#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/55/4115515.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_4115515
loop_
_publ_author_name
'K. Travis Holman'
'Stephen M. Martin'
'Daniel P. Parker'
'Michael D. Ward'
_publ_section_title
;
 The Generality of Architectural Isomerism in Designer Inclusion
 Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4421
_journal_page_last               4431
_journal_paper_doi               10.1021/ja0030257
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C10 H28 N6 O6 S2'
_chemical_formula_weight         392.50
_chemical_name_common            'bis(guanidinium) 1,8-octanedisulfonate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   12.6576(12)
_cell_length_b                   42.116(4)
_cell_length_c                   11.5962(11)
_cell_measurement_reflns_used    7451
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      52.5
_cell_measurement_theta_min      4.6
_cell_volume                     6181.8(10)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker (or Siemens)'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics
'XSEED, L. Barbour (1999); http://www.lbarbour.com/xseed'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART platform CCD, Bruker (or Siemens)'
_diffrn_measurement_method       '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  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            32114
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.9685
_exptl_absorpt_correction_T_min  0.8674
_exptl_absorpt_correction_type   'simulated psi-scans '
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       platecolorless
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10797
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0715P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                6912
_reflns_number_total             10797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0030257_17.cif
_cod_data_source_block           d:\steve\00227\00227
_cod_database_code               4115515
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+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
S1 S 0.58509(15) 0.36387(4) 0.42026(17) 0.0368(5) Uani 1 1 d .
O1 O 0.5286(4) 0.34311(10) 0.3426(5) 0.0381(13) Uani 1 1 d .
N1 N 0.3001(5) 0.34422(13) 0.3643(6) 0.0393(16) Uani 1 1 d .
H1A H 0.2641 0.3272 0.3444 0.047 Uiso 1 1 calc R
H1B H 0.3689 0.3431 0.3739 0.047 Uiso 1 1 calc R
C1 C 0.5812(7) 0.34595(16) 0.5589(7) 0.0427(19) Uani 1 1 d .
H1C H 0.6291 0.3577 0.6113 0.051 Uiso 1 1 calc R
H1D H 0.5087 0.3477 0.5903 0.051 Uiso 1 1 calc R
S2 S 0.43010(15) 0.12655(4) 0.72444(18) 0.0351(4) Uani 1 1 d .
O2 O 0.5343(4) 0.39433(10) 0.4314(5) 0.0498(13) Uani 1 1 d .
N2 N 0.3035(5) 0.39800(14) 0.4073(6) 0.0474(18) Uani 1 1 d .
H2A H 0.3726 0.3976 0.4157 0.057 Uiso 1 1 calc R
H2B H 0.2687 0.4159 0.4170 0.057 Uiso 1 1 calc R
C2 C 0.6136(6) 0.31088(15) 0.5569(7) 0.0415(18) Uani 1 1 d .
H2C H 0.6662 0.3077 0.4947 0.050 Uiso 1 1 calc R
H2D H 0.6485 0.3057 0.6310 0.050 Uiso 1 1 calc R
S3 S 0.56944(16) 0.70307(4) 0.3918(2) 0.0382(5) Uani 1 1 d .
O3 O 0.6966(4) 0.36657(10) 0.3885(5) 0.0395(14) Uani 1 1 d .
N3 N 0.1469(5) 0.37389(14) 0.3656(7) 0.0473(18) Uani 1 1 d .
H3A H 0.1092 0.3572 0.3457 0.057 Uiso 1 1 calc R
H3B H 0.1157 0.3923 0.3763 0.057 Uiso 1 1 calc R
C3 C 0.5227(6) 0.28782(14) 0.5383(7) 0.0335(17) Uani 1 1 d .
H3C H 0.4941 0.2907 0.4596 0.040 Uiso 1 1 calc R
H3D H 0.4656 0.2927 0.5939 0.040 Uiso 1 1 calc R
S4 S 0.42317(14) 0.46849(4) 0.72490(19) 0.0416(5) Uani 1 1 d .
O4 O 0.4800(4) 0.09524(10) 0.7330(6) 0.0516(14) Uani 1 1 d .
N4 N 0.7967(5) 0.42943(15) 0.4067(7) 0.0485(18) Uani 1 1 d .
H4A H 0.8660 0.4297 0.4115 0.058 Uiso 1 1 calc R
H4B H 0.7621 0.4114 0.4142 0.058 Uiso 1 1 calc R
C4 C 0.5569(6) 0.25332(15) 0.5535(7) 0.0403(18) Uani 1 1 d .
