#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/12/4001279.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_4001279
loop_
_publ_author_name
'Nakanishi, Tatsuaki'
'Kojima, Takahiko'
'Ohkubo, Kei'
'Hasobe, Taku'
'Nakayama, Ken-ichi'
'Fukuzumi, Shunichi'
_publ_section_title
;
 Photoconductivity of Porphyrin Nanochannels Composed of Diprotonated
 Porphyrin Dications with Saddle Distortion and Electron Donors
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7492
_journal_paper_doi               10.1021/cm802460t
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         'C99 H72 Cl2 N6 O2 S2 '
_chemical_formula_sum            'C99 H72 Cl2 N6 O2 S2'
_chemical_formula_weight         1512.72
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.493(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.4113(14)
_cell_length_b                   25.1250(17)
_cell_length_c                   19.4361(17)
_cell_measurement_reflns_used    5481
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      3.1
_cell_volume                     8063.4(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.635
_diffrn_measured_fraction_theta_max 0.635
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17481
_diffrn_reflns_theta_full        27.36
_diffrn_reflns_theta_max         27.36
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pletelet
_exptl_crystal_F_000             3160.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.06
_refine_diff_density_min         -0.54
_refine_ls_extinction_coef       0.00043(16)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.290
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     502
_refine_ls_number_reflns         5807
_refine_ls_R_factor_gt           0.0904
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0500P)²+30.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2218
_reflns_number_gt                3179
_reflns_number_total             5807
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            cm802460t_si_001.cif
_cod_data_source_block           '___PNC-TTF_080307'
_cod_original_formula_sum        'C99 H72 Cl2 N6 O2 S2 '
_cod_database_code               4001279
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+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
Cl(1) Cl 0.51786(10) 0.07908(6) 0.38087(8) 0.0512(4) Uani 1.00 1 d .
S(1) S 0.2879(2) 0.23405(16) -0.0953(2) 0.0682(10) Uiso 0.50 1 d P
S(2) S 0.3229(2) 0.18057(14) 0.04663(18) 0.0532(8) Uiso 0.50 1 d P
O(1) O 0.2064(13) 0.3198(8) 0.0784(11) 0.202(8) Uiso 0.50 1 d P
O(2) O 0.2757(5) 0.2109(3) 0.0614(4) 0.066(2) Uiso 0.50 1 d P
N(1) N 0.4098(2) 0.01943(18) 0.2372(2) 0.0396(11) Uani 1.00 1 d .
N(2) N 0.4088(2) 0.14012(18) 0.2294(2) 0.0383(11) Uani 1.00 1 d .
N(3) N 0.2983(5) -0.0634(3) 0.3269(4) 0.120(3) Uani 1.00 1 d .
C(1) C 0.5000 -0.0573(3) 0.2500 0.0393(19) Uani 1.00 2 d S
C(2) C 0.4277(3) -0.0297(2) 0.2159(3) 0.0407(14) Uani 1.00 1 d .
C(3) C 0.3594(3) -0.0454(2) 0.1547(3) 0.0430(14) Uani 1.00 1 d .
C(4) C 0.3028(3) -0.0058(2) 0.1429(2) 0.0399(14) Uani 1.00 1 d .
C(5) C 0.3332(3) 0.0345(2) 0.1973(2) 0.0376(13) Uani 1.00 1 d .
C(6) C 0.2946(3) 0.0799(2) 0.2127(2) 0.0368(13) Uani 1.00 1 d .
C(7) C 0.3388(3) 0.1255(2) 0.2436(2) 0.0369(13) Uani 1.00 1 d .
C(8) C 0.3232(3) 0.1652(2) 0.2911(2) 0.0394(14) Uani 1.00 1 d .
C(9) C 0.3822(3) 0.2042(2) 0.3009(3) 0.0445(15) Uani 1.00 1 d .
C(10) C 0.4344(3) 0.1887(2) 0.2609(3) 0.0404(14) Uani 1.00 1 d .
C(11) C 0.5000 0.2157(3) 0.2500 0.043(2) Uani 1.00 2 d S
C(12) C 0.5000 -0.1157(3) 0.2500 0.043(2) Uani 1.00 2 d S
C(13) C 0.4404(4) -0.1442(2) 0.2676(3) 0.0573(17) Uani 1.00 1 d .
C(14) C 0.4400(5) -0.1998(2) 0.2683(3) 0.080(2) Uani 1.00 1 d .
C(15) C 0.5000 -0.2274(4) 0.2500 0.082(3) Uani 1.00 2 d S
C(16) C 0.3597(3) -0.0919(2) 0.1078(2) 0.0399(14) Uani 1.00 1 d .
C(17) C 0.3059(3) -0.1335(2) 0.1018(3) 0.0477(15) Uani 1.00 1 d .
C(18) C 0.3082(3) -0.1775(2) 0.0593(3) 0.0541(17) Uani 1.00 1 d .
C(19) C 0.3633(4) -0.1795(2) 0.0220(3) 0.0550(17) Uani 1.00 1 d .
C(20) C 0.4165(4) -0.1378(2) 0.0265(3) 0.0592(18) Uani 1.00 1 d .
C(21) C 0.4151(3) -0.0946(2) 0.0698(3) 0.0528(17) Uani 1.00 1 d .
C(22) C 0.2311(3) 0.0028(2) 0.0782(3) 0.0460(15) Uani 1.00 1 d .
C(23) C 0.1635(3) -0.0302(2) 0.0590(3) 0.0634(19) Uani 1.00 1 d .
C(24) C 0.0980(4) -0.0188(3) -0.0029(4) 0.074(2) Uani 1.00 1 d .
C(25) C 0.0988(5) 0.0244(4) -0.0452(4) 0.084(2) Uani 1.00 1 d .
C(26) C 0.1648(5) 0.0566(3) -0.0264(4) 0.088(2) Uani 1.00 1 d .
C(27) C 0.2299(4) 0.0464(3) 0.0347(3) 0.068(2) Uani 1.00 1 d .
C(28) C 0.2056(3) 0.0793(2) 0.1975(2) 0.0398(13) Uani 1.00 1 d .
C(29) C 0.1677(3) 0.0345(2) 0.2128(3) 0.0487(15) Uani 1.00 1 d .
C(30) C 0.0854(3) 0.0343(2) 0.2022(3) 0.0541(17) Uani 1.00 1 d .
C(31) C 0.0393(4) 0.0799(3) 0.1766(3) 0.0608(18) Uani 1.00 1 d .
C(32) C 0.0775(4) 0.1243(3) 0.1608(3) 0.0614(19) Uani 1.00 1 d .
C(33) C 0.1594(3) 0.1240(2) 0.1706(3) 0.0507(16) Uani 1.00 1 d .
C(34) C 0.2655(3) 0.1577(2) 0.3312(2) 0.0408(14) Uani 1.00 1 d .
C(35) C 0.2625(3) 0.1091(2) 0.3649(3) 0.0490(15) Uani 1.00 1 d .
C(36) C 0.2103(3) 0.1005(2) 0.4037(3) 0.0515(16) Uani 1.00 1 d .
C(37) C 0.1572(3) 0.1407(2) 0.4085(3) 0.0541(17) Uani 1.00 1 d .
C(38) C 0.1584(3) 0.1889(2) 0.3752(3) 0.0551(17) Uani 1.00 1 d .
C(39) C 0.2117(3) 0.1977(2) 0.3365(3) 0.0484(15) Uani 1.00 1 d .
C(40) C 0.4067(4) 0.2467(2) 0.3566(4) 0.0635(19) Uani 1.00 1 d .
C(41) C 0.4776(5) 0.2398(3) 0.4132(4) 0.088(2) Uani 1.00 1 d .
C(42) C 0.5090(7) 0.2790(5) 0.4652(5) 0.127(4) Uani 1.00 1 d .
C(43) C 0.4685(8) 0.3234(6) 0.4615(8) 0.170(7) Uani 1.00 1 d .
C(44) C 0.3976(7) 0.3319(4) 0.4095(9) 0.209(9) Uani 1.00 1 d .
C(45) C 0.3641(5) 0.2927(3) 0.3534(7) 0.141(4) Uani 1.00 1 d .
