#------------------------------------------------------------------------------
#$Date: 2018-09-08 18:53:38 +0200 (Sat 08 de Sep de 2018) $
#$Revision: 210572 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/38/7103879.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_7103879
loop_
_publ_author_name
'Rispens, Minze T.'
'Meetsma, Auke'
'Rittberger, Roman'
'Brabec, Christoph J.'
'Sariciftci, N. Serdar'
'Hummelen, Jan C.'
_publ_section_title
;
 Influence of the solvent on the crystal structure of PCBM and the
 efficiency of MDMO-PPV:PCBM "plastic" solar cells
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   17
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2116
_journal_page_last               2118
_journal_paper_doi               10.1039/b305988j
_journal_year                    2003
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C72 H14 O2, C6 H4 Cl2'
_chemical_formula_sum            'C78 H18 Cl2 O2'
_chemical_formula_weight         1057.91
_chemical_name_common            'Phenyl-C61-Butyric acid Methyl ester (PCBM)'
_chemical_name_systematic
;
Methyl  5-(3'H-cyclopropa[1,9](C60-Ih)[5,6]fullerenyl)-5-phenylpentanoate.
;
_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   difmap
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   direct
_audit_creation_date             '2001-01-03  16:10:48'
_audit_creation_method           'PLATON <TABLE ACC> option'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 105.289(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7565(9)
_cell_length_b                   16.634(1)
_cell_length_c                   19.077(1)
_cell_measurement_reflns_used    3065
_cell_measurement_temperature    90
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      2.44
_cell_volume                     4210.8(4)
_computing_cell_refinement       'SAINT, Bruker Version 6.02A, 2000'
_computing_data_collection       'SMART, Bruker Version 5.168, 2000'
_computing_data_reduction        'XPREP, Bruker Version 5.1/NT, 2000'
_computing_molecular_graphics
;
PLUTO (Meetsma, 2000)
PLATON (Spek, 1994, 1996)
;
_computing_publication_material
;
PLATON (Spek, 1990)
SHELXL (Sheldrick, 1997)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR-97 (Altomare et al., 1997)
;
_diffrn_ambient_temperature      90(r12)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type
;
Bruker Smart Apex
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_detector
;
CCD area-detector
;
_diffrn_radiation_monochromator  'parallel mounted graphite'
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.1710
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25918
_diffrn_reflns_reduction_process
;
Intensity data were corrected for Lorentz and polarization
effects, decay and absorption and reduced to F~o~^2^
using SAINT (Bruker, 2000) and SABABS (Sheldrick, 2000)
;
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9280
_exptl_absorpt_correction_type   Semi-empirical
_exptl_absorpt_process_details   '(SADABS (Sheldrick, Bruker, 2000))'
_exptl_crystal_colour            '  red-brown'
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       '  platelet'
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.687
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         9661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.687
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0147P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                4425
_reflns_number_total             9661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305988j.txt
_cod_data_source_block           c78h18cl
_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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0147P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0147P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7103879
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O1 O Uani 0.30167(12) 0.25012(11) 0.16769(9) 1.000 0.0307(7)
O2 O Uani 0.46681(12) 0.27914(10) 0.19456(8) 1.000 0.0218(6)
C1 C Uani 0.21552(17) 0.18439(15) 0.39206(12) 1.000 0.0156(8)
C2 C Uani 0.16516(17) 0.12651(15) 0.32347(12) 1.000 0.0147(8)
C3 C Uani 0.08339(17) 0.07276(14) 0.33397(13) 1.000 0.0152(8)
C4 C Uani 0.05938(17) 0.06441(14) 0.39948(13) 1.000 0.0167(8)
C5 C Uani 0.10516(18) 0.11667(16) 0.46158(13) 1.000 0.0193(9)
C6 C Uani 0.17293(17) 0.17526(16) 0.45591(12) 1.000 0.0167(9)
C7 C Uani 0.16444(17) 0.25449(16) 0.48457(12) 1.000 0.0177(8)
C8 C Uani 0.18729(17) 0.31365(16) 0.43548(13) 1.000 0.0183(9)
C9 C Uani 0.20972(16) 0.27147(15) 0.37531(13) 1.000 0.0160(8)
C10 C Uani 0.17644(17) 0.30312(15) 0.30666(13) 1.000 0.0166(9)
C11 C Uani 0.12966(17) 0.25066(15) 0.24431(12) 1.000 0.0162(8)
C12 C Uani 0.12026(17) 0.16925(15) 0.25396(12) 1.000 0.0149(8)
C13 C Uani 0.02684(17) 0.12996(16) 0.21822(12) 1.000 0.0177(9)
C14 C Uani 0.00401(17) 0.07132(15) 0.26755(13) 1.000 0.0169(8)
C15 C Uani -0.09529(18) 0.05664(15) 0.26691(13) 1.000 0.0189(9)
C16 C Uani -0.12048(17) 0.04569(15) 0.33530(13) 1.000 0.0180(9)
C17 C Uani -0.04491(18) 0.05061(15) 0.39978(13) 1.000 0.0191(9)
C18 C Uani -0.06378(18) 0.09280(16) 0.46164(13) 1.000 0.0208(9)
