#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/53/7105324.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_7105324
loop_
_publ_author_name
'Lee, Min Hee'
'Giap, Thang Van'
'Kim, Sang Hoon'
'Lee, Young Hoon'
'Kang, Chulhun'
'Kim, Jong Seung'
_publ_section_title
;
 A novel strategy to selectively detect Fe(III) in aqueous media driven
 by hydrolysis of a rhodamine 6G Schiff base.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1407
_journal_page_last               1409
_journal_paper_doi               10.1039/b921526c
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C42 H45 N4 O9 S2'
_chemical_formula_weight         813.94
_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                103.902(7)
_cell_angle_beta                 99.066(7)
_cell_angle_gamma                114.803(6)
_cell_formula_units_Z            2
_cell_length_a                   12.036(5)
_cell_length_b                   13.718(5)
_cell_length_c                   14.809(6)
_cell_measurement_reflns_used    1814
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.26
_cell_measurement_theta_min      2.42
_cell_volume                     2059.8(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      170(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.1482
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10915
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         7629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1370P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2483
_reflns_number_gt                3213
_reflns_number_total             7629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b921526c.txt
_cod_data_source_block           lmh-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105324
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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.6604(5) 0.7230(4) 0.4691(3) 0.0417(11) Uani 1 1 d . . .
H1 H 0.6355 0.6542 0.4286 0.050 Uiso 1 1 calc R . .
N2 N 0.4811(5) 1.2976(4) 0.7802(3) 0.0458(12) Uani 1 1 d . . .
N3 N 0.0850(4) 0.6808(4) 0.2721(3) 0.0380(11) Uani 1 1 d . . .
N4 N -0.1099(4) 0.6065(3) 0.0825(3) 0.0373(10) Uani 1 1 d . . .
H4A H -0.1013 0.5472 0.0872 0.045 Uiso 1 1 calc R . .
H4B H -0.1822 0.5964 0.0468 0.045 Uiso 1 1 calc R . .
O1 O 0.5508(3) 1.0002(3) 0.6153(2) 0.0340(8) Uani 1 1 d . . .
O2 O 0.1409(4) 0.8581(3) 0.3720(2) 0.0478(10) Uani 1 1 d . . .
C1 C 0.5093(5) 0.8893(4) 0.5600(3) 0.0311(12) Uani 1 1 d . . .
C2 C 0.6041(5) 0.8643(4) 0.5428(3) 0.0335(12) Uani 1 1 d . . .
H2 H 0.6914 0.9213 0.5680 0.040 Uiso 1 1 calc R . .
C3 C 0.5686(5) 0.7510(4) 0.4862(3) 0.0346(13) Uani 1 1 d . . .
C4 C 0.4358(5) 0.6656(4) 0.4477(3) 0.0347(12) Uani 1 1 d . . .
C5 C 0.3470(5) 0.6970(4) 0.4690(3) 0.0319(12) Uani 1 1 d . . .
H5 H 0.2594 0.6407 0.4441 0.038 Uiso 1 1 calc R . .
C6 C 0.3781(5) 0.8088(4) 0.5262(3) 0.0292(11) Uani 1 1 d . . .
C7 C 0.2877(5) 0.8422(4) 0.5525(3) 0.0323(12) Uani 1 1 d . . .
C8 C 0.3318(5) 0.9571(4) 0.6079(3) 0.0294(11) Uani 1 1 d . . .
C9 C 0.2508(5) 1.0032(4) 0.6350(3) 0.0357(13) Uani 1 1 d . . .
H9 H 0.1609 0.9544 0.6145 0.043 Uiso 1 1 calc R . .
C10 C 0.2978(5) 1.1140(4) 0.6890(3) 0.0368(13) Uani 1 1 d . . .
C11 C 0.4331(5) 1.1877(4) 0.7229(3) 0.0353(12) Uani 1 1 d . . .
C13 C 0.4632(5) 1.0332(4) 0.6396(3) 0.0297(11) Uani 1 1 d . . .
C12 C 0.5153(5) 1.1457(4) 0.6966(3) 0.0358(12) Uani 1 1 d . . .
H12 H 0.6053 1.1940 0.7177 0.043 Uiso 1 1 calc R . .
C14 C 0.7971(6) 0.7984(5) 0.5128(4) 0.0482(15) Uani 1 1 d . . .
