#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/73/1507369.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_1507369
loop_
_publ_author_name
'Rath, Harapriya'
'Anand, V. G.'
'Sankar, J.'
'Venkatraman, S.'
'Chandrashekar, T. K.'
'Joshi, Bhawani S.'
'Khetrapal, C. L.'
'Schilde, Uwe'
'Senge, Mathias O.'
_publ_section_title
;
 Core-modified hexaphyrins; characterization of two- and four-ring
 inverted 26 pi aromatic macrocycles.
;
_journal_issue                   19
_journal_name_full               'Organic letters'
_journal_page_first              3531
_journal_page_last               3533
_journal_paper_doi               10.1021/ol035408q
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C88 H87 N4 O4 S2'
_chemical_formula_weight         1328.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.829(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.0948(13)
_cell_length_b                   12.1640(6)
_cell_length_c                   18.0200(14)
_cell_measurement_reflns_used    7676
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      1.85
_cell_volume                     3965.9(5)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
; 
110 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32786
_diffrn_reflns_theta_full        29.37
_diffrn_reflns_theta_max         29.37
_diffrn_reflns_theta_min         2.02
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.9953
_exptl_absorpt_correction_T_min  0.9768
_exptl_absorpt_process_details   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1414
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.0119(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         10856
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1162P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.1869
_reflns_number_gt                6167
_reflns_number_total             10856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol035408qsi20030726_033502.cif
_cod_data_source_block           ms447
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/d' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               1507369
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
S1 S 0.19355(3) 0.97840(5) 0.02488(3) 0.03557(14) Uani 1 1 d .
C1 C -0.25706(12) 1.23774(19) 0.04651(12) 0.0384(5) Uani 1 1 d .
C2 C -0.27914(13) 1.3268(2) 0.09570(15) 0.0493(6) Uani 1 1 d .
H2 H -0.3278 1.3540 0.1024 0.059 Uiso 1 1 calc R
C3 C -0.21728(13) 1.3629(2) 0.12950(14) 0.0455(5) Uani 1 1 d .
H3 H -0.2136 1.4200 0.1653 0.055 Uiso 1 1 calc R
C4 C -0.15681(12) 1.29749(18) 0.10080(12) 0.0363(4) Uani 1 1 d .
C5 C -0.08376(12) 1.30486(17) 0.12169(11) 0.0334(4) Uani 1 1 d .
N1 N -0.18448(10) 1.22213(15) 0.04943(10) 0.0357(4) Uani 1 1 d .
C6 C -0.02597(11) 1.24028(17) 0.08952(11) 0.0322(4) Uani 1 1 d .
C7 C -0.02391(12) 1.16580(17) 0.03044(11) 0.0344(4) Uani 1 1 d .
H7 H -0.0647 1.1450 -0.0002 0.041 Uiso 1 1 calc R
C8 C 0.04813(12) 1.12753(18) 0.02440(11) 0.0357(4) Uani 1 1 d .
H8 H 0.0651 1.0766 -0.0115 0.043 Uiso 1 1 calc R
C9 C 0.09135(11) 1.17678(17) 0.08020(11) 0.0337(4) Uani 1 1 d .
C10 C 0.16805(12) 1.17144(18) 0.10342(11) 0.0350(4) Uani 1 1 d .
N2 N 0.04480(9) 1.24494(14) 0.11789(9) 0.0340(4) Uani 1 1 d .
H2A H 0.0585 1.2865 0.1556 0.041 Uiso 1 1 calc R
C11 C 0.21680(12) 1.09118(18) 0.08212(12) 0.0368(4) Uani 1 1 d .
C12 C 0.29280(12) 1.0830(2) 0.10519(13) 0.0430(5) Uani 1 1 d .
H12 H 0.3166 1.1366 0.1355 0.052 Uiso 1 1 calc R
C13 C 0.32764(13) 0.9923(2) 0.07997(14) 0.0438(5) Uani 1 1 d .