C19 C Uani 0.02800(18) 0.13403(16) 0.49922(12) 1.000 0.0194(9)
C20 C Uani 0.02316(18) 0.20932(17) 0.52948(12) 1.000 0.0203(9)
C21 C Uani 0.09253(18) 0.27151(17) 0.52204(12) 1.000 0.0197(9)
C22 C Uani 0.04032(18) 0.34793(16) 0.51164(13) 1.000 0.0219(9)
C23 C Uani 0.06231(18) 0.40426(16) 0.46451(13) 1.000 0.0218(9)
C24 C Uani 0.13779(17) 0.38746(16) 0.42581(13) 1.000 0.0204(9)
C25 C Uani 0.10469(17) 0.42065(15) 0.35414(13) 1.000 0.0194(9)
C26 C Uani 0.12236(17) 0.37890(15) 0.29525(13) 1.000 0.0191(9)
C27 C Uani 0.04436(18) 0.37426(16) 0.22755(13) 1.000 0.0207(9)
C28 C Uani 0.04926(18) 0.29563(16) 0.19668(13) 1.000 0.0190(9)
C29 C Uani -0.03941(18) 0.25652(16) 0.15980(12) 1.000 0.0200(9)
C30 C Uani -0.05055(18) 0.17218(16) 0.17106(12) 1.000 0.0191(9)
C31 C Uani -0.15473(18) 0.15757(16) 0.17117(12) 1.000 0.0188(9)
C32 C Uani -0.17652(17) 0.10075(15) 0.21822(13) 1.000 0.0192(9)
C33 C Uani -0.25188(17) 0.11764(16) 0.25686(13) 1.000 0.0195(9)
C34 C Uani -0.21750(18) 0.08424(15) 0.32918(14) 1.000 0.0218(9)
C35 C Uani -0.23565(18) 0.12445(16) 0.38782(14) 1.000 0.0207(9)
C36 C Uani -0.15693(18) 0.12941(16) 0.45572(13) 1.000 0.0205(9)
C37 C Uani -0.16217(18) 0.20785(16) 0.48687(13) 1.000 0.0210(9)
C38 C Uani -0.07377(18) 0.24756(17) 0.52329(12) 1.000 0.0211(9)
C39 C Uani -0.06328(19) 0.33307(17) 0.51227(12) 1.000 0.0211(10)
C40 C Uani -0.14123(18) 0.37545(16) 0.46556(13) 1.000 0.0214(9)
C41 C Uani -0.11811(18) 0.43470(15) 0.41612(13) 1.000 0.0222(9)
C42 C Uani -0.01842(18) 0.44887(15) 0.41573(13) 1.000 0.0205(9)
C43 C Uani 0.00784(18) 0.45890(15) 0.34729(14) 1.000 0.0221(9)
C44 C Uani -0.06671(19) 0.45434(15) 0.28233(14) 1.000 0.0229(9)
C45 C Uani -0.04817(19) 0.41175(15) 0.22108(13) 1.000 0.0215(9)
C46 C Uani -0.14084(18) 0.37089(16) 0.18289(13) 1.000 0.0208(9)
C47 C Uani -0.13623(18) 0.29583(17) 0.15301(12) 1.000 0.0210(9)
C48 C Uani -0.20703(18) 0.23371(17) 0.16039(12) 1.000 0.0207(9)
C49 C Uani -0.27978(17) 0.25014(17) 0.19717(13) 1.000 0.0202(9)
C50 C Uani -0.30278(17) 0.19098(16) 0.24639(13) 1.000 0.0203(9)
C51 C Uani -0.32178(17) 0.23346(16) 0.30797(13) 1.000 0.0182(9)
C52 C Uani -0.28847(17) 0.20073(16) 0.37709(14) 1.000 0.0201(9)
C53 C Uani -0.24323(18) 0.25247(16) 0.43855(13) 1.000 0.0193(9)
C54 C Uani -0.23251(18) 0.33379(16) 0.42761(13) 1.000 0.0195(9)
C55 C Uani -0.26694(17) 0.36802(16) 0.35510(13) 1.000 0.0193(9)
C56 C Uani -0.31056(17) 0.31869(16) 0.29690(13) 1.000 0.0193(9)
C57 C Uani -0.28481(17) 0.32900(16) 0.22827(13) 1.000 0.0207(9)
C58 C Uani -0.21662(17) 0.38804(16) 0.22102(13) 1.000 0.0205(9)
C59 C Uani -0.17055(18) 0.43967(15) 0.28304(14) 1.000 0.0203(9)
C60 C Uani -0.19594(18) 0.42983(15) 0.34839(13) 1.000 0.0202(9)
C61 C Uani 0.27592(17) 0.12167(15) 0.36385(12) 1.000 0.0178(8)
C62 C Uani 0.31030(17) 0.04927(15) 0.41092(13) 1.000 0.0168(8)
C63 C Uani 0.35860(18) 0.05901(17) 0.48445(14) 1.000 0.0199(9)
C64 C Uani 0.39384(18) -0.00750(17) 0.52827(15) 1.000 0.0226(10)
C65 C Uani 0.38183(18) -0.08382(17) 0.49845(15) 1.000 0.0213(10)
C66 C Uani 0.33468(18) -0.09416(17) 0.42532(15) 1.000 0.0218(9)
C67 C Uani 0.29842(18) -0.02808(16) 0.38184(14) 1.000 0.0196(9)
C68 C Uani 0.35108(19) 0.15337(16) 0.32371(14) 1.000 0.0176(9)
C69 C Uani 0.35346(19) 0.10560(16) 0.25585(14) 1.000 0.0187(9)
C70 C Uani 0.4233(2) 0.14578(16) 0.21527(15) 1.000 0.0209(9)
C71 C Uani 0.38872(19) 0.22948(17) 0.19016(13) 1.000 0.0203(9)
C72 C Uani 0.4415(2) 0.36232(18) 0.17376(17) 1.000 0.0260(10)
Cl1 Cl Uani 0.41388(5) 0.39302(4) 0.35693(3) 1.000 0.0314(3)
Cl2 Cl Uani 0.46934(5) 0.26987(4) 0.48695(3) 1.000 0.0316(3)
C73 C Uani 0.51598(17) 0.41028(16) 0.43143(12) 1.000 0.0190(9)
C74 C Uani 0.54048(18) 0.35682(15) 0.48876(13) 1.000 0.0207(9)
C75 C Uani 0.62126(19) 0.37129(18) 0.54799(14) 1.000 0.0243(10)
C76 C Uani 0.67732(19) 0.44094(19) 0.55001(15) 1.000 0.0273(10)
C77 C Uani 0.6522(2) 0.49505(18) 0.49267(15) 1.000 0.0263(10)
C78 C Uani 0.57226(19) 0.47956(17) 0.43304(14) 1.000 0.0221(10)
H63 H Uiso 0.3669(16) 0.1161(15) 0.5047(12) 1.000 0.036(8)
H64 H Uiso 0.4317(15) 0.0015(13) 0.5816(11) 1.000 0.018(7)
H65 H Uiso 0.4108(15) -0.1315(14) 0.5297(11) 1.000 0.026(7)
H66 H Uiso 0.3224(15) -0.1483(14) 0.4023(11) 1.000 0.018(7)
H67 H Uiso 0.2609(15) -0.0417(14) 0.3289(12) 1.000 0.025(7)
H68 H Uiso 0.3322(15) 0.2107(14) 0.3092(11) 1.000 0.025(7)
H68' H Uiso 0.4253(15) 0.1541(13) 0.3617(10) 1.000 0.019(6)
H69 H Uiso 0.2809(16) 0.1024(13) 0.2189(11) 1.000 0.025(7)
H69' H Uiso 0.3771(14) 0.0485(13) 0.2708(10) 1.000 0.015(6)
H70 H Uiso 0.4929(16) 0.1491(14) 0.2466(12) 1.000 0.029(7)
H70' H Uiso 0.4252(16) 0.1156(15) 0.1691(12) 1.000 0.038(8)
H72 H Uiso 0.3920(16) 0.3649(14) 0.1277(12) 1.000 0.026(7)
H72' H Uiso 0.4102(19) 0.3879(18) 0.2143(14) 1.000 0.075(11)
H72" H Uiso 0.510(2) 0.3863(17) 0.1708(13) 1.000 0.065(10)
H75 H Uiso 0.6375(17) 0.3363(15) 0.5906(12) 1.000 0.039(8)
H76 H Uiso 0.7309(15) 0.4524(13) 0.5937(11) 1.000 0.021(7)
H77 H Uiso 0.6942(15) 0.5499(14) 0.4958(11) 1.000 0.026(7)
H78 H Uiso 0.5514(16) 0.5203(14) 0.3901(12) 1.000 0.033(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C71 O2 C72 116.0(2) . . . yes
C2 C1 C6 114.9(2) . . . no
C2 C1 C9 114.74(19) . . . no