C(46) C 0.5000 0.2754(4) 0.2500 0.060(2) Uani 1.00 2 d S
C(47) C 0.4322(5) 0.3036(3) 0.2134(4) 0.094(2) Uani 1.00 1 d .
C(48) C 0.4321(8) 0.3593(4) 0.2141(7) 0.145(5) Uani 1.00 1 d .
C(49) C 0.5000 0.3852(7) 0.2500 0.141(7) Uani 1.00 2 d S
C(50) C 0.2698(7) 0.2326(4) -0.0114(6) 0.045(3) Uiso 0.50 1 d P
C(51) C 0.3560(9) 0.1821(5) -0.0775(9) 0.088(5) Uiso 0.50 1 d P
C(52) C 0.3652(7) 0.1555(5) -0.0145(6) 0.058(3) Uiso 0.50 1 d P
C(53) C 0.3831(5) -0.0115(3) 0.4426(4) 0.089(2) Uani 1.00 1 d .
C(54) C 0.3350(6) -0.0401(3) 0.3788(5) 0.091(2) Uani 1.00 1 d .
H(1) H 0.3989 -0.1255 0.2794 0.069 Uiso 1.00 1 c R
H(2) H 0.3992 -0.2186 0.2812 0.096 Uiso 1.00 1 c R
H(3) H 0.5000 -0.2652 0.2500 0.099 Uiso 1.00 2 c R
H(4) H 0.2672 -0.1319 0.1269 0.057 Uiso 1.00 1 c R
H(5) H 0.2717 -0.2062 0.0561 0.065 Uiso 1.00 1 c R
H(6) H 0.3647 -0.2096 -0.0071 0.066 Uiso 1.00 1 c R
H(7) H 0.4539 -0.1390 -0.0001 0.071 Uiso 1.00 1 c R
H(8) H 0.4525 -0.0663 0.0736 0.063 Uiso 1.00 1 c R
H(9) H 0.1618 -0.0605 0.0877 0.076 Uiso 1.00 1 c R
H(10) H 0.0521 -0.0415 -0.0156 0.089 Uiso 1.00 1 c R
H(11) H 0.0540 0.0317 -0.0871 0.101 Uiso 1.00 1 c R
H(12) H 0.1661 0.0866 -0.0557 0.106 Uiso 1.00 1 c R
H(13) H 0.2750 0.0699 0.0471 0.081 Uiso 1.00 1 c R
H(14) H 0.1987 0.0034 0.2308 0.058 Uiso 1.00 1 c R
H(15) H 0.0601 0.0031 0.2125 0.065 Uiso 1.00 1 c R
H(16) H -0.0171 0.0803 0.1701 0.073 Uiso 1.00 1 c R
H(17) H 0.0468 0.1555 0.1429 0.074 Uiso 1.00 1 c R
H(18) H 0.1843 0.1548 0.1588 0.061 Uiso 1.00 1 c R
H(19) H 0.2976 0.0812 0.3609 0.059 Uiso 1.00 1 c R
H(20) H 0.2102 0.0673 0.4271 0.062 Uiso 1.00 1 c R
H(21) H 0.1202 0.1349 0.4346 0.065 Uiso 1.00 1 c R
H(22) H 0.1224 0.2164 0.3789 0.066 Uiso 1.00 1 c R
H(23) H 0.2117 0.2311 0.3135 0.058 Uiso 1.00 1 c R
H(24) H 0.5061 0.2072 0.4168 0.106 Uiso 1.00 1 c R
H(25) H 0.5588 0.2736 0.5027 0.153 Uiso 1.00 1 c R
H(26) H 0.4899 0.3504 0.4966 0.204 Uiso 1.00 1 c R
H(27) H 0.3689 0.3640 0.4095 0.251 Uiso 1.00 1 c R
H(28) H 0.3145 0.2989 0.3159 0.170 Uiso 1.00 1 c R
H(29) H 0.3844 0.2851 0.1871 0.113 Uiso 1.00 1 c R
H(30) H 0.3843 0.3785 0.1893 0.174 Uiso 1.00 1 c R
H(31) H 0.5000 0.4231 0.2500 0.169 Uiso 1.00 2 c R
H(32) H 0.4431 0.0387 0.2718 0.048 Uiso 1.00 1 c R
H(33) H 0.4331 0.1213 0.2042 0.046 Uiso 1.00 1 c R
H(34) H 0.3985 -0.0357 0.4843 0.107 Uiso 1.00 1 c R
H(35) H 0.3513 0.0181 0.4523 0.107 Uiso 1.00 1 c R
H(36) H 0.4320 0.0025 0.4343 0.107 Uiso 1.00 1 c R
H(37) H 0.3852 0.1727 -0.1096 0.105 Uiso 0.50 1 c R
H(38) H 0.3949 0.1231 -0.0046 0.069 Uiso 0.50 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O(1) S(1) O(2) 126.8(11) yes 7_555 7_555
O(1) S(1) C(50) 77.3(10) yes 7_555 .
O(1) S(1) C(51) 38.9(11) yes 7_555 .
O(2) S(1) C(50) 55.3(4) yes 7_555 .
O(2) S(1) C(51) 150.7(6) yes 7_555 .
C(50) S(1) C(51) 96.5(7) yes . .
O(2) S(2) C(50) 55.8(6) yes . .
O(2) S(2) C(52) 150.1(6) yes . .
C(50) S(2) C(52) 94.7(6) yes . .
S(1) O(1) C(51) 87.5(17) yes 7_555 7_555
S(1) O(1) C(52) 123.3(14) yes 7_555 7_555
C(51) O(1) C(52) 57.9(13) yes 7_555 7_555
S(1) O(2) S(2) 171.8(6) yes 7_555 .
S(1) O(2) C(50) 100.4(6) yes 7_555 .
S(1) O(2) C(50) 55.1(5) yes 7_555 7_555
S(2) O(2) C(50) 81.6(7) yes . .
S(2) O(2) C(50) 126.4(8) yes . 7_555
C(50) O(2) C(50) 45.3(6) yes . 7_555
C(2) N(1) C(5) 110.6(4) yes . .
C(7) N(2) C(10) 109.3(4) yes . .
C(2) C(1) C(2) 120.8(6) yes . 2_655
C(2) C(1) C(12) 119.6(3) yes . .
C(2) C(1) C(12) 119.6(3) yes 2_655 .
N(1) C(2) C(1) 124.0(4) yes . .
N(1) C(2) C(3) 106.8(4) yes . .
C(1) C(2) C(3) 129.3(5) yes . .
C(2) C(3) C(4) 107.5(4) yes . .
C(2) C(3) C(16) 124.0(5) yes . .
C(4) C(3) C(16) 127.8(4) yes . .
C(3) C(4) C(5) 108.1(4) yes . .
C(3) C(4) C(22) 128.2(5) yes . .
C(5) C(4) C(22) 122.5(5) yes . .
N(1) C(5) C(4) 106.8(4) yes . .
N(1) C(5) C(6) 123.4(4) yes . .
C(4) C(5) C(6) 129.8(4) yes . .
C(5) C(6) C(7) 121.3(5) yes . .
C(5) C(6) C(28) 119.3(4) yes . .
C(7) C(6) C(28) 119.3(5) yes . .
N(2) C(7) C(6) 122.0(5) yes . .
N(2) C(7) C(8) 107.4(4) yes . .
C(6) C(7) C(8) 130.5(5) yes . .
C(7) C(8) C(9) 107.2(5) yes . .
C(7) C(8) C(34) 123.4(5) yes . .
C(9) C(8) C(34) 128.2(5) yes . .
C(8) C(9) C(10) 107.6(5) yes . .
C(8) C(9) C(40) 129.6(6) yes . .
C(10) C(9) C(40) 120.6(5) yes . .
N(2) C(10) C(9) 108.2(5) yes . .
N(2) C(10) C(11) 121.9(5) yes . .
C(9) C(10) C(11) 129.9(5) yes . .
C(10) C(11) C(10) 122.1(6) yes . 2_655
C(10) C(11) C(46) 119.0(3) yes . .
C(10) C(11) C(46) 119.0(3) yes 2_655 .