H13 H 0.3777 0.9761 0.0923 0.053 Uiso 1 1 calc R
C14 C 0.28314(12) 0.92260(19) 0.03316(12) 0.0385(5) Uani 1 1 d .
C15 C 0.30631(12) 0.82871(19) -0.00175(13) 0.0392(5) Uani 1 1 d .
C51 C -0.05991(11) 1.37907(17) 0.18347(11) 0.0341(4) Uani 1 1 d .
C52 C -0.01349(12) 1.46931(18) 0.17042(11) 0.0374(5) Uani 1 1 d .
C53 C 0.01651(13) 1.5308(2) 0.22853(13) 0.0432(5) Uani 1 1 d .
H53 H 0.0482 1.5913 0.2190 0.052 Uiso 1 1 calc R
C54 C -0.00080(14) 1.5022(2) 0.30041(13) 0.0466(6) Uani 1 1 d .
H54 H 0.0209 1.5420 0.3405 0.056 Uiso 1 1 calc R
C55 C -0.04854(14) 1.4175(2) 0.31541(13) 0.0445(5) Uani 1 1 d .
H55 H -0.0614 1.4013 0.3652 0.053 Uiso 1 1 calc R
C56 C -0.07783(12) 1.35580(18) 0.25722(12) 0.0382(5) Uani 1 1 d .
O1 O -0.12402(10) 1.26763(13) 0.26826(9) 0.0466(4) Uani 1 1 d .
C57 C -0.17705(16) 1.2796(2) 0.32531(16) 0.0579(7) Uani 1 1 d .
H57A H -0.1526 1.2709 0.3738 0.087 Uiso 1 1 calc R
H57B H -0.2154 1.2233 0.3193 0.087 Uiso 1 1 calc R
H57C H -0.1996 1.3527 0.3220 0.087 Uiso 1 1 calc R
O2 O -0.00127(10) 1.49095(14) 0.09729(9) 0.0474(4) Uani 1 1 d .
C58 C 0.03756(19) 1.5896(2) 0.07959(15) 0.0626(8) Uani 1 1 d .
H58A H 0.0096 1.6533 0.0971 0.094 Uiso 1 1 calc R
H58B H 0.0433 1.5947 0.0257 0.094 Uiso 1 1 calc R
H58C H 0.0864 1.5886 0.1038 0.094 Uiso 1 1 calc R
C101 C 0.19210(12) 1.26182(18) 0.15501(12) 0.0365(4) Uani 1 1 d .
C102 C 0.20190(12) 1.36822(19) 0.12646(13) 0.0398(5) Uani 1 1 d .
C103 C 0.21689(13) 1.4538(2) 0.17530(14) 0.0461(5) Uani 1 1 d .
H103 H 0.2249 1.5252 0.1558 0.055 Uiso 1 1 calc R
C104 C 0.22055(14) 1.4388(2) 0.25155(14) 0.0482(6) Uani 1 1 d .
C105 C 0.21094(15) 1.3333(2) 0.27838(14) 0.0486(6) Uani 1 1 d .
H105 H 0.2140 1.3213 0.3304 0.058 Uiso 1 1 calc R
C106 C 0.19699(13) 1.24408(19) 0.23193(13) 0.0419(5) Uani 1 1 d .
C107 C 0.2325(2) 1.5350(3) 0.30342(18) 0.0712(9) Uani 1 1 d .
H10A H 0.2766 1.5758 0.2886 0.107 Uiso 1 1 calc R
H10B H 0.2393 1.5080 0.3543 0.107 Uiso 1 1 calc R
H10C H 0.1894 1.5837 0.3010 0.107 Uiso 1 1 calc R
C108 C 0.19438(15) 1.3905(2) 0.04404(14) 0.0494(6) Uani 1 1 d .