C2 C1 C61 57.61(15) . . . no
C6 C1 C9 105.4(2) . . . no
C6 C1 C61 126.1(2) . . . no
C9 C1 C61 126.8(2) . . . no
C1 C2 C3 115.06(19) . . . no
C1 C2 C12 115.0(2) . . . no
C1 C2 C61 57.65(15) . . . no
C3 C2 C12 104.81(19) . . . no
C3 C2 C61 126.3(2) . . . no
C12 C2 C61 127.1(2) . . . no
C2 C3 C4 123.4(2) . . . no
C2 C3 C14 108.4(2) . . . no
C4 C3 C14 119.2(2) . . . no
C3 C4 C5 121.0(2) . . . no
C3 C4 C17 119.4(2) . . . no
C5 C4 C17 107.7(2) . . . no
C4 C5 C6 120.8(2) . . . no
C4 C5 C19 107.5(2) . . . no
C6 C5 C19 119.7(2) . . . no
C1 C6 C5 123.9(2) . . . no
C1 C6 C7 107.7(2) . . . no
C5 C6 C7 119.6(2) . . . no
C6 C7 C8 108.8(2) . . . no
C6 C7 C21 121.3(2) . . . no
C8 C7 C21 119.9(2) . . . no
C7 C8 C9 108.2(2) . . . no
C7 C8 C24 120.2(2) . . . no
C9 C8 C24 121.5(2) . . . no
C1 C9 C8 108.3(2) . . . no
C1 C9 C10 124.5(2) . . . no
C8 C9 C10 118.9(2) . . . no
C9 C10 C11 120.4(2) . . . no
C9 C10 C26 120.3(2) . . . no
C11 C10 C26 107.2(2) . . . no
C10 C11 C12 120.6(2) . . . no
C10 C11 C28 107.4(2) . . . no
C12 C11 C28 120.7(2) . . . no
C2 C12 C11 123.9(2) . . . no
C2 C12 C13 108.3(2) . . . no
C11 C12 C13 119.0(2) . . . no
C12 C13 C14 108.5(2) . . . no
C12 C13 C30 120.8(2) . . . no
C14 C13 C30 120.1(2) . . . no
C3 C14 C13 108.5(2) . . . no
C3 C14 C15 121.9(2) . . . no
C13 C14 C15 119.8(2) . . . no
C14 C15 C16 119.0(2) . . . no
C14 C15 C32 120.6(2) . . . no
C16 C15 C32 108.3(2) . . . no
C15 C16 C17 119.4(2) . . . no
C15 C16 C34 107.7(2) . . . no
C17 C16 C34 120.1(2) . . . no
C4 C17 C16 121.0(2) . . . no
C4 C17 C18 108.3(2) . . . no
C16 C17 C18 119.7(2) . . . no
C17 C18 C19 108.1(2) . . . no
C17 C18 C36 120.1(2) . . . no
C19 C18 C36 119.7(2) . . . no
C5 C19 C18 108.4(2) . . . no
C5 C19 C20 120.3(2) . . . no
C18 C19 C20 120.1(2) . . . no
C19 C20 C21 120.1(2) . . . no
C19 C20 C38 120.3(2) . . . no
C21 C20 C38 107.2(2) . . . no
C7 C21 C20 118.9(2) . . . no
C7 C21 C22 120.1(2) . . . no
C20 C21 C22 109.1(2) . . . no
C21 C22 C23 119.8(2) . . . no
C21 C22 C39 107.6(2) . . . no
C23 C22 C39 120.3(2) . . . no
C22 C23 C24 120.5(2) . . . no
C22 C23 C42 120.0(2) . . . no
C24 C23 C42 107.6(2) . . . no
C8 C24 C23 119.5(2) . . . no
C8 C24 C25 119.2(2) . . . no
C23 C24 C25 108.7(2) . . . no
C24 C25 C26 119.8(2) . . . no
C24 C25 C43 107.9(2) . . . no
C26 C25 C43 119.8(2) . . . no
C10 C26 C25 120.2(2) . . . no
C10 C26 C27 108.5(2) . . . no
C25 C26 C27 120.0(2) . . . no
C26 C27 C28 108.0(2) . . . no
C26 C27 C45 120.0(2) . . . no
C28 C27 C45 120.6(2) . . . no
C11 C28 C27 108.9(2) . . . no
C11 C28 C29 119.9(2) . . . no
C27 C28 C29 119.9(2) . . . no
C28 C29 C30 119.6(2) . . . no
C28 C29 C47 119.4(2) . . . no
C30 C29 C47 108.7(2) . . . no
C13 C30 C29 119.8(2) . . . no
C13 C30 C31 120.1(2) . . . no
C29 C30 C31 107.9(2) . . . no
C30 C31 C32 119.7(2) . . . no
C30 C31 C48 107.9(2) . . . no
C32 C31 C48 120.3(2) . . . no
C15 C32 C31 119.8(2) . . . no
C15 C32 C33 107.8(2) . . . no
C31 C32 C33 120.1(2) . . . no
C32 C33 C34 108.2(2) . . . no
C32 C33 C50 119.8(2) . . . no
C34 C33 C50 119.9(2) . . . no
C16 C34 C33 107.9(2) . . . no
C16 C34 C35 120.4(2) . . . no
C33 C34 C35 120.2(2) . . . no
C34 C35 C36 119.8(2) . . . no
C34 C35 C52 120.0(2) . . . no
C36 C35 C52 107.7(2) . . . no
C18 C36 C35 119.9(2) . . . no
C18 C36 C37 120.4(2) . . . no
C35 C36 C37 108.1(2) . . . no
C36 C37 C38 120.0(2) . . . no
C36 C37 C53 108.3(2) . . . no
C38 C37 C53 119.8(2) . . . no
C20 C38 C37 119.5(2) . . . no
C20 C38 C39 108.5(2) . . . no
C37 C38 C39 119.9(2) . . . no
C22 C39 C38 107.7(2) . . . no
C22 C39 C40 120.1(2) . . . no
C38 C39 C40 120.0(2) . . . no
C39 C40 C41 119.6(2) . . . no
C39 C40 C54 119.8(2) . . . no
C41 C40 C54 108.0(2) . . . no
C40 C41 C42 120.1(2) . . . no
C40 C41 C60 107.7(2) . . . no
C42 C41 C60 120.2(2) . . . no
C23 C42 C41 119.9(2) . . . no
C23 C42 C43 107.8(2) . . . no
C41 C42 C43 120.2(2) . . . no
C25 C43 C42 108.0(2) . . . no
C25 C43 C44 120.1(2) . . . no
C42 C43 C44 119.7(2) . . . no
C43 C44 C45 120.2(2) . . . no
C43 C44 C59 119.9(2) . . . no
C45 C44 C59 108.0(2) . . . no
C27 C45 C44 120.0(2) . . . no
C27 C45 C46 119.6(2) . . . no
C44 C45 C46 108.4(2) . . . no
C45 C46 C47 119.9(2) . . . no
C45 C46 C58 107.9(2) . . . no
C47 C46 C58 120.2(2) . . . no
C29 C47 C46 120.6(2) . . . no
C29 C47 C48 107.0(2) . . . no
C46 C47 C48 119.9(2) . . . no
C31 C48 C47 108.4(2) . . . no
C31 C48 C49 119.8(2) . . . no
C47 C48 C49 119.9(2) . . . no
C48 C49 C50 120.1(2) . . . no
C48 C49 C57 120.2(2) . . . no
C50 C49 C57 107.9(2) . . . no
C33 C50 C49 119.9(2) . . . no
C33 C50 C51 120.0(2) . . . no
C49 C50 C51 108.0(2) . . . no
C50 C51 C52 119.5(2) . . . no
C50 C51 C56 108.0(2) . . . no
C52 C51 C56 120.1(2) . . . no
C35 C52 C51 120.3(2) . . . no
C35 C52 C53 108.2(2) . . . no
C51 C52 C53 119.8(2) . . . no
C37 C53 C52 107.7(2) . . . no
C37 C53 C54 120.1(2) . . . no
C52 C53 C54 119.8(2) . . . no
C40 C54 C53 120.3(2) . . . no
C40 C54 C55 108.0(2) . . . no
C53 C54 C55 120.4(2) . . . no
C54 C55 C56 119.6(2) . . . no
C54 C55 C60 107.7(2) . . . no
C56 C55 C60 120.7(2) . . . no
C51 C56 C55 120.3(2) . . . no
C51 C56 C57 107.9(2) . . . no
C55 C56 C57 119.7(2) . . . no
C49 C57 C56 108.1(2) . . . no
C49 C57 C58 119.5(2) . . . no