C(1) C(12) C(13) 121.0(3) yes . .
C(1) C(12) C(13) 121.0(3) yes . 2_655
C(13) C(12) C(13) 117.9(6) yes . 2_655
C(12) C(13) C(14) 121.6(7) yes . .
C(13) C(14) C(15) 119.3(8) yes . .
C(14) C(15) C(14) 120.2(8) yes . 2_655
C(3) C(16) C(17) 120.8(5) yes . .
C(3) C(16) C(21) 120.3(5) yes . .
C(17) C(16) C(21) 118.9(5) yes . .
C(16) C(17) C(18) 120.4(6) yes . .
C(17) C(18) C(19) 119.9(6) yes . .
C(18) C(19) C(20) 120.4(6) yes . .
C(19) C(20) C(21) 119.5(7) yes . .
C(16) C(21) C(20) 120.9(6) yes . .
C(4) C(22) C(23) 123.8(5) yes . .
C(4) C(22) C(27) 118.7(5) yes . .
C(23) C(22) C(27) 117.5(5) yes . .
C(22) C(23) C(24) 119.9(6) yes . .
C(23) C(24) C(25) 121.4(7) yes . .
C(24) C(25) C(26) 118.7(6) yes . .
C(25) C(26) C(27) 120.9(8) yes . .
C(22) C(27) C(26) 121.5(7) yes . .
C(6) C(28) C(29) 120.3(5) yes . .
C(6) C(28) C(33) 120.9(5) yes . .
C(29) C(28) C(33) 118.8(5) yes . .
C(28) C(29) C(30) 120.9(5) yes . .
C(29) C(30) C(31) 120.1(6) yes . .
C(30) C(31) C(32) 118.6(6) yes . .
C(31) C(32) C(33) 121.0(6) yes . .
C(28) C(33) C(32) 120.6(6) yes . .
C(8) C(34) C(35) 119.8(5) yes . .
C(8) C(34) C(39) 122.3(5) yes . .
C(35) C(34) C(39) 118.0(6) yes . .
C(34) C(35) C(36) 121.7(6) yes . .
C(35) C(36) C(37) 119.6(6) yes . .
C(36) C(37) C(38) 119.9(6) yes . .
C(37) C(38) C(39) 120.5(6) yes . .
C(34) C(39) C(38) 120.3(5) yes . .
C(9) C(40) C(41) 118.0(6) yes . .
C(9) C(40) C(45) 123.4(7) yes . .
C(41) C(40) C(45) 118.5(7) yes . .
C(40) C(41) C(42) 122.5(8) yes . .
C(41) C(42) C(43) 118.9(10) yes . .
C(42) C(43) C(44) 121.7(13) yes . .
C(43) C(44) C(45) 121.0(12) yes . .
C(40) C(45) C(44) 117.3(8) yes . .
C(11) C(46) C(47) 121.2(4) yes . .
C(11) C(46) C(47) 121.2(4) yes . 2_655
C(47) C(46) C(47) 117.5(8) yes . 2_655
C(46) C(47) C(48) 121.1(8) yes . .
C(47) C(48) C(49) 119.2(11) yes . .
C(48) C(49) C(48) 121.7(14) yes . 2_655
S(1) C(50) S(2) 113.2(7) yes . .
S(1) C(50) O(2) 155.7(9) yes . .
S(1) C(50) O(2) 69.7(5) yes . 7_555
S(1) C(50) C(50) 125.7(9) yes . 7_555
S(2) C(50) O(2) 42.6(4) yes . .
S(2) C(50) O(2) 173.5(7) yes . 7_555
S(2) C(50) C(50) 120.8(9) yes . 7_555
O(2) C(50) O(2) 134.7(9) yes . 7_555
O(2) C(50) C(50) 78.7(9) yes . 7_555
O(2) C(50) C(50) 56.0(7) yes 7_555 7_555
S(1) C(51) O(1) 53.6(13) yes . 7_555
S(1) C(51) C(52) 115.4(13) yes . .
O(1) C(51) C(52) 79.7(17) yes 7_555 .
S(2) C(52) O(1) 89.7(11) yes . 7_555
S(2) C(52) C(51) 119.5(11) yes . .
O(1) C(52) C(51) 42.4(12) yes 7_555 .
N(3) C(54) C(53) 178.0(12) yes . .
C(2) N(1) H(32) 124.7 no . .
C(5) N(1) H(32) 124.7 no . .
C(7) N(2) H(33) 125.4 no . .
C(10) N(2) H(33) 125.4 no . .
C(12) C(13) H(1) 119.2 no . .
C(14) C(13) H(1) 119.2 no . .
C(13) C(14) H(2) 120.4 no . .
C(15) C(14) H(2) 120.3 no . .
C(14) C(15) H(3) 119.9 no . .
C(14) C(15) H(3) 119.9 no 2_655 .
C(16) C(17) H(4) 119.8 no . .
C(18) C(17) H(4) 119.8 no . .
C(17) C(18) H(5) 120.0 no . .
C(19) C(18) H(5) 120.0 no . .
C(18) C(19) H(6) 119.8 no . .
C(20) C(19) H(6) 119.8 no . .
C(19) C(20) H(7) 120.2 no . .
C(21) C(20) H(7) 120.2 no . .
C(16) C(21) H(8) 119.6 no . .
C(20) C(21) H(8) 119.6 no . .
C(22) C(23) H(9) 120.1 no . .
C(24) C(23) H(9) 120.1 no . .
C(23) C(24) H(10) 119.3 no . .
C(25) C(24) H(10) 119.3 no . .
C(24) C(25) H(11) 120.6 no . .
C(26) C(25) H(11) 120.6 no . .
C(25) C(26) H(12) 119.5 no . .
C(27) C(26) H(12) 119.5 no . .
C(22) C(27) H(13) 119.2 no . .
C(26) C(27) H(13) 119.2 no . .
C(28) C(29) H(14) 119.5 no . .
C(30) C(29) H(14) 119.6 no . .
C(29) C(30) H(15) 120.0 no . .
C(31) C(30) H(15) 119.9 no . .
C(30) C(31) H(16) 120.7 no . .
C(32) C(31) H(16) 120.7 no . .
C(31) C(32) H(17) 119.5 no . .
C(33) C(32) H(17) 119.5 no . .
C(28) C(33) H(18) 119.7 no . .
C(32) C(33) H(18) 119.7 no . .
C(34) C(35) H(19) 119.1 no . .
C(36) C(35) H(19) 119.1 no . .
C(35) C(36) H(20) 120.2 no . .
C(37) C(36) H(20) 120.2 no . .
C(36) C(37) H(21) 120.1 no . .
C(38) C(37) H(21) 120.1 no . .
C(37) C(38) H(22) 119.7 no . .
C(39) C(38) H(22) 119.7 no . .
C(34) C(39) H(23) 119.9 no . .
C(38) C(39) H(23) 119.9 no . .
C(40) C(41) H(24) 118.8 no . .
C(42) C(41) H(24) 118.8 no . .
C(41) C(42) H(25) 120.6 no . .
C(43) C(42) H(25) 120.6 no . .
C(42) C(43) H(26) 119.1 no . .
C(44) C(43) H(26) 119.1 no . .
C(43) C(44) H(27) 119.5 no . .
C(45) C(44) H(27) 119.5 no . .
C(40) C(45) H(28) 121.3 no . .
C(44) C(45) H(28) 121.3 no . .
C(46) C(47) H(29) 119.4 no . .
C(48) C(47) H(29) 119.5 no . .
C(47) C(48) H(30) 120.4 no . .
C(49) C(48) H(30) 120.4 no . .
C(48) C(49) H(31) 119.1 no . .
C(48) C(49) H(31) 119.1 no 2_655 .
S(1) C(51) H(37) 122.3 no . .
O(1) C(51) H(37) 136.2 no 7_555 .
C(52) C(51) H(37) 122.3 no . .
S(2) C(52) H(38) 120.3 no . .
O(1) C(52) H(38) 137.6 no 7_555 .
C(51) C(52) H(38) 120.2 no . .
C(54) C(53) H(34) 109.5 no . .