H4C H 0.5875 0.2507 0.6315 0.048 Uiso 1 1 calc R
H4D H 0.6129 0.2484 0.4966 0.048 Uiso 1 1 calc R
S5 S 0.57797(15) 1.03958(4) 0.42437(17) 0.0375(5) Uani 1 1 d .
O5 O 0.3176(4) 0.12523(11) 0.7506(5) 0.0453(15) Uani 1 1 d .
N5 N 0.6406(5) 0.45380(16) 0.3800(6) 0.0475(18) Uani 1 1 d .
H5A H 0.6022 0.4708 0.3664 0.057 Uiso 1 1 calc R
H5B H 0.6098 0.4352 0.3881 0.057 Uiso 1 1 calc R
C5 C 0.4661(6) 0.22950(13) 0.5384(7) 0.0293(15) Uani 1 1 d .
H5C H 0.4066 0.2357 0.5890 0.035 Uiso 1 1 calc R
H5D H 0.4409 0.2302 0.4576 0.035 Uiso 1 1 calc R
S6 S 0.41423(15) 0.79833(4) 0.69391(17) 0.0373(5) Uani 1 1 d .
O6 O 0.4844(4) 0.15085(10) 0.7911(5) 0.0329(11) Uani 1 1 d .
N6 N 0.7920(5) 0.48291(14) 0.3769(6) 0.0410(17) Uani 1 1 d .
H6A H 0.7555 0.5003 0.3633 0.049 Uiso 1 1 calc R
H6B H 0.8612 0.4839 0.3828 0.049 Uiso 1 1 calc R
C6 C 0.4994(6) 0.19572(14) 0.5674(7) 0.0376(18) Uani 1 1 d .
H6C H 0.5255 0.1951 0.6479 0.045 Uiso 1 1 calc R
H6D H 0.5584 0.1894 0.5162 0.045 Uiso 1 1 calc R
O7 O 0.5157(4) 0.67862(10) 0.3220(5) 0.0389(13) Uani 1 1 d .
N7 N 0.3695(4) 0.37788(13) 0.7563(6) 0.0391(16) Uani 1 1 d .
H7A H 0.4051 0.3957 0.7484 0.047 Uiso 1 1 calc R
H7B H 0.4033 0.3599 0.7673 0.047 Uiso 1 1 calc R
C7 C 0.4091(6) 0.17191(15) 0.5541(8) 0.0415(19) Uani 1 1 d .
H7C H 0.3514 0.1778 0.6076 0.050 Uiso 1 1 calc R
H7D H 0.3810 0.1734 0.4746 0.050 Uiso 1 1 calc R
O8 O 0.5184(4) 0.73416(10) 0.3821(5) 0.0466(13) Uani 1 1 d .
N8 N 0.2109(5) 0.40451(14) 0.7357(7) 0.0520(19) Uani 1 1 d .
H8A H 0.2437 0.4228 0.7274 0.062 Uiso 1 1 calc R
H8B H 0.1415 0.4037 0.7332 0.062 Uiso 1 1 calc R
C8 C 0.4410(7) 0.13794(15) 0.5775(7) 0.0420(18) Uani 1 1 d .
H8C H 0.5151 0.1349 0.5525 0.050 Uiso 1 1 calc R
H8D H 0.3962 0.1237 0.5304 0.050 Uiso 1 1 calc R
O9 O 0.6819(4) 0.70449(10) 0.3653(6) 0.0431(14) Uani 1 1 d .
N9 N 0.2137(5) 0.35037(14) 0.7593(7) 0.0431(18) Uani 1 1 d .
H9A H 0.2489 0.3325 0.7670 0.052 Uiso 1 1 calc R
H9B H 0.1442 0.3501 0.7565 0.052 Uiso 1 1 calc R
C9 C 0.5584(7) 0.6915(2) 0.5349(8) 0.065(2) Uani 1 1 d .
H9C H 0.6027 0.7057 0.5825 0.078 Uiso 1 1 calc R
H9D H 0.4841 0.6945 0.5595 0.078 Uiso 1 1 calc R
O10 O 0.4760(4) 0.43777(10) 0.7186(6) 0.0606(17) Uani 1 1 d .
N10 N 0.7061(5) 0.43602(15) 0.7355(7) 0.055(2) Uani 1 1 d .
H10A H 0.7390 0.4179 0.7226 0.066 Uiso 1 1 calc R
H10B H 0.6369 0.4371 0.7294 0.066 Uiso 1 1 calc R
C10 C 0.5905(7) 0.6570(2) 0.5605(8) 0.061(3) Uani 1 1 d .