H10D H 0.1419 1.3922 0.0298 0.074 Uiso 1 1 calc R
H10E H 0.2193 1.3322 0.0164 0.074 Uiso 1 1 calc R
H10F H 0.2171 1.4615 0.0325 0.074 Uiso 1 1 calc R
C109 C 0.18566(18) 1.1312(2) 0.26482(15) 0.0562(7) Uani 1 1 d .
H10G H 0.1365 1.1040 0.2507 0.084 Uiso 1 1 calc R
H10H H 0.1898 1.1356 0.3190 0.084 Uiso 1 1 calc R
H10I H 0.2234 1.0809 0.2461 0.084 Uiso 1 1 calc R
C151 C 0.38561(12) 0.7932(2) 0.00292(14) 0.0423(5) Uani 1 1 d .
C152 C 0.43972(13) 0.8481(2) -0.03829(15) 0.0493(6) Uani 1 1 d .
C153 C 0.51147(14) 0.8071(3) -0.03764(18) 0.0602(7) Uani 1 1 d .
H153 H 0.5482 0.8449 -0.0649 0.072 Uiso 1 1 calc R
C154 C 0.53123(15) 0.7141(3) 0.00093(19) 0.0665(8) Uani 1 1 d .
C155 C 0.47771(15) 0.6610(3) 0.04097(19) 0.0638(8) Uani 1 1 d .
H155 H 0.4905 0.5966 0.0680 0.077 Uiso 1 1 calc R
C156 C 0.40496(13) 0.6996(2) 0.04286(16) 0.0515(6) Uani 1 1 d .
C157 C 0.34897(17) 0.6392(3) 0.0894(2) 0.0740(9) Uani 1 1 d .
H15A H 0.3725 0.5752 0.1128 0.111 Uiso 1 1 calc R
H15B H 0.3077 0.6149 0.0577 0.111 Uiso 1 1 calc R
H15C H 0.3305 0.6886 0.1280 0.111 Uiso 1 1 calc R
C158 C 0.61064(18) 0.6708(4) -0.0007(3) 0.0998(14) Uani 1 1 d .
H15D H 0.6320 0.6862 -0.0492 0.150 Uiso 1 1 calc R
H15E H 0.6106 0.5912 0.0080 0.150 Uiso 1 1 calc R
H15F H 0.6402 0.7071 0.0382 0.150 Uiso 1 1 calc R
C159 C 0.42197(17) 0.9494(3) -0.08380(19) 0.0692(8) Uani 1 1 d .
H15G H 0.3896 0.9292 -0.1257 0.104 Uiso 1 1 calc R
H15H H 0.4679 0.9811 -0.1026 0.104 Uiso 1 1 calc R
H15I H 0.3970 1.0035 -0.0527 0.104 Uiso 1 1 calc R
C1S C -0.4718(10) 1.8756(15) 0.2769(10) 0.195(6) Uiso 0.50 1 d PD
C2S C -0.4227(7) 1.7987(10) 0.2550(6) 0.129(4) Uiso 0.50 1 d PD
C3S C -0.4119(7) 1.7011(9) 0.2161(7) 0.141(4) Uiso 0.50 1 d PD
C4S C -0.4466(6) 1.6028(8) 0.2404(6) 0.124(3) Uiso 0.50 1 d PD
C5S C -0.4201(5) 1.4961(8) 0.2203(5) 0.103(3) Uiso 0.50 1 d PD
C6S C -0.4552(8) 1.3977(11) 0.2373(8) 0.150(4) Uiso 0.50 1 d PD
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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
C14 S1 C11 92.22(10) . .
N1 C1 C15 123.06(19) . 3_575
N1 C1 C2 111.2(2) . .
C15 C1 C2 125.7(2) 3_575 .
C3 C2 C1 106.5(2) . .
C3 C2 H2 126.7 . .
C1 C2 H2 126.7 . .
C2 C3 C4 106.7(2) . .
C2 C3 H3 126.6 . .
C4 C3 H3 126.6 . .
C5 C4 N1 124.18(19) . .