C(54) C(53) H(35) 109.5 no . .
C(54) C(53) H(36) 109.5 no . .
H(34) C(53) H(35) 109.5 no . .
H(34) C(53) H(36) 109.5 no . .
H(35) C(53) H(36) 109.5 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
S(1) O(2) 2.009(10) yes 7_555
S(1) C(50) 1.757(13) yes .
S(1) C(51) 1.723(15) yes .
S(2) O(2) 1.220(10) yes .
S(2) C(50) 1.781(11) yes .
S(2) C(52) 1.705(15) yes .
O(2) C(50) 1.489(15) yes .
O(2) C(50) 1.761(13) yes 7_555
N(1) C(2) 1.368(7) yes .
N(1) C(5) 1.367(6) yes .
N(2) C(7) 1.382(7) yes .
N(2) C(10) 1.375(6) yes .
N(3) C(54) 1.167(12) yes .
C(1) C(2) 1.406(6) yes .
C(1) C(2) 1.406(6) yes 2_655
C(1) C(12) 1.467(10) yes .
C(2) C(3) 1.446(7) yes .
C(3) C(4) 1.368(8) yes .
C(3) C(16) 1.483(8) yes .
C(4) C(5) 1.437(7) yes .
C(4) C(22) 1.479(7) yes .
C(5) C(6) 1.405(8) yes .
C(6) C(7) 1.402(7) yes .
C(6) C(28) 1.483(8) yes .
C(7) C(8) 1.443(8) yes .
C(8) C(9) 1.389(8) yes .
C(8) C(34) 1.467(9) yes .
C(9) C(10) 1.427(9) yes .
C(9) C(40) 1.482(9) yes .
C(10) C(11) 1.400(7) yes .
C(11) C(46) 1.500(12) yes .
C(12) C(13) 1.390(8) yes .
C(12) C(13) 1.390(8) yes 2_655
C(13) C(14) 1.397(9) yes .
C(14) C(15) 1.391(10) yes .
C(16) C(17) 1.383(8) yes .
C(16) C(21) 1.391(9) yes .
C(17) C(18) 1.388(9) yes .
C(18) C(19) 1.375(10) yes .
C(19) C(20) 1.382(9) yes .
C(20) C(21) 1.379(9) yes .
C(22) C(23) 1.390(8) yes .
C(22) C(27) 1.379(9) yes .
C(23) C(24) 1.399(9) yes .
C(24) C(25) 1.363(12) yes .
C(25) C(26) 1.358(12) yes .
C(26) C(27) 1.382(9) yes .
C(28) C(29) 1.385(9) yes .
C(28) C(33) 1.384(8) yes .
C(29) C(30) 1.382(9) yes .
C(30) C(31) 1.396(10) yes .
C(31) C(32) 1.383(11) yes .
C(32) C(33) 1.377(10) yes .
C(34) C(35) 1.394(8) yes .
C(34) C(39) 1.400(8) yes .
C(35) C(36) 1.369(10) yes .
C(36) C(37) 1.392(9) yes .
C(37) C(38) 1.375(10) yes .
C(38) C(39) 1.385(10) yes .
C(40) C(41) 1.379(10) yes .
C(40) C(45) 1.365(11) yes .
C(41) C(42) 1.391(13) yes .
C(42) C(43) 1.31(2) yes .
C(43) C(44) 1.342(18) yes .
C(44) C(45) 1.446(18) yes .
C(46) C(47) 1.367(9) yes .
C(46) C(47) 1.367(9) yes 2_655
C(47) C(48) 1.400(12) yes .
C(48) C(49) 1.336(14) yes .
C(50) C(50) 1.278(18) yes 7_555
C(51) C(52) 1.36(2) yes .
C(53) C(54) 1.448(11) yes .
N(1) H(32) 0.880 no .
N(2) H(33) 0.880 no .
C(13) H(1) 0.950 no .
C(14) H(2) 0.950 no .
C(15) H(3) 0.949 no .
C(17) H(4) 0.950 no .
C(18) H(5) 0.950 no .
C(19) H(6) 0.950 no .
C(20) H(7) 0.950 no .
C(21) H(8) 0.950 no .
C(23) H(9) 0.950 no .
C(24) H(10) 0.950 no .
C(25) H(11) 0.950 no .
C(26) H(12) 0.950 no .
C(27) H(13) 0.950 no .
C(29) H(14) 0.950 no .
C(30) H(15) 0.950 no .
C(31) H(16) 0.950 no .
C(32) H(17) 0.950 no .
C(33) H(18) 0.950 no .
C(35) H(19) 0.950 no .
C(36) H(20) 0.950 no .
C(37) H(21) 0.950 no .
C(38) H(22) 0.950 no .
C(39) H(23) 0.950 no .
C(41) H(24) 0.950 no .
C(42) H(25) 0.950 no .
C(43) H(26) 0.950 no .
C(44) H(27) 0.950 no .
C(45) H(28) 0.950 no .
C(47) H(29) 0.950 no .
C(48) H(30) 0.950 no .
C(49) H(31) 0.951 no .
C(51) H(37) 0.950 no .
C(52) H(38) 0.950 no .
C(53) H(34) 0.980 no .
C(53) H(35) 0.980 no .
C(53) H(36) 0.980 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Cl(1) N(1) 3.201(4) .
Cl(1) N(1) 3.306(5) 2_655
Cl(1) N(2) 3.329(4) .
Cl(1) N(2) 3.211(5) 2_655
Cl(1) C(5) 3.575(6) 2_655
Cl(1) C(7) 3.595(4) .
Cl(1) C(52) 3.350(11) 2_655
S(1) O(1) 1.39(2) 7_555
S(2) O(1) 2.32(2) 7_555
S(2) N(2) 3.538(5) .
O(1) S(1) 1.39(2) 7_555
O(1) S(2) 2.32(2) 7_555
O(1) O(2) 3.05(2) .
O(1) O(2) 2.93(2) 7_555
O(1) N(3) 3.48(2) 6_555
O(1) C(50) 3.21(2) .
O(1) C(50) 1.99(2) 7_555
O(1) C(51) 1.08(3) 7_555
O(1) C(52) 1.58(2) 7_555
O(2) O(1) 3.05(2) .
O(2) O(1) 2.93(2) 7_555
N(1) Cl(1) 3.201(4) .
N(1) Cl(1) 3.306(5) 2_655
N(2) Cl(1) 3.329(4) .
N(2) Cl(1) 3.211(5) 2_655
N(2) S(2) 3.538(5) .
N(3) O(1) 3.48(2) 6_545
N(3) C(29) 3.598(10) .
N(3) C(51) 3.488(16) 4_555
C(5) Cl(1) 3.575(6) 2_655
C(7) Cl(1) 3.595(4) .
C(17) C(44) 3.587(15) 6_545
C(18) C(36) 3.539(8) 4_554
C(18) C(37) 3.387(7) 4_554
C(18) C(38) 3.571(9) 6_545
C(19) C(34) 3.597(7) 4_554
C(19) C(35) 3.482(8) 4_554
C(19) C(36) 3.526(8) 4_554
C(20) C(35) 3.497(7) 4_554
C(21) C(53) 3.556(10) 4_554
C(24) C(24) 3.578(11) 3_555
C(29) N(3) 3.598(10) .
C(31) C(31) 3.535(10) 2_555
C(34) C(19) 3.597(7) 4_555
C(35) C(19) 3.482(8) 4_555
C(35) C(20) 3.497(7) 4_555
C(36) C(18) 3.539(8) 4_555
C(36) C(19) 3.526(8) 4_555
C(37) C(18) 3.387(7) 4_555
C(38) C(18) 3.571(9) 6_555
C(41) C(52) 3.528(14) 2_655
C(44) C(17) 3.587(15) 6_555
C(50) O(1) 3.21(2) .
C(50) O(1) 1.99(2) 7_555
C(51) O(1) 1.08(3) 7_555
C(51) N(3) 3.488(16) 4_554
C(52) Cl(1) 3.350(11) 2_655
C(52) O(1) 1.58(2) 7_555
C(52) C(41) 3.528(14) 2_655
C(52) C(54) 3.507(16) 4_554
C(53) C(21) 3.556(10) 4_555
C(54) C(52) 3.507(16) 4_555
Cl(1) H(7) 3.239 4_555
Cl(1) H(13) 3.438 2_655
Cl(1) H(24) 3.314 .