H14A H 0.8182 0.8743 0.5072 0.058 Uiso 1 1 calc R . .
H14B H 0.8438 0.7673 0.4760 0.058 Uiso 1 1 calc R . .
C15 C 0.8428(6) 0.8131(5) 0.6194(4) 0.0556(16) Uani 1 1 d . . .
H15A H 0.7984 0.8456 0.6566 0.083 Uiso 1 1 calc R . .
H15B H 0.9353 0.8646 0.6449 0.083 Uiso 1 1 calc R . .
H15C H 0.8240 0.7386 0.6254 0.083 Uiso 1 1 calc R . .
C16 C 0.6155(6) 1.3698(5) 0.8321(4) 0.0493(15) Uani 1 1 d . . .
H16A H 0.6336 1.4504 0.8542 0.059 Uiso 1 1 calc R . .
H16B H 0.6665 1.3620 0.7872 0.059 Uiso 1 1 calc R . .
C17 C 0.6570(6) 1.3408(6) 0.9191(4) 0.0622(18) Uani 1 1 d . . .
H17A H 0.6119 1.3542 0.9664 0.093 Uiso 1 1 calc R . .
H17B H 0.7495 1.3892 0.9494 0.093 Uiso 1 1 calc R . .
H17C H 0.6366 1.2603 0.8982 0.093 Uiso 1 1 calc R . .
C18 C 0.3988(5) 0.5460(4) 0.3888(4) 0.0437(14) Uani 1 1 d . . .
H18A H 0.4253 0.5097 0.4309 0.065 Uiso 1 1 calc R . .
H18B H 0.4409 0.5470 0.3373 0.065 Uiso 1 1 calc R . .
H18C H 0.3057 0.5029 0.3595 0.065 Uiso 1 1 calc R . .
C19 C 0.2096(6) 1.1614(5) 0.7168(4) 0.0452(14) Uani 1 1 d . . .
H19A H 0.1203 1.1023 0.6850 0.068 Uiso 1 1 calc R . .
H19B H 0.2259 1.2274 0.6957 0.068 Uiso 1 1 calc R . .
H19C H 0.2258 1.1852 0.7875 0.068 Uiso 1 1 calc R . .
C20 C 0.1540(5) 0.7566(4) 0.5291(3) 0.0283(11) Uani 1 1 d . . .
C21 C 0.0688(5) 0.7061(4) 0.4353(3) 0.0314(12) Uani 1 1 d . . .
C22 C -0.0527(5) 0.6183(4) 0.4152(3) 0.0369(13) Uani 1 1 d . . .
H22 H -0.1100 0.5852 0.3513 0.044 Uiso 1 1 calc R . .
C23 C -0.0918(5) 0.5779(4) 0.4885(4) 0.0368(13) Uani 1 1 d . . .
H23 H -0.1749 0.5158 0.4740 0.044 Uiso 1 1 calc R . .
C24 C -0.0116(6) 0.6271(5) 0.5810(4) 0.0426(14) Uani 1 1 d . . .
H24 H -0.0397 0.6015 0.6315 0.051 Uiso 1 1 calc R . .
C25 C 0.1087(6) 0.7128(5) 0.6005(3) 0.0387(13) Uani 1 1 d . . .
H25 H 0.1647 0.7445 0.6648 0.046 Uiso 1 1 calc R . .
C26 C 0.1037(5) 0.7559(4) 0.3579(3) 0.0358(13) Uani 1 1 d . . .
C27 C 0.1098(5) 0.7198(4) 0.1905(3) 0.0392(13) Uani 1 1 d . . .
H27A H 0.1319 0.6685 0.1466 0.047 Uiso 1 1 calc R . .
H27B H 0.1841 0.7976 0.2152 0.047 Uiso 1 1 calc R . .
C28 C -0.0042(5) 0.7219(5) 0.1340(3) 0.0426(14) Uani 1 1 d . . .
H28A H -0.0325 0.7660 0.1792 0.051 Uiso 1 1 calc R . .
H28B H 0.0206 0.7607 0.0866 0.051 Uiso 1 1 calc R . .
S3 S 0.62663(14) 0.47865(11) 0.21063(9) 0.0373(4) Uani 1 1 d . . .
O31 O 0.5550(4) 0.5044(3) 0.1402(3) 0.0516(10) Uani 1 1 d . . .