C5 C4 C3 126.4(2) . .
N1 C4 C3 109.37(19) . .
C4 C5 C6 123.88(19) . .
C4 C5 C51 120.75(18) . .
C6 C5 C51 115.31(18) . .
C1 N1 C4 106.18(17) . .
N2 C6 C7 105.97(17) . .
N2 C6 C5 120.50(18) . .
C7 C6 C5 133.5(2) . .
C8 C7 C6 108.17(19) . .
C8 C7 H7 125.9 . .
C6 C7 H7 125.9 . .
C7 C8 C9 108.39(18) . .
C7 C8 H8 125.8 . .
C9 C8 H8 125.8 . .
N2 C9 C8 105.91(18) . .
N2 C9 C10 118.60(18) . .
C8 C9 C10 135.49(19) . .
C11 C10 C9 124.7(2) . .
C11 C10 C101 120.80(19) . .
C9 C10 C101 114.54(18) . .
C6 N2 C9 111.56(17) . .
C6 N2 H2A 124.2 . .
C9 N2 H2A 124.2 . .
C10 C11 C12 125.8(2) . .
C10 C11 S1 124.56(17) . .
C12 C11 S1 109.58(16) . .
C13 C12 C11 114.1(2) . .
C13 C12 H12 122.9 . .
C11 C12 H12 122.9 . .
C12 C13 C14 114.8(2) . .
C12 C13 H13 122.6 . .
C14 C13 H13 122.6 . .
C15 C14 C13 126.1(2) . .
C15 C14 S1 124.65(18) . .
C13 C14 S1 109.26(16) . .
C14 C15 C1 122.2(2) . 3_575
C14 C15 C151 120.8(2) . .
C1 C15 C151 116.95(19) 3_575 .
C56 C51 C52 117.65(19) . .
C56 C51 C5 121.12(19) . .
C52 C51 C5 121.01(18) . .
O2 C52 C53 123.8(2) . .
O2 C52 C51 114.71(18) . .
C53 C52 C51 121.5(2) . .
C54 C53 C52 118.6(2) . .
C54 C53 H53 120.7 . .
C52 C53 H53 120.7 . .
C55 C54 C53 121.7(2) . .
C55 C54 H54 119.1 . .
C53 C54 H54 119.1 . .
C54 C55 C56 119.4(2) . .
C54 C55 H55 120.3 . .
C56 C55 H55 120.3 . .
O1 C56 C55 122.5(2) . .
O1 C56 C51 116.36(19) . .
C55 C56 C51 121.1(2) . .
C56 O1 C57 116.24(18) . .
O1 C57 H57A 109.5 . .
O1 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
O1 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C52 O2 C58 117.67(18) . .
O2 C58 H58A 109.5 . .
O2 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
O2 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C106 C101 C102 119.8(2) . .
C106 C101 C10 120.8(2) . .
C102 C101 C10 119.0(2) . .
C103 C102 C101 118.9(2) . .
C103 C102 C108 120.1(2) . .
C101 C102 C108 120.9(2) . .
C104 C103 C102 122.4(2) . .
C104 C103 H103 118.8 . .
C102 C103 H103 118.8 . .
C105 C104 C103 117.6(2) . .
C105 C104 C107 121.3(2) . .
C103 C104 C107 121.0(2) . .
C104 C105 C106 122.4(2) . .
C104 C105 H105 118.8 . .
C106 C105 H105 118.8 . .
C105 C106 C101 118.8(2) . .
C105 C106 C109 119.8(2) . .
C101 C106 C109 121.3(2) . .
C104 C107 H10A 109.5 . .
C104 C107 H10B 109.5 . .
H10A C107 H10B 109.5 . .
C104 C107 H10C 109.5 . .
H10A C107 H10C 109.5 . .
H10B C107 H10C 109.5 . .
C102 C108 H10D 109.5 . .
C102 C108 H10E 109.5 . .
H10D C108 H10E 109.5 . .