Cl(1) H(32) 2.338 .
Cl(1) H(32) 3.403 2_655
Cl(1) H(33) 3.447 .
Cl(1) H(33) 2.342 2_655
Cl(1) H(34) 2.785 3_656
Cl(1) H(36) 2.829 .
Cl(1) H(38) 2.645 2_655
S(1) H(2) 3.553 4_554
S(1) H(18) 3.152 7_555
S(1) H(25) 2.881 2_655
S(1) H(29) 3.002 7_555
S(2) H(13) 2.904 .
S(2) H(24) 2.912 2_655
S(2) H(25) 3.445 2_655
S(2) H(33) 3.398 .
O(1) H(12) 3.356 7_555
O(1) H(25) 3.445 8_454
O(1) H(29) 3.267 .
O(1) H(30) 3.490 .
O(1) H(37) 1.887 7_555
O(1) H(38) 2.370 7_555
O(2) H(13) 3.554 .
O(2) H(18) 3.164 .
O(2) H(29) 3.176 .
N(3) H(1) 2.715 .
N(3) H(14) 2.695 .
N(3) H(30) 3.420 6_545
N(3) H(37) 3.188 4_555
N(3) H(38) 3.508 4_555
C(13) H(37) 2.931 4_555
C(14) H(22) 3.439 6_545
C(14) H(23) 3.140 6_545
C(14) H(37) 2.906 4_555
C(15) H(22) 3.070 5_545
C(15) H(22) 3.070 6_545
C(16) H(35) 3.508 4_554
C(17) H(27) 2.982 6_545
C(17) H(28) 3.461 6_545
C(18) H(21) 3.563 4_554
C(18) H(22) 3.016 6_545
C(18) H(23) 3.472 6_545
C(18) H(27) 3.485 6_545
C(19) H(22) 3.213 6_545
C(20) H(19) 3.528 4_554
C(20) H(24) 3.480 4_554
C(20) H(35) 3.373 4_554
C(20) H(37) 3.429 3_655
C(20) H(38) 3.461 3_655
C(21) H(35) 2.921 4_554
C(21) H(36) 3.586 4_554
C(22) H(20) 3.345 4_554
C(23) H(20) 3.070 4_554
C(23) H(21) 3.488 4_554
C(23) H(27) 2.824 6_545
C(24) H(10) 3.139 3_555
C(24) H(16) 3.470 3_555
C(24) H(20) 2.974 4_554
C(24) H(21) 3.230 4_554
C(24) H(27) 3.411 6_545
C(25) H(10) 3.233 3_555
C(25) H(16) 3.556 3_555
C(25) H(20) 3.167 4_554
C(26) H(20) 3.405 4_554
C(26) H(30) 3.420 7_555
C(27) H(20) 3.493 4_554
C(27) H(34) 3.388 4_554
C(27) H(35) 3.435 4_554
C(30) H(11) 3.194 3_555
C(30) H(15) 3.528 2_555
C(30) H(16) 3.283 2_555
C(30) H(31) 3.429 5_445
C(31) H(10) 3.177 3_555
C(31) H(11) 3.425 3_555
C(31) H(16) 3.124 2_555
C(31) H(21) 3.239 2_555
C(32) H(21) 3.363 2_555
C(32) H(26) 3.134 8_454
C(34) H(6) 3.334 4_555
C(35) H(6) 3.595 4_555
C(35) H(35) 2.973 .
C(36) H(16) 3.250 2_555
C(36) H(35) 3.121 .
C(37) H(5) 3.360 4_555
C(37) H(16) 2.867 2_555
C(37) H(17) 3.390 2_555
C(38) H(3) 3.256 5_455
C(38) H(5) 3.470 4_555
C(38) H(5) 3.029 6_555
C(38) H(16) 3.591 2_555
C(38) H(17) 3.576 2_555
C(39) H(2) 3.253 6_555
C(39) H(5) 3.144 6_555
C(39) H(6) 3.360 4_555
C(40) H(6) 3.106 4_555
C(41) H(6) 2.961 4_555
C(41) H(7) 3.142 4_555
C(42) H(6) 3.239 4_555
C(43) H(6) 3.538 4_555
C(43) H(17) 3.394 8_555
C(43) H(21) 3.087 7_556
C(44) H(4) 2.876 6_555
C(44) H(5) 3.362 6_555
C(44) H(9) 2.902 6_555
C(44) H(21) 3.250 7_556
C(45) H(4) 3.085 6_555
C(45) H(5) 3.366 6_555
C(45) H(6) 3.420 4_555
C(48) H(12) 3.303 7_555
C(49) H(15) 3.300 5_555
C(49) H(15) 3.300 6_555
C(50) H(25) 3.109 2_655
C(51) H(1) 3.410 4_554
C(51) H(2) 3.203 4_554
C(51) H(7) 3.352 3_655
C(51) H(24) 3.340 2_655
C(51) H(25) 2.868 2_655
C(52) H(7) 3.100 3_655
C(52) H(13) 3.117 .
C(52) H(24) 2.760 2_655
C(52) H(25) 3.227 2_655
C(52) H(34) 3.067 4_554
C(53) H(8) 3.282 2_655
C(53) H(8) 3.133 4_555
C(53) H(13) 3.499 4_555
C(53) H(19) 2.942 .
C(53) H(20) 3.534 .
C(53) H(36) 3.355 3_656
C(53) H(38) 2.972 4_555
C(54) H(1) 3.306 .
C(54) H(8) 3.580 2_655
C(54) H(14) 3.282 .
C(54) H(19) 3.111 .
C(54) H(37) 3.434 4_555
C(54) H(38) 3.013 4_555
H(1) N(3) 2.715 .
H(1) C(51) 3.410 4_555
H(1) C(54) 3.306 .
H(1) H(37) 2.539 4_555
H(2) S(1) 3.553 4_555
H(2) C(39) 3.253 6_545
H(2) C(51) 3.203 4_555
H(2) H(17) 3.492 6_545
H(2) H(22) 3.427 6_545
H(2) H(23) 2.542 6_545
H(2) H(37) 2.495 4_555
H(3) C(38) 3.256 5_545
H(3) C(38) 3.256 6_545
H(3) H(17) 3.169 5_545
H(3) H(17) 3.169 6_545
H(3) H(22) 2.764 5_545
H(3) H(22) 2.764 6_545
H(3) H(23) 3.498 5_545
H(3) H(23) 3.498 6_545
H(4) C(44) 2.876 6_545
H(4) C(45) 3.085 6_545
H(4) H(27) 2.250 6_545
H(4) H(28) 2.701 6_545
H(5) C(37) 3.360 4_554
H(5) C(38) 3.470 4_554
H(5) C(38) 3.029 6_545
H(5) C(39) 3.144 6_545
H(5) C(44) 3.362 6_545
H(5) C(45) 3.366 6_545
H(5) H(5) 3.020 7_545
H(5) H(6) 3.097 7_545
H(5) H(21) 3.434 4_554
H(5) H(22) 2.702 6_545
H(5) H(23) 2.921 6_545
H(5) H(27) 3.255 6_545
H(5) H(28) 3.292 6_545
H(6) C(34) 3.334 4_554
H(6) C(35) 3.595 4_554
H(6) C(39) 3.360 4_554
H(6) C(40) 3.106 4_554
H(6) C(41) 2.961 4_554
H(6) C(42) 3.239 4_554
H(6) C(43) 3.538 4_554
H(6) C(45) 3.420 4_554
H(6) H(5) 3.097 7_545
H(6) H(22) 3.060 6_545
H(6) H(24) 3.249 4_554
H(7) Cl(1) 3.239 4_554
H(7) C(41) 3.142 4_554
H(7) C(51) 3.352 3_655
H(7) C(52) 3.100 3_655
H(7) H(19) 3.486 4_554
H(7) H(24) 2.702 4_554
H(7) H(34) 3.597 2_655
H(7) H(35) 3.496 4_554
H(7) H(37) 3.054 3_655
H(7) H(38) 2.636 3_655
H(8) C(53) 3.282 2_655
H(8) C(53) 3.133 4_554
H(8) C(54) 3.580 2_655
H(8) H(34) 3.232 2_655
H(8) H(34) 3.071 4_554
H(8) H(35) 2.738 4_554
H(8) H(36) 2.695 2_655
H(8) H(36) 3.069 4_554
H(9) C(44) 2.902 6_545
H(9) H(20) 3.486 4_554
H(9) H(21) 3.392 4_554
H(9) H(26) 3.455 6_545
H(9) H(27) 1.976 6_545
H(10) C(24) 3.139 3_555
H(10) C(25) 3.233 3_555
H(10) C(31) 3.177 3_555
H(10) H(10) 2.952 3_555
H(10) H(11) 3.129 3_555
H(10) H(16) 3.030 3_555
H(10) H(20) 3.345 4_554
H(10) H(21) 2.928 4_554
H(10) H(26) 2.866 6_545
H(10) H(27) 3.158 6_545
H(11) C(30) 3.194 3_555
H(11) C(31) 3.425 3_555
H(11) H(10) 3.129 3_555
H(11) H(15) 2.753 3_555
H(11) H(16) 3.207 3_555
H(11) H(30) 3.399 7_555
H(11) H(31) 3.212 7_555
H(12) O(1) 3.356 7_555
H(12) C(48) 3.303 7_555
H(12) H(30) 2.615 7_555
H(13) Cl(1) 3.438 2_655
H(13) S(2) 2.904 .
