#------------------------------------------------------------------------------
#$Date: 2021-01-02 03:35:40 +0200 (Sat, 02 Jan 2021) $
#$Revision: 260356 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/99/1559902.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_1559902
loop_
_publ_author_name
'Khadivjam, Tinasadat'
'Che-Quang, Huy'
'Maris, Thierry'
'Ajoyan, Zvart'
'Howarth, Ashlee J.'
'Wuest, James D.'
_publ_section_title
;
 Modular Construction of Porous Hydrogen-Bonded Molecular Materials from
 Melams
;
_journal_issue                   31
_journal_name_full               'Chemistry-A European Journal'
_journal_page_first              7026
_journal_page_last               7040
_journal_paper_doi               10.1002/chem.202000186
_journal_volume                  26
_journal_year                    2020
_chemical_formula_moiety         'C18 H20 N22, 2(C6 H6), 5(C2 H6 O S)'
_chemical_formula_sum            'C40 H62 N22 O5 S5'
_chemical_formula_weight         1091.41
_chemical_name_systematic
;
N2,N2'-(1,4-phenylene)bis[N2-(4,6-diamino-1,3,5-triazin-2-yl)
-1,3,5-triazine-2,4,6-triamine] benzene dimethyl sulfoxide solvate 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 119.267(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7222(7)
_cell_length_b                   22.2116(9)
_cell_length_c                   16.9061(7)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.802
_cell_measurement_theta_min      3.030
_cell_volume                     5477.8(4)
_computing_cell_refinement
;
SAINT (2006) V7.34A; Integration Software for Single Crystal Data. 
Bruker AXS Inc., Madison, WI 53719-1173.'
;
_computing_data_collection
;
APEX 2 (2006) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT (2006) V7.34A; Integration Software for Single Crystal Data. 
Bruker AXS Inc., Madison, WI 53719-1173.'
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Protem Pt135 CCD'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            76432
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.471
_diffrn_reflns_theta_min         3.029
_diffrn_source                   'Rotating Anode'
_diffrn_source_target            Cu
_diffrn_source_type              'Microstar Rotating Anode'
_exptl_absorpt_coefficient_mu    2.469
_exptl_absorpt_correction_T_max  0.7741
_exptl_absorpt_correction_T_min  0.3884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2007/4 (Bruker,2007/4) was used for absorption correction.
wR2(int) was 0.1474 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.5017.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.479
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         10704
_refine_ls_number_restraints     293
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1154P)²+7.3434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2062
_refine_ls_wR_factor_ref         0.2088
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9626
_reflns_number_total             10704
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            melam_8-5_dmso_2_c6h6_jw1352.cif
_cod_data_source_block           jw1352
_cod_database_code               1559902
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.12058(16) 0.19640(11) 0.28493(17) 0.0267(5) Uani 1 1 d . . . . .
H1 H 0.122665 0.153792 0.290423 0.032 Uiso 1 1 calc R . . . .
C2 C 0.18942(16) 0.22681(11) 0.27843(17) 0.0263(5) Uani 1 1 d . . . . .
H2 H 0.238730 0.204949 0.279418 0.032 Uiso 1 1 calc R . . . .
C3 C 0.18674(16) 0.28894(11) 0.27049(15) 0.0247(5) Uani 1 1 d . . . . .
C4 C 0.11430(17) 0.32097(11) 0.26801(17) 0.0279(5) Uani 1 1 d . . . . .
H4 H 0.111978 0.363536 0.261765 0.034 Uiso 1 1 calc R . . . .
C5 C 0.04496(16) 0.29053(11) 0.27472(17) 0.0276(5) Uani 1 1 d . . . . .
H5 H -0.004597 0.312313 0.273346 0.033 Uiso 1 1 calc R . . . .
C6 C 0.04851(16) 0.22835(11) 0.28341(16) 0.0243(5) Uani 1 1 d . . . . .
