#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/56/4115677.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_4115677
loop_
_publ_author_name
'Venkataramanarao G. Anand'
'Simi K. Pushpan'
'Sundararaman Venkatraman'
'Abhishek Dey'
'Tavarekere K. Chandrashekar'
'Bhavani S. Joshi'
'Raja Roy'
'Weijie Teng'
'Karin Ruhlandt Senge'
_publ_section_title
;
 34π Octaphyrin: First Structural Characterization of a Planar, Aromatic
 [1.0.1.0.1.0.1.0] Octaphyrin with Inverted Heterocyclic Rings
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8620
_journal_page_last               8621
_journal_paper_doi               10.1021/ja011265w
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C74 H66.5 Cl N4 S4'
_chemical_formula_weight         1175.50
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.0340(10)
_cell_angle_beta                 100.7120(10)
_cell_angle_gamma                107.4260(10)
_cell_formula_units_Z            4
_cell_length_a                   15.3559(4)
_cell_length_b                   21.8104(6)
_cell_length_c                   23.3825(6)
_cell_measurement_temperature    90(2)
_cell_volume                     7117.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      90(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36771
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.91
_diffrn_standards_decay_%        no
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.9013
_exptl_absorpt_correction_T_min  0.8519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'R. Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_description       block
_exptl_crystal_F_000             2478
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.497
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1492
_refine_ls_number_reflns         23793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1046P)²+2.8502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.1942
_reflns_number_gt                16661
_reflns_number_total             23793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja011265w.cif
_cod_data_source_block           sadp1
_cod_original_formula_sum        'C74 H66.50 Cl N4 S4'
_cod_database_code               4115677
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S 0.62959(6) -0.10842(4) 0.36344(4) 0.0246(2) Uani 1 1 d .
S2 S 0.61416(6) 0.09110(4) 0.38950(4) 0.0251(2) Uani 1 1 d .
S3 S 0.37678(6) 0.01609(4) 0.13589(4) 0.0205(2) Uani 1 1 d .
S4 S 0.63710(6) -0.02784(5) 0.17554(4) 0.0240(2) Uani 1 1 d .
S5 S 0.65491(7) -0.61479(4) -0.11543(4) 0.0245(2) Uani 1 1 d .
S6 S 0.62812(6) -0.42118(4) -0.11734(4) 0.0227(2) Uani 1 1 d .
S7 S 0.60805(6) -0.50725(4) 0.36246(4) 0.01880(19) Uani 1 1 d .
S8 S 0.35504(6) -0.45230(4) 0.33520(4) 0.0215(2) Uani 1 1 d .
N1 N 0.5009(2) -0.22701(14) 0.49550(12) 0.0225(6) Uani 1 1 d .
N2 N 0.59816(19) 0.22083(15) 0.41027(12) 0.0237(7) Uani 1 1 d .
H2A H 0.5846 0.1831 0.4210 0.028 Uiso 1 1 calc R
N3 N 0.79465(19) -0.04265(14) 0.01936(13) 0.0231(7) Uani 1 1 d .
N4 N 0.20876(19) 0.03767(14) 0.10307(13) 0.0225(6) Uani 1 1 d .
H4A H 0.2493 0.0207 0.0907 0.027 Uiso 1 1 calc R
N5 N 0.6248(2) -0.28990(14) -0.09757(13) 0.0245(7) Uani 1 1 d .
H5A H 0.6101 -0.3270 -0.0856 0.029 Uiso 1 1 calc R
N6 N 0.5221(2) -0.27535(15) -0.00434(13) 0.0270(7) Uani 1 1 d .
N7 N 0.20110(19) -0.45582(15) 0.49126(13) 0.0243(7) Uani 1 1 d .
N8 N 0.77853(19) -0.53322(14) 0.38674(12) 0.0218(6) Uani 1 1 d .
H8B H 0.7373 -0.5200 0.4023 0.026 Uiso 1 1 calc R
C1 C 0.6461(2) 0.02188(17) 0.36998(15) 0.0237(8) Uani 1 1 d .
C2 C 0.7017(2) 0.02974(18) 0.32975(16) 0.0250(8) Uani 1 1 d .
H2B H 0.7262 -0.0028 0.3141 0.030 Uiso 1 1 calc R
C3 C 0.7180(2) 0.09079(18) 0.31455(15) 0.0233(8) Uani 1 1 d .
H3A H 0.7543 0.1035 0.2871 0.028 Uiso 1 1 calc R
C4 C 0.6760(2) 0.13104(18) 0.34328(16) 0.0241(8) Uani 1 1 d .
C5 C 0.6831(2) 0.19609(17) 0.33564(15) 0.0227(8) Uani 1 1 d .
C6 C 0.6466(2) 0.23758(17) 0.36718(15) 0.0232(8) Uani 1 1 d .
C7 C 0.6544(2) 0.30437(18) 0.36346(15) 0.0255(8) Uani 1 1 d .
H7A H 0.6838 0.3278 0.3376 0.031 Uiso 1 1 calc R
C8 C 0.6122(2) 0.32698(18) 0.40341(16) 0.0260(8) Uani 1 1 d .
H8A H 0.6064 0.3696 0.4118 0.031 Uiso 1 1 calc R
C9 C 0.5769(2) 0.27272(17) 0.43150(15) 0.0229(8) Uani 1 1 d .
C10 C 0.4737(2) -0.27563(17) 0.52198(15) 0.0239(8) Uani 1 1 d .
C11 C 0.4988(3) -0.33204(19) 0.49777(16) 0.0299(9) Uani 1 1 d .
H11A H 0.4886 -0.3720 0.5107 0.036 Uiso 1 1 calc R
C12 C 0.5390(3) -0.31679(18) 0.45366(16) 0.0291(9) Uani 1 1 d .
H12A H 0.5617 -0.3442 0.4286 0.035 Uiso 1 1 calc R
C13 C 0.5412(2) -0.25043(17) 0.45138(15) 0.0232(8) Uani 1 1 d .
C14 C 0.5759(2) -0.21467(17) 0.41202(15) 0.0236(8) Uani 1 1 d .
C15 C 0.5814(2) -0.14791(18) 0.41470(16) 0.0246(8) Uani 1 1 d .
C16 C 0.5540(3) -0.1036(2) 0.45311(17) 0.0349(9) Uani 1 1 d .
H16A H 0.5248 -0.1151 0.4840 0.042 Uiso 1 1 calc R
C17 C 0.5740(3) -0.0416(2) 0.44107(17) 0.0345(9) Uani 1 1 d .
H17A H 0.5600 -0.0064 0.4632 0.041 Uiso 1 1 calc R
C18 C 0.6156(3) -0.03536(18) 0.39437(16) 0.0254(8) Uani 1 1 d .
