#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/22/1512289.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_1512289
loop_
_publ_author_name
'Hou, Hui-Lei'
'Li, Zong-Jun'
'Li, Shu-Hui'
'Chen, Si'
'Gao, Xiang'
_publ_section_title
;
 Hydroxide-Initiated Conversion of Aromatic Nitriles to Imidazolines:
 Fullerenes vs TCNE
;
_journal_issue                   18
_journal_name_full               'Organic Letters'
_journal_page_first              4646
_journal_paper_doi               10.1021/ol401834j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C84 H10 N2 O, 0.5(C6 H14), C S2'
_chemical_formula_sum            'C88 H17 N2 O S2'
_chemical_formula_weight         1182.16
_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                 97.8910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8362(7)
_cell_length_b                   10.8377(5)
_cell_length_c                   24.6817(11)
_cell_measurement_reflns_used    9341
_cell_measurement_temperature    191(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.06
_cell_volume                     4725.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      191(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25534
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.9609
_exptl_absorpt_correction_T_min  0.9506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2396
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.848
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         9341
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1226P)²+7.4287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2349
_reflns_number_gt                6575
_reflns_number_total             9341
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol401834j_si_003.cif
_cod_data_source_block           1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1512289
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
O1 O 0.71879(15) 0.6335(3) 0.07080(13) 0.0462(8) Uani 1 1 d .
N1 N 0.83025(16) 0.7264(3) 0.06376(12) 0.0285(7) Uani 1 1 d .
N2 N 0.95038(17) 0.7903(3) 0.05778(12) 0.0296(7) Uani 1 1 d .
C1 C 0.87567(19) 0.6384(3) 0.10141(14) 0.0268(7) Uani 1 1 d .
C2 C 0.9592(2) 0.6898(3) 0.09869(14) 0.0272(7) Uani 1 1 d .
C3 C 1.0009(2) 0.7346(3) 0.15346(15) 0.0301(8) Uani 1 1 d .
C4 C 0.9668(2) 0.7473(3) 0.19952(15) 0.0314(8) Uani 1 1 d .
C5 C 0.8907(2) 0.6982(3) 0.20171(15) 0.0306(8) Uani 1 1 d .
C6 C 0.85198(19) 0.6378(3) 0.15855(15) 0.0271(7) Uani 1 1 d .
C7 C 0.81215(19) 0.5270(3) 0.16718(16) 0.0307(8) Uani 1 1 d .
C8 C 0.8212(2) 0.4430(3) 0.12372(15) 0.0312(8) Uani 1 1 d .
C9 C 0.86580(19) 0.5005(3) 0.08724(14) 0.0277(8) Uani 1 1 d .
C10 C 0.9190(2) 0.4329(3) 0.06585(14) 0.0282(8) Uani 1 1 d .
C11 C 0.9953(2) 0.4816(3) 0.06350(14) 0.0299(8) Uani 1 1 d .
C12 C 1.0156(2) 0.5960(3) 0.08321(14) 0.0291(8) Uani 1 1 d .
C13 C 1.0882(2) 0.6141(4) 0.11564(15) 0.0320(8) Uani 1 1 d .
C14 C 1.0786(2) 0.6994(3) 0.15888(16) 0.0320(8) Uani 1 1 d .
C15 C 1.1210(2) 0.6845(3) 0.21019(16) 0.0348(9) Uani 1 1 d .
C16 C 1.0857(2) 0.7004(3) 0.25829(16) 0.0352(9) Uani 1 1 d .
C17 C 1.0095(2) 0.7301(3) 0.25294(16) 0.0351(9) Uani 1 1 d .
C18 C 0.9610(2) 0.6723(3) 0.28793(15) 0.0362(9) Uani 1 1 d .
C19 C 0.8884(2) 0.6529(3) 0.25681(16) 0.0341(9) Uani 1 1 d .
C20 C 0.8434(2) 0.5504(4) 0.26708(16) 0.0354(9) Uani 1 1 d .
C21 C 0.8038(2) 0.4846(4) 0.22030(16) 0.0356(9) Uani 1 1 d .
C22 C 0.7884(2) 0.3566(4) 0.22542(18) 0.0394(10) Uani 1 1 d .
C23 C 0.7979(2) 0.2726(4) 0.18215(17) 0.0365(9) Uani 1 1 d .
C24 C 0.8219(2) 0.3135(4) 0.13282(16) 0.0357(9) Uani 1 1 d .