O32 O 0.6569(4) 0.5519(3) 0.3092(2) 0.0489(10) Uani 1 1 d . . .
O33 O 0.7396(3) 0.4781(3) 0.1878(2) 0.0401(9) Uani 1 1 d . . .
C31 C 0.5222(5) 0.3372(4) 0.2023(3) 0.0362(12) Uani 1 1 d . . .
C32 C 0.3921(6) 0.2979(5) 0.1782(4) 0.0572(17) Uani 1 1 d . . .
H32 H 0.3571 0.3459 0.1670 0.069 Uiso 1 1 calc R . .
C33 C 0.3133(7) 0.1859(6) 0.1708(5) 0.072(2) Uani 1 1 d . . .
H33 H 0.2232 0.1575 0.1533 0.086 Uiso 1 1 calc R . .
C34 C 0.3607(7) 0.1154(5) 0.1879(4) 0.0592(18) Uani 1 1 d . . .
C35 C 0.4889(8) 0.1574(6) 0.2152(4) 0.0649(18) Uani 1 1 d . . .
H35 H 0.5238 0.1104 0.2295 0.078 Uiso 1 1 calc R . .
C36 C 0.5713(7) 0.2698(5) 0.2229(4) 0.0583(17) Uani 1 1 d . . .
H36 H 0.6614 0.2986 0.2424 0.070 Uiso 1 1 calc R . .
C37 C 0.2720(8) -0.0073(6) 0.1755(5) 0.089(2) Uani 1 1 d . . .
H37A H 0.3160 -0.0529 0.1629 0.134 Uiso 1 1 calc R . .
H37B H 0.1954 -0.0382 0.1207 0.134 Uiso 1 1 calc R . .
H37C H 0.2470 -0.0104 0.2351 0.134 Uiso 1 1 calc R . .
S4 S 1.04893(14) 0.39427(12) 0.13900(9) 0.0395(4) Uani 1 1 d . . .
O41 O 0.9952(4) 0.4346(3) 0.0702(2) 0.0488(10) Uani 1 1 d . . .
O42 O 1.0793(4) 0.4641(3) 0.2389(2) 0.0486(10) Uani 1 1 d . . .
O43 O 1.1525(4) 0.3765(3) 0.1167(3) 0.0541(11) Uani 1 1 d . . .
C41 C 0.9256(6) 0.2567(5) 0.1225(3) 0.0408(14) Uani 1 1 d . . .
C42 C 0.8039(7) 0.2332(6) 0.0994(5) 0.074(2) Uani 1 1 d . . .
H42 H 0.7816 0.2904 0.0925 0.088 Uiso 1 1 calc R . .
C43 C 0.7086(8) 0.1227(7) 0.0852(6) 0.084(2) Uani 1 1 d . . .
H43 H 0.6221 0.1078 0.0700 0.101 Uiso 1 1 calc R . .
C44 C 0.7324(7) 0.0349(6) 0.0920(4) 0.0586(17) Uani 1 1 d . . .
C45 C 0.8574(11) 0.0666(8) 0.1206(7) 0.117(3) Uani 1 1 d . . .
H45 H 0.8804 0.0113 0.1318 0.140 Uiso 1 1 calc R . .
C46 C 0.9554(8) 0.1735(7) 0.1350(6) 0.094(3) Uani 1 1 d . . .
H46 H 1.0421 0.1893 0.1532 0.112 Uiso 1 1 calc R . .
C47 C 0.6315(7) -0.0819(6) 0.0756(5) 0.085(2) Uani 1 1 d . . .
H47A H 0.5818 -0.1187 0.0067 0.127 Uiso 1 1 calc R . .
H47B H 0.5747 -0.0778 0.1154 0.127 Uiso 1 1 calc R . .
H47C H 0.6712 -0.1265 0.0939 0.127 Uiso 1 1 calc R . .
O1W O 0.6695(4) 0.6323(4) 0.0332(3) 0.0617(12) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 N1 C14 124.6(4) . . ?
C3 N1 H1 117.7 . . ?
C14 N1 H1 117.7 . . ?
C11 N2 C16 122.5(4) . . ?
C26 N3 C27 119.8(4) . . ?
C28 N4 H4A 120.0 . . ?
C28 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C1 O1 C13 119.4(4) . . ?