C19 C 0.7350(2) 0.22087(17) 0.29139(15) 0.0220(8) Uani 1 1 d .
C20 C 0.8331(3) 0.25229(18) 0.30941(16) 0.0266(8) Uani 1 1 d .
C21 C 0.8795(3) 0.27717(18) 0.26800(17) 0.0288(9) Uani 1 1 d .
H21A H 0.9461 0.2981 0.2800 0.035 Uiso 1 1 calc R
C22 C 0.8318(3) 0.27231(18) 0.21001(17) 0.0284(9) Uani 1 1 d .
C23 C 0.7341(3) 0.24027(18) 0.19300(17) 0.0294(9) Uani 1 1 d .
H23A H 0.7003 0.2362 0.1533 0.035 Uiso 1 1 calc R
C24 C 0.6845(3) 0.21396(17) 0.23276(16) 0.0251(8) Uani 1 1 d .
C25 C 0.5789(3) 0.1807(2) 0.21279(17) 0.0343(9) Uani 1 1 d .
H25A H 0.5564 0.1809 0.1708 0.051 Uiso 1 1 calc R
H25B H 0.5493 0.2047 0.2379 0.051 Uiso 1 1 calc R
H25C H 0.5622 0.1349 0.2167 0.051 Uiso 1 1 calc R
C26 C 0.8869(3) 0.2604(2) 0.37275(17) 0.0357(10) Uani 1 1 d .
H26A H 0.9543 0.2831 0.3774 0.054 Uiso 1 1 calc R
H26B H 0.8771 0.2167 0.3811 0.054 Uiso 1 1 calc R
H26C H 0.8641 0.2868 0.4009 0.054 Uiso 1 1 calc R
C27 C 0.8817(3) 0.3027(2) 0.16667(19) 0.0435(11) Uani 1 1 d .
H27A H 0.9494 0.3235 0.1858 0.065 Uiso 1 1 calc R
H27B H 0.8563 0.3362 0.1552 0.065 Uiso 1 1 calc R
H27C H 0.8719 0.2680 0.1308 0.065 Uiso 1 1 calc R
C28 C 0.6068(3) -0.24899(17) 0.36147(16) 0.0244(8) Uani 1 1 d .
C29 C 0.5397(3) -0.28209(17) 0.30648(16) 0.0246(8) Uani 1 1 d .
C30 C 0.5683(3) -0.31256(18) 0.25951(17) 0.0287(8) Uani 1 1 d .
H30A H 0.5231 -0.3357 0.2224 0.034 Uiso 1 1 calc R
C31 C 0.6611(3) -0.31014(19) 0.26532(17) 0.0308(9) Uani 1 1 d .
C32 C 0.7249(3) -0.2787(2) 0.32066(18) 0.0347(9) Uani 1 1 d .
H32A H 0.7878 -0.2785 0.3257 0.042 Uiso 1 1 calc R
C33 C 0.7000(3) -0.24726(19) 0.36937(17) 0.0305(9) Uani 1 1 d .
C34 C 0.4384(3) -0.28514(19) 0.29777(16) 0.0296(9) Uani 1 1 d .
H34A H 0.4304 -0.2615 0.3350 0.044 Uiso 1 1 calc R
H34B H 0.3968 -0.3315 0.2874 0.044 Uiso 1 1 calc R
H34C H 0.4224 -0.2644 0.2653 0.044 Uiso 1 1 calc R
C35 C 0.7714(3) -0.2129(2) 0.42846(19) 0.0399(10) Uani 1 1 d .
H35A H 0.7413 -0.1941 0.4571 0.060 Uiso 1 1 calc R
H35B H 0.8232 -0.1772 0.4228 0.060 Uiso 1 1 calc R
H35C H 0.7962 -0.2448 0.4441 0.060 Uiso 1 1 calc R
C36 C 0.6906(3) -0.3420(2) 0.21299(19) 0.0422(11) Uani 1 1 d .
H36A H 0.7580 -0.3355 0.2252 0.063 Uiso 1 1 calc R
H36B H 0.6789 -0.3215 0.1795 0.063 Uiso 1 1 calc R
H36C H 0.6541 -0.3895 0.2003 0.063 Uiso 1 1 calc R
C37 C 0.5429(2) -0.01065(17) 0.13905(15) 0.0215(8) Uani 1 1 d .
C38 C 0.5500(2) -0.00481(18) 0.08148(16) 0.0268(8) Uani 1 1 d .
H38A H 0.5048 0.0050 0.0543 0.032 Uiso 1 1 calc R
C39 C 0.6304(2) -0.01481(18) 0.06764(16) 0.0261(8) Uani 1 1 d .
H39A H 0.6452 -0.0127 0.0302 0.031 Uiso 1 1 calc R
C40 C 0.6868(2) -0.02822(17) 0.11497(15) 0.0223(8) Uani 1 1 d .
C41 C 0.7725(2) -0.04293(17) 0.12098(16) 0.0225(8) Uani 1 1 d .
C42 C 0.8204(2) -0.05030(17) 0.07766(16) 0.0227(8) Uani 1 1 d .
C43 C 0.9038(2) -0.06949(19) 0.08456(17) 0.0281(8) Uani 1 1 d .
H43A H 0.9362 -0.0775 0.1197 0.034 Uiso 1 1 calc R
C44 C 0.9264(2) -0.07377(19) 0.03118(16) 0.0284(9) Uani 1 1 d .
H44A H 0.9773 -0.0857 0.0212 0.034 Uiso 1 1 calc R
C45 C 0.8570(2) -0.05636(17) -0.00797(16) 0.0232(8) Uani 1 1 d .
C46 C 0.1475(2) 0.05646(17) 0.07056(16) 0.0233(8) Uani 1 1 d .
C47 C 0.0903(2) 0.08052(17) 0.10583(16) 0.0253(8) Uani 1 1 d .
H47A H 0.0406 0.0959 0.0918 0.030 Uiso 1 1 calc R
C48 C 0.1219(2) 0.07659(18) 0.16232(16) 0.0242(8) Uani 1 1 d .
H48A H 0.0993 0.0889 0.1962 0.029 Uiso 1 1 calc R
C49 C 0.1972(2) 0.04980(17) 0.16095(15) 0.0208(7) Uani 1 1 d .
C50 C 0.3362(2) 0.01997(17) 0.20125(15) 0.0213(7) Uani 1 1 d .
C51 C 0.3943(2) 0.00542(18) 0.24517(16) 0.0256(8) Uani 1 1 d .
H51A H 0.3836 0.0045 0.2838 0.031 Uiso 1 1 calc R
C52 C 0.4705(2) -0.00790(18) 0.22771(16) 0.0250(8) Uani 1 1 d .