C25 C 0.8765(2) 0.2395(3) 0.10841(16) 0.0348(9) Uani 1 1 d .
C26 C 0.9266(2) 0.3022(3) 0.07750(15) 0.0348(9) Uani 1 1 d .
C27 C 1.0050(2) 0.2697(4) 0.08251(15) 0.0351(9) Uani 1 1 d .
C28 C 1.0477(2) 0.3789(4) 0.07415(14) 0.0332(8) Uani 1 1 d .
C29 C 1.1180(2) 0.3969(4) 0.10401(15) 0.0350(9) Uani 1 1 d .
C30 C 1.1391(2) 0.5176(4) 0.12518(16) 0.0348(9) Uani 1 1 d .
C31 C 1.1820(2) 0.5012(4) 0.17914(17) 0.0354(9) Uani 1 1 d .
C32 C 1.1731(2) 0.5817(4) 0.22020(16) 0.0356(9) Uani 1 1 d .
C33 C 1.1696(2) 0.5365(4) 0.27529(15) 0.0341(9) Uani 1 1 d .
C34 C 1.1158(2) 0.6091(3) 0.29851(16) 0.0367(9) Uani 1 1 d .
C35 C 1.0705(2) 0.5579(4) 0.33558(15) 0.0356(9) Uani 1 1 d .
C36 C 0.9907(3) 0.5906(4) 0.33068(15) 0.0377(9) Uani 1 1 d .
C37 C 0.9387(3) 0.5043(4) 0.34735(15) 0.0397(10) Uani 1 1 d .
C38 C 0.8660(2) 0.4845(4) 0.31608(16) 0.0389(10) Uani 1 1 d .
C39 C 0.8459(2) 0.3557(4) 0.32103(17) 0.0400(10) Uani 1 1 d .
C40 C 0.8081(2) 0.2938(4) 0.27692(18) 0.0392(10) Uani 1 1 d .
C41 C 0.8291(2) 0.1689(4) 0.26550(18) 0.0410(10) Uani 1 1 d .
C42 C 0.8233(2) 0.1565(4) 0.20648(19) 0.0417(10) Uani 1 1 d .
C43 C 0.8754(2) 0.0868(3) 0.18373(17) 0.0388(10) Uani 1 1 d .
C44 C 0.9046(2) 0.1297(3) 0.13533(17) 0.0392(10) Uani 1 1 d .
C45 C 0.9827(2) 0.0975(3) 0.14042(16) 0.0381(9) Uani 1 1 d .
C46 C 1.0356(2) 0.1741(3) 0.11829(16) 0.0355(9) Uani 1 1 d .
C47 C 1.1101(2) 0.1945(4) 0.15041(16) 0.0364(9) Uani 1 1 d .
C48 C 1.1481(2) 0.3058(4) 0.14423(16) 0.0376(9) Uani 1 1 d .
C49 C 1.1879(2) 0.3697(4) 0.19038(16) 0.0357(9) Uani 1 1 d .
C50 C 1.18987(19) 0.3230(4) 0.24391(16) 0.0342(9) Uani 1 1 d .
C51 C 1.1806(2) 0.4095(4) 0.28806(16) 0.0341(9) Uani 1 1 d .
C52 C 1.1467(2) 0.3660(4) 0.33306(15) 0.0336(8) Uani 1 1 d .
C53 C 1.0929(2) 0.4387(4) 0.35663(15) 0.0356(9) Uani 1 1 d .
C54 C 1.0393(2) 0.3558(4) 0.37676(15) 0.0369(9) Uani 1 1 d .
C55 C 0.9643(3) 0.3871(4) 0.37232(15) 0.0392(10) Uani 1 1 d .
C56 C 0.9066(2) 0.2957(4) 0.35644(16) 0.0398(10) Uani 1 1 d .
C57 C 0.9269(2) 0.1748(4) 0.34575(16) 0.0382(9) Uani 1 1 d .
C58 C 0.8872(2) 0.1110(4) 0.29917(18) 0.0411(10) Uani 1 1 d .
C59 C 0.9418(2) 0.0370(3) 0.27510(17) 0.0384(9) Uani 1 1 d .
C60 C 0.9362(2) 0.0258(3) 0.21891(18) 0.0403(10) Uani 1 1 d .
C61 C 1.0023(2) 0.0340(3) 0.19170(17) 0.0379(9) Uani 1 1 d .