C7 C -0.05585(16) 0.22463(11) 0.34493(17) 0.0264(5) Uani 1 1 d . . . . .
C8 C -0.17305(17) 0.26539(12) 0.35575(17) 0.0297(5) Uani 1 1 d . . . . .
C9 C -0.02951(18) 0.26791(12) 0.47555(17) 0.0307(5) Uani 1 1 d . . . . .
C10 C -0.06647(16) 0.14800(11) 0.23748(17) 0.0260(5) Uani 1 1 d . . . . .
C11 C -0.13619(17) 0.05873(12) 0.22011(19) 0.0324(6) Uani 1 1 d . . . . .
C12 C -0.11775(18) 0.09731(12) 0.10650(18) 0.0328(6) Uani 1 1 d . . . . .
C13 C 0.31477(15) 0.35929(11) 0.34071(16) 0.0246(5) Uani 1 1 d . . . . .
C14 C 0.40096(17) 0.37380(12) 0.49050(17) 0.0301(5) Uani 1 1 d . . . . .
C15 C 0.39086(16) 0.44633(11) 0.39239(17) 0.0264(5) Uani 1 1 d . . . . .
C16 C 0.29247(16) 0.30097(11) 0.21091(16) 0.0250(5) Uani 1 1 d . . . . .
C17 C 0.41204(17) 0.28446(12) 0.18794(18) 0.0309(5) Uani 1 1 d . . . . .
C18 C 0.26876(17) 0.25846(11) 0.08059(17) 0.0280(5) Uani 1 1 d . . . . .
N1 N -0.02137(13) 0.19723(9) 0.29279(14) 0.0260(4) Uani 1 1 d . . . . .
N2 N 0.00681(14) 0.24027(10) 0.42892(14) 0.0292(4) Uani 1 1 d . . . . .
N3 N -0.14526(14) 0.23354(10) 0.30478(15) 0.0297(5) Uani 1 1 d . . . . .
N4 N -0.11768(15) 0.28329(11) 0.44171(15) 0.0340(5) Uani 1 1 d . . . . .
N5 N -0.26113(16) 0.27875(12) 0.31739(17) 0.0407(6) Uani 1 1 d . . . . .
H5A H -0.282396 0.298921 0.347974 0.049 Uiso 1 1 calc R . . . .
H5B H -0.298551 0.267483 0.261245 0.049 Uiso 1 1 calc R . . . .
N6 N 0.02831(17) 0.28051(13) 0.56288(16) 0.0434(6) Uani 1 1 d . . . . .
H6A H 0.007902 0.298341 0.596034 0.052 Uiso 1 1 calc R . . . .
H6B H 0.086663 0.270950 0.587060 0.052 Uiso 1 1 calc R . . . .
N7 N -0.09579(14) 0.10665(10) 0.27453(15) 0.0307(5) Uani 1 1 d . . . . .
N8 N -0.07401(14) 0.14711(10) 0.15535(14) 0.0290(4) Uani 1 1 d . . . . .
N9 N -0.14865(15) 0.05183(10) 0.13598(16) 0.0338(5) Uani 1 1 d . . . . .
N10 N -0.13092(18) 0.09497(12) 0.02133(16) 0.0424(6) Uani 1 1 d . . . . .
H10A H -0.159343 0.063971 -0.013602 0.051 Uiso 1 1 calc R . . . .
H10B H -0.111114 0.124450 0.000617 0.051 Uiso 1 1 calc R . . . .
N11 N -0.16478(18) 0.01449(11) 0.25480(18) 0.0431(6) Uani 1 1 d . . . . .
H11A H -0.190874 -0.017915 0.222434 0.052 Uiso 1 1 calc R . . . .
H11B H -0.157364 0.017974 0.309834 0.052 Uiso 1 1 calc R . . . .
N12 N 0.25863(14) 0.32137(9) 0.26638(14) 0.0264(4) Uani 1 1 d . . . . .