C2 C1 O1 114.9(5) . . ?
C2 C1 C6 124.0(4) . . ?
O1 C1 C6 121.1(4) . . ?
C1 C2 C3 118.1(5) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
N1 C3 C2 119.6(5) . . ?
N1 C3 C4 120.0(4) . . ?
C2 C3 C4 120.4(4) . . ?
C5 C4 C3 117.9(4) . . ?
C5 C4 C18 121.8(5) . . ?
C3 C4 C18 120.3(4) . . ?
C4 C5 C6 123.7(5) . . ?
C4 C5 H5 118.2 . . ?
C6 C5 H5 118.2 . . ?
C1 C6 C5 115.8(4) . . ?
C1 C6 C7 119.5(4) . . ?
C5 C6 C7 124.6(5) . . ?
C8 C7 C6 118.5(5) . . ?
C8 C7 C20 121.2(4) . . ?
C6 C7 C20 120.1(4) . . ?
C13 C8 C7 119.3(4) . . ?
C13 C8 C9 116.4(4) . . ?
C7 C8 C9 124.3(5) . . ?
C10 C9 C8 122.1(5) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 119.6(4) . . ?
C9 C10 C19 121.2(5) . . ?
C11 C10 C19 119.2(4) . . ?
N2 C11 C12 120.3(5) . . ?
N2 C11 C10 119.9(4) . . ?
C12 C11 C10 119.8(4) . . ?
C12 C13 O1 114.6(5) . . ?
C12 C13 C8 123.4(4) . . ?
O1 C13 C8 122.0(4) . . ?
C13 C12 C11 118.6(5) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
N1 C14 C15 113.1(4) . . ?
N1 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
N1 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C17 112.9(5) . . ?
N2 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
N2 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 116.6(5) . . ?
C21 C20 C7 123.1(4) . . ?
C25 C20 C7 119.9(5) . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 C26 118.8(4) . . ?
C20 C21 C26 120.0(5) . . ?
C21 C22 C23 120.0(5) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.4(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 119.5(4) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C20 122.6(5) . . ?
C24 C25 H25 118.7 . . ?
C20 C25 H25 118.7 . . ?
O2 C26 N3 123.3(4) . . ?
O2 C26 C21 121.0(4) . . ?
N3 C26 C21 115.6(4) . . ?
N3 C27 C28 111.7(4) . . ?
N3 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
N3 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
N4 C28 C27 111.3(4) . . ?
N4 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
N4 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
O32 S3 O31 112.0(2) . . ?
O32 S3 O33 111.9(2) . . ?
O31 S3 O33 113.0(2) . . ?
O32 S3 C31 107.1(2) . . ?
O31 S3 C31 105.5(2) . . ?
O33 S3 C31 106.8(2) . . ?
C36 C31 C32 120.3(6) . . ?
C36 C31 S3 119.8(5) . . ?
C32 C31 S3 119.8(4) . . ?
C31 C32 C33 118.1(6) . . ?
C31 C32 H32 120.9 . . ?
C33 C32 H32 120.9 . . ?
C34 C33 C32 122.3(7) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C35 C34 C33 118.4(6) . . ?
C35 C34 C37 120.7(7) . . ?
C33 C34 C37 120.9(7) . . ?
C34 C35 C36 120.8(6) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 119.9(7) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O43 S4 O42 113.8(2) . . ?
O43 S4 O41 112.7(2) . . ?
O42 S4 O41 112.0(2) . . ?
O43 S4 C41 105.2(2) . . ?
O42 S4 C41 106.7(2) . . ?
O41 S4 C41 105.6(2) . . ?
C42 C41 C46 119.3(6) . . ?
C42 C41 S4 120.5(5) . . ?
C46 C41 S4 120.2(5) . . ?
C41 C42 C43 119.0(6) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 H42 120.5 . . ?
C44 C43 C42 124.2(7) . . ?
C44 C43 H43 117.9 . . ?
C42 C43 H43 117.9 . . ?
C45 C44 C43 113.3(7) . . ?
C45 C44 C47 122.6(7) . . ?
C43 C44 C47 124.0(8) . . ?
C44 C45 C46 125.0(7) . . ?
C44 C45 H45 117.5 . . ?
C46 C45 H45 117.5 . . ?
C41 C46 C45 119.0(7) . . ?
C41 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C3 1.353(6) . ?