H52A H 0.5163 -0.0191 0.2530 0.030 Uiso 1 1 calc R
C53 C 0.4719(2) -0.00311(17) 0.17006(16) 0.0231(8) Uani 1 1 d .
C54 C 0.2557(2) 0.03967(17) 0.20810(15) 0.0216(8) Uani 1 1 d .
C55 C 0.2398(2) 0.05097(18) 0.26955(16) 0.0238(8) Uani 1 1 d .
C56 C 0.3054(3) 0.1052(2) 0.31536(17) 0.0322(9) Uani 1 1 d .
C57 C 0.2920(3) 0.1128(2) 0.37238(18) 0.0418(11) Uani 1 1 d .
H57A H 0.3365 0.1486 0.4035 0.050 Uiso 1 1 calc R
C58 C 0.2157(3) 0.0703(3) 0.38635(19) 0.0477(12) Uani 1 1 d .
C59 C 0.1518(3) 0.0191(2) 0.34082(17) 0.0383(10) Uani 1 1 d .
H59A H 0.0990 -0.0101 0.3496 0.046 Uiso 1 1 calc R
C60 C 0.1613(2) 0.00823(19) 0.28222(16) 0.0282(8) Uani 1 1 d .
C61 C 0.0874(3) -0.04978(19) 0.23581(16) 0.0292(9) Uani 1 1 d .
H61A H 0.1025 -0.0513 0.1968 0.044 Uiso 1 1 calc R
H61B H 0.0255 -0.0448 0.2328 0.044 Uiso 1 1 calc R
H61C H 0.0860 -0.0910 0.2476 0.044 Uiso 1 1 calc R
C62 C 0.3882(3) 0.1541(2) 0.30269(19) 0.0383(10) Uani 1 1 d .
H62A H 0.4253 0.1879 0.3397 0.057 Uiso 1 1 calc R
H62B H 0.3652 0.1754 0.2725 0.057 Uiso 1 1 calc R
H62C H 0.4280 0.1307 0.2876 0.057 Uiso 1 1 calc R
C63 C 0.2027(4) 0.0802(4) 0.4495(2) 0.081(2) Uani 1 1 d .
H63A H 0.1460 0.0452 0.4507 0.121 Uiso 1 1 calc R
H63B H 0.1958 0.1235 0.4617 0.121 Uiso 1 1 calc R
H63C H 0.2579 0.0784 0.4771 0.121 Uiso 1 1 calc R
C64 C 0.8102(3) -0.05096(19) 0.18240(17) 0.0271(8) Uani 1 1 d .
C65 C 0.7821(3) -0.1136(2) 0.19468(19) 0.0347(10) Uani 1 1 d .
C66 C 0.8115(3) -0.1185(3) 0.2535(2) 0.0458(12) Uani 1 1 d .
H66A H 0.7916 -0.1606 0.2624 0.055 Uiso 1 1 calc R
C67 C 0.8685(3) -0.0641(3) 0.2989(2) 0.0459(12) Uani 1 1 d .
C68 C 0.8970(3) -0.0028(3) 0.28541(18) 0.0396(11) Uani 1 1 d .
H68A H 0.9374 0.0349 0.3162 0.047 Uiso 1 1 calc R
C69 C 0.8677(2) 0.0048(2) 0.22768(16) 0.0295(9) Uani 1 1 d .
C70 C 0.8969(3) 0.0729(2) 0.21484(18) 0.0349(9) Uani 1 1 d .
H70A H 0.8707 0.0690 0.1723 0.052 Uiso 1 1 calc R
H70B H 0.9659 0.0918 0.2244 0.052 Uiso 1 1 calc R
H70C H 0.8729 0.1019 0.2395 0.052 Uiso 1 1 calc R
C71 C 0.7200(3) -0.1741(2) 0.1455(2) 0.0502(12) Uani 1 1 d .
H71A H 0.7074 -0.2133 0.1619 0.075 Uiso 1 1 calc R
H71B H 0.7521 -0.1800 0.1135 0.075 Uiso 1 1 calc R
H71C H 0.6603 -0.1683 0.1291 0.075 Uiso 1 1 calc R
C72 C 0.8984(3) -0.0707(3) 0.3627(2) 0.0670(17) Uani 1 1 d .
H72A H 0.9386 -0.0272 0.3888 0.101 Uiso 1 1 calc R
H72B H 0.9336 -0.1015 0.3630 0.101 Uiso 1 1 calc R
H72C H 0.8423 -0.0877 0.3774 0.101 Uiso 1 1 calc R
C73 C 0.6551(2) -0.49311(17) -0.13443(15) 0.0228(8) Uani 1 1 d .
C74 C 0.7131(2) -0.48859(18) -0.17301(15) 0.0237(8) Uani 1 1 d .
H74A H 0.7369 -0.5225 -0.1865 0.028 Uiso 1 1 calc R
C75 C 0.7331(2) -0.42846(17) -0.19025(15) 0.0219(8) Uani 1 1 d .
H75A H 0.7706 -0.4181 -0.2176 0.026 Uiso 1 1 calc R
C76 C 0.6934(2) -0.38556(17) -0.16385(15) 0.0211(7) Uani 1 1 d .
C77 C 0.7042(2) -0.32013(17) -0.17318(15) 0.0207(7) Uani 1 1 d .
C78 C 0.6723(2) -0.27620(17) -0.14129(15) 0.0231(8) Uani 1 1 d .
C79 C 0.6826(2) -0.20934(17) -0.14743(17) 0.0260(8) Uani 1 1 d .
H79A H 0.7119 -0.1879 -0.1744 0.031 Uiso 1 1 calc R
C80 C 0.6426(3) -0.18410(18) -0.10758(16) 0.0278(8) Uani 1 1 d .
H80A H 0.6385 -0.1409 -0.1002 0.033 Uiso 1 1 calc R
C81 C 0.6063(2) -0.23647(17) -0.07760(16) 0.0258(8) Uani 1 1 d .
C82 C 0.5546(3) -0.22909(18) -0.03257(17) 0.0277(8) Uani 1 1 d .
C83 C 0.5280(3) -0.17127(19) -0.01518(18) 0.0353(10) Uani 1 1 d .
H83A H 0.5444 -0.1319 -0.0291 0.042 Uiso 1 1 calc R
C84 C 0.4762(3) -0.18406(19) 0.02399(18) 0.0369(10) Uani 1 1 d .
H84A H 0.4479 -0.1559 0.0432 0.044 Uiso 1 1 calc R
C85 C 0.4716(3) -0.24944(18) 0.03152(16) 0.0293(9) Uani 1 1 d .