N13 N 0.38233(14) 0.30817(10) 0.24223(14) 0.0288(4) Uani 1 1 d . . . . .
N14 N 0.23155(13) 0.27643(9) 0.13184(14) 0.0257(4) Uani 1 1 d . . . . .
N15 N 0.35884(14) 0.25945(10) 0.10639(15) 0.0311(5) Uani 1 1 d . . . . .
N16 N 0.21204(15) 0.23750(11) -0.00216(15) 0.0357(5) Uani 1 1 d . . . . .
H16A H 0.233937 0.225084 -0.037253 0.043 Uiso 1 1 calc R . . . .
H16B H 0.152698 0.236067 -0.021708 0.043 Uiso 1 1 calc R . . . .
N17 N 0.50247(16) 0.28456(13) 0.21849(18) 0.0436(6) Uani 1 1 d . . . . .
H17A H 0.524538 0.268691 0.185437 0.052 Uiso 1 1 calc R . . . .
H17B H 0.539877 0.300498 0.271639 0.052 Uiso 1 1 calc R . . . .
N18 N 0.34179(15) 0.33712(10) 0.42263(14) 0.0305(5) Uani 1 1 d . . . . .
N19 N 0.33205(14) 0.41344(9) 0.31919(13) 0.0260(4) Uani 1 1 d . . . . .
N20 N 0.42998(14) 0.42762(9) 0.47907(14) 0.0285(4) Uani 1 1 d . . . . .
N21 N 0.41134(15) 0.50146(9) 0.37619(15) 0.0323(5) Uani 1 1 d . . . . .
H21A H 0.449404 0.524359 0.421535 0.039 Uiso 1 1 calc R . . . .
H21B H 0.386775 0.514895 0.320163 0.039 Uiso 1 1 calc R . . . .
N22 N 0.43219(17) 0.35371(11) 0.57519(15) 0.0394(6) Uani 1 1 d . . . . .
H22A H 0.470725 0.375717 0.621526 0.047 Uiso 1 1 calc R . . . .
H22B H 0.414176 0.318482 0.584545 0.047 Uiso 1 1 calc R . . . .
C20 C 0.4237(3) 0.3354(2) 0.9467(3) 0.1154(13) Uani 1 1 d . U . . .
H20 H 0.447394 0.307139 0.995059 0.138 Uiso 1 1 calc R . . . .
C21 C 0.4287(3) 0.32355(18) 0.8685(3) 0.1086(12) Uani 1 1 d G U . . .
H21 H 0.455755 0.287203 0.863383 0.130 Uiso 1 1 calc R . . . .
C22 C 0.3940(3) 0.3649(2) 0.7977(2) 0.1100(12) Uani 1 1 d G U . . .
H22 H 0.397371 0.356783 0.744251 0.132 Uiso 1 1 calc R . . . .
C23 C 0.3543(3) 0.4181(2) 0.8052(3) 0.1207(13) Uani 1 1 d G U . . .
H23 H 0.330625 0.446301 0.756794 0.145 Uiso 1 1 calc R . . . .
C24 C 0.3494(3) 0.42990(18) 0.8834(3) 0.1252(14) Uani 1 1 d G U . . .
H24 H 0.322263 0.466238 0.888468 0.150 Uiso 1 1 calc R . . . .
C25 C 0.3840(3) 0.3886(2) 0.9541(3) 0.1214(13) Uani 1 1 d G U . . .
H25 H 0.380647 0.396658 1.007601 0.146 Uiso 1 1 calc R . . . .
C30 C 0.1470(4) 0.6141(2) 0.8583(3) 0.107(2) Uani 1 1 d . . . . .
H30 H 0.151975 0.646311 0.897445 0.128 Uiso 1 1 calc R . . . .
C31 C 0.0928(3) 0.5645(3) 0.8498(4) 0.136(3) Uani 1 1 d G . . . .
H31 H 0.060645 0.562723 0.883064 0.163 Uiso 1 1 calc R . . . .
