121.0(4) . . ?
C61 C62 C44 110.0(4) . . ?
C62 C63 C64 121.0(4) . . ?
C62 C63 C47 119.7(4) . . ?
C64 C63 C47 109.6(4) . . ?
C65 C64 C63 120.0(4) . . ?
C65 C64 C49 126.2(4) . . ?
C63 C64 C49 108.9(4) . . ?
C64 C65 C70 119.5(4) . . ?
C64 C65 C66 116.5(4) . . ?
C70 C65 C66 122.2(4) . . ?
C65 C66 C67 111.0(4) . . ?
C65 C66 C77 110.9(4) . . ?
C67 C66 C77 108.9(4) . . ?
C65 C66 C51 109.7(3) . . ?
C67 C66 C51 100.7(4) . . ?
C77 C66 C51 115.3(4) . . ?
C68 C67 C53 119.9(5) . . ?
C68 C67 C66 123.7(4) . . ?
C53 C67 C66 110.1(4) . . ?
C67 C68 C56 119.7(5) . . ?
C67 C68 C69 123.5(4) . . ?
C56 C68 C69 110.4(5) . . ?
C70 C69 C68 110.4(4) . . ?
C70 C69 C58 108.7(4) . . ?
C68 C69 C58 99.9(4) . . ?
C70 C69 C76 113.5(4) . . ?
C68 C69 C76 110.0(4) . . ?
C58 C69 C76 113.5(4) . . ?
C61 C70 C65 118.9(4) . . ?
C61 C70 C69 116.8(4) . . ?
C65 C70 C69 122.5(4) . . ?
F2 C71 F3 108.7(4) . . ?
F2 C71 F1 108.4(4) . . ?
F3 C71 F1 106.8(4) . . ?
F2 C71 C1 112.5(4) . . ?
F3 C71 C1 111.2(4) . . ?
F1 C71 C1 109.1(4) . . ?
F5 C72 F4 108.4(5) . . ?
F5 C72 F6 108.2(5) . . ?
F4 C72 F6 105.3(5) . . ?
F5 C72 C4 111.4(5) . . ?
F4 C72 C4 113.6(4) . . ?
F6 C72 C4 109.7(4) . . ?
F9 C73 F7 108.4(5) . . ?
F9 C73 F8 106.3(5) . . ?
F7 C73 F8 106.5(5) . . ?
F9 C73 C19 113.0(4) . . ?
F7 C73 C19 111.3(5) . . ?
F8 C73 C19 111.0(5) . . ?
F10 C74 F12 110.2(5) . . ?
F10 C74 F11 106.0(5) . . ?
F12 C74 F11 104.9(5) . . ?
F10 C74 C41 111.8(4) . . ?
F12 C74 C41 112.3(5) . . ?
F11 C74 C41 111.3(5) . . ?
F14 C75 F13 107.8(5) . . ?
F14 C75 F15 107.5(4) . . ?
F13 C75 F15 107.4(4) . . ?
F14 C75 C60 111.7(4) . . ?
F13 C75 C60 110.4(4) . . ?
F15 C75 C60 111.8(5) . . ?
F18 C76 F16 107.3(4) . . ?
F18 C76 F17 106.9(4) . . ?
F16 C76 F17 107.0(5) . . ?
F18 C76 C69 112.2(4) . . ?
F16 C76 C69 111.8(4) . . ?
F17 C76 C69 111.3(4) . . ?
F19 C77 F21 108.0(4) . . ?
F19 C77 F20 108.2(5) . . ?
F21 C77 F20 107.5(4) . . ?
F19 C77 C66 112.7(4) . . ?
F21 C77 C66 110.2(5) . . ?
F20 C77 C66 109.9(4) . . ?
F24 C78 F23 108.4(4) . . ?
F24 C78 F22 108.2(4) . . ?
F23 C78 F22 106.5(4) . . ?
F24 C78 C49 112.6(4) . . ?