C56 C57 C58 120.3(2) . . . no
C46 C58 C57 120.3(2) . . . no
C46 C58 C59 107.8(2) . . . no
C57 C58 C59 119.6(2) . . . no
C44 C59 C58 107.9(2) . . . no
C44 C59 C60 120.6(2) . . . no
C58 C59 C60 119.9(2) . . . no
C41 C60 C55 108.6(2) . . . no
C41 C60 C59 119.5(2) . . . no
C55 C60 C59 119.9(2) . . . no
C1 C61 C2 64.74(16) . . . no
C1 C61 C62 117.04(19) . . . no
C1 C61 C68 116.4(2) . . . no
C2 C61 C62 117.5(2) . . . no
C2 C61 C68 116.57(19) . . . no
C62 C61 C68 115.3(2) . . . no
C61 C62 C63 120.0(2) . . . no
C61 C62 C67 121.1(2) . . . no
C63 C62 C67 118.9(2) . . . no
C62 C63 C64 120.6(3) . . . no
C63 C64 C65 119.8(3) . . . no
C64 C65 C66 120.1(3) . . . no
C65 C66 C67 120.2(3) . . . no
C62 C67 C66 120.5(2) . . . no
C61 C68 C69 114.4(2) . . . no
C68 C69 C70 110.9(2) . . . no
C69 C70 C71 112.0(2) . . . no
O1 C71 O2 123.3(2) . . . yes
O1 C71 C70 125.0(3) . . . yes
O2 C71 C70 111.6(2) . . . yes
C62 C63 H63 117.7(13) . . . no
C64 C63 H63 121.7(13) . . . no
C63 C64 H64 119.0(12) . . . no
C65 C64 H64 121.1(12) . . . no
C64 C65 H65 119.5(12) . . . no
C66 C65 H65 120.3(12) . . . no
C65 C66 H66 122.4(12) . . . no
C67 C66 H66 117.4(12) . . . no
C62 C67 H67 124.7(13) . . . no
C66 C67 H67 114.8(13) . . . no
C61 C68 H68 107.7(12) . . . no
C61 C68 H68' 108.1(11) . . . no
C69 C68 H68 108.7(12) . . . no
C69 C68 H68' 110.2(11) . . . no
H68 C68 H68' 107.6(17) . . . no
C68 C69 H69 111.3(12) . . . no
C68 C69 H69' 108.9(11) . . . no
C70 C69 H69 106.9(12) . . . no
C70 C69 H69' 110.5(11) . . . no
H69 C69 H69' 108.3(16) . . . no
C69 C70 H70 110.8(13) . . . no
C69 C70 H70' 112.5(14) . . . no
C71 C70 H70 108.4(14) . . . no
C71 C70 H70' 104.9(14) . . . no
H70 C70 H70' 108.0(19) . . . no
O2 C72 H72 110.7(14) . . . no
O2 C72 H72' 107.1(16) . . . no
O2 C72 H72" 103.0(16) . . . no
H72 C72 H72' 109(2) . . . no
H72 C72 H72" 111.6(19) . . . no
H72' C72 H72" 116(2) . . . no
Cl1 C73 C74 121.1(2) . . . yes
Cl1 C73 C78 118.83(19) . . . yes
C74 C73 C78 120.0(2) . . . no
Cl2 C74 C73 120.05(19) . . . yes
Cl2 C74 C75 119.2(2) . . . yes
C73 C74 C75 120.8(2) . . . no
C74 C75 C76 119.3(3) . . . no
C75 C76 C77 119.9(3) . . . no
C76 C77 C78 120.4(3) . . . no
C73 C78 C77 119.5(2) . . . no
C74 C75 H75 122.4(14) . . . no
C76 C75 H75 118.1(14) . . . no
C75 C76 H76 118.5(13) . . . no
C77 C76 H76 121.5(13) . . . no
C76 C77 H77 119.3(11) . . . no
C78 C77 H77 120.3(11) . . . no
C73 C78 H78 119.1(13) . . . no
C77 C78 H78 121.3(13) . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C73 1.738(2) . . yes
Cl2 C74 1.742(3) . . yes
O1 C71 1.210(3) . . yes
O2 C71 1.340(3) . . yes
O2 C72 1.456(3) . . yes
C1 C2 1.625(3) . . no
C1 C61 1.518(3) . . no
C1 C6 1.492(3) . . no
C1 C9 1.481(4) . . no
C2 C3 1.491(3) . . no
C2 C12 1.488(3) . . no
C2 C61 1.517(3) . . no
C3 C4 1.381(3) . . no
C3 C14 1.438(3) . . no
C4 C5 1.470(3) . . no
C4 C17 1.454(4) . . no
C5 C19 1.459(4) . . no
C5 C6 1.373(4) . . no
C6 C7 1.443(4) . . no
C7 C21 1.394(3) . . no
C7 C8 1.449(4) . . no
C8 C24 1.392(4) . . no
C8 C9 1.446(3) . . no
C9 C10 1.373(3) . . no
C10 C11 1.479(3) . . no
C10 C26 1.451(4) . . no
C11 C28 1.442(3) . . no
C11 C12 1.377(4) . . no
C12 C13 1.443(3) . . no
C13 C14 1.446(3) . . no
C13 C30 1.390(3) . . no
C14 C15 1.385(4) . . no
C15 C32 1.450(3) . . no
C15 C16 1.447(3) . . no
C16 C17 1.388(3) . . no
C16 C34 1.457(4) . . no
C17 C18 1.454(3) . . no
C18 C36 1.396(4) . . no
C18 C19 1.449(4) . . no
C19 C20 1.388(4) . . no
C20 C21 1.440(4) . . no
C20 C38 1.454(4) . . no
C21 C22 1.448(4) . . no
C22 C23 1.386(4) . . no
C22 C39 1.450(4) . . no
C23 C24 1.451(4) . . no
C23 C42 1.451(4) . . no
C24 C25 1.433(3) . . no
C25 C26 1.396(3) . . no
C25 C43 1.451(4) . . no
C26 C27 1.447(3) . . no
C27 C28 1.443(4) . . no
C27 C45 1.393(4) . . no
C28 C29 1.398(4) . . no
C29 C47 1.459(4) . . no
C29 C30 1.434(4) . . no
C30 C31 1.454(4) . . no
C31 C48 1.444(4) . . no
C31 C32 1.389(3) . . no
C32 C33 1.449(3) . . no
C33 C34 1.446(4) . . no
C33 C50 1.395(4) . . no
C34 C35 1.381(4) . . no
C35 C52 1.450(4) . . no
C35 C36 1.455(4) . . no
C36 C37 1.443(4) . . no
C37 C38 1.397(4) . . no
C37 C53 1.450(4) . . no
C38 C39 1.451(4) . . no
C39 C40 1.392(4) . . no
C40 C54 1.450(4) . . no
C40 C41 1.456(4) . . no
C41 C42 1.393(4) . . no
C41 C60 1.447(3) . . no
C42 C43 1.453(4) . . no
C43 C44 1.387(4) . . no
C44 C59 1.453(4) . . no
C44 C45 1.445(4) . . no
C45 C46 1.459(4) . . no
C46 C58 1.448(4) . . no
C46 C47 1.381(4) . . no
C47 C48 1.452(4) . . no
C48 C49 1.392(3) . . no
C49 C50 1.451(4) . . no
C49 C57 1.449(4) . . no
C50 C51 1.452(3) . . no
C51 C56 1.448(4) . . no
C51 C52 1.388(4) . . no
C52 C53 1.455(4) . . no
C53 C54 1.382(4) . . no
C54 C55 1.455(3) . . no
C55 C60 1.447(4) . . no
C55 C56 1.384(4) . . no
C56 C57 1.454(3) . . no
C57 C58 1.390(4) . . no
C58 C59 1.464(4) . . no
C59 C60 1.390(4) . . no
C61 C62 1.502(3) . . no
C61 C68 1.533(4) . . no
C62 C63 1.394(4) . . no
C62 C67 1.394(4) . . no
C63 C64 1.394(4) . . no
C64 C65 1.383(4) . . no
C65 C66 1.385(4) . . no
C66 C67 1.388(4) . . no
C68 C69 1.527(4) . . no
C69 C70 1.537(4) . . no
C70 C71 1.508(4) . . no
C63 H63 1.02(2) . . no
C64 H64 1.02(2) . . no
C65 H65 1.01(2) . . no
C66 H66 1.00(2) . . no
C67 H67 1.03(2) . . no