C32 C 0.0855(3) 0.5173(2) 0.7925(4) 0.136(3) Uani 1 1 d G . . . .
H32 H 0.048455 0.483402 0.786689 0.164 Uiso 1 1 calc R . . . .
C33 C 0.1325(4) 0.5199(2) 0.7438(3) 0.153(3) Uani 1 1 d G . . . .
H33 H 0.127593 0.487670 0.704694 0.183 Uiso 1 1 calc R . . . .
C34 C 0.1868(4) 0.5695(3) 0.7524(3) 0.122(2) Uani 1 1 d G . . . .
H34 H 0.218923 0.571257 0.719074 0.146 Uiso 1 1 calc R . . . .
C35 C 0.1940(3) 0.6166(2) 0.8096(3) 0.1041(19) Uani 1 1 d G . . . .
H35 H 0.231115 0.650578 0.815449 0.125 Uiso 1 1 calc R . . . .
S40 S 0.62170(7) 0.37929(7) 0.83270(7) 0.0470(3) Uani 0.888(4) 1 d D U P A 1
O40 O 0.5726(4) 0.4149(2) 0.7441(2) 0.0502(13) Uani 0.888(4) 1 d D U P A 1
C40 C 0.73940(15) 0.3764(3) 0.8668(5) 0.0612(17) Uani 0.888(4) 1 d D U P A 1
H40A H 0.771749 0.353656 0.923578 0.092 Uiso 0.888(4) 1 calc R . P A 1
H40B H 0.747912 0.356498 0.819728 0.092 Uiso 0.888(4) 1 calc R . P A 1
H40C H 0.764049 0.417383 0.876193 0.092 Uiso 0.888(4) 1 calc R . P A 1
C41 C 0.6276(4) 0.4288(2) 0.9168(3) 0.0717(13) Uani 0.888(4) 1 d D U P A 1
H41A H 0.658616 0.408713 0.975968 0.108 Uiso 0.888(4) 1 calc R . P A 1
H41B H 0.662087 0.464873 0.918423 0.108 Uiso 0.888(4) 1 calc R . P A 1
H41C H 0.565507 0.440252 0.902856 0.108 Uiso 0.888(4) 1 calc R . P A 1
S40B S 0.6244(6) 0.4100(6) 0.8465(6) 0.0539(13) Uani 0.112(4) 1 d . U P A 2
O40B O 0.589(4) 0.417(2) 0.763(3) 0.050(7) Uani 0.112(4) 1 d . U P A 2
C40B C 0.652(3) 0.465(2) 0.909(3) 0.072(8) Uani 0.112(4) 1 d . U P A 2
H40D H 0.678527 0.451344 0.972249 0.107 Uiso 0.112(4) 1 calc R . P A 2
H40E H 0.698250 0.488262 0.902299 0.107 Uiso 0.112(4) 1 calc R . P A 2
H40F H 0.598453 0.489913 0.893291 0.107 Uiso 0.112(4) 1 calc R . P A 2
C41B C 0.751(3) 0.392(3) 0.856(5) 0.062(9) Uani 0.112(4) 1 d . U P A 2
H41D H 0.795975 0.383870 0.919845 0.093 Uiso 0.112(4) 1 calc R . P A 2
H41E H 0.745428 0.356153 0.819691 0.093 Uiso 0.112(4) 1 calc R . P A 2
H41F H 0.770335 0.426296 0.834205 0.093 Uiso 0.112(4) 1 calc R . P A 2
S50 S -0.36723(7) 0.42182(5) 0.34234(8) 0.0461(4) Uani 0.741(3) 1 d D . P B 1
O50 O -0.36612(14) 0.35642(6) 0.37115(14) 0.0463(5) Uani 1 1 d D . . B 1
C50 C -0.3676(3) 0.46625(18) 0.4284(2) 0.0665(11) Uani 1 1 d D . . B 1
H50A H -0.368305 0.508940 0.413434 0.100 Uiso 1 1 calc R . . B 1
H50B H -0.422194 0.456907 0.433473 0.100 Uiso 1 1 calc R . . B 1
H50C H -0.312495 0.457635 0.486224 0.100 Uiso 1 1 calc R . . B 1
C51 C -0.48132(15) 0.43508(18) 0.2576(2) 0.0607(9) Uani 1 1 d D . . B 1
H51A H -0.487235 0.476570 0.235730 0.091 Uiso 1 1 calc R . . B 1
H51B H -0.497763 0.407123 0.207120 0.091 Uiso 1 1 calc R . . B 1
H51C H -0.522399 0.428904 0.282899 0.091 Uiso 1 1 calc R . . B 1
S50B S -0.4298(2) 0.41029(14) 0.3687(2) 0.0472(10) Uani 0.259(3) 1 d . . P B 2
S60 S -0.15396(12) -0.07740(5) -0.04854(10) 0.0960(5) Uani 1 1 d D . . . .