H10C H 0.6485 0.6511 0.5074 0.073 Uiso 1 1 calc R
H10D H 0.6189 0.6561 0.6400 0.073 Uiso 1 1 calc R
O11 O 0.3127(4) 0.46569(11) 0.7569(6) 0.0451(14) Uani 1 1 d .
N11 N 0.7062(5) 0.48902(14) 0.7738(7) 0.0464(18) Uani 1 1 d .
H11A H 0.7407 0.5068 0.7874 0.056 Uiso 1 1 calc R
H11B H 0.6370 0.4893 0.7670 0.056 Uiso 1 1 calc R
C11 C 0.5033(6) 0.63242(19) 0.5494(8) 0.058(2) Uani 1 1 d .
H11C H 0.4460 0.6377 0.6045 0.069 Uiso 1 1 calc R
H11D H 0.4734 0.6335 0.4706 0.069 Uiso 1 1 calc R
O12 O 0.4810(4) 0.49090(10) 0.7982(5) 0.0374(13) Uani 1 1 d .
N12 N 0.8618(4) 0.46128(12) 0.7737(6) 0.0345(15) Uani 1 1 d .
H12A H 0.8979 0.4437 0.7616 0.041 Uiso 1 1 calc R
H12B H 0.8949 0.4789 0.7928 0.041 Uiso 1 1 calc R
C12 C 0.5412(8) 0.59883(18) 0.5725(9) 0.071(3) Uani 1 1 d .
H12C H 0.5966 0.5933 0.5158 0.085 Uiso 1 1 calc R
H12D H 0.5732 0.5979 0.6504 0.085 Uiso 1 1 calc R
O13 O 0.6901(4) 1.04123(10) 0.3968(5) 0.0429(15) Uani 1 1 d .
N13 N 0.2856(5) 0.67991(14) 0.3541(6) 0.0377(16) Uani 1 1 d .
H13A H 0.3549 0.6793 0.3587 0.045 Uiso 1 1 calc R
H13B H 0.2496 0.6622 0.3441 0.045 Uiso 1 1 calc R
C13 C 0.4524(7) 0.5747(2) 0.5650(8) 0.063(2) Uani 1 1 d .
H13C H 0.4201 0.5760 0.4874 0.076 Uiso 1 1 calc R
H13D H 0.3973 0.5804 0.6220 0.076 Uiso 1 1 calc R
O14 O 0.5228(4) 1.01734(10) 0.3504(5) 0.0389(13) Uani 1 1 d .
N14 N 0.2895(5) 0.73355(12) 0.3770(6) 0.0367(14) Uani 1 1 d .
H14A H 0.3588 0.7333 0.3817 0.044 Uiso 1 1 calc R
H14B H 0.2551 0.7517 0.3822 0.044 Uiso 1 1 calc R
C14 C 0.4869(7) 0.54078(19) 0.5867(8) 0.061(2) Uani 1 1 d .
H14C H 0.5158 0.5391 0.6658 0.073 Uiso 1 1 calc R
H14D H 0.5439 0.5352 0.5319 0.073 Uiso 1 1 calc R
O15 O 0.5275(4) 1.07089(11) 0.4204(5) 0.0519(14) Uani 1 1 d .
N15 N 0.1319(5) 0.70810(15) 0.3520(7) 0.0495(19) Uani 1 1 d .
H15A H 0.0953 0.6907 0.3400 0.059 Uiso 1 1 calc R
H15B H 0.0994 0.7265 0.3575 0.059 Uiso 1 1 calc R
C15 C 0.3959(7) 0.5175(2) 0.5729(8) 0.063(2) Uani 1 1 d .
H15C H 0.3418 0.5221 0.6323 0.075 Uiso 1 1 calc R
H15D H 0.3629 0.5208 0.4964 0.075 Uiso 1 1 calc R
O16 O 0.4656(4) 0.76715(10) 0.6802(5) 0.0418(12) Uani 1 1 d .
N16 N 0.6956(5) 0.76506(14) 0.7018(6) 0.0423(16) Uani 1 1 d .
H16A H 0.7280 0.7470 0.6875 0.051 Uiso 1 1 calc R
H16B H 0.6265 0.7664 0.6946 0.051 Uiso 1 1 calc R
C16 C 0.4284(7) 0.4832(2) 0.5833(8) 0.062(2) Uani 1 1 d .
H16C H 0.5014 0.4809 0.5539 0.075 Uiso 1 1 calc R
H16D H 0.3816 0.4702 0.5339 0.075 Uiso 1 1 calc R
O17 O 0.3027(4) 0.79543(11) 0.7236(5) 0.0425(14) Uani 1 1 d .