C62 C 1.0730(2) 0.0525(3) 0.22195(17) 0.0375(9) Uani 1 1 d .
C63 C 1.1261(2) 0.1368(4) 0.20292(16) 0.0357(9) Uani 1 1 d .
C64 C 1.1648(2) 0.1997(4) 0.24840(16) 0.0341(9) Uani 1 1 d .
C65 C 1.1358(2) 0.1563(3) 0.29656(16) 0.0328(8) Uani 1 1 d .
C66 C 1.1270(2) 0.2375(3) 0.33839(15) 0.0325(8) Uani 1 1 d .
C67 C 1.0609(2) 0.2306(4) 0.36603(15) 0.0339(8) Uani 1 1 d .
C68 C 1.0059(2) 0.1421(4) 0.35075(16) 0.0362(9) Uani 1 1 d .
C69 C 1.0151(2) 0.0564(3) 0.30715(16) 0.0355(9) Uani 1 1 d .
C70 C 1.0794(2) 0.0638(3) 0.28057(16) 0.0347(9) Uani 1 1 d .
C71 C 0.8804(2) 0.8049(3) 0.04043(14) 0.0275(7) Uani 1 1 d .
C72 C 0.85628(19) 0.8949(3) -0.00356(14) 0.0257(7) Uani 1 1 d .
C73 C 0.7985(2) 0.8703(3) -0.04613(14) 0.0274(7) Uani 1 1 d .
H73A H 0.7722 0.7939 -0.0473 0.033 Uiso 1 1 calc R
C74 C 0.7794(2) 0.9566(4) -0.08653(15) 0.0325(8) Uani 1 1 d .
H74A H 0.7398 0.9398 -0.1155 0.039 Uiso 1 1 calc R
C75 C 0.8180(2) 1.0687(4) -0.08509(16) 0.0357(9) Uani 1 1 d .
H75A H 0.8039 1.1290 -0.1126 0.043 Uiso 1 1 calc R
C76 C 0.8766(2) 1.0922(3) -0.04395(15) 0.0329(8) Uani 1 1 d .
H76A H 0.9035 1.1680 -0.0435 0.039 Uiso 1 1 calc R
C77 C 0.8964(2) 1.0054(3) -0.00309(15) 0.0302(8) Uani 1 1 d .
H77A H 0.9371 1.0213 0.0251 0.036 Uiso 1 1 calc R
C78 C 0.7513(2) 0.7265(3) 0.06000(15) 0.0311(8) Uani 1 1 d .
C79 C 0.7091(2) 0.8432(3) 0.04548(14) 0.0290(8) Uani 1 1 d .
C80 C 0.6398(2) 0.8342(4) 0.01172(15) 0.0329(8) Uani 1 1 d .
H80A H 0.6211 0.7557 -0.0009 0.040 Uiso 1 1 calc R
C81 C 0.5985(2) 0.9394(4) -0.00336(16) 0.0384(9) Uani 1 1 d .
H81A H 0.5518 0.9337 -0.0269 0.046 Uiso 1 1 calc R
C82 C 0.6254(3) 1.0537(4) 0.01615(18) 0.0455(11) Uani 1 1 d .
H82A H 0.5977 1.1265 0.0053 0.055 Uiso 1 1 calc R
C83 C 0.6927(2) 1.0615(4) 0.05133(18) 0.0432(10) Uani 1 1 d .
H83A H 0.7099 1.1394 0.0657 0.052 Uiso 1 1 calc R
C84 C 0.7349(2) 0.9573(4) 0.06570(15) 0.0333(8) Uani 1 1 d .
H84A H 0.7815 0.9634 0.0893 0.040 Uiso 1 1 calc R
C85 C 0.8876(2) 0.8606(3) 0.39433(18) 0.0374(9) Uani 1 1 d U
H85A H 0.8448 0.9150 0.3982 0.056 Uiso 1 1 calc R
H85B H 0.8702 0.7748 0.3915 0.056 Uiso 1 1 calc R
H85C H 0.9093 0.8831 0.3613 0.056 Uiso 1 1 calc R
C86 C 0.9490(5) 0.8748(7) 0.4452(4) 0.119(3) Uani 1 1 d U
H86A H 0.9388 0.8058 0.4695 0.143 Uiso 1 1 calc R
H86B H 0.9970 0.8535 0.4315 0.143 Uiso 1 1 calc R
C87 C 0.9686(3) 0.9760(8) 0.4819(3) 0.103(2) Uani 1 1 d DU
H87A H 0.9540 1.0479 0.4580 0.123 Uiso 1 1 calc R
H87B H 0.9289 0.9707 0.5062 0.123 Uiso 1 1 calc R
S1 S 0.67105(10) 0.57993(17) -0.09139(8) 0.0845(6) Uani 1 1 d .