C86 C 0.4219(3) -0.28206(18) 0.06695(16) 0.0280(8) Uani 1 1 d .
C87 C 0.5778(3) -0.65408(18) -0.07627(16) 0.0275(8) Uani 1 1 d .
C88 C 0.5244(3) -0.61622(19) -0.06047(18) 0.0321(9) Uani 1 1 d .
H88A H 0.4777 -0.6293 -0.0392 0.039 Uiso 1 1 calc R
C89 C 0.5455(3) -0.55684(19) -0.07859(18) 0.0325(9) Uani 1 1 d .
H89A H 0.5147 -0.5257 -0.0708 0.039 Uiso 1 1 calc R
C90 C 0.6158(3) -0.54791(18) -0.10893(15) 0.0249(8) Uani 1 1 d .
C91 C 0.7527(2) -0.29843(17) -0.21998(16) 0.0238(8) Uani 1 1 d .
C92 C 0.6989(3) -0.30395(18) -0.27725(16) 0.0276(8) Uani 1 1 d .
C93 C 0.7448(3) -0.2764(2) -0.31769(18) 0.0370(10) Uani 1 1 d .
H93A H 0.7086 -0.2801 -0.3565 0.044 Uiso 1 1 calc R
C94 C 0.8415(3) -0.2440(2) -0.3032(2) 0.0389(10) Uani 1 1 d .
C95 C 0.8938(3) -0.2395(2) -0.24610(19) 0.0353(10) Uani 1 1 d .
H95A H 0.9603 -0.2178 -0.2355 0.042 Uiso 1 1 calc R
C96 C 0.8508(2) -0.26620(18) -0.20410(17) 0.0274(8) Uani 1 1 d .
C97 C 0.9088(3) -0.2579(2) -0.14197(18) 0.0367(10) Uani 1 1 d .
H97A H 0.8677 -0.2789 -0.1183 0.055 Uiso 1 1 calc R
H97B H 0.9398 -0.2106 -0.1225 0.055 Uiso 1 1 calc R
H97C H 0.9568 -0.2788 -0.1447 0.055 Uiso 1 1 calc R
C98 C 0.5929(3) -0.3359(2) -0.29399(17) 0.0341(9) Uani 1 1 d .
H98A H 0.5676 -0.3357 -0.3356 0.051 Uiso 1 1 calc R
H98B H 0.5664 -0.3109 -0.2673 0.051 Uiso 1 1 calc R
H98C H 0.5760 -0.3816 -0.2899 0.051 Uiso 1 1 calc R
C99 C 0.8876(3) -0.2116(3) -0.3472(2) 0.0589(14) Uani 1 1 d .
H99A H 0.8399 -0.2201 -0.3846 0.088 Uiso 1 1 calc R
H99B H 0.9362 -0.2299 -0.3556 0.088 Uiso 1 1 calc R
H99C H 0.9167 -0.1637 -0.3299 0.088 Uiso 1 1 calc R
C100 C 0.3595(3) -0.25229(18) 0.09463(17) 0.0300(9) Uani 1 1 d .
C101 C 0.3926(3) -0.21241(19) 0.15349(19) 0.0383(10) Uani 1 1 d .
C102 C 0.3310(4) -0.1853(2) 0.1772(2) 0.0489(12) Uani 1 1 d .
H10A H 0.3525 -0.1580 0.2169 0.059 Uiso 1 1 calc R
C103 C 0.2411(4) -0.1968(2) 0.1450(2) 0.0483(12) Uani 1 1 d .
C104 C 0.2109(3) -0.2354(2) 0.0865(2) 0.0470(12) Uani 1 1 d .
H10B H 0.1492 -0.2425 0.0636 0.056 Uiso 1 1 calc R
C105 C 0.2680(3) -0.2640(2) 0.0602(2) 0.0399(10) Uani 1 1 d .
C106 C 0.2338(3) -0.3034(2) -0.00427(19) 0.0457(11) Uani 1 1 d .
H10C H 0.2827 -0.3197 -0.0154 0.068 Uiso 1 1 calc R
H10D H 0.2200 -0.2749 -0.0303 0.068 Uiso 1 1 calc R
H10E H 0.1764 -0.3410 -0.0091 0.068 Uiso 1 1 calc R
C107 C 0.4919(3) -0.1963(2) 0.18886(19) 0.0448(11) Uani 1 1 d .
H10F H 0.5019 -0.1681 0.2287 0.067 Uiso 1 1 calc R
H10G H 0.5358 -0.1729 0.1679 0.067 Uiso 1 1 calc R
H10H H 0.5031 -0.2374 0.1931 0.067 Uiso 1 1 calc R
C108 C 0.1775(4) -0.1657(3) 0.1724(3) 0.0815(19) Uani 1 1 d .
H10I H 0.2106 -0.1403 0.2137 0.122 Uiso 1 1 calc R
H10J H 0.1199 -0.2006 0.1725 0.122 Uiso 1 1 calc R
H10K H 0.1610 -0.1361 0.1487 0.122 Uiso 1 1 calc R
C109 C 0.4416(2) -0.48179(17) 0.36497(14) 0.0198(7) Uani 1 1 d .
C110 C 0.4266(3) -0.50044(19) 0.41673(16) 0.0275(8) Uani 1 1 d .
H11B H 0.4659 -0.5189 0.4392 0.033 Uiso 1 1 calc R
C111 C 0.3479(3) -0.48976(19) 0.43339(16) 0.0284(9) Uani 1 1 d .
H11C H 0.3296 -0.4993 0.4684 0.034 Uiso 1 1 calc R
C112 C 0.3001(2) -0.46393(18) 0.39348(15) 0.0246(8) Uani 1 1 d .
C113 C 0.2170(2) -0.44501(17) 0.39106(16) 0.0238(8) Uani 1 1 d .
C114 C 0.1713(2) -0.44265(18) 0.43637(15) 0.0231(8) Uani 1 1 d .
C115 C 0.0899(2) -0.42181(19) 0.43623(16) 0.0271(8) Uani 1 1 d .
H11D H 0.0559 -0.4101 0.4041 0.033 Uiso 1 1 calc R
C116 C 0.0719(2) -0.42226(19) 0.49039(16) 0.0273(8) Uani 1 1 d .
H11E H 0.0229 -0.4110 0.5042 0.033 Uiso 1 1 calc R
C117 C 0.1430(2) -0.44355(18) 0.52353(15) 0.0235(8) Uani 1 1 d .
C118 C 0.8450(2) -0.55211(17) 0.41437(15) 0.0202(7) Uani 1 1 d .
C119 C 0.9007(2) -0.57034(19) 0.37441(16) 0.0268(8) Uani 1 1 d .