H(13) O(2) 3.554 .
H(13) C(52) 3.117 .
H(13) C(53) 3.499 4_554
H(13) H(34) 2.919 4_554
H(13) H(35) 3.404 4_554
H(13) H(38) 2.913 .
H(14) N(3) 2.695 .
H(14) C(54) 3.282 .
H(15) C(30) 3.528 2_555
H(15) C(49) 3.300 5_445
H(15) H(11) 2.753 3_555
H(15) H(15) 2.907 2_555
H(15) H(16) 3.258 2_555
H(15) H(31) 2.481 5_445
H(16) C(24) 3.470 3_555
H(16) C(25) 3.556 3_555
H(16) C(30) 3.283 2_555
H(16) C(31) 3.124 2_555
H(16) C(36) 3.250 2_555
H(16) C(37) 2.867 2_555
H(16) C(38) 3.591 2_555
H(16) H(10) 3.030 3_555
H(16) H(11) 3.207 3_555
H(16) H(15) 3.258 2_555
H(16) H(16) 2.971 2_555
H(16) H(20) 3.310 2_555
H(16) H(21) 2.632 2_555
H(17) C(37) 3.390 2_555
H(17) C(38) 3.576 2_555
H(17) C(43) 3.394 8_454
H(17) H(2) 3.492 6_555
H(17) H(3) 3.169 5_455
H(17) H(21) 2.866 2_555
H(17) H(22) 3.225 2_555
H(17) H(25) 3.319 8_454
H(17) H(26) 2.702 8_454
H(18) S(1) 3.152 7_555
H(18) O(2) 3.164 .
H(19) C(20) 3.528 4_555
H(19) C(53) 2.942 .
H(19) C(54) 3.111 .
H(19) H(7) 3.486 4_555
H(19) H(35) 2.344 .
H(19) H(36) 3.049 .
H(20) C(22) 3.345 4_555
H(20) C(23) 3.070 4_555
H(20) C(24) 2.974 4_555
H(20) C(25) 3.167 4_555
H(20) C(26) 3.405 4_555
H(20) C(27) 3.493 4_555
H(20) C(53) 3.534 .
H(20) H(9) 3.486 4_555
H(20) H(10) 3.345 4_555
H(20) H(16) 3.310 2_555
H(20) H(35) 2.653 .
H(21) C(18) 3.563 4_555
H(21) C(23) 3.488 4_555
H(21) C(24) 3.230 4_555
H(21) C(31) 3.239 2_555
H(21) C(32) 3.363 2_555
H(21) C(43) 3.087 7_556
H(21) C(44) 3.250 7_556
H(21) H(5) 3.434 4_555
H(21) H(9) 3.392 4_555
H(21) H(10) 2.928 4_555
H(21) H(16) 2.632 2_555
H(21) H(17) 2.866 2_555
H(21) H(26) 2.688 7_556
H(21) H(27) 2.974 7_556
H(22) C(14) 3.439 6_555
H(22) C(15) 3.070 5_455
H(22) C(18) 3.016 6_555
H(22) C(19) 3.213 6_555
H(22) H(2) 3.427 6_555
H(22) H(3) 2.764 5_455
H(22) H(5) 2.702 6_555
H(22) H(6) 3.060 6_555
H(22) H(17) 3.225 2_555
H(23) C(14) 3.140 6_555
H(23) C(18) 3.472 6_555
H(23) H(2) 2.542 6_555
H(23) H(3) 3.498 5_455
H(23) H(5) 2.921 6_555
H(24) Cl(1) 3.314 .
H(24) S(2) 2.912 2_655
H(24) C(20) 3.480 4_555
H(24) C(51) 3.340 2_655
H(24) C(52) 2.760 2_655
H(24) H(6) 3.249 4_555
H(24) H(7) 2.702 4_555
H(24) H(38) 2.912 2_655
H(25) S(1) 2.881 2_655
H(25) S(2) 3.445 2_655
H(25) O(1) 3.445 8_555
H(25) C(50) 3.109 2_655
H(25) C(51) 2.868 2_655
H(25) C(52) 3.227 2_655
H(25) H(17) 3.319 8_555
H(25) H(37) 3.225 2_655
H(26) C(32) 3.134 8_555
H(26) H(9) 3.455 6_555
H(26) H(10) 2.866 6_555
H(26) H(17) 2.702 8_555
H(26) H(21) 2.688 7_556
H(27) C(17) 2.982 6_555
H(27) C(18) 3.485 6_555
H(27) C(23) 2.824 6_555
H(27) C(24) 3.411 6_555
H(27) H(4) 2.250 6_555
H(27) H(5) 3.255 6_555
H(27) H(9) 1.976 6_555
H(27) H(10) 3.158 6_555
H(27) H(21) 2.974 7_556
H(28) C(17) 3.461 6_555
H(28) H(4) 2.701 6_555
H(28) H(5) 3.292 6_555
H(29) S(1) 3.002 7_555
H(29) O(1) 3.267 .
H(29) O(2) 3.176 .
H(30) O(1) 3.490 .
H(30) N(3) 3.420 6_555
H(30) C(26) 3.420 7_555
H(30) H(11) 3.399 7_555
H(30) H(12) 2.615 7_555
H(31) C(30) 3.429 5_555
H(31) C(30) 3.429 6_555
H(31) H(11) 3.212 7_555
H(31) H(11) 3.212 8_555
H(31) H(15) 2.481 5_555
H(31) H(15) 2.481 6_555
H(32) Cl(1) 2.338 .
H(32) Cl(1) 3.403 2_655
H(32) H(36) 3.350 .
H(33) Cl(1) 3.447 .
H(33) Cl(1) 2.342 2_655
H(33) S(2) 3.398 .
H(34) Cl(1) 2.785 3_656
H(34) C(27) 3.388 4_555
H(34) C(52) 3.067 4_555
H(34) H(7) 3.597 2_655
H(34) H(8) 3.232 2_655
H(34) H(8) 3.071 4_555
H(34) H(13) 2.919 4_555
H(34) H(36) 2.991 3_656
H(34) H(38) 2.211 4_555
H(35) C(16) 3.508 4_555
H(35) C(20) 3.373 4_555
H(35) C(21) 2.921 4_555
H(35) C(27) 3.435 4_555
H(35) C(35) 2.973 .
H(35) C(36) 3.121 .
H(35) H(7) 3.496 4_555
H(35) H(8) 2.738 4_555
H(35) H(13) 3.404 4_555
H(35) H(19) 2.344 .
H(35) H(20) 2.653 .
H(36) Cl(1) 2.829 .