N1 C14 1.453(7) . ?
N1 H1 0.8800 . ?
N2 C11 1.352(6) . ?
N2 C16 1.445(7) . ?
N3 C26 1.347(6) . ?
N3 C27 1.459(5) . ?
N4 C28 1.459(6) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
O1 C1 1.368(5) . ?
O1 C13 1.373(5) . ?
O2 C26 1.229(5) . ?
C1 C2 1.364(6) . ?
C1 C6 1.410(7) . ?
C2 C3 1.416(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.440(7) . ?
C4 C5 1.361(6) . ?
C4 C18 1.492(6) . ?
C5 C6 1.416(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.419(6) . ?
C7 C8 1.406(6) . ?
C7 C20 1.460(7) . ?
C8 C13 1.399(7) . ?
C8 C9 1.425(6) . ?
C9 C10 1.349(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.430(7) . ?
C10 C19 1.518(6) . ?
C11 C12 1.398(6) . ?
C13 C12 1.371(6) . ?
C12 H12 0.9500 . ?
C14 C15 1.522(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.509(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.398(7) . ?
C20 C25 1.410(6) . ?
C21 C22 1.374(7) . ?
C21 C26 1.498(6) . ?
C22 C23 1.393(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.362(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.356(8) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C27 C28 1.505(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
S3 O32 1.447(3) . ?
S3 O31 1.451(4) . ?
S3 O33 1.455(3) . ?
S3 C31 1.775(5) . ?
C31 C36 1.353(7) . ?
C31 C32 1.376(8) . ?
C32 C33 1.391(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.364(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.349(9) . ?
C34 C37 1.513(9) . ?
C35 C36 1.405(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
S4 O43 1.439(4) . ?
S4 O42 1.447(3) . ?
S4 O41 1.458(3) . ?
S4 C41 1.772(6) . ?
C41 C42 1.326(8) . ?
C41 C46 1.373(8) . ?
C42 C43 1.404(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.371(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.339(10) . ?
C44 C47 1.479(9) . ?
C45 C46 1.381(11) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 O1 C1 C2 -177.8(4) . . . . ?
C13 O1 C1 C6 1.1(6) . . . . ?
O1 C1 C2 C3 179.8(4) . . . . ?
C6 C1 C2 C3 0.9(7) . . . . ?
C14 N1 C3 C2 6.5(7) . . . . ?
C14 N1 C3 C4 -173.0(4) . . . . ?
C1 C2 C3 N1 -178.9(4) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
N1 C3 C4 C5 178.3(4) . . . . ?
C2 C3 C4 C5 -1.2(6) . . . . ?
N1 C3 C4 C18 0.0(7) . . . . ?
C2 C3 C4 C18 -179.5(4) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C18 C4 C5 C6 178.7(4) . . . . ?
C2 C1 C6 C5 -1.7(6) . . . . ?
O1 C1 C6 C5 179.5(4) . . . . ?
C2 C1 C6 C7 176.7(4) . . . . ?
O1 C1 C6 C7 -2.1(6) . . . . ?
C4 C5 C6 C1 0.9(6) . . . . ?
C4 C5 C6 C7 -177.3(4) . . . . ?
C1 C6 C7 C8 3.3(6) . . . . ?
C5 C6 C7 C8 -178.5(4) . . . . ?
C1 C6 C7 C20 -171.8(4) . . . . ?
C5 C6 C7 C20 6.4(6) . . . . ?
C6 C7 C8 C13 -3.4(6) . . . . ?
C20 C7 C8 C13 171.6(4) . . . . ?
C6 C7 C8 C9 176.7(4) . . . . ?
C20 C7 C8 C9 -8.3(6) . . . . ?
C13 C8 C9 C10 -0.4(6) . . . . ?
C7 C8 C9 C10 179.4(4) . . . . ?
C8 C9 C10 C11 -1.8(7) . . . . ?
C8 C9 C10 C19 179.8(4) . . . . ?
C16 N2 C11 C12 -12.4(7) . . . . ?
C16 N2 C11 C10 167.5(4) . . . . ?
C9 C10 C11 N2 -177.3(4) . . . . ?
C19 C10 C11 N2 1.0(7) . . . . ?
C9 C10 C11 C12 2.6(7) . . . . ?
C19 C10 C11 C12 -179.0(4) . . . . ?