C102 C108 H10F 109.5 . .
H10D C108 H10F 109.5 . .
H10E C108 H10F 109.5 . .
C106 C109 H10G 109.5 . .
C106 C109 H10H 109.5 . .
H10G C109 H10H 109.5 . .
C106 C109 H10I 109.5 . .
H10G C109 H10I 109.5 . .
H10H C109 H10I 109.5 . .
C156 C151 C152 119.4(2) . .
C156 C151 C15 119.9(2) . .
C152 C151 C15 120.4(2) . .
C153 C152 C151 118.9(3) . .
C153 C152 C159 119.2(2) . .
C151 C152 C159 122.0(2) . .
C154 C153 C152 122.4(3) . .
C154 C153 H153 118.8 . .
C152 C153 H153 118.8 . .
C153 C154 C155 118.2(3) . .
C153 C154 C158 120.8(3) . .
C155 C154 C158 121.0(3) . .
C154 C155 C156 121.6(3) . .
C154 C155 H155 119.2 . .
C156 C155 H155 119.2 . .
C151 C156 C155 119.5(2) . .
C151 C156 C157 121.3(2) . .
C155 C156 C157 119.2(3) . .
C156 C157 H15A 109.5 . .
C156 C157 H15B 109.5 . .
H15A C157 H15B 109.5 . .
C156 C157 H15C 109.5 . .
H15A C157 H15C 109.5 . .
H15B C157 H15C 109.5 . .
C154 C158 H15D 109.5 . .
C154 C158 H15E 109.5 . .
H15D C158 H15E 109.5 . .
C154 C158 H15F 109.5 . .
H15D C158 H15F 109.5 . .
H15E C158 H15F 109.5 . .
C152 C159 H15G 109.5 . .
C152 C159 H15H 109.5 . .
H15G C159 H15H 109.5 . .
C152 C159 H15I 109.5 . .
H15G C159 H15I 109.5 . .
H15H C159 H15I 109.5 . .
C6S C1S C2S 135.9(17) 2_455 .
C1S C2S C3S 146.4(15) . .
C2S C3S C4S 119.6(11) . .
C3S C4S C5S 122.1(11) . .
C6S C5S C4S 124.6(10) . .
C1S C6S C5S 124.8(14) 2_445 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C14 1.762(2) .
S1 C11 1.764(2) .
C1 N1 1.327(3) .
C1 C15 1.441(3) 3_575
C1 C2 1.459(3) .
C2 C3 1.340(4) .
C2 H2 0.9500 .
C3 C4 1.454(3) .
C3 H3 0.9500 .
C4 C5 1.372(3) .
C4 N1 1.391(3) .
C5 C6 1.437(3) .
C5 C51 1.492(3) .
C6 N2 1.373(3) .
C6 C7 1.399(3) .
C7 C8 1.390(3) .
C7 H7 0.9500 .
C8 C9 1.400(3) .
C8 H8 0.9500 .
C9 N2 1.369(3) .
C9 C10 1.445(3) .
C10 C11 1.374(3) .
C10 C101 1.500(3) .
N2 H2A 0.8800 .
C11 C12 1.434(3) .
C12 C13 1.352(3) .
C12 H12 0.9500 .
C13 C14 1.435(3) .
C13 H13 0.9500 .
C14 C15 1.372(3) .
C15 C1 1.441(3) 3_575
C15 C151 1.500(3) .
C51 C56 1.401(3) .
C51 C52 1.404(3) .
C52 O2 1.365(3) .
C52 C53 1.391(3) .
C53 C54 1.382(3) .
C53 H53 0.9500 .
C54 C55 1.374(4) .
C54 H54 0.9500 .
C55 C56 1.388(3) .
C55 H55 0.9500 .
C56 O1 1.376(3) .
O1 C57 1.424(3) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
O2 C58 1.429(3) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C101 C106 1.404(3) .
C101 C102 1.405(3) .
C102 C103 1.387(3) .