N17 N 0.8531(5) 0.78966(13) 0.7459(6) 0.0416(17) Uani 1 1 d .
H17A H 0.8892 0.7722 0.7326 0.050 Uiso 1 1 calc R
H17B H 0.8862 0.8070 0.7674 0.050 Uiso 1 1 calc R
C17 C 0.5686(7) 1.02438(19) 0.5669(7) 0.057(2) Uani 1 1 d .
H17C H 0.6154 1.0370 0.6176 0.068 Uiso 1 1 calc R
H17D H 0.4953 1.0273 0.5946 0.068 Uiso 1 1 calc R
O18 O 0.4706(4) 0.81938(11) 0.7734(5) 0.0383(13) Uani 1 1 d .
N18 N 0.6992(5) 0.81786(14) 0.7497(7) 0.0470(19) Uani 1 1 d .
H18A H 0.6305 0.8192 0.7390 0.056 Uiso 1 1 calc R
H18B H 0.7351 0.8348 0.7711 0.056 Uiso 1 1 calc R
C18 C 0.5977(6) 0.98976(17) 0.5793(8) 0.051(2) Uani 1 1 d .
H18C H 0.6271 0.9864 0.6574 0.061 Uiso 1 1 calc R
H18D H 0.6542 0.9848 0.5231 0.061 Uiso 1 1 calc R
C19 C 0.5074(6) 0.96642(18) 0.5611(7) 0.051(2) Uani 1 1 d .
H19A H 0.4787 0.9691 0.4823 0.062 Uiso 1 1 calc R
H19B H 0.4501 0.9712 0.6165 0.062 Uiso 1 1 calc R
C20 C 0.5429(7) 0.93139(17) 0.5774(8) 0.057(2) Uani 1 1 d .
H20A H 0.5974 0.9262 0.5192 0.068 Uiso 1 1 calc R
H20B H 0.5749 0.9289 0.6547 0.068 Uiso 1 1 calc R
C21 C 0.4512(7) 0.90845(18) 0.5653(8) 0.060(2) Uani 1 1 d .
H21A H 0.4178 0.9117 0.4889 0.072 Uiso 1 1 calc R
H21B H 0.3977 0.9135 0.6249 0.072 Uiso 1 1 calc R
C22 C 0.4831(7) 0.87351(17) 0.5770(8) 0.054(2) Uani 1 1 d .
H22A H 0.5397 0.8686 0.5209 0.065 Uiso 1 1 calc R
H22B H 0.5113 0.8697 0.6554 0.065 Uiso 1 1 calc R
C23 C 0.3899(6) 0.85168(19) 0.5559(7) 0.054(2) Uani 1 1 d .
H23A H 0.3582 0.8569 0.4802 0.065 Uiso 1 1 calc R
H23B H 0.3357 0.8556 0.6158 0.065 Uiso 1 1 calc R
C24 C 0.4192(7) 0.8166(2) 0.5574(8) 0.058(2) Uani 1 1 d .
H24A H 0.4917 0.8142 0.5264 0.070 Uiso 1 1 calc R
H24B H 0.3709 0.8051 0.5049 0.070 Uiso 1 1 calc R
C25 C 0.2512(6) 0.37124(15) 0.3795(7) 0.0317(18) Uani 1 1 d .
C26 C 0.7443(6) 0.45618(18) 0.3883(7) 0.037(2) Uani 1 1 d .
C27 C 0.2661(6) 0.37815(15) 0.7519(7) 0.0336(19) Uani 1 1 d .
C28 C 0.7600(6) 0.46120(16) 0.7634(7) 0.0356(19) Uani 1 1 d .
C29 C 0.2366(6) 0.70665(16) 0.3619(8) 0.037(2) Uani 1 1 d .