S2 S 0.73984(10) 0.3505(2) -0.02754(7) 0.0875(6) Uani 1 1 d .
C88 C 0.7076(3) 0.4624(5) -0.0554(3) 0.0685(16) Uani 1 1 d .
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'
S S 0.1246 0.1234 '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
C78 N1 C71 131.3(3) .
C78 N1 C1 119.9(3) .
C71 N1 C1 108.6(3) .
C71 N2 C2 109.2(3) .
N1 C1 C6 112.5(3) .
N1 C1 C9 116.3(3) .
C6 C1 C9 99.7(3) .
N1 C1 C2 100.4(3) .
C6 C1 C2 114.7(3) .
C9 C1 C2 114.0(3) .
N2 C2 C12 109.5(3) .
N2 C2 C3 111.3(3) .
C12 C2 C3 100.2(3) .
N2 C2 C1 105.8(3) .
C12 C2 C1 115.5(3) .
C3 C2 C1 114.5(3) .
C4 C3 C14 119.1(3) .
C4 C3 C2 123.3(3) .
C14 C3 C2 110.2(3) .
C3 C4 C17 120.6(4) .
C3 C4 C5 120.9(3) .
C17 C4 C5 107.2(3) .
C6 C5 C19 119.7(3) .
C6 C5 C4 121.4(3) .
C19 C5 C4 107.6(3) .
C5 C6 C7 120.0(3) .
C5 C6 C1 123.2(3) .
C7 C6 C1 110.4(3) .
C21 C7 C6 121.9(4) .
C21 C7 C8 121.6(3) .
C6 C7 C8 108.3(3) .
C24 C8 C9 122.6(4) .
C24 C8 C7 120.6(3) .
C9 C8 C7 109.0(3) .
C10 C9 C8 119.3(3) .
C10 C9 C1 123.1(3) .
C8 C9 C1 109.7(3) .
C9 C10 C26 120.1(3) .
C9 C10 C11 121.4(3) .
C26 C10 C11 107.3(3) .
C12 C11 C28 119.9(3) .
C12 C11 C10 121.1(3) .
C28 C11 C10 107.1(3) .
C11 C12 C13 119.9(3) .
C11 C12 C2 123.1(3) .
C13 C12 C2 110.2(3) .
C30 C13 C14 120.0(3) .
C30 C13 C12 120.7(4) .
C14 C13 C12 108.2(3) .
C15 C14 C3 121.1(4) .
C15 C14 C13 119.7(4) .
C3 C14 C13 108.3(3) .
C14 C15 C16 119.7(4) .
C14 C15 C32 120.0(4) .
C16 C15 C32 107.2(3) .
C17 C16 C15 119.1(3) .
C17 C16 C34 119.3(4) .
C15 C16 C34 108.8(4) .
C16 C17 C4 120.4(4) .
C16 C17 C18 120.1(4) .
C4 C17 C18 108.5(4) .
C36 C18 C19 121.6(4) .
C36 C18 C17 121.4(4) .
C19 C18 C17 108.4(3) .
C20 C19 C18 121.0(3) .
C20 C19 C5 121.6(4) .
C18 C19 C5 108.3(3) .
C19 C20 C38 116.7(4) .
C19 C20 C21 118.0(3) .
C38 C20 C21 118.7(4) .
C7 C21 C22 116.4(4) .
C7 C21 C20 118.3(3) .
C22 C21 C20 119.1(4) .
C21 C22 C23 120.7(4) .
C21 C22 C40 120.8(4) .
C23 C22 C40 108.6(4) .
C24 C23 C22 121.5(4) .
C24 C23 C42 121.1(4) .
C22 C23 C42 107.9(4) .
C23 C24 C8 116.6(4) .
C23 C24 C25 118.8(3) .
C8 C24 C25 118.0(3) .
C44 C25 C26 116.3(4) .
C44 C25 C24 118.7(4) .
C26 C25 C24 117.7(3) .
C25 C26 C27 120.9(4) .
C25 C26 C10 121.6(4) .