C1 O1 C13 C12 178.9(4) . . . . ?
C1 O1 C13 C8 -1.3(6) . . . . ?
C7 C8 C13 C12 -177.8(4) . . . . ?
C9 C8 C13 C12 2.1(6) . . . . ?
C7 C8 C13 O1 2.5(6) . . . . ?
C9 C8 C13 O1 -177.6(4) . . . . ?
O1 C13 C12 C11 178.3(4) . . . . ?
C8 C13 C12 C11 -1.4(7) . . . . ?
N2 C11 C12 C13 178.9(4) . . . . ?
C10 C11 C12 C13 -1.0(7) . . . . ?
C3 N1 C14 C15 74.0(6) . . . . ?
C11 N2 C16 C17 -74.2(6) . . . . ?
C8 C7 C20 C21 109.7(5) . . . . ?
C6 C7 C20 C21 -75.4(6) . . . . ?
C8 C7 C20 C25 -76.7(5) . . . . ?
C6 C7 C20 C25 98.2(5) . . . . ?
C25 C20 C21 C22 0.1(6) . . . . ?
C7 C20 C21 C22 173.9(4) . . . . ?
C25 C20 C21 C26 173.1(4) . . . . ?
C7 C20 C21 C26 -13.1(6) . . . . ?
C20 C21 C22 C23 -0.6(7) . . . . ?
C26 C21 C22 C23 -173.7(4) . . . . ?
C21 C22 C23 C24 1.9(7) . . . . ?
C22 C23 C24 C25 -2.6(7) . . . . ?
C23 C24 C25 C20 2.2(7) . . . . ?
C21 C20 C25 C24 -0.9(7) . . . . ?
C7 C20 C25 C24 -174.9(4) . . . . ?
C27 N3 C26 O2 0.3(8) . . . . ?
C27 N3 C26 C21 176.9(5) . . . . ?
C22 C21 C26 O2 121.8(6) . . . . ?
C20 C21 C26 O2 -51.3(7) . . . . ?
C22 C21 C26 N3 -54.8(6) . . . . ?
C20 C21 C26 N3 132.0(5) . . . . ?
C26 N3 C27 C28 -85.6(6) . . . . ?
N3 C27 C28 N4 -68.5(5) . . . . ?
O32 S3 C31 C36 -89.8(4) . . . . ?
O31 S3 C31 C36 150.8(4) . . . . ?
O33 S3 C31 C36 30.3(5) . . . . ?
O32 S3 C31 C32 88.0(4) . . . . ?
O31 S3 C31 C32 -31.5(4) . . . . ?
O33 S3 C31 C32 -151.9(4) . . . . ?
C36 C31 C32 C33 -3.3(8) . . . . ?
S3 C31 C32 C33 178.9(4) . . . . ?
C31 C32 C33 C34 1.0(9) . . . . ?
C32 C33 C34 C35 1.7(9) . . . . ?
C32 C33 C34 C37 -177.7(5) . . . . ?
C33 C34 C35 C36 -2.0(9) . . . . ?
C37 C34 C35 C36 177.3(5) . . . . ?
C32 C31 C36 C35 3.0(8) . . . . ?
S3 C31 C36 C35 -179.3(4) . . . . ?
C34 C35 C36 C31 -0.2(9) . . . . ?
O43 S4 C41 C42 -153.3(5) . . . . ?
O42 S4 C41 C42 85.5(5) . . . . ?
O41 S4 C41 C42 -33.9(5) . . . . ?
O43 S4 C41 C46 27.6(6) . . . . ?
O42 S4 C41 C46 -93.5(5) . . . . ?
O41 S4 C41 C46 147.0(5) . . . . ?
C46 C41 C42 C43 -2.0(10) . . . . ?
S4 C41 C42 C43 178.9(5) . . . . ?
C41 C42 C43 C44 -1.2(11) . . . . ?
C42 C43 C44 C45 4.5(11) . . . . ?
C42 C43 C44 C47 -179.1(6) . . . . ?
C43 C44 C45 C46 -5.0(13) . . . . ?
C47 C44 C45 C46 178.6(8) . . . . ?
C42 C41 C46 C45 1.7(11) . . . . ?
S4 C41 C46 C45 -179.3(6) . . . . ?
C44 C45 C46 C41 2.1(14) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653185