C102 C108 1.514(3) .
C103 C104 1.387(4) .
C103 H103 0.9500 .
C104 C105 1.383(4) .
C104 C107 1.512(4) .
C105 C106 1.392(3) .
C105 H105 0.9500 .
C106 C109 1.511(3) .
C107 H10A 0.9800 .
C107 H10B 0.9800 .
C107 H10C 0.9800 .
C108 H10D 0.9800 .
C108 H10E 0.9800 .
C108 H10F 0.9800 .
C109 H10G 0.9800 .
C109 H10H 0.9800 .
C109 H10I 0.9800 .
C151 C156 1.389(4) .
C151 C152 1.406(3) .
C152 C153 1.390(4) .
C152 C159 1.512(4) .
C153 C154 1.373(5) .
C153 H153 0.9500 .
C154 C155 1.377(4) .
C154 C158 1.531(4) .
C155 C156 1.398(4) .
C155 H155 0.9500 .
C156 C157 1.515(4) .
C157 H15A 0.9800 .
C157 H15B 0.9800 .
C157 H15C 0.9800 .
C158 H15D 0.9800 .
C158 H15E 0.9800 .
C158 H15F 0.9800 .
C159 H15G 0.9800 .
C159 H15H 0.9800 .
C159 H15I 0.9800 .
C1S C6S 1.368(19) 2_455
C1S C2S 1.353(11) .
C2S C3S 1.395(10) .
C3S C4S 1.424(9) .
C4S C5S 1.432(9) .
C5S C6S 1.391(10) .
C6S C1S 1.368(19) 2_445
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_4
N1 C1 C2 C3 -1.2(3) . .
C15 C1 C2 C3 176.8(2) 3_575 .
C1 C2 C3 C4 0.7(3) . .
C2 C3 C4 C5 -178.2(2) . .
C2 C3 C4 N1 -0.1(3) . .
N1 C4 C5 C6 4.2(3) . .
C3 C4 C5 C6 -177.9(2) . .
N1 C4 C5 C51 -172.87(19) . .
C3 C4 C5 C51 5.1(3) . .
C15 C1 N1 C4 -177.0(2) 3_575 .
C2 C1 N1 C4 1.1(3) . .
C5 C4 N1 C1 177.5(2) . .
C3 C4 N1 C1 -0.7(3) . .
C4 C5 C6 N2 -174.0(2) . .
C51 C5 C6 N2 3.1(3) . .
C4 C5 C6 C7 5.7(4) . .
C51 C5 C6 C7 -177.2(2) . .
N2 C6 C7 C8 -0.2(2) . .
C5 C6 C7 C8 -179.9(2) . .
C6 C7 C8 C9 0.7(2) . .
C7 C8 C9 N2 -0.9(2) . .
C7 C8 C9 C10 179.7(2) . .
N2 C9 C10 C11 165.3(2) . .
C8 C9 C10 C11 -15.4(4) . .
N2 C9 C10 C101 -14.0(3) . .
C8 C9 C10 C101 165.3(2) . .
C7 C6 N2 C9 -0.4(2) . .
C5 C6 N2 C9 179.35(18) . .
C8 C9 N2 C6 0.9(2) . .
C10 C9 N2 C6 -179.64(18) . .
C9 C10 C11 C12 -179.0(2) . .
C101 C10 C11 C12 0.3(3) . .
C9 C10 C11 S1 -2.0(3) . .
C101 C10 C11 S1 177.32(16) . .
C14 S1 C11 C10 -176.9(2) . .
C14 S1 C11 C12 0.55(17) . .
C10 C11 C12 C13 176.0(2) . .
S1 C11 C12 C13 -1.4(3) . .
C11 C12 C13 C14 1.7(3) . .
C12 C13 C14 C15 177.1(2) . .
C12 C13 C14 S1 -1.2(3) . .
C11 S1 C14 C15 -178.0(2) . .