C27 C26 C10 108.8(3) .
C46 C27 C26 121.4(4) .
C46 C27 C28 121.6(4) .
C26 C27 C28 108.5(3) .
C29 C28 C27 120.1(4) .
C29 C28 C11 120.2(4) .
C27 C28 C11 108.4(3) .
C28 C29 C30 119.8(3) .
C28 C29 C48 119.6(4) .
C30 C29 C48 108.4(3) .
C13 C30 C29 119.5(3) .
C13 C30 C31 119.9(4) .
C29 C30 C31 107.5(3) .
C32 C31 C49 119.9(4) .
C32 C31 C30 120.2(4) .
C49 C31 C30 108.1(4) .
C31 C32 C15 120.2(3) .
C31 C32 C33 120.3(4) .
C15 C32 C33 108.0(4) .
C34 C33 C51 121.8(4) .
C34 C33 C32 108.0(3) .
C51 C33 C32 120.8(4) .
C35 C34 C33 121.4(3) .
C35 C34 C16 121.3(4) .
C33 C34 C16 107.9(3) .
C34 C35 C53 115.7(4) .
C34 C35 C36 119.3(4) .
C53 C35 C36 118.1(4) .
C37 C36 C18 115.8(4) .
C37 C36 C35 119.1(4) .
C18 C36 C35 118.2(4) .
C36 C37 C38 121.5(4) .
C36 C37 C55 121.3(4) .
C38 C37 C55 107.7(4) .
C20 C38 C37 121.0(4) .
C20 C38 C39 120.9(4) .
C37 C38 C39 108.4(4) .
C40 C39 C56 120.2(4) .
C40 C39 C38 120.2(4) .
C56 C39 C38 108.1(4) .
C39 C40 C22 120.1(4) .
C39 C40 C41 120.0(4) .
C22 C40 C41 108.0(4) .
C58 C41 C40 120.1(4) .
C58 C41 C42 120.3(4) .
C40 C41 C42 107.3(3) .
C43 C42 C23 120.1(4) .
C43 C42 C41 120.1(4) .
C23 C42 C41 108.2(4) .
C42 C43 C44 120.0(4) .
C42 C43 C60 119.7(4) .
C44 C43 C60 108.5(4) .
C25 C44 C45 121.6(4) .
C25 C44 C43 120.9(4) .
C45 C44 C43 107.9(4) .
C46 C45 C44 121.0(4) .
C46 C45 C61 121.5(4) .
C44 C45 C61 108.1(4) .
C45 C46 C27 116.5(4) .
C45 C46 C47 118.7(4) .
C27 C46 C47 117.9(4) .
C48 C47 C63 115.7(4) .
C48 C47 C46 119.2(4) .
C63 C47 C46 118.5(4) .
C47 C48 C49 121.5(4) .
C47 C48 C29 121.4(4) .
C49 C48 C29 108.1(4) .
C50 C49 C48 121.1(4) .
C50 C49 C31 121.5(4) .
C48 C49 C31 107.9(3) .
C49 C50 C64 116.3(4) .
C49 C50 C51 118.5(4) .
C64 C50 C51 118.4(3) .
C52 C51 C33 115.9(4) .
C52 C51 C50 118.3(3) .
C33 C51 C50 118.8(3) .
C51 C52 C53 121.3(3) .
C51 C52 C66 121.8(4) .
C53 C52 C66 108.1(3) .
C52 C53 C35 121.4(4) .
C52 C53 C54 108.1(3) .
C35 C53 C54 121.4(4) .
C55 C54 C67 120.0(4) .
C55 C54 C53 120.1(4) .
C67 C54 C53 108.3(3) .
C54 C55 C56 120.2(4) .
C54 C55 C37 119.7(4) .
C56 C55 C37 108.3(4) .
C57 C56 C55 120.2(4) .
C57 C56 C39 120.0(4) .
C55 C56 C39 107.5(4) .
C56 C57 C58 119.4(4) .
C56 C57 C68 119.4(4) .
C58 C57 C68 108.5(4) .
C41 C58 C57 120.3(4) .
C41 C58 C59 119.6(4) .
C57 C58 C59 108.0(4) .
C60 C59 C69 119.8(4) .
C60 C59 C58 120.0(4) .
C69 C59 C58 107.6(4) .
C59 C60 C61 120.8(4) .
C59 C60 C43 120.4(4) .
C61 C60 C43 106.6(4) .