C68 H68' 1.09(2) . . no
C68 H68 1.01(2) . . no
C69 H69' 1.02(2) . . no
C69 H69 1.06(2) . . no
C70 H70' 1.02(2) . . no
C70 H70 0.99(2) . . no
C72 H72" 1.04(3) . . no
C72 H72 0.96(2) . . no
C72 H72' 1.07(3) . . no
C73 C74 1.381(3) . . no
C73 C78 1.384(4) . . no
C74 C75 1.381(4) . . no
C75 C76 1.387(4) . . no
C76 C77 1.388(4) . . no
C77 C78 1.382(4) . . no
C75 H75 0.98(2) . . no
C76 H76 0.97(2) . . no
C77 H77 1.07(2) . . no
C78 H78 1.04(2) . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl1 C72 3.649(3) . . no
Cl1 C10 3.489(3) . . no
Cl1 Cl2 3.1516(9) . . no
Cl1 C9 3.552(2) . . no
Cl2 Cl1 3.1516(9) . . no
Cl2 C9 3.644(2) . . no
Cl2 C29 3.360(2) . 4_555 no
Cl1 H72' 2.71(3) . . no
Cl2 H63 2.98(2) . . no
Cl2 H68' 3.00(2) . . no
Cl2 H65 2.90(2) . 3_656 no
O1 C11 3.092(3) . . no
O1 C68 3.293(3) . . no
O1 C66 3.409(3) . 2_555 no
O2 C51 3.225(3) . 1_655 no
O2 C56 3.236(3) . 1_655 no
O2 C50 3.394(3) . 1_655 no
O2 C38 3.197(3) . 4_554 no
O2 C57 3.408(3) . 1_655 no
O1 H68 2.70(2) . . no
O1 H72' 2.75(3) . . no
O1 H69 2.69(2) . . no
O1 H72 2.50(2) . . no
O1 H66 2.52(2) . 2_555 no
O1 H75 2.75(2) . 4_454 no
C3 C72 3.516(4) . 2_545 no
C3 C67 3.313(4) . . no
C4 C62 3.410(3) . . no
C5 C62 3.405(4) . . no
C5 C63 3.530(4) . . no
C6 C63 3.135(4) . . no
C7 C48 3.360(3) . 4_555 no
C9 Cl2 3.644(2) . . no
C9 Cl1 3.552(2) . . no
C10 C68 3.416(4) . . no
C10 Cl1 3.489(3) . . no
C11 O1 3.092(3) . . no
C11 C68 3.429(4) . . no
C12 C69 3.369(4) . . no
C16 C58 3.433(4) . 2_445 no
C17 C18 3.582(4) . 3_556 no
C18 C17 3.582(4) . 3_556 no
C20 C72 3.448(4) . 4_455 no
C21 C48 3.277(3) . 4_555 no
C21 C49 3.359(3) . 4_555 no
C23 C42 3.504(4) . 3_566 no
C23 C41 3.468(4) . 3_566 no
C24 C77 3.495(4) . 3_666 no
C29 Cl2 3.360(2) . 4_454 no
C32 C60 3.406(4) . 2_445 no
C32 C59 3.403(4) . 2_445 no
C33 C59 3.171(4) . 2_445 no
C34 C58 3.454(4) . 2_445 no
C34 C59 3.316(4) . 2_445 no
C35 C65 3.392(4) . 3_556 no
C35 C64 3.594(4) . 3_556 no
C36 C65 3.513(4) . 3_556 no
C38 C72 3.363(4) . 4_455 no
C38 C71 3.378(3) . 4_455 no
C38 O2 3.197(3) . 4_455 no
C40 C76 3.483(4) . 1_455 no
C41 C23 3.468(4) . 3_566 no
C42 C23 3.504(4) . 3_566 no
C42 C42 3.554(3) . 3_566 no
C43 C70 3.547(4) . 2_555 no
C48 C7 3.360(3) . 4_454 no
C48 C21 3.277(3) . 4_454 no
C49 C21 3.359(3) . 4_454 no
C50 O2 3.394(3) . 1_455 no
C51 O2 3.225(3) . 1_455 no
C52 C65 3.560(4) . 3_556 no
C54 C76 3.420(4) . 1_455 no
C54 C75 3.485(4) . 1_455 no
C54 C77 3.506(4) . 1_455 no
C55 C78 3.504(4) . 1_455 no
C56 O2 3.236(3) . 1_455 no
C57 O2 3.408(3) . 1_455 no
C58 C34 3.454(4) . 2_455 no
C58 C16 3.433(4) . 2_455 no
C59 C34 3.316(4) . 2_455 no
C59 C32 3.403(4) . 2_455 no
C59 C33 3.171(4) . 2_455 no
C60 C32 3.406(4) . 2_455 no
C62 C5 3.405(4) . . no
C62 C4 3.410(3) . . no
C63 C64 3.581(4) . 3_656 no
C63 C6 3.135(4) . . no
C63 C65 3.523(4) . 3_656 no
C63 C5 3.530(4) . . no
C64 C35 3.594(4) . 3_556 no
C64 C63 3.581(4) . 3_656 no
C64 C65 3.594(4) . 3_656 no
C64 C64 3.379(4) . 3_656 no
C65 C35 3.392(4) . 3_556 no
C65 C63 3.523(4) . 3_656 no
C65 C36 3.513(4) . 3_556 no
C65 C64 3.594(4) . 3_656 no
C65 C52 3.560(4) . 3_556 no
C66 O1 3.409(3) . 2_545 no
C67 C69 3.501(4) . . no
C67 C3 3.313(4) . . no
C68 C11 3.429(4) . . no
C68 O1 3.293(3) . . no
C68 C10 3.416(4) . . no
C69 C67 3.501(4) . . no
C69 C12 3.369(4) . . no
C70 C43 3.547(4) . 2_545 no
C71 C38 3.378(3) . 4_554 no
C72 Cl1 3.649(3) . . no
C72 C3 3.516(4) . 2_555 no
C72 C38 3.363(4) . 4_554 no
C72 C20 3.448(4) . 4_554 no
C73 C77 3.420(4) . 3_666 no
C75 C54 3.485(4) . 1_655 no
C76 C54 3.420(4) . 1_655 no
C76 C40 3.483(4) . 1_655 no
C77 C24 3.495(4) . 3_666 no
C77 C73 3.420(4) . 3_666 no
C77 C54 3.506(4) . 1_655 no
C78 C55 3.504(4) . 1_655 no
C1 H63 2.81(2) . . no
C2 H67 3.08(2) . . no
C2 H69 2.89(2) . . no
C6 H63 2.76(2) . . no
C8 H77 2.90(2) . 3_666 no
C9 H68 2.56(2) . . no
C10 H68 2.63(2) . . no
C11 H68 2.81(2) . . no
C12 H69 2.71(2) . . no
C12 H68 2.91(2) . . no
C13 H78 2.75(2) . 2_545 no
C14 H78 3.02(2) . 2_545 no
C16 H72" 3.07(3) . 2_545 no
C24 H77 2.62(2) . 3_666 no
C25 H76 3.06(2) . 3_666 no
C26 H69' 3.09(2) . 2_555 no
C27 H69' 3.09(2) . 2_555 no
C28 H66 3.05(2) . 2_555 no
C30 H78 2.78(2) . 2_545 no
C31 H78 3.08(2) . 2_545 no
C37 H72 2.86(2) . 4_455 no
C38 H72 2.86(2) . 4_455 no
C43 H70' 2.81(2) . 2_555 no
C45 H64 2.97(2) . 4_454 no
C50 H70 2.90(2) . 1_455 no
C51 H70 2.87(2) . 1_455 no
C52 H65 2.98(2) . 3_556 no
C57 H72" 2.91(3) . 1_455 no
C62 H69' 3.047(19) . . no
C66 H72 3.09(2) . 2_545 no
C67 H69' 2.91(2) . . no
C71 H68 2.61(2) . . no
H63 Cl2 2.98(2) . . no
H63 C1 2.81(2) . . no
H63 C6 2.76(2) . . no
H64 C45 2.97(2) . 4_555 no
H65 Cl2 2.90(2) . 3_656 no
H65 C52 2.98(2) . 3_556 no
H66 C28 3.05(2) . 2_545 no
H66 O1 2.52(2) . 2_545 no
H67 C2 3.08(2) . . no
H67 H72' 2.56(4) . 2_545 no
H68 O1 2.70(2) . . no
H68 C9 2.56(2) . . no
H68 C10 2.63(2) . . no
H68 C11 2.81(2) . . no
H68 C12 2.91(2) . . no
H68 C71 2.61(2) . . no
H68' Cl2 3.00(2) . . no
H69 O1 2.69(2) . . no
H69 C2 2.89(2) . . no
H69 C12 2.71(2) . . no
H69 H76 2.48(3) . 4_454 no
H69' C27 3.09(2) . 2_545 no
H69' C26 3.09(2) . 2_545 no
H69' C62 3.047(19) . . no
H69' C67 2.91(2) . . no
H70 C51 2.87(2) . 1_655 no
H70 C50 2.90(2) . 1_655 no