O60 O -0.1836(3) -0.01400(9) -0.08726(19) 0.0929(11) Uani 1 1 d D . . . .
C60 C -0.0440(3) -0.0723(4) 0.0471(4) 0.159(4) Uani 1 1 d D . . . .
H60A H -0.023403 -0.112424 0.073161 0.238 Uiso 1 1 calc R . . . .
H60B H -0.001026 -0.055697 0.028909 0.238 Uiso 1 1 calc R . . . .
H60C H -0.046245 -0.045805 0.092303 0.238 Uiso 1 1 calc R . . . .
C61 C -0.2017(5) -0.0880(3) 0.0231(5) 0.125(3) Uani 1 1 d D . . . .
H61A H -0.185388 -0.128072 0.050615 0.187 Uiso 1 1 calc R . . . .
H61B H -0.177657 -0.057312 0.070883 0.187 Uiso 1 1 calc R . . . .
H61C H -0.268541 -0.084390 -0.012373 0.187 Uiso 1 1 calc R . . . .
S70 S -0.10221(18) -0.04928(11) 0.50582(18) 0.0661(5) Uani 0.5 1 d D U P C 1
O70 O -0.1183(5) 0.0044(3) 0.4430(5) 0.0806(12) Uiso 0.5 1 d D U P C 1
C70 C -0.2103(5) -0.0820(6) 0.4710(11) 0.129(4) Uiso 0.5 1 d D U P C 1
H70A H -0.203275 -0.116769 0.509620 0.193 Uiso 0.5 1 calc R . P C 1
H70B H -0.250787 -0.052308 0.476277 0.193 Uiso 0.5 1 calc R . P C 1
H70C H -0.236992 -0.095189 0.407816 0.193 Uiso 0.5 1 calc R . P C 1
C71 C -0.0654(6) -0.1041(3) 0.4553(5) 0.0630(19) Uiso 0.5 1 d D U P C 1
H71A H -0.052313 -0.141752 0.489602 0.095 Uiso 0.5 1 calc R . P C 1
H71B H -0.113598 -0.110943 0.392694 0.095 Uiso 0.5 1 calc R . P C 1
H71C H -0.009682 -0.089967 0.455642 0.095 Uiso 0.5 1 calc R . P C 1
S70B S -0.0637(3) -0.0461(2) 0.5121(4) 0.0661(5) Uani 0.25 1 d D U P D 2
O70B O -0.1369(5) -0.0028(3) 0.4455(6) 0.0806(12) Uiso 0.5 1 d D U P D 2
C70B C -0.1376(7) -0.0941(5) 0.5294(8) 0.097(3) Uiso 0.5 1 d D U P D 2
H70D H -0.101738 -0.126071 0.571907 0.146 Uiso 0.5 1 calc R . P D 2
H70E H -0.169918 -0.070862 0.554372 0.146 Uiso 0.5 1 calc R . P D 2
H70F H -0.182255 -0.111974 0.471402 0.146 Uiso 0.5 1 calc R . P D 2
C71B C -0.0141(9) -0.1013(5) 0.4748(9) 0.110(4) Uiso 0.5 1 d D U P D 2
H71D H 0.031047 -0.124472 0.526896 0.165 Uiso 0.5 1 calc R . P D 2
H71E H -0.061983 -0.128414 0.432009 0.165 Uiso 0.5 1 calc R . P D 2
H71F H 0.016351 -0.081792 0.444586 0.165 Uiso 0.5 1 calc R . P D 2
S70C S -0.1711(4) -0.0717(3) 0.4252(4) 0.0891(8) Uiso 0.25 1 d . U P E 3
S80 S 0.61040(6) 0.21742(4) 0.05630(5) 0.0526(2) Uani 1 1 d D . . . .