H11F H 0.9523 -0.5854 0.3843 0.032 Uiso 1 1 calc R
C120 C 0.8642(2) -0.56151(18) 0.32090(16) 0.0234(8) Uani 1 1 d .
H12B H 0.8851 -0.5689 0.2854 0.028 Uiso 1 1 calc R
C121 C 0.7864(2) -0.53836(17) 0.32804(15) 0.0205(7) Uani 1 1 d .
C122 C 0.7261(2) -0.52404(16) 0.28555(15) 0.0200(7) Uani 1 1 d .
C123 C 0.6466(2) -0.50651(17) 0.29683(15) 0.0212(7) Uani 1 1 d .
C124 C 0.5866(2) -0.48873(18) 0.25547(16) 0.0236(8) Uani 1 1 d .
H12C H 0.5959 -0.4848 0.2170 0.028 Uiso 1 1 calc R
C125 C 0.5113(2) -0.47719(17) 0.27583(15) 0.0223(8) Uani 1 1 d .
H12D H 0.4649 -0.4643 0.2530 0.027 Uiso 1 1 calc R
C126 C 0.5119(2) -0.48657(16) 0.33263(15) 0.0189(7) Uani 1 1 d .
C127 C 0.1836(2) -0.42416(18) 0.33598(15) 0.0232(8) Uani 1 1 d .
C128 C 0.1285(2) -0.4734(2) 0.28323(16) 0.0273(8) Uani 1 1 d .
C129 C 0.1040(3) -0.4536(2) 0.23112(16) 0.0318(9) Uani 1 1 d .
H12E H 0.0662 -0.4863 0.1956 0.038 Uiso 1 1 calc R
C130 C 0.1334(3) -0.3870(2) 0.22920(17) 0.0362(10) Uani 1 1 d .
C131 C 0.1850(3) -0.3399(2) 0.28232(17) 0.0334(9) Uani 1 1 d .
H13A H 0.2035 -0.2943 0.2821 0.040 Uiso 1 1 calc R
C132 C 0.2105(2) -0.35727(19) 0.33590(16) 0.0258(8) Uani 1 1 d .
C133 C 0.0964(3) -0.5458(2) 0.28331(17) 0.0337(9) Uani 1 1 d .
H13B H 0.1200 -0.5507 0.3236 0.051 Uiso 1 1 calc R
H13C H 0.1209 -0.5698 0.2545 0.051 Uiso 1 1 calc R
H13D H 0.0273 -0.5640 0.2720 0.051 Uiso 1 1 calc R
C134 C 0.2677(3) -0.3045(2) 0.39244(17) 0.0339(9) Uani 1 1 d .
H13E H 0.2805 -0.2607 0.3839 0.051 Uiso 1 1 calc R
H13F H 0.3275 -0.3112 0.4069 0.051 Uiso 1 1 calc R
H13G H 0.2323 -0.3074 0.4233 0.051 Uiso 1 1 calc R
C135 C 0.1093(3) -0.3669(3) 0.17104(19) 0.0523(13) Uani 1 1 d .
H13H H 0.0732 -0.4066 0.1386 0.078 Uiso 1 1 calc R
H13I H 0.1677 -0.3430 0.1614 0.078 Uiso 1 1 calc R
H13J H 0.0715 -0.3381 0.1755 0.078 Uiso 1 1 calc R
C136 C 0.7417(2) -0.52541(18) 0.22398(15) 0.0214(8) Uani 1 1 d .
C137 C 0.6808(2) -0.57652(18) 0.17513(16) 0.0248(8) Uani 1 1 d .
C138 C 0.6909(3) -0.57312(19) 0.11772(16) 0.0294(9) Uani 1 1 d .
H13K H 0.6495 -0.6074 0.0842 0.035 Uiso 1 1 calc R
C139 C 0.7605(3) -0.5205(2) 0.10817(17) 0.0335(9) Uani 1 1 d .
C140 C 0.8223(3) -0.4725(2) 0.15768(17) 0.0314(9) Uani 1 1 d .
H14A H 0.8718 -0.4377 0.1517 0.038 Uiso 1 1 calc R
C141 C 0.8147(3) -0.47326(19) 0.21630(16) 0.0270(8) Uani 1 1 d .
C142 C 0.8843(3) -0.4189(2) 0.26852(17) 0.0353(9) Uani 1 1 d .
H14B H 0.9298 -0.3879 0.2535 0.053 Uiso 1 1 calc R
H14C H 0.9178 -0.4385 0.2959 0.053 Uiso 1 1 calc R
H14D H 0.8504 -0.3952 0.2900 0.053 Uiso 1 1 calc R
C143 C 0.6053(3) -0.63453(19) 0.18320(17) 0.0318(9) Uani 1 1 d .
H14E H 0.6078 -0.6296 0.2260 0.048 Uiso 1 1 calc R
H14F H 0.6156 -0.6757 0.1673 0.048 Uiso 1 1 calc R
H14G H 0.5433 -0.6360 0.1616 0.048 Uiso 1 1 calc R
C144 C 0.7677(3) -0.5153(2) 0.04526(18) 0.0469(11) Uani 1 1 d .
H14H H 0.8203 -0.4754 0.0475 0.070 Uiso 1 1 calc R
H14I H 0.7089 -0.5128 0.0228 0.070 Uiso 1 1 calc R
H14J H 0.7787 -0.5545 0.0248 0.070 Uiso 1 1 calc R
C145 C 0.2111(3) -0.1057(2) 0.0120(2) 0.0423(11) Uani 1 1 d .
H14K H 0.2181 -0.0594 0.0109 0.051 Uiso 1 1 calc R
H14L H 0.2298 -0.1068 0.0546 0.051 Uiso 1 1 calc R
Cl1 Cl 0.28609(12) -0.13028(7) -0.02546(11) 0.1090(7) Uani 1 1 d .
Cl2 Cl 0.09356(8) -0.15499(6) -0.01793(6) 0.0592(4) Uani 1 1 d .
C146 C 0.0423(3) -0.6192(2) 1.04942(18) 0.091(2) Uani 1 1 d .
H14Q H 0.0334 -0.6656 1.0320 0.136 Uiso 1 1 calc R
H14R H 0.0067 -0.6170 1.0800 0.136 Uiso 1 1 calc R
H14S H 0.1095 -0.5947 1.0679 0.136 Uiso 1 1 calc R
C147 C 0.0075(3) -0.5888(2) 1.00075(18) 0.0671(15) Uani 1 1 d R
H14O H -0.0600 -0.6145 0.9815 0.081 Uiso 1 1 calc R
H14P H 0.0430 -0.5917 0.9697 0.081 Uiso 1 1 calc R
C148 C 0.0189(4) -0.5160(3) 1.0251(2) 0.0633(14) Uani 1 1 d .