H70' C43 2.81(2) . 2_545 no
H72 O1 2.50(2) . . no
H72 C66 3.09(2) . 2_555 no
H72 C37 2.86(2) . 4_554 no
H72 C38 2.86(2) . 4_554 no
H72' Cl1 2.71(3) . . no
H72' H67 2.56(4) . 2_555 no
H72' O1 2.75(3) . . no
H72" C57 2.91(3) . 1_655 no
H72" C16 3.07(3) . 2_555 no
H75 O1 2.75(2) . 4_555 no
H76 C25 3.06(2) . 3_666 no
H76 H69 2.48(3) . 4_555 no
H77 C8 2.90(2) . 3_666 no
H77 C24 2.62(2) . 3_666 no
H78 C13 2.75(2) . 2_555 no
H78 C14 3.02(2) . 2_555 no
H78 C30 2.78(2) . 2_555 no
H78 C31 3.08(2) . 2_555 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C66 H66 O1 1.00(2) 2.52(2) 3.409(3) 148.4(17) 2_545 yes
C72 H72' Cl1 1.07(3) 2.71(3) 3.649(3) 147(2) . yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C72 O2 C71 O1 2.9(3) . . . . no
C72 O2 C71 C70 -178.1(2) . . . . no
C6 C1 C2 C12 122.2(2) . . . . no
C9 C1 C2 C12 -0.2(3) . . . . no
C6 C1 C2 C61 -118.3(2) . . . . no
C9 C1 C2 C3 -122.2(2) . . . . no
C6 C1 C2 C3 0.2(3) . . . . no
C2 C1 C6 C5 7.5(3) . . . . no
C2 C1 C6 C7 -139.6(2) . . . . no
C9 C1 C6 C5 134.9(3) . . . . no
C9 C1 C6 C7 -12.3(3) . . . . no
C9 C1 C2 C61 119.3(2) . . . . no
C61 C1 C2 C3 118.5(2) . . . . no
C61 C1 C2 C12 -119.5(2) . . . . no
C2 C1 C9 C10 -7.7(3) . . . . no
C6 C1 C9 C8 12.5(3) . . . . no
C6 C1 C9 C10 -135.2(2) . . . . no
C61 C1 C9 C8 -153.1(2) . . . . no
C61 C1 C9 C10 59.2(3) . . . . no
C2 C1 C61 C62 -109.4(2) . . . . no
C2 C1 C61 C68 108.5(2) . . . . no
C6 C1 C61 C2 98.9(3) . . . . no
C6 C1 C61 C62 -10.5(3) . . . . no
C6 C1 C61 C68 -152.6(2) . . . . no
C9 C1 C61 C2 -98.3(3) . . . . no
C9 C1 C61 C62 152.3(2) . . . . no
C61 C1 C6 C5 -59.4(4) . . . . no
C61 C1 C6 C7 153.5(2) . . . . no
C2 C1 C9 C8 140.0(2) . . . . no
C9 C1 C61 C68 10.2(3) . . . . no
C12 C2 C3 C14 11.6(3) . . . . no
C61 C2 C3 C4 59.3(3) . . . . no
C61 C2 C3 C14 -153.9(2) . . . . no
C1 C2 C12 C11 7.4(3) . . . . no
C1 C2 C12 C13 -139.4(2) . . . . no
C3 C2 C12 C11 134.8(2) . . . . no
C3 C2 C12 C13 -12.1(3) . . . . no
C61 C2 C12 C11 -59.8(4) . . . . no
C61 C2 C12 C13 153.3(2) . . . . no
C1 C2 C61 C62 108.7(2) . . . . no
C1 C2 C61 C68 -108.3(2) . . . . no
C3 C2 C61 C1 -99.0(3) . . . . no
C3 C2 C61 C62 9.7(3) . . . . no
C3 C2 C61 C68 152.7(2) . . . . no
C12 C2 C3 C4 -135.1(2) . . . . no
C12 C2 C61 C62 -152.7(2) . . . . no
C12 C2 C61 C68 -9.7(4) . . . . no
C1 C2 C3 C14 139.0(2) . . . . no
C12 C2 C61 C1 98.6(3) . . . . no
C1 C2 C3 C4 -7.7(3) . . . . no
C2 C3 C4 C17 146.2(2) . . . . no
C2 C3 C14 C13 -7.0(3) . . . . no
C14 C3 C4 C5 -135.4(2) . . . . no
C14 C3 C4 C17 2.8(3) . . . . no
C2 C3 C4 C5 8.0(4) . . . . no
C4 C3 C14 C15 -4.2(4) . . . . no
C2 C3 C14 C15 -152.6(2) . . . . no
C4 C3 C14 C13 141.4(2) . . . . no
C3 C4 C5 C6 0.1(4) . . . . no
C3 C4 C5 C19 142.6(2) . . . . no
C17 C4 C5 C6 -142.4(2) . . . . no
C17 C4 C5 C19 0.1(4) . . . . no
C5 C4 C17 C18 -0.7(3) . . . . no
C5 C4 C17 C16 143.2(2) . . . . no
C3 C4 C17 C16 0.0(4) . . . . no
C3 C4 C17 C18 -143.9(2) . . . . no
C4 C5 C6 C7 135.4(2) . . . . no
C4 C5 C19 C18 0.5(3) . . . . no
C19 C5 C6 C1 -146.1(2) . . . . no
C19 C5 C6 C7 -2.6(3) . . . . no
C4 C5 C6 C1 -8.1(4) . . . . no
C6 C5 C19 C20 -0.2(4) . . . . no
C4 C5 C19 C20 -143.2(2) . . . . no
C6 C5 C19 C18 143.4(2) . . . . no
C1 C6 C7 C8 7.6(3) . . . . no
C1 C6 C7 C21 152.9(2) . . . . no
C5 C6 C7 C8 -141.2(2) . . . . no
C5 C6 C7 C21 4.1(3) . . . . no
C21 C7 C8 C24 0.2(4) . . . . no
C6 C7 C21 C20 -2.5(3) . . . . no
C6 C7 C21 C22 -141.2(2) . . . . no
C8 C7 C21 C20 139.1(2) . . . . no
C8 C7 C21 C22 0.4(4) . . . . no
C6 C7 C8 C9 0.3(3) . . . . no
C6 C7 C8 C24 146.0(2) . . . . no
C21 C7 C8 C9 -145.5(2) . . . . no
C24 C8 C9 C10 -3.6(4) . . . . no
C7 C8 C24 C23 -0.8(4) . . . . no
C7 C8 C24 C25 -138.4(2) . . . . no
C9 C8 C24 C23 140.3(2) . . . . no
C7 C8 C9 C1 -8.2(3) . . . . no
C7 C8 C9 C10 141.6(2) . . . . no
C24 C8 C9 C1 -153.3(2) . . . . no
C9 C8 C24 C25 2.6(4) . . . . no
C8 C9 C10 C26 1.9(4) . . . . no
C1 C9 C10 C26 146.4(2) . . . . no
C8 C9 C10 C11 -135.8(2) . . . . no
C1 C9 C10 C11 8.8(4) . . . . no
C9 C10 C11 C28 142.8(2) . . . . no
C9 C10 C26 C25 0.7(4) . . . . no
C26 C10 C11 C12 -143.6(2) . . . . no
C26 C10 C11 C28 0.3(3) . . . . no
C9 C10 C11 C12 -1.0(4) . . . . no
C11 C10 C26 C27 -0.3(3) . . . . no
C9 C10 C26 C27 -142.9(2) . . . . no
C11 C10 C26 C25 143.2(2) . . . . no
C10 C11 C12 C2 -7.2(4) . . . . no
C10 C11 C12 C13 136.4(2) . . . . no
C28 C11 C12 C2 -146.4(2) . . . . no
C28 C11 C12 C13 -2.8(3) . . . . no
C12 C11 C28 C29 0.1(4) . . . . no
C12 C11 C28 C27 143.6(2) . . . . no
C10 C11 C28 C27 -0.2(3) . . . . no
C10 C11 C28 C29 -143.8(2) . . . . no
C2 C12 C13 C14 8.2(3) . . . . no
C2 C12 C13 C30 152.8(2) . . . . no
C11 C12 C13 C14 -140.6(2) . . . . no
C11 C12 C13 C30 4.0(3) . . . . no
C30 C13 C14 C15 0.9(4) . . . . no
C12 C13 C30 C29 -2.5(3) . . . . no
C12 C13 C30 C31 -140.5(2) . . . . no
C14 C13 C30 C29 138.0(2) . . . . no
C12 C13 C14 C3 -0.7(3) . . . . no
C12 C13 C14 C15 145.7(2) . . . . no
C30 C13 C14 C3 -145.6(2) . . . . no
C14 C13 C30 C31 0.0(4) . . . . no
C13 C14 C15 C32 -1.3(4) . . . . no
C3 C14 C15 C32 140.6(2) . . . . no
C13 C14 C15 C16 -139.3(2) . . . . no
C3 C14 C15 C16 2.6(4) . . . . no
C14 C15 C16 C17 0.4(4) . . . . no
C14 C15 C16 C34 142.0(2) . . . . no