F23 C78 C49 110.2(4) . . ?
F22 C78 C49 110.7(4) . . ?
C8 C79 C83 119.2(4) . . ?
C8 C79 C80 113.3(4) . . ?
C83 C79 C80 115.8(4) . . ?
C8 C79 C25 62.1(3) . . ?
C83 C79 C25 117.5(4) . . ?
C80 C79 C25 118.2(4) . . ?
O1 C80 O2 126.3(5) . . ?
O1 C80 C79 124.9(4) . . ?
O2 C80 C79 108.7(4) . . ?
O2 C81 C82 110.8(5) . . ?
O3 C83 O4 126.6(5) . . ?
O3 C83 C79 124.2(5) . . ?
O4 C83 C79 109.3(4) . . ?
C85 C84 O4 112.5(6) . . ?
C88 C86 C87 134.9(14) . 3_766 ?
C88 C86 Cl2 113.6(19) . . ?
C87 C86 Cl2 111(2) 3_766 . ?
C88 C87 C86 118.8(15) . 3_766 ?
C88 C87 Cl1 99.8(17) . . ?
C86 C87 Cl1 141(2) 3_766 . ?
C86 C88 C87 106.2(14) . . ?
C86 C88 Cl1 149.8(16) . . ?
C87 C88 Cl1 43.6(10) . . ?
C87 Cl1 C88 36.7(8) . . ?
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
F1 C71 1.341(6) . ?
F2 C71 1.318(6) . ?
F3 C71 1.322(6) . ?
F4 C72 1.318(6) . ?
F5 C72 1.307(7) . ?
F6 C72 1.333(7) . ?
F7 C73 1.303(7) . ?
F8 C73 1.313(7) . ?
F9 C73 1.293(7) . ?
F10 C74 1.301(7) . ?
F11 C74 1.318(7) . ?
F12 C74 1.302(6) . ?
F13 C75 1.325(6) . ?
F14 C75 1.319(6) . ?
F15 C75 1.329(7) . ?
F16 C76 1.329(6) . ?
F17 C76 1.330(6) . ?
F18 C76 1.328(7) . ?
F19 C77 1.320(6) . ?
F20 C77 1.344(6) . ?
F21 C77 1.326(6) . ?
F22 C78 1.331(6) . ?
F23 C78 1.330(6) . ?
F24 C78 1.324(6) . ?
O1 C80 1.195(6) . ?
O2 C80 1.316(6) . ?
O2 C81 1.449(7) . ?
O3 C83 1.189(6) . ?
O4 C83 1.321(6) . ?
O4 C84 1.467(7) . ?
C1 C9 1.521(6) . ?
C1 C2 1.521(7) . ?
C1 C6 1.542(7) . ?
C1 C71 1.555(6) . ?
C2 C3 1.391(6) . ?
C2 C12 1.429(7) . ?
C3 C15 1.409(7) . ?
C3 C4 1.571(7) . ?
C4 C5 1.520(7) . ?
C4 C17 1.528(7) . ?
C4 C72 1.546(7) . ?
C5 C6 1.389(6) . ?
C5 C20 1.423(7) . ?
C6 C7 1.390(7) . ?
C7 C22 1.378(7) . ?
C7 C8 1.474(6) . ?
C8 C9 1.471(7) . ?
C8 C79 1.513(6) . ?
C8 C25 1.573(6) . ?
C9 C10 1.355(6) . ?
C10 C27 1.444(6) . ?
C10 C11 1.515(6) . ?
C11 C12 1.523(6) . ?
C11 C29 1.611(6) 3_765 ?
C11 C29 1.638(6) . ?
C12 C13 1.383(6) . ?
C13 C14 1.416(6) . ?
C13 C31 1.488(6) . ?
C14 C15 1.409(7) . ?
C14 C33 1.436(7) . ?
C15 C16 1.439(7) . ?
C16 C35 1.390(7) . ?