C11 S1 C14 C13 0.32(18) . .
C13 C14 C15 C1 178.5(2) . 3_575
S1 C14 C15 C1 -3.4(3) . 3_575
C13 C14 C15 C151 -3.9(4) . .
S1 C14 C15 C151 174.23(18) . .
C4 C5 C51 C56 69.9(3) . .
C6 C5 C51 C56 -107.4(2) . .
C4 C5 C51 C52 -115.6(2) . .
C6 C5 C51 C52 67.1(3) . .
C56 C51 C52 O2 -176.77(19) . .
C5 C51 C52 O2 8.5(3) . .
C56 C51 C52 C53 2.8(3) . .
C5 C51 C52 C53 -171.9(2) . .
O2 C52 C53 C54 178.9(2) . .
C51 C52 C53 C54 -0.6(4) . .
C52 C53 C54 C55 -2.3(4) . .
C53 C54 C55 C56 2.8(4) . .
C54 C55 C56 O1 177.8(2) . .
C54 C55 C56 C51 -0.5(4) . .
C52 C51 C56 O1 179.34(19) . .
C5 C51 C56 O1 -6.0(3) . .
C52 C51 C56 C55 -2.3(3) . .
C5 C51 C56 C55 172.4(2) . .
C55 C56 O1 C57 39.4(3) . .
C51 C56 O1 C57 -142.2(2) . .
C53 C52 O2 C58 -7.4(4) . .
C51 C52 O2 C58 172.2(2) . .
C11 C10 C101 C106 -80.0(3) . .
C9 C10 C101 C106 99.3(2) . .
C11 C10 C101 C102 106.9(2) . .
C9 C10 C101 C102 -73.7(3) . .
C106 C101 C102 C103 0.5(3) . .
C10 C101 C102 C103 173.6(2) . .
C106 C101 C102 C108 -177.9(2) . .
C10 C101 C102 C108 -4.8(3) . .
C101 C102 C103 C104 -1.8(4) . .
C108 C102 C103 C104 176.6(2) . .
C102 C103 C104 C105 2.0(4) . .
C102 C103 C104 C107 -176.3(3) . .
C103 C104 C105 C106 -0.9(4) . .
C107 C104 C105 C106 177.4(3) . .
C104 C105 C106 C101 -0.3(4) . .
C104 C105 C106 C109 -178.9(3) . .
C102 C101 C106 C105 0.5(3) . .
C10 C101 C106 C105 -172.4(2) . .
C102 C101 C106 C109 179.1(2) . .
C10 C101 C106 C109 6.1(3) . .
C14 C15 C151 C156 110.9(3) . .
C1 C15 C151 C156 -71.4(3) 3_575 .
C14 C15 C151 C152 -74.9(3) . .
C1 C15 C151 C152 102.8(3) 3_575 .
C156 C151 C152 C153 -0.2(4) . .
C15 C151 C152 C153 -174.5(2) . .
C156 C151 C152 C159 179.1(3) . .
C15 C151 C152 C159 4.8(4) . .
C151 C152 C153 C154 1.0(5) . .
C159 C152 C153 C154 -178.4(3) . .
C152 C153 C154 C155 -0.9(5) . .
C152 C153 C154 C158 179.1(3) . .
C153 C154 C155 C156 0.1(5) . .
C158 C154 C155 C156 -179.9(3) . .
C152 C151 C156 C155 -0.5(4) . .
C15 C151 C156 C155 173.8(3) . .
C152 C151 C156 C157 178.6(3) . .
C15 C151 C156 C157 -7.1(4) . .
C154 C155 C156 C151 0.6(5) . .
C154 C155 C156 C157 -178.5(3) . .
C6S C1S C2S C3S -7(4) 2_455 .
C1S C2S C3S C4S -63(3) . .
C2S C3S C4S C5S -158.8(12) . .
C3S C4S C5S C6S -174.4(12) . .
C4S C5S C6S C1S 51(2) . 2_445