C32 C15 C16 C17 -142.3(2) . . . . no
C32 C15 C16 C34 -0.7(3) . . . . no
C16 C15 C32 C33 0.4(3) . . . . no
C14 C15 C32 C31 0.8(4) . . . . no
C14 C15 C32 C33 -141.6(2) . . . . no
C16 C15 C32 C31 142.7(2) . . . . no
C15 C16 C17 C4 -1.7(4) . . . . no
C15 C16 C17 C18 138.2(3) . . . . no
C34 C16 C17 C4 -138.5(2) . . . . no
C17 C16 C34 C33 142.0(2) . . . . no
C17 C16 C34 C35 -1.3(4) . . . . no
C34 C16 C17 C18 1.4(4) . . . . no
C15 C16 C34 C33 0.8(3) . . . . no
C15 C16 C34 C35 -142.6(2) . . . . no
C4 C17 C18 C19 1.0(3) . . . . no
C4 C17 C18 C36 143.3(2) . . . . no
C16 C17 C18 C19 -143.5(2) . . . . no
C16 C17 C18 C36 -1.1(4) . . . . no
C36 C18 C19 C5 -143.4(2) . . . . no
C17 C18 C36 C35 0.8(4) . . . . no
C17 C18 C36 C37 -138.1(3) . . . . no
C36 C18 C19 C20 0.4(4) . . . . no
C17 C18 C19 C5 -0.9(3) . . . . no
C17 C18 C19 C20 142.9(2) . . . . no
C19 C18 C36 C37 -0.1(4) . . . . no
C19 C18 C36 C35 138.8(2) . . . . no
C18 C19 C20 C38 -0.4(3) . . . . no
C5 C19 C20 C21 1.8(3) . . . . no
C5 C19 C20 C38 139.0(2) . . . . no
C18 C19 C20 C21 -137.7(2) . . . . no
C38 C20 C21 C7 -142.6(2) . . . . no
C19 C20 C21 C22 142.4(2) . . . . no
C19 C20 C38 C39 -142.2(2) . . . . no
C38 C20 C21 C22 0.3(3) . . . . no
C19 C20 C38 C37 0.2(3) . . . . no
C19 C20 C21 C7 -0.4(3) . . . . no
C21 C20 C38 C37 142.3(2) . . . . no
C21 C20 C38 C39 -0.1(2) . . . . no
C7 C21 C22 C39 142.0(2) . . . . no
C7 C21 C22 C23 -0.2(4) . . . . no
C20 C21 C22 C23 -142.6(2) . . . . no
C20 C21 C22 C39 -0.3(3) . . . . no
C21 C22 C23 C24 -0.4(4) . . . . no
C21 C22 C39 C38 0.2(3) . . . . no
C21 C22 C39 C40 -142.2(2) . . . . no
C23 C22 C39 C38 142.3(2) . . . . no
C23 C22 C39 C40 -0.1(4) . . . . no
C39 C22 C23 C42 0.2(4) . . . . no
C21 C22 C23 C42 137.8(2) . . . . no
C39 C22 C23 C24 -137.9(3) . . . . no
C22 C23 C24 C8 0.9(4) . . . . no
C22 C23 C42 C41 -0.3(4) . . . . no
C22 C23 C42 C43 -142.7(2) . . . . no
C24 C23 C42 C41 142.6(2) . . . . no
C24 C23 C42 C43 0.2(3) . . . . no
C22 C23 C24 C25 142.5(2) . . . . no
C42 C23 C24 C8 -141.8(2) . . . . no
C42 C23 C24 C25 -0.2(3) . . . . no
C23 C24 C25 C43 0.1(3) . . . . no
C23 C24 C25 C26 -141.8(2) . . . . no
C8 C24 C25 C26 0.0(4) . . . . no
C8 C24 C25 C43 141.9(2) . . . . no
C24 C25 C26 C27 137.8(3) . . . . no
C24 C25 C43 C42 0.0(3) . . . . no
C43 C25 C26 C10 -139.1(2) . . . . no
C43 C25 C26 C27 0.3(4) . . . . no
C24 C25 C26 C10 -1.6(4) . . . . no
C26 C25 C43 C44 -0.3(4) . . . . no
C24 C25 C43 C44 -142.3(2) . . . . no
C26 C25 C43 C42 142.0(2) . . . . no
C10 C26 C27 C28 0.2(3) . . . . no
C10 C26 C27 C45 143.9(2) . . . . no
C25 C26 C27 C28 -143.4(2) . . . . no
C25 C26 C27 C45 0.3(4) . . . . no
C45 C27 C28 C29 0.1(4) . . . . no
C26 C27 C45 C44 -0.9(4) . . . . no
C26 C27 C45 C46 -139.0(2) . . . . no
C28 C27 C45 C44 138.3(3) . . . . no
C28 C27 C45 C46 0.2(4) . . . . no
C26 C27 C28 C11 0.0(3) . . . . no
C26 C27 C28 C29 143.6(2) . . . . no
C45 C27 C28 C11 -143.5(2) . . . . no
C27 C28 C29 C47 -0.1(3) . . . . no
C11 C28 C29 C30 1.5(4) . . . . no
C11 C28 C29 C47 139.5(2) . . . . no
C27 C28 C29 C30 -138.1(2) . . . . no
C28 C29 C30 C13 -0.2(4) . . . . no
C28 C29 C30 C31 142.3(2) . . . . no
C47 C29 C30 C13 -142.3(2) . . . . no
C30 C29 C47 C46 141.9(2) . . . . no
C30 C29 C47 C48 0.0(2) . . . . no
C28 C29 C47 C48 -142.1(2) . . . . no
C47 C29 C30 C31 0.2(3) . . . . no
C28 C29 C47 C46 -0.3(4) . . . . no
C13 C30 C31 C48 142.0(2) . . . . no
C13 C30 C31 C32 -0.5(4) . . . . no
C29 C30 C31 C32 -143.0(2) . . . . no
C29 C30 C31 C48 -0.4(2) . . . . no
C30 C31 C32 C15 0.1(4) . . . . no
C30 C31 C48 C47 0.4(2) . . . . no
C30 C31 C48 C49 -142.5(2) . . . . no
C32 C31 C48 C47 142.7(2) . . . . no
C32 C31 C48 C49 -0.2(4) . . . . no
C30 C31 C32 C33 137.9(2) . . . . no
C48 C31 C32 C15 -137.8(2) . . . . no
C48 C31 C32 C33 -0.1(4) . . . . no
C31 C32 C33 C50 0.3(4) . . . . no
C31 C32 C33 C34 -142.1(2) . . . . no
C15 C32 C33 C34 0.1(3) . . . . no
C15 C32 C33 C50 142.5(2) . . . . no
C32 C33 C34 C16 -0.5(3) . . . . no
C32 C33 C34 C35 142.9(2) . . . . no
C50 C33 C34 C16 -142.9(2) . . . . no
C50 C33 C34 C35 0.5(4) . . . . no
C34 C33 C50 C51 -0.4(4) . . . . no
C32 C33 C50 C49 -0.3(4) . . . . no
C32 C33 C50 C51 -138.5(2) . . . . no
C34 C33 C50 C49 137.8(2) . . . . no
C16 C34 C35 C36 1.0(4) . . . . no
C16 C34 C35 C52 138.3(3) . . . . no
C33 C34 C35 C36 -137.9(3) . . . . no
C33 C34 C35 C52 -0.6(4) . . . . no
C52 C35 C36 C37 0.7(3) . . . . no
C34 C35 C52 C51 0.5(4) . . . . no
C52 C35 C36 C18 -142.7(2) . . . . no
C36 C35 C52 C51 142.4(2) . . . . no
C36 C35 C52 C53 -0.6(3) . . . . no
C34 C35 C52 C53 -142.5(2) . . . . no
C34 C35 C36 C18 -0.7(4) . . . . no
C34 C35 C36 C37 142.7(2) . . . . no
C35 C36 C37 C53 -0.5(3) . . . . no
C18 C36 C37 C38 -0.1(4) . . . . no
C18 C36 C37 C53 142.7(2) . . . . no
C35 C36 C37 C38 -143.3(2) . . . . no
C36 C37 C38 C20 0.0(4) . . . . no
C36 C37 C38 C39 138.2(2) . . . . no
C53 C37 C38 C20 -138.5(2) . . . . no
C38 C37 C53 C52 143.0(2) . . . . no
C38 C37 C53 C54 1.0(4) . . . . no
C53 C37 C38 C39 -0.4(4) . . . . no
C36 C37 C53 C52 0.1(3) . . . . no
C36 C37 C53 C54 -141.8(2) . . . . no
C20 C38 C39 C22 0.0(3) . . . . no
C20 C38 C39 C40 142.4(2) . . . . no
C37 C38 C39 C22 -142.3(2) . . . . no