C16 C17 1.419(8) . ?
C17 C18 1.369(7) . ?
C18 C37 1.423(7) . ?
C18 C19 1.543(8) . ?
C19 C20 1.517(6) . ?
C19 C39 1.549(7) . ?
C19 C73 1.571(7) . ?
C20 C21 1.388(7) . ?
C21 C22 1.406(6) . ?
C21 C41 1.547(7) . ?
C22 C23 1.454(7) . ?
C23 C24 1.395(7) . ?
C23 C42 1.419(6) . ?
C24 C45 1.417(7) . ?
C24 C25 1.506(6) . ?
C25 C26 1.477(7) . ?
C25 C79 1.536(7) . ?
C26 C27 1.392(6) . ?
C26 C46 1.395(6) . ?
C27 C28 1.443(6) . ?
C28 C48 1.360(6) . ?
C28 C29 1.489(6) . ?
C29 C30 1.531(6) . ?
C29 C11 1.611(6) 3_765 ?
C30 C31 1.395(6) . ?
C30 C50 1.424(6) . ?
C31 C32 1.409(6) . ?
C32 C52 1.387(6) . ?
C32 C33 1.453(7) . ?
C33 C34 1.392(7) . ?
C34 C54 1.449(7) . ?
C34 C35 1.459(7) . ?
C35 C36 1.422(7) . ?
C36 C37 1.398(8) . ?
C36 C55 1.448(7) . ?
C37 C38 1.432(7) . ?
C38 C57 1.377(7) . ?
C38 C39 1.412(7) . ?
C39 C40 1.392(7) . ?
C40 C59 1.430(7) . ?
C40 C41 1.522(7) . ?
C41 C42 1.526(7) . ?
C41 C74 1.550(8) . ?
C42 C43 1.353(7) . ?
C43 C44 1.422(7) . ?
C43 C60 1.540(6) . ?
C44 C45 1.390(6) . ?
C44 C62 1.444(7) . ?
C45 C46 1.443(7) . ?
C46 C47 1.404(7) . ?
C47 C48 1.401(7) . ?
C47 C63 1.463(6) . ?
C48 C49 1.554(6) . ?
C49 C50 1.524(6) . ?
C49 C78 1.546(7) . ?
C49 C64 1.556(7) . ?
C50 C51 1.398(6) . ?
C51 C52 1.416(6) . ?
C51 C66 1.555(7) . ?
C52 C53 1.449(7) . ?
C53 C54 1.407(7) . ?
C53 C67 1.428(7) . ?
C54 C55 1.425(7) . ?
C55 C56 1.387(7) . ?
C56 C68 1.425(7) . ?
C56 C57 1.459(7) . ?
C57 C58 1.419(7) . ?
C58 C59 1.388(7) . ?
C58 C69 1.550(7) . ?
C59 C60 1.529(7) . ?
C60 C61 1.545(7) . ?
C60 C75 1.551(7) . ?
C61 C70 1.385(7) . ?
C61 C62 1.415(6) . ?
C62 C63 1.356(7) . ?
C63 C64 1.412(7) . ?
C64 C65 1.388(6) . ?
C65 C70 1.428(7) . ?
C65 C66 1.527(7) . ?
C66 C67 1.533(6) . ?
C66 C77 1.544(7) . ?
C67 C68 1.360(7) . ?
C68 C69 1.547(7) . ?
C69 C70 1.528(6) . ?
C69 C76 1.565(7) . ?
C79 C83 1.516(8) . ?
C79 C80 1.519(7) . ?
C81 C82 1.467(8) . ?
C84 C85 1.459(10) . ?
C86 C88 1.396(16) . ?
C86 C87 1.31(2) 3_766 ?
C86 Cl2 1.544(13) . ?
C87 C88 1.424(16) . ?
C87 C86 1.31(2) 3_766 ?
C87 Cl1 1.644(14) . ?
C88 Cl1 2.35(3) . ?