H(36) C(21) 3.586 4_555
H(36) C(53) 3.355 3_656
H(36) H(8) 2.695 2_655
H(36) H(8) 3.069 4_555
H(36) H(19) 3.049 .
H(36) H(32) 3.350 .
H(36) H(34) 2.991 3_656
H(36) H(36) 2.883 3_656
H(36) H(38) 3.504 4_555
H(37) O(1) 1.887 7_555
H(37) N(3) 3.188 4_554
H(37) C(13) 2.931 4_554
H(37) C(14) 2.906 4_554
H(37) C(20) 3.429 3_655
H(37) C(54) 3.434 4_554
H(37) H(1) 2.539 4_554
H(37) H(2) 2.495 4_554
H(37) H(7) 3.054 3_655
H(37) H(25) 3.225 2_655
H(38) Cl(1) 2.645 2_655
H(38) O(1) 2.370 7_555
H(38) N(3) 3.508 4_554
H(38) C(20) 3.461 3_655
H(38) C(53) 2.972 4_554
H(38) C(54) 3.013 4_554
H(38) H(7) 2.636 3_655
H(38) H(13) 2.913 .
H(38) H(24) 2.912 2_655
H(38) H(34) 2.211 4_554
H(38) H(36) 3.504 4_554
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_3
_geom_torsion_site_symmetry_4
O(1) S(1) O(2) S(2) -71(5) 7_555 7_555 7_555
O(1) S(1) O(2) C(50) 32.0(12) 7_555 7_555 7_555
O(1) S(1) O(2) C(50) 31.6(11) 7_555 7_555 .
O(1) S(1) C(50) S(2) 31.8(10) 7_555 . .
O(1) S(1) C(50) O(2) 27(2) 7_555 . .
O(1) S(1) C(50) O(2) -154.5(10) 7_555 . 7_555
O(1) S(1) C(50) C(50) -155.2(14) 7_555 . 7_555
O(1) S(1) C(51) C(52) -53.4(17) 7_555 . .
O(2) S(1) C(50) S(2) -173.7(8) 7_555 . .
O(2) S(1) C(50) O(2) -178.9(14) 7_555 . .
O(2) S(1) C(50) C(50) -0.6(9) 7_555 . 7_555
C(50) S(1) O(2) S(2) -103(5) . 7_555 7_555
C(50) S(1) O(2) C(50) 0.4(6) . 7_555 7_555
O(2) S(1) C(51) C(52) 21(2) 7_555 . .
O(2) S(1) C(51) O(1) 74.9(19) 7_555 . 7_555
C(51) S(1) O(2) S(2) -121(4) . 7_555 7_555
C(51) S(1) O(2) C(50) -17.1(15) . 7_555 7_555
C(51) S(1) O(2) C(50) -17.6(13) . 7_555 .
C(50) S(1) C(51) C(52) 7.0(11) . . .
C(50) S(1) C(51) O(1) 60.4(16) . . 7_555
C(51) S(1) C(50) S(2) -2.2(7) . . .
C(51) S(1) C(50) O(2) -7(2) . . .
C(51) S(1) C(50) O(2) 171.4(6) . . 7_555
C(51) S(1) C(50) C(50) 170.8(11) . . 7_555
O(2) S(2) C(50) S(1) -176.8(9) . . .
O(2) S(2) C(50) O(2) 69(8) . . 7_555
O(2) S(2) C(50) C(50) 9.8(9) . . 7_555
C(50) S(2) O(2) S(1) -105(5) . . 7_555
C(50) S(2) O(2) C(50) -7.5(7) . . 7_555
O(2) S(2) C(52) C(51) 15(2) . . .
O(2) S(2) C(52) O(1) -16.2(17) . . 7_555
C(52) S(2) O(2) S(1) -115(5) . . 7_555
C(52) S(2) O(2) C(50) -10.1(14) . . .
C(52) S(2) O(2) C(50) -17.6(17) . . 7_555
C(50) S(2) C(52) C(51) 7.1(11) . . .
C(50) S(2) C(52) O(1) -24.5(10) . . 7_555
C(52) S(2) C(50) S(1) -1.8(7) . . .
C(52) S(2) C(50) O(2) 175.0(7) . . .
C(52) S(2) C(50) O(2) -116(8) . . 7_555
C(52) S(2) C(50) C(50) -175.3(10) . . 7_555
S(1) O(1) C(51) C(52) -132.5(12) 7_555 7_555 7_555
S(1) O(1) C(52) S(2) -76(2) 7_555 7_555 7_555
S(1) O(1) C(52) C(51) 61.7(19) 7_555 7_555 7_555
C(51) O(1) C(52) S(2) -137.4(14) 7_555 7_555 7_555
C(52) O(1) C(51) S(1) 132.5(12) 7_555 7_555 7_555
S(1) O(2) C(50) S(1) 179.1(10) 7_555 . .
S(1) O(2) C(50) S(2) 172.0(6) 7_555 . .
S(1) O(2) C(50) O(2) 0.5(9) 7_555 . 7_555
S(1) O(2) C(50) C(50) 0.5(7) 7_555 . 7_555
S(1) O(2) C(50) S(2) -117(8) 7_555 7_555 7_555
S(1) O(2) C(50) O(2) -179.4(13) 7_555 7_555 7_555
S(1) O(2) C(50) C(50) -179.4(9) 7_555 7_555 .
S(2) O(2) C(50) S(1) 7(2) . . .
S(2) O(2) C(50) O(2) -171.5(10) . . 7_555
S(2) O(2) C(50) C(50) -171.5(8) . . 7_555
S(2) O(2) C(50) S(1) -170.1(8) . 7_555 7_555
S(2) O(2) C(50) S(2) 73(8) . 7_555 7_555
S(2) O(2) C(50) O(2) 10.5(16) . 7_555 7_555
S(2) O(2) C(50) C(50) 10.5(10) . 7_555 .
C(50) O(2) C(50) S(1) 179.4(9) . 7_555 7_555
C(50) O(2) C(50) S(2) 62(8) . 7_555 7_555
C(50) O(2) C(50) S(1) 178.6(18) 7_555 . .
C(50) O(2) C(50) S(2) 171.5(8) 7_555 . .
C(2) N(1) C(5) C(4) -5.0(6) . . .
C(2) N(1) C(5) C(6) 172.0(5) . . .
C(5) N(1) C(2) C(1) -175.7(5) . . .
C(5) N(1) C(2) C(3) 4.0(7) . . .
C(7) N(2) C(10) C(9) 4.0(5) . . .
C(7) N(2) C(10) C(11) -174.2(4) . . .
C(10) N(2) C(7) C(6) 174.1(4) . . .
C(10) N(2) C(7) C(8) -4.5(5) . . .
C(2) C(1) C(2) N(1) -29.8(7) . 2_655 2_655
C(2) C(1) C(2) C(3) 150.5(6) . 2_655 2_655
C(2) C(1) C(2) N(1) -29.8(7) 2_655 . .
C(2) C(1) C(2) C(3) 150.5(6) 2_655 . .
C(2) C(1) C(12) C(13) -46.7(4) . . .
C(2) C(1) C(12) C(13) 133.3(4) . . 2_655
C(12) C(1) C(2) N(1) 150.2(4) . . .
C(12) C(1) C(2) C(3) -29.5(7) . . .
C(2) C(1) C(12) C(13) 133.3(4) 2_655 . .
C(2) C(1) C(12) C(13) -46.7(4) 2_655 . 2_655
C(12) C(1) C(2) N(1) 150.2(4) . 2_655 2_655
C(12) C(1) C(2) C(3) -29.5(7) . 2_655 2_655
N(1) C(2) C(3) C(4) -1.4(7) . . .
N(1) C(2) C(3) C(16) 169.5(5) . . .
C(1) C(2) C(3) C(4) 178.4(6) . . .
C(1) C(2) C(3) C(16) -10.8(10) . . .
C(2) C(3) C(4) C(5) -1.6(7) . . .
C(2) C(3) C(4) C(22) 165.6(6) . . .
C(2) C(3) C(16) C(17) 119.2(6) . . .
C(2) C(3) C(16) C(21) -60.0(8) . . .