C37 C38 C39 C40 0.1(4) . . . . no
C38 C39 C40 C41 -137.8(2) . . . . no
C22 C39 C40 C41 0.0(4) . . . . no
C22 C39 C40 C54 137.3(3) . . . . no
C38 C39 C40 C54 -0.4(4) . . . . no
C39 C40 C41 C42 -0.1(4) . . . . no
C39 C40 C41 C60 142.5(2) . . . . no
C39 C40 C54 C55 -142.6(2) . . . . no
C41 C40 C54 C53 142.9(2) . . . . no
C41 C40 C54 C55 -0.9(3) . . . . no
C39 C40 C54 C53 1.1(4) . . . . no
C54 C40 C41 C42 -141.9(2) . . . . no
C54 C40 C41 C60 0.7(3) . . . . no
C40 C41 C42 C43 138.0(2) . . . . no
C40 C41 C60 C55 -0.2(3) . . . . no
C60 C41 C42 C23 -137.8(2) . . . . no
C60 C41 C42 C43 0.1(4) . . . . no
C40 C41 C42 C23 0.2(4) . . . . no
C42 C41 C60 C59 -0.2(4) . . . . no
C40 C41 C60 C59 -142.8(2) . . . . no
C42 C41 C60 C55 142.3(2) . . . . no
C23 C42 C43 C25 -0.1(3) . . . . no
C23 C42 C43 C44 142.3(2) . . . . no
C41 C42 C43 C25 -142.4(2) . . . . no
C41 C42 C43 C44 0.0(4) . . . . no
C42 C43 C44 C59 0.1(4) . . . . no
C42 C43 C44 C45 -138.2(3) . . . . no
C25 C43 C44 C45 -0.2(4) . . . . no
C25 C43 C44 C59 138.0(3) . . . . no
C43 C44 C45 C27 0.8(4) . . . . no
C43 C44 C45 C46 143.1(2) . . . . no
C59 C44 C45 C27 -141.8(2) . . . . no
C59 C44 C45 C46 0.5(3) . . . . no
C45 C44 C59 C60 142.5(2) . . . . no
C43 C44 C59 C58 -143.3(2) . . . . no
C43 C44 C59 C60 -0.2(4) . . . . no
C45 C44 C59 C58 -0.5(3) . . . . no
C27 C45 C46 C47 -0.5(4) . . . . no
C27 C45 C46 C58 142.2(2) . . . . no
C44 C45 C46 C47 -143.0(2) . . . . no
C44 C45 C46 C58 -0.3(3) . . . . no
C58 C46 C47 C48 -0.5(4) . . . . no
C45 C46 C58 C57 -142.1(2) . . . . no
C58 C46 C47 C29 -137.6(2) . . . . no
C47 C46 C58 C57 0.4(4) . . . . no
C47 C46 C58 C59 142.5(2) . . . . no
C45 C46 C58 C59 0.0(3) . . . . no
C45 C46 C47 C29 0.5(4) . . . . no
C45 C46 C47 C48 137.6(2) . . . . no
C46 C47 C48 C49 0.4(3) . . . . no
C29 C47 C48 C31 -0.3(2) . . . . no
C29 C47 C48 C49 142.6(2) . . . . no
C46 C47 C48 C31 -142.4(2) . . . . no
C31 C48 C49 C50 0.2(4) . . . . no
C31 C48 C49 C57 138.5(2) . . . . no
C47 C48 C49 C50 -138.5(2) . . . . no
C47 C48 C49 C57 -0.2(4) . . . . no
C57 C49 C50 C33 -142.8(2) . . . . no
C57 C49 C50 C51 -0.1(3) . . . . no
C48 C49 C57 C58 0.1(4) . . . . no
C50 C49 C57 C56 0.2(3) . . . . no
C48 C49 C57 C56 -142.6(2) . . . . no
C48 C49 C50 C33 0.0(4) . . . . no
C48 C49 C50 C51 142.7(2) . . . . no
C50 C49 C57 C58 142.9(2) . . . . no
C49 C50 C51 C52 -142.2(2) . . . . no
C33 C50 C51 C52 0.3(4) . . . . no
C33 C50 C51 C56 142.6(2) . . . . no
C49 C50 C51 C56 0.0(3) . . . . no
C50 C51 C52 C35 -0.4(4) . . . . no
C50 C51 C52 C53 138.4(3) . . . . no
C50 C51 C56 C57 0.1(3) . . . . no
C52 C51 C56 C55 -0.2(4) . . . . no
C52 C51 C56 C57 142.1(2) . . . . no
C50 C51 C56 C55 -142.2(2) . . . . no
C56 C51 C52 C35 -138.1(3) . . . . no
C56 C51 C52 C53 0.7(4) . . . . no
C35 C52 C53 C37 0.3(3) . . . . no
C35 C52 C53 C54 142.4(2) . . . . no
C51 C52 C53 C37 -143.0(2) . . . . no
C51 C52 C53 C54 -0.8(4) . . . . no
C52 C53 C54 C55 0.5(4) . . . . no
C37 C53 C54 C40 -1.4(4) . . . . no
C37 C53 C54 C55 137.9(2) . . . . no
C52 C53 C54 C40 -138.9(2) . . . . no
C40 C54 C55 C56 143.7(2) . . . . no
C40 C54 C55 C60 0.8(3) . . . . no
C53 C54 C55 C56 0.0(4) . . . . no
C53 C54 C55 C60 -143.0(2) . . . . no
C60 C55 C56 C51 138.0(3) . . . . no
C60 C55 C56 C57 0.0(4) . . . . no
C54 C55 C60 C59 142.1(2) . . . . no
C56 C55 C60 C41 -142.8(2) . . . . no
C54 C55 C60 C41 -0.4(3) . . . . no
C54 C55 C56 C51 -0.1(4) . . . . no
C54 C55 C56 C57 -138.1(3) . . . . no
C56 C55 C60 C59 -0.4(4) . . . . no
C55 C56 C57 C49 142.4(2) . . . . no
C51 C56 C57 C49 -0.2(3) . . . . no
C51 C56 C57 C58 -142.5(2) . . . . no
C55 C56 C57 C58 0.1(4) . . . . no
C49 C57 C58 C46 -0.2(4) . . . . no
C49 C57 C58 C59 -137.9(2) . . . . no
C56 C57 C58 C59 0.2(4) . . . . no
C56 C57 C58 C46 137.9(2) . . . . no
C57 C58 C59 C44 142.7(2) . . . . no
C57 C58 C59 C60 -0.6(4) . . . . no
C46 C58 C59 C60 -143.0(2) . . . . no
C46 C58 C59 C44 0.4(3) . . . . no
C44 C59 C60 C41 0.3(4) . . . . no
C44 C59 C60 C55 -138.1(3) . . . . no
C58 C59 C60 C41 139.1(3) . . . . no
C58 C59 C60 C55 0.7(4) . . . . no
C2 C61 C62 C63 -123.3(2) . . . . no
C68 C61 C62 C63 93.2(3) . . . . no
C68 C61 C62 C67 -84.2(3) . . . . no
C2 C61 C62 C67 59.2(3) . . . . no
C1 C61 C62 C63 -49.3(3) . . . . no
C1 C61 C62 C67 133.3(2) . . . . no
C62 C61 C68 C69 78.8(3) . . . . no
C1 C61 C68 C69 -138.5(2) . . . . no
C2 C61 C68 C69 -65.0(3) . . . . no
C67 C62 C63 C64 -0.4(4) . . . . no
C61 C62 C63 C64 -177.9(2) . . . . no
C61 C62 C67 C66 177.0(2) . . . . no
C63 C62 C67 C66 -0.4(4) . . . . no
C62 C63 C64 C65 0.7(4) . . . . no
C63 C64 C65 C66 -0.2(4) . . . . no
C64 C65 C66 C67 -0.6(4) . . . . no
C65 C66 C67 C62 0.9(4) . . . . no
C61 C68 C69 C70 174.8(2) . . . . no
C68 C69 C70 C71 -61.0(3) . . . . no
C69 C70 C71 O1 -37.1(4) . . . . no
C69 C70 C71 O2 143.8(2) . . . . no
Cl1 C73 C74 Cl2 0.6(3) . . . . no
Cl1 C73 C74 C75 -179.5(2) . . . . no
C78 C73 C74 Cl2 179.7(2) . . . . no
C78 C73 C74 C75 -0.4(4) . . . . no
Cl1 C73 C78 C77 178.5(2) . . . . no
C74 C73 C78 C77 -0.7(4) . . . . no
Cl2 C74 C75 C76 -179.2(2) . . . . no
C73 C74 C75 C76 0.8(4) . . . . no
C74 C75 C76 C77 -0.3(4) . . . . no
C75 C76 C77 C78 -0.8(4) . . . . no
C76 C77 C78 C73 1.2(4) . . . . no