H14M H 0.0865 -0.4903 1.0437 0.076 Uiso 1 1 calc R
H14N H -0.0157 -0.5132 1.0567 0.076 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C18 S1 C15 92.40(17) . .
C1 S2 C4 91.70(17) . .
C53 S3 C50 91.21(16) . .
C37 S4 C40 93.00(16) . .
C90 S5 C87 92.11(17) . .
C76 S6 C73 91.50(16) . .
C126 S7 C123 91.71(16) . .
C109 S8 C112 92.16(16) . .
C10 N1 C13 106.0(3) . .
C9 N2 C6 106.1(3) . .
C45 N3 C42 105.8(3) . .
C46 N4 C49 106.3(3) . .
C81 N5 C78 106.0(3) . .
C82 N6 C85 104.9(3) . .
C117 N7 C114 105.6(3) . .
C118 N8 C121 106.2(3) . .
C2 C1 C18 126.9(3) . .
C2 C1 S2 111.4(3) . .
C18 C1 S2 121.8(3) . .
C1 C2 C3 112.9(3) . .
C4 C3 C2 113.8(3) . .
C3 C4 C5 124.4(3) . .
C3 C4 S2 110.3(3) . .
C5 C4 S2 125.3(3) . .
C6 C5 C4 124.2(3) . .
C6 C5 C19 118.0(3) . .
C4 C5 C19 117.8(3) . .
C5 C6 N2 123.6(3) . .
C5 C6 C7 127.0(3) . .
N2 C6 C7 109.3(3) . .
C8 C7 C6 107.0(3) . .
C7 C8 C9 106.0(3) . .
N2 C9 C10 123.6(3) . 2_656
N2 C9 C8 111.6(3) . .
C10 C9 C8 124.9(3) 2_656 .
N1 C10 C11 111.6(3) . .
N1 C10 C9 123.5(3) . 2_656
C11 C10 C9 124.9(3) . 2_656
C12 C11 C10 106.5(3) . .
C11 C12 C13 106.9(3) . .
C14 C13 N1 124.0(3) . .
C14 C13 C12 127.0(3) . .
N1 C13 C12 109.0(3) . .
C13 C14 C15 124.1(3) . .
C13 C14 C28 118.5(3) . .
C15 C14 C28 117.4(3) . .
C16 C15 C14 131.8(3) . .
C16 C15 S1 109.2(3) . .
C14 C15 S1 119.0(3) . .
C17 C16 C15 113.1(3) . .
C18 C17 C16 114.1(3) . .
C17 C18 C1 128.9(3) . .
C17 C18 S1 111.1(3) . .
C1 C18 S1 120.0(3) . .
C20 C19 C24 120.7(3) . .
C20 C19 C5 119.7(3) . .
C24 C19 C5 119.6(3) . .
C21 C20 C19 118.7(3) . .
C21 C20 C26 120.9(3) . .
C19 C20 C26 120.5(3) . .
C22 C21 C20 122.3(3) . .
C21 C22 C23 117.9(3) . .
C21 C22 C27 121.9(4) . .
C23 C22 C27 120.1(4) . .
C22 C23 C24 121.9(3) . .
C23 C24 C19 118.5(3) . .
C23 C24 C25 120.1(3) . .
C19 C24 C25 121.4(3) . .
C33 C28 C29 121.0(3) . .
C33 C28 C14 120.6(3) . .
C29 C28 C14 118.4(3) . .
C30 C29 C28 118.5(3) . .
C30 C29 C34 120.1(3) . .
C28 C29 C34 121.4(3) . .
C31 C30 C29 122.0(4) . .
C32 C31 C30 118.0(3) . .
C32 C31 C36 121.3(4) . .
C30 C31 C36 120.7(4) . .
C31 C32 C33 122.5(4) . .
C28 C33 C32 118.0(4) . .
C28 C33 C35 120.9(3) . .
C32 C33 C35 121.0(3) . .
C38 C37 C53 130.1(3) . .
C38 C37 S4 110.7(2) . .
C53 C37 S4 119.2(3) . .
C37 C38 C39 113.3(3) . .
C38 C39 C40 112.8(3) . .
C39 C40 C41 132.7(3) . .
C39 C40 S4 110.2(2) . .
C41 C40 S4 117.2(3) . .
C42 C41 C40 127.1(3) . .
C42 C41 C64 119.4(3) . .
C40 C41 C64 113.5(3) . .
C41 C42 N3 125.3(3) . .
C41 C42 C43 125.2(3) . .
N3 C42 C43 109.4(3) . .
C44 C43 C42 106.6(3) . .
C43 C44 C45 106.1(3) . .
N3 C45 C46 122.8(3) . 2_655
N3 C45 C44 112.1(3) . .
C46 C45 C44 125.1(3) 2_655 .
N4 C46 C45 122.7(3) . 2_655
N4 C46 C47 111.6(3) . .
C45 C46 C47 125.6(3) 2_655 .
C48 C47 C46 106.4(3) . .
C47 C48 C49 106.0(3) . .
C54 C49 N4 121.6(3) . .
C54 C49 C48 128.6(3) . .
N4 C49 C48 109.8(3) . .
C51 C50 C54 125.7(3) . .
C51 C50 S3 110.4(2) . .
C54 C50 S3 123.8(3) . .
C50 C51 C52 113.9(3) . .
C53 C52 C51 112.8(3) . .
C52 C53 C37 127.2(3) . .
C52 C53 S3 111.7(3) . .
C37 C53 S3 121.1(3) . .
C49 C54 C50 122.5(3) . .
C49 C54 C55 120.5(3) . .
C50 C54 C55 117.0(3) . .
C60 C55 C56 120.1(3) . .
C60 C55 C54 120.7(3) . .
C56 C55 C54 119.3(3) . .
C57 C56 C55 118.3(4) . .
C57 C56 C62 120.2(4) . .
C55 C56 C62 121.5(3) . .
C56 C57 C58 122.7(4) . .
C59 C58 C57 117.9(4) . .
C59 C58 C63 120.8(4) . .
C57 C58 C63 121.3(4) . .
C58 C59 C60 122.5(4) . .
C59 C60 C55 118.5(4) . .
C59 C60 C61 118.1(3) . .
C55 C60 C61 123.3(3) . .
C69 C64 C65 120.5(3) . .
C69 C64 C41 119.5(3) . .
C65 C64 C41 119.9(3) . .
C66 C65 C64 118.6(4) . .
C66 C65 C71 120.9(4) . .
C64 C65 C71 120.5(4) . .