C30 C 0.7497(6) 0.78982(16) 0.7333(7) 0.036(2) 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
O2 S1 O1 112.0(3)
O2 S1 O3 112.6(3)
O1 S1 O3 111.6(3)
O2 S1 C1 106.5(4)
O1 S1 C1 107.1(3)
O3 S1 C1 106.7(4)
C2 C1 S1 112.8(6)
O6 S2 O5 112.2(3)
O6 S2 O4 113.2(3)
O5 S2 O4 111.9(3)
O6 S2 C8 106.4(3)
O5 S2 C8 106.7(4)
O4 S2 C8 105.9(4)
C3 C2 C1 114.5(7)
O9 S3 O8 112.2(3)
O9 S3 O7 111.3(3)
O8 S3 O7 112.2(3)
O9 S3 C9 107.0(4)
O8 S3 C9 106.8(4)
O7 S3 C9 106.9(4)
C2 C3 C4 112.2(6)
O11 S4 O10 112.5(3)
O11 S4 O12 112.6(3)
O10 S4 O12 111.8(3)
O11 S4 C16 107.7(4)
O10 S4 C16 104.4(4)
O12 S4 C16 107.2(4)
C3 C4 C5 113.4(6)
O14 S5 O13 111.8(3)
O14 S5 O15 110.6(3)
O13 S5 O15 112.0(3)
O14 S5 C17 106.6(4)
O13 S5 C17 106.6(4)
O15 S5 C17 108.9(4)
C6 C5 C4 112.2(6)
O17 S6 O18 111.9(3)
O17 S6 O16 112.2(3)
O18 S6 O16 113.1(3)
O17 S6 C24 106.5(4)
O18 S6 C24 106.5(4)
O16 S6 C24 106.0(4)
C5 C6 C7 112.5(6)
C8 C7 C6 113.7(7)
C7 C8 S2 114.1(6)
C10 C9 S3 115.4(6)
C11 C10 C9 115.8(8)
C12 C11 C10 113.0(7)
C13 C12 C11 112.3(7)
C12 C13 C14 114.1(6)
C13 C14 C15 111.9(8)
C16 C15 C14 113.8(8)
C15 C16 S4 113.8(6)
C18 C17 S5 114.8(6)
C17 C18 C19 115.3(7)
C18 C19 C20 112.3(7)
C21 C20 C19 111.9(6)
C20 C21 C22 113.7(6)
C23 C22 C21 111.3(8)
C22 C23 C24 113.4(7)
C23 C24 S6 115.1(7)
N1 C25 N3 121.6(6)
N1 C25 N2 121.9(7)
N3 C25 N2 116.5(6)
N6 C26 N5 121.8(7)
N6 C26 N4 121.8(7)
N5 C26 N4 116.4(7)
N7 C27 N8 122.7(6)
N7 C27 N9 118.8(6)
N8 C27 N9 118.5(7)
N12 C28 N10 123.1(6)
N12 C28 N11 119.2(6)
N10 C28 N11 117.5(7)
N13 C29 N14 120.9(7)
N13 C29 N15 120.8(6)
N14 C29 N15 118.3(7)
N16 C30 N17 123.4(6)
N16 C30 N18 119.3(7)
N17 C30 N18 117.2(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 O2 1.441(5)
S1 O1 1.445(5)
S1 O3 1.463(5)
S1 C1 1.777(8)
N1 C25 1.307(9)
C1 C2 1.533(10)
S2 O6 1.455(5)
S2 O5 1.457(5)
S2 O4 1.465(5)
S2 C8 1.775(8)
N2 C25 1.346(9)
C2 C3 1.521(10)
S3 O9 1.458(5)
S3 O8 1.465(5)
S3 O7 1.476(5)
S3 C9 1.736(10)
N3 C25 1.335(9)
C3 C4 1.526(9)
S4 O11 1.452(5)
S4 O10 1.458(5)
S4 O12 1.466(5)
S4 C16 1.757(9)
N4 C26 1.325(9)
C4 C5 1.536(10)
S5 O14 1.449(5)
S5 O13 1.456(5)
S5 O15 1.466(5)
S5 C17 1.777(9)
N5 C26 1.320(9)
C5 C6 1.522(9)
S6 O17 1.458(5)
S6 O18 1.464(6)
S6 O16 1.474(5)
S6 C24 1.761(9)
N6 C26 1.285(10)
C6 C7 1.529(10)
N7 C27 1.309(9)
C7 C8 1.511(10)
N8 C27 1.325(9)
N9 C27 1.348(9)
C9 C10 1.536(12)
N10 C28 1.301(10)
C10 C11 1.520(11)
N11 C28 1.360(9)
C11 C12 1.518(11)
N12 C28 1.295(9)
C12 C13 1.517(8)
N13 C29 1.288(9)
C13 C14 1.516(11)
N14 C29 1.327(9)
C14 C15 1.522(12)
N15 C29 1.332(9)
C15 C16 1.505(11)
N16 C30 1.300(9)
N17 C30 1.317(9)
C17 C18 1.511(10)
N18 C30 1.357(9)
C18 C19 1.522(11)
C19 C20 1.554(11)
C20 C21 1.516(8)
C21 C22 1.532(11)
C22 C23 1.515(11)
C23 C24 1.525(11)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660543