C62 C61 C60 120.0(4) .
C62 C61 C45 119.7(4) .
C60 C61 C45 108.9(4) .
C61 C62 C70 119.5(4) .
C61 C62 C63 120.4(4) .
C70 C62 C63 108.0(4) .
C64 C63 C47 121.6(4) .
C64 C63 C62 108.6(3) .
C47 C63 C62 120.9(4) .
C63 C64 C50 121.2(4) .
C63 C64 C65 107.9(4) .
C50 C64 C65 121.7(4) .
C66 C65 C70 120.2(4) .
C66 C65 C64 119.9(3) .
C70 C65 C64 108.6(3) .
C65 C66 C67 120.2(3) .
C65 C66 C52 119.5(3) .
C67 C66 C52 108.5(3) .
C68 C67 C66 120.0(4) .
C68 C67 C54 120.2(4) .
C66 C67 C54 107.1(3) .
C67 C68 C57 120.0(4) .
C67 C68 C69 119.9(4) .
C57 C68 C69 107.6(4) .
C70 C69 C59 119.3(4) .
C70 C69 C68 119.6(4) .
C59 C69 C68 108.3(3) .
C69 C70 C65 120.0(4) .
C69 C70 C62 120.6(4) .
C65 C70 C62 106.9(3) .
N2 C71 N1 115.8(3) .
N2 C71 C72 120.2(3) .
N1 C71 C72 124.0(3) .
C73 C72 C77 119.7(3) .
C73 C72 C71 122.6(3) .
C77 C72 C71 117.6(3) .
C74 C73 C72 120.1(3) .
C74 C73 H73A 120.0 .
C72 C73 H73A 120.0 .
C73 C74 C75 120.1(3) .
C73 C74 H74A 120.0 .
C75 C74 H74A 120.0 .
C76 C75 C74 120.1(3) .
C76 C75 H75A 119.9 .
C74 C75 H75A 119.9 .
C75 C76 C77 120.1(3) .
C75 C76 H76A 119.9 .
C77 C76 H76A 119.9 .
C76 C77 C72 119.8(3) .
C76 C77 H77A 120.1 .
C72 C77 H77A 120.1 .
O1 C78 N1 119.5(3) .
O1 C78 C79 121.2(3) .
N1 C78 C79 119.2(3) .
C84 C79 C80 120.0(3) .
C84 C79 C78 122.5(3) .
C80 C79 C78 117.4(3) .
C81 C80 C79 119.9(4) .
C81 C80 H80A 120.0 .
C79 C80 H80A 120.0 .
C80 C81 C82 119.7(4) .
C80 C81 H81A 120.1 .
C82 C81 H81A 120.1 .
C83 C82 C81 120.0(4) .
C83 C82 H82A 120.0 .
C81 C82 H82A 120.0 .
C84 C83 C82 120.6(4) .
C84 C83 H83A 119.7 .
C82 C83 H83A 119.7 .
C83 C84 C79 119.6(4) .
C83 C84 H84A 120.2 .
C79 C84 H84A 120.2 .
C86 C85 H85A 109.5 .
C86 C85 H85B 109.5 .
H85A C85 H85B 109.5 .
C86 C85 H85C 109.5 .
H85A C85 H85C 109.5 .
H85B C85 H85C 109.5 .
C87 C86 C85 132.0(7) .
C87 C86 H86A 104.3 .
C85 C86 H86A 104.3 .
C87 C86 H86B 104.3 .
C85 C86 H86B 104.3 .
H86A C86 H86B 105.6 .
C87 C87 C86 140.8(10) 3_776
C87 C87 H87A 101.8 3_776
C86 C87 H87A 101.8 .
C87 C87 H87B 101.8 3_776
C86 C87 H87B 101.8 .
H87A C87 H87B 104.7 .
S2 C88 S1 175.0(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C78 1.211(4) .
N1 C78 1.399(5) .
N1 C71 1.414(4) .
N1 C1 1.490(4) .
N2 C71 1.272(5) .
N2 C2 1.479(4) .
C1 C6 1.527(5) .
C1 C9 1.540(5) .
C1 C2 1.601(5) .
C2 C12 1.516(5) .
C2 C3 1.529(5) .
C3 C4 1.367(5) .
C3 C14 1.426(5) .
C4 C17 1.441(5) .
C4 C5 1.467(5) .
C5 C6 1.356(5) .
C5 C19 1.452(5) .