C67 C66 C65 121.9(4) . .
C66 C67 C68 118.5(4) . .
C66 C67 C72 120.8(5) . .
C68 C67 C72 120.7(5) . .
C67 C68 C69 121.7(4) . .
C64 C69 C68 118.9(4) . .
C64 C69 C70 120.7(3) . .
C68 C69 C70 120.5(4) . .
C74 C73 C90 129.0(3) . .
C74 C73 S6 111.5(3) . .
C90 C73 S6 119.5(3) . .
C73 C74 C75 112.5(3) . .
C76 C75 C74 114.0(3) . .
C75 C76 C77 125.2(3) . .
C75 C76 S6 110.5(3) . .
C77 C76 S6 124.4(3) . .
C78 C77 C76 123.4(3) . .
C78 C77 C91 117.6(3) . .
C76 C77 C91 119.0(3) . .
C77 C78 N5 123.9(3) . .
C77 C78 C79 126.3(3) . .
N5 C78 C79 109.8(3) . .
C80 C79 C78 106.4(3) . .
C79 C80 C81 106.1(3) . .
N5 C81 C82 125.2(3) . .
N5 C81 C80 111.8(3) . .
C82 C81 C80 122.9(3) . .
N6 C82 C81 124.1(3) . .
N6 C82 C83 112.0(3) . .
C81 C82 C83 123.9(3) . .
C84 C83 C82 106.8(3) . .
C83 C84 C85 106.4(3) . .
C86 C85 N6 125.2(3) . .
C86 C85 C84 124.8(3) . .
N6 C85 C84 110.0(3) . .
C85 C86 C87 123.8(3) . 2_645
C85 C86 C100 118.5(3) . .
C87 C86 C100 117.6(3) 2_645 .
C88 C87 C86 131.6(3) . 2_645
C88 C87 S5 110.1(3) . .
C86 C87 S5 118.3(3) 2_645 .
C87 C88 C89 113.7(3) . .
C90 C89 C88 113.4(3) . .
C89 C90 C73 128.7(3) . .
C89 C90 S5 110.6(3) . .
C73 C90 S5 120.6(3) . .
C92 C91 C96 120.4(3) . .
C92 C91 C77 119.7(3) . .
C96 C91 C77 119.5(3) . .
C93 C92 C91 118.6(3) . .
C93 C92 C98 120.4(3) . .
C91 C92 C98 120.9(3) . .
C94 C93 C92 122.3(4) . .
C93 C94 C95 118.2(4) . .
C93 C94 C99 120.4(4) . .
C95 C94 C99 121.3(4) . .
C94 C95 C96 121.5(4) . .
C95 C96 C91 119.0(3) . .
C95 C96 C97 120.1(3) . .
C91 C96 C97 120.8(3) . .
C101 C100 C105 121.2(4) . .
C101 C100 C86 120.1(4) . .
C105 C100 C86 118.6(3) . .
C100 C101 C102 117.7(4) . .
C100 C101 C107 121.3(4) . .
C102 C101 C107 120.9(4) . .
C103 C102 C101 122.3(4) . .
C102 C103 C104 118.7(4) . .
C102 C103 C108 120.3(5) . .
C104 C103 C108 121.0(5) . .
C103 C104 C105 122.1(4) . .
C104 C105 C100 118.0(4) . .
C104 C105 C106 120.4(4) . .
C100 C105 C106 121.6(4) . .
C110 C109 C126 130.8(3) . .
C110 C109 S8 110.4(2) . .
C126 C109 S8 118.7(2) . .
C109 C110 C111 114.1(3) . .
C112 C111 C110 112.8(3) . .
C111 C112 C113 133.3(3) . .
C111 C112 S8 110.5(3) . .
C113 C112 S8 116.1(3) . .
C114 C113 C112 124.6(3) . .
C114 C113 C127 119.6(3) . .
C112 C113 C127 115.8(3) . .
C113 C114 N7 124.1(3) . .
C113 C114 C115 126.0(3) . .
N7 C114 C115 109.7(3) . .
C116 C115 C114 106.8(3) . .
C115 C116 C117 105.9(3) . .
N7 C117 C118 122.1(3) . 2_646
N7 C117 C116 112.0(3) . .
C118 C117 C116 125.8(3) 2_646 .
N8 C118 C117 122.8(3) . 2_646
N8 C118 C119 111.8(3) . .
C117 C118 C119 125.4(3) 2_646 .
C120 C119 C118 106.1(3) . .
C119 C120 C121 106.5(3) . .
C122 C121 N8 122.3(3) . .
C122 C121 C120 128.3(3) . .
N8 C121 C120 109.5(3) . .
C121 C122 C123 123.2(3) . .
C121 C122 C136 120.4(3) . .
C123 C122 C136 116.5(3) . .
C124 C123 C122 124.5(3) . .
C124 C123 S7 110.0(2) . .
C122 C123 S7 125.5(3) . .
C123 C124 C125 113.8(3) . .
C126 C125 C124 112.6(3) . .
C125 C126 C109 126.1(3) . .
C125 C126 S7 111.8(2) . .
C109 C126 S7 122.0(3) . .
C132 C127 C128 120.6(3) . .
C132 C127 C113 120.3(3) . .
C128 C127 C113 119.0(3) . .
C129 C128 C127 118.5(4) . .
C129 C128 C133 120.5(3) . .
C127 C128 C133 121.1(3) . .
C128 C129 C130 122.0(4) . .
C131 C130 C129 117.8(4) . .
C131 C130 C135 121.2(4) . .
C129 C130 C135 121.0(4) . .
C130 C131 C132 122.2(4) . .
C131 C132 C127 118.7(3) . .
C131 C132 C134 120.5(4) . .
C127 C132 C134 120.8(3) . .
C137 C136 C141 121.4(3) . .
C137 C136 C122 119.7(3) . .
C141 C136 C122 118.8(3) . .
C138 C137 C136 118.6(3) . .
C138 C137 C143 119.6(3) . .
C136 C137 C143 121.8(3) . .
C137 C138 C139 121.6(4) . .
C140 C139 C138 118.3(3) . .
C140 C139 C144 120.5(4) . .
C138 C139 C144 121.2(4) . .
C139 C140 C141 122.3(4) . .
C140 C141 C136 117.7(3) . .
C140 C141 C142 119.7(3) . .
C136 C141 C142 122.6(3) . .
Cl1 C145 Cl2 113.4(3) . .
C146 C147 C148 112.2(2) . .
C147 C148 C148 112.8(5) . 2_547
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C18 1.723(3) .
S1 C15 1.742(4) .
S2 C1 1.736(3) .
S2 C4 1.745(4) .