C(4) C(3) C(16) C(17) -71.8(8) . . .
C(4) C(3) C(16) C(21) 108.9(7) . . .
C(16) C(3) C(4) C(5) -172.0(6) . . .
C(16) C(3) C(4) C(22) -4.8(11) . . .
C(3) C(4) C(5) N(1) 4.1(7) . . .
C(3) C(4) C(5) C(6) -172.7(6) . . .
C(3) C(4) C(22) C(23) 69.4(10) . . .
C(3) C(4) C(22) C(27) -111.5(8) . . .
C(5) C(4) C(22) C(23) -125.0(7) . . .
C(5) C(4) C(22) C(27) 54.0(9) . . .
C(22) C(4) C(5) N(1) -164.0(5) . . .
C(22) C(4) C(5) C(6) 19.2(10) . . .
N(1) C(5) C(6) C(7) 31.6(8) . . .
N(1) C(5) C(6) C(28) -147.0(5) . . .
C(4) C(5) C(6) C(7) -152.1(6) . . .
C(4) C(5) C(6) C(28) 29.2(9) . . .
C(5) C(6) C(7) N(2) 32.1(7) . . .
C(5) C(6) C(7) C(8) -149.8(5) . . .
C(5) C(6) C(28) C(29) 40.8(7) . . .
C(5) C(6) C(28) C(33) -141.8(5) . . .
C(7) C(6) C(28) C(29) -137.9(5) . . .
C(7) C(6) C(28) C(33) 39.5(7) . . .
C(28) C(6) C(7) N(2) -149.2(4) . . .
C(28) C(6) C(7) C(8) 28.9(8) . . .
N(2) C(7) C(8) C(9) 3.2(5) . . .
N(2) C(7) C(8) C(34) -165.7(4) . . .
C(6) C(7) C(8) C(9) -175.2(5) . . .
C(6) C(7) C(8) C(34) 15.9(8) . . .
C(7) C(8) C(9) C(10) -0.8(5) . . .
C(7) C(8) C(9) C(40) -164.0(5) . . .
C(7) C(8) C(34) C(35) 42.2(7) . . .
C(7) C(8) C(34) C(39) -137.0(5) . . .
C(9) C(8) C(34) C(35) -124.2(6) . . .
C(9) C(8) C(34) C(39) 56.6(7) . . .
C(34) C(8) C(9) C(10) 167.4(5) . . .
C(34) C(8) C(9) C(40) 4.2(9) . . .
C(8) C(9) C(10) N(2) -2.0(5) . . .
C(8) C(9) C(10) C(11) 176.1(4) . . .
C(8) C(9) C(40) C(41) 103.4(9) . . .
C(8) C(9) C(40) C(45) -78.8(11) . . .
C(10) C(9) C(40) C(41) -58.0(10) . . .
C(10) C(9) C(40) C(45) 119.9(9) . . .
C(40) C(9) C(10) N(2) 163.1(5) . . .
C(40) C(9) C(10) C(11) -18.9(8) . . .
N(2) C(10) C(11) C(10) -31.7(5) . . 2_655
N(2) C(10) C(11) C(46) 148.3(3) . . .
C(9) C(10) C(11) C(10) 150.5(5) . . 2_655
C(9) C(10) C(11) C(46) -29.5(6) . . .
C(10) C(11) C(46) C(47) -44.7(5) . . .
C(10) C(11) C(46) C(47) 135.3(5) . . 2_655
C(10) C(11) C(46) C(47) 135.3(5) 2_655 . .
C(10) C(11) C(46) C(47) -44.7(5) 2_655 . 2_655
C(1) C(12) C(13) C(14) -179.5(4) . . .
C(1) C(12) C(13) C(14) -179.5(4) . 2_655 2_655
C(13) C(12) C(13) C(14) 0.5(6) . 2_655 2_655
C(13) C(12) C(13) C(14) 0.5(6) 2_655 . .
C(12) C(13) C(14) C(15) -0.9(8) . . .
C(13) C(14) C(15) C(14) 0.4(7) . . 2_655
C(3) C(16) C(17) C(18) -178.3(4) . . .
C(3) C(16) C(21) C(20) 179.5(5) . . .
C(17) C(16) C(21) C(20) 0.2(6) . . .
C(21) C(16) C(17) C(18) 1.0(7) . . .
C(16) C(17) C(18) C(19) -1.1(8) . . .
C(17) C(18) C(19) C(20) 0.0(7) . . .
C(18) C(19) C(20) C(21) 1.1(8) . . .
C(19) C(20) C(21) C(16) -1.3(8) . . .
C(4) C(22) C(23) C(24) 179.5(7) . . .
C(4) C(22) C(27) C(26) 180.0(6) . . .
C(23) C(22) C(27) C(26) -0.9(11) . . .
C(27) C(22) C(23) C(24) 0.4(11) . . .
C(22) C(23) C(24) C(25) 0.1(11) . . .
C(23) C(24) C(25) C(26) -0.0(13) . . .
C(24) C(25) C(26) C(27) -0.5(13) . . .
C(25) C(26) C(27) C(22) 1.0(13) . . .
C(6) C(28) C(29) C(30) 176.8(5) . . .
C(6) C(28) C(33) C(32) -176.0(5) . . .
C(29) C(28) C(33) C(32) 1.5(8) . . .
C(33) C(28) C(29) C(30) -0.7(8) . . .
C(28) C(29) C(30) C(31) -0.7(9) . . .
C(29) C(30) C(31) C(32) 1.3(9) . . .
C(30) C(31) C(32) C(33) -0.5(9) . . .
C(31) C(32) C(33) C(28) -0.9(9) . . .
C(8) C(34) C(35) C(36) 179.2(4) . . .
C(8) C(34) C(39) C(38) -179.8(4) . . .
C(35) C(34) C(39) C(38) 1.0(7) . . .
C(39) C(34) C(35) C(36) -1.6(7) . . .
C(34) C(35) C(36) C(37) 1.5(8) . . .
C(35) C(36) C(37) C(38) -0.9(8) . . .
C(36) C(37) C(38) C(39) 0.4(8) . . .
C(37) C(38) C(39) C(34) -0.5(8) . . .
C(9) C(40) C(41) C(42) 175.1(9) . . .
C(9) C(40) C(45) C(44) -176.7(11) . . .
C(41) C(40) C(45) C(44) 1.1(17) . . .
C(45) C(40) C(41) C(42) -2.8(16) . . .
C(40) C(41) C(42) C(43) 2.0(19) . . .
C(41) C(42) C(43) C(44) 0.6(18) . . .
C(42) C(43) C(44) C(45) -2(2) . . .
C(43) C(44) C(45) C(40) 1(2) . . .
C(11) C(46) C(47) C(48) 179.3(9) . . .
C(11) C(46) C(47) C(48) 179.3(9) . 2_655 2_655
C(47) C(46) C(47) C(48) -0.7(13) . 2_655 2_655
C(47) C(46) C(47) C(48) -0.7(11) 2_655 . .
C(46) C(47) C(48) C(49) 1.3(18) . . .
C(47) C(48) C(49) C(48) -0.7(16) . . 2_655
S(1) C(50) C(50) S(2) 7.4(15) . 7_555 7_555
S(1) C(50) C(50) O(2) 0.7(10) . 7_555 7_555
S(1) C(50) C(50) O(2) -179.3(9) . 7_555 .
S(2) C(50) C(50) S(1) -7.4(15) . 7_555 7_555
S(2) C(50) C(50) O(2) 173.3(9) . 7_555 7_555
S(2) C(50) C(50) O(2) -6.7(6) . 7_555 .
O(2) C(50) C(50) S(1) -0.7(10) . 7_555 7_555
O(2) C(50) C(50) S(2) -173.3(9) . 7_555 7_555
O(2) C(50) C(50) S(1) 179.3(12) 7_555 7_555 7_555
O(2) C(50) C(50) S(2) 6.7(6) 7_555 7_555 7_555
S(1) C(51) C(52) S(2) -9.9(15) . . .
S(1) C(51) C(52) O(1) 41.1(13) . . 7_555
O(1) C(51) C(52) S(2) -51.0(16) 7_555 . .