C6 C7 1.426(5) .
C7 C21 1.416(5) .
C7 C8 1.433(5) .
C8 C24 1.421(5) .
C8 C9 1.424(5) .
C9 C10 1.361(5) .
C10 C26 1.448(5) .
C10 C11 1.468(5) .
C11 C12 1.362(5) .
C11 C28 1.454(5) .
C12 C13 1.438(5) .
C13 C30 1.385(5) .
C13 C14 1.439(6) .
C14 C15 1.392(5) .
C15 C16 1.428(6) .
C15 C32 1.450(6) .
C16 C17 1.385(6) .
C16 C34 1.451(5) .
C17 C18 1.447(6) .
C18 C36 1.423(5) .
C18 C19 1.428(6) .
C19 C20 1.412(6) .
C20 C38 1.415(5) .
C20 C21 1.455(6) .
C21 C22 1.424(6) .
C22 C23 1.431(6) .
C22 C40 1.442(6) .
C23 C24 1.416(6) .
C23 C42 1.440(6) .
C24 C25 1.455(6) .
C25 C44 1.420(5) .
C25 C26 1.425(6) .
C26 C27 1.429(6) .
C27 C46 1.422(5) .
C27 C28 1.437(6) .
C28 C29 1.378(6) .
C29 C30 1.439(6) .
C29 C48 1.450(5) .
C30 C31 1.453(5) .
C31 C32 1.363(6) .
C31 C49 1.453(6) .
C32 C33 1.455(5) .
C33 C34 1.421(6) .
C33 C51 1.419(5) .
C34 C35 1.414(6) .
C35 C53 1.429(5) .
C35 C36 1.456(6) .
C36 C37 1.416(6) .
C37 C38 1.431(6) .
C37 C55 1.458(6) .
C38 C39 1.450(6) .
C39 C40 1.374(6) .
C39 C56 1.449(6) .
C40 C41 1.443(6) .
C41 C58 1.386(6) .
C41 C42 1.452(6) .
C42 C43 1.376(6) .
C43 C44 1.444(6) .
C43 C60 1.451(6) .
C44 C45 1.426(6) .
C45 C46 1.421(6) .
C45 C61 1.441(6) .
C46 C47 1.467(6) .
C47 C48 1.402(6) .
C47 C63 1.432(5) .
C48 C49 1.435(6) .
C49 C50 1.411(5) .
C50 C64 1.418(6) .
C50 C51 1.464(6) .
C51 C52 1.416(6) .
C52 C53 1.426(6) .
C52 C66 1.446(5) .
C53 C54 1.449(6) .
C54 C55 1.369(6) .
C54 C67 1.445(6) .
C55 C56 1.444(6) .
C56 C57 1.394(6) .
C57 C58 1.441(6) .
C57 C68 1.443(6) .
C58 C59 1.449(6) .
C59 C60 1.382(6) .
C59 C69 1.447(6) .
C60 C61 1.438(6) .
C61 C62 1.389(6) .
C62 C70 1.441(6) .
C62 C63 1.441(6) .
C63 C64 1.410(6) .
C64 C65 1.439(5) .
C65 C66 1.382(6) .
C65 C70 1.437(6) .
C66 C67 1.443(5) .
C67 C68 1.386(6) .
C68 C69 1.448(6) .
C69 C70 1.400(6) .
C71 C72 1.479(5) .
C72 C73 1.393(5) .
C72 C77 1.394(5) .
C73 C74 1.375(5) .
C73 H73A 0.9500 .
C74 C75 1.396(6) .
C74 H74A 0.9500 .
C75 C76 1.377(5) .
C75 H75A 0.9500 .
C76 C77 1.389(5) .
C76 H76A 0.9500 .
C77 H77A 0.9500 .
C78 C79 1.491(5) .
C79 C84 1.388(5) .
C79 C80 1.396(5) .
C80 C81 1.380(5) .
C80 H80A 0.9500 .
C81 C82 1.391(6) .
C81 H81A 0.9500 .
C82 C83 1.384(6) .
C82 H82A 0.9500 .
C83 C84 1.376(6) .
C83 H83A 0.9500 .
C84 H84A 0.9500 .
C85 C86 1.556(11) .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C86 C87 1.433(10) .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
C87 C87 1.433(9) 3_776
C87 H87A 0.9900 .
C87 H87B 0.9900 .
S1 C88 1.636(7) .
S2 C88 1.471(7) .