S3 C53 1.732(3) .
S3 C50 1.753(3) .
S4 C37 1.714(3) .
S4 C40 1.729(3) .
S5 C90 1.730(3) .
S5 C87 1.744(4) .
S6 C76 1.739(3) .
S6 C73 1.739(3) .
S7 C126 1.731(3) .
S7 C123 1.745(3) .
S8 C109 1.729(3) .
S8 C112 1.747(3) .
N1 C10 1.320(4) .
N1 C13 1.398(4) .
N2 C9 1.311(4) .
N2 C6 1.395(4) .
N3 C45 1.321(4) .
N3 C42 1.400(4) .
N4 C46 1.305(4) .
N4 C49 1.388(4) .
N5 C81 1.309(4) .
N5 C78 1.385(4) .
N6 C82 1.325(5) .
N6 C85 1.401(5) .
N7 C117 1.327(4) .
N7 C114 1.389(4) .
N8 C118 1.315(4) .
N8 C121 1.388(4) .
C1 C2 1.382(5) .
C1 C18 1.449(5) .
C2 C3 1.400(5) .
C3 C4 1.389(5) .
C4 C5 1.435(5) .
C5 C6 1.379(5) .
C5 C19 1.497(5) .
C6 C7 1.445(5) .
C7 C8 1.338(5) .
C8 C9 1.465(5) .
C9 C10 1.453(5) 2_656
C10 C11 1.450(5) .
C10 C9 1.453(5) 2_656
C11 C12 1.338(5) .
C12 C13 1.448(5) .
C13 C14 1.386(5) .
C14 C15 1.423(5) .
C14 C28 1.515(5) .
C15 C16 1.414(5) .
C16 C17 1.385(5) .
C17 C18 1.371(5) .
C19 C20 1.401(5) .
C19 C24 1.402(5) .
C20 C21 1.396(5) .
C20 C26 1.508(5) .
C21 C22 1.386(5) .
C22 C23 1.397(5) .
C22 C27 1.507(5) .
C23 C24 1.401(5) .
C24 C25 1.506(5) .
C28 C33 1.397(5) .
C28 C29 1.405(5) .
C29 C30 1.394(5) .
C29 C34 1.509(5) .
C30 C31 1.390(5) .
C31 C32 1.386(6) .
C31 C36 1.511(5) .
C32 C33 1.400(5) .
C33 C35 1.502(5) .
C37 C38 1.395(5) .
C37 C53 1.449(5) .
C38 C39 1.400(5) .
C39 C40 1.403(5) .
C40 C41 1.434(5) .
C41 C42 1.372(5) .
C41 C64 1.506(5) .
C42 C43 1.453(5) .
C43 C44 1.352(5) .
C44 C45 1.456(5) .
C45 C46 1.452(5) 2_655
C46 C45 1.452(5) 2_655
C46 C47 1.457(5) .
C47 C48 1.347(5) .
C48 C49 1.447(5) .
C49 C54 1.381(5) .
C50 C51 1.376(5) .
C50 C54 1.451(4) .
C51 C52 1.400(5) .
C52 C53 1.374(5) .
C54 C55 1.493(5) .
C55 C60 1.402(5) .
C55 C56 1.417(5) .
C56 C57 1.376(5) .
C56 C62 1.509(6) .
C57 C58 1.392(6) .
C58 C59 1.373(6) .
C58 C63 1.514(6) .
C59 C60 1.392(5) .
C60 C61 1.507(5) .
C64 C69 1.393(5) .
C64 C65 1.401(5) .
C65 C66 1.400(6) .
C65 C71 1.512(6) .
C66 C67 1.377(7) .
C67 C68 1.387(6) .
C67 C72 1.521(6) .
C68 C69 1.396(5) .
C69 C70 1.518(6) .
C73 C74 1.376(5) .
C73 C90 1.449(5) .
C74 C75 1.402(5) .
C75 C76 1.382(5) .
C76 C77 1.446(5) .
C77 C78 1.372(5) .
C77 C91 1.499(5) .
C78 C79 1.454(5) .
C79 C80 1.336(5) .
C80 C81 1.466(5) .
C81 C82 1.447(5) .
C82 C83 1.454(5) .
C83 C84 1.333(5) .
C84 C85 1.449(5) .
C85 C86 1.375(5) .
C86 C87 1.448(5) 2_645
C86 C100 1.488(5) .
C87 C88 1.380(5) .
C87 C86 1.448(5) 2_645
C88 C89 1.397(5) .
C89 C90 1.382(5) .
C91 C92 1.401(5) .
C91 C96 1.403(5) .
C92 C93 1.394(5) .
C92 C98 1.509(5) .
C93 C94 1.386(6) .
C94 C95 1.394(6) .
C94 C99 1.512(6) .
C95 C96 1.396(5) .
C96 C97 1.506(5) .
C100 C101 1.403(6) .
C100 C105 1.407(6) .
C101 C102 1.403(6) .
C101 C107 1.497(6) .
C102 C103 1.370(7) .
C103 C104 1.388(7) .
C103 C108 1.516(6) .
C104 C105 1.389(6) .
C105 C106 1.506(6) .
C109 C110 1.379(5) .
C109 C126 1.446(5) .
C110 C111 1.406(5) .
C111 C112 1.379(5) .
C112 C113 1.449(5) .
C113 C114 1.378(5) .
C113 C127 1.492(5) .
C114 C115 1.451(5) .
C115 C116 1.346(5) .
C116 C117 1.456(5) .
C117 C118 1.453(5) 2_646
C118 C117 1.453(5) 2_646
C118 C119 1.460(5) .
C119 C120 1.343(5) .
C120 C121 1.454(4) .
C121 C122 1.371(5) .
C122 C123 1.440(4) .
C122 C136 1.499(4) .
C123 C124 1.395(5) .
C124 C125 1.401(5) .
C125 C126 1.377(5) .
C127 C132 1.393(5) .
C127 C128 1.413(5) .
C128 C129 1.386(5) .
C128 C133 1.508(5) .
C129 C130 1.398(6) .
C130 C131 1.388(6) .
C130 C135 1.515(5) .
C131 C132 1.392(5) .
C132 C134 1.509(5) .
C136 C137 1.399(5) .
C136 C141 1.402(5) .
C137 C138 1.392(5) .
C137 C143 1.505(5) .
C138 C139 1.397(5) .
C139 C140 1.383(5) .
C139 C144 1.517(5) .
C140 C141 1.400(5) .
C141 C142 1.513(5) .
C145 Cl1 1.720(5) .
C145 Cl2 1.734(4) .
C146 C147 1.5055 .
C147 C148 1.536(7) .
C148 C148 1.572(10) 2_547