O80 O 0.60959(15) 0.25754(11) 0.12935(13) 0.0540(6) Uani 1 1 d D . . . .
C80 C 0.6952(4) 0.2496(3) 0.0364(5) 0.109(2) Uani 1 1 d D . . . .
H80A H 0.700312 0.226313 -0.010155 0.164 Uiso 1 1 calc R . . . .
H80B H 0.678407 0.291222 0.015733 0.164 Uiso 1 1 calc R . . . .
H80C H 0.754239 0.249151 0.092701 0.164 Uiso 1 1 calc R . . . .
C81 C 0.6750(2) 0.15278(12) 0.1107(3) 0.0632(10) Uani 1 1 d D . . . .
H81A H 0.676867 0.125988 0.065584 0.095 Uiso 1 1 calc R . . . .
H81B H 0.737525 0.164658 0.155248 0.095 Uiso 1 1 calc R . . . .
H81C H 0.646498 0.131723 0.141546 0.095 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C2 C1 H1 120.1 . .
C2 C1 C6 119.8(2) . .
C6 C1 H1 120.1 . .
C1 C2 H2 119.8 . .
C1 C2 C3 120.3(2) . .
C3 C2 H2 119.8 . .
C2 C3 C4 120.0(2) . .
C2 C3 N12 121.2(2) . .
C4 C3 N12 118.8(2) . .
C3 C4 H4 120.1 . .
C3 C4 C5 119.8(2) . .
C5 C4 H4 120.1 . .
C4 C5 H5 120.1 . .
C6 C5 C4 119.8(2) . .
C6 C5 H5 120.1 . .
C1 C6 N1 120.0(2) . .
C5 C6 C1 120.2(2) . .
C5 C6 N1 119.8(2) . .
N2 C7 N1 115.5(2) . .
N3 C7 N1 116.8(2) . .
N3 C7 N2 127.7(2) . .
N4 C8 N3 124.7(2) . .
N5 C8 N3 116.8(2) . .
N5 C8 N4 118.5(2) . .
N4 C9 N2 125.5(2) . .
N4 C9 N6 117.9(2) . .
N6 C9 N2 116.6(2) . .
N7 C10 N1 115.3(2) . .
N8 C10 N1 117.0(2) . .
N8 C10 N7 127.6(2) . .
N9 C11 N7 125.3(2) . .
N9 C11 N11 118.3(2) . .
N11 C11 N7 116.4(3) . .
N9 C12 N8 125.4(3) . .
N9 C12 N10 118.6(2) . .
N10 C12 N8 116.0(3) . .
N18 C13 N12 116.4(2) . .
N18 C13 N19 127.9(2) . .
N19 C13 N12 115.7(2) . .
N20 C14 N18 125.4(2) . .
N22 C14 N18 116.4(2) . .
N22 C14 N20 118.2(2) . .
N20 C15 N19 125.2(2) . .
N21 C15 N19 116.8(2) . .
N21 C15 N20 118.0(2) . .
N13 C16 N12 116.4(2) . .
N13 C16 N14 127.2(2) . .
N14 C16 N12 116.5(2) . .
N15 C17 N13 125.6(2) . .
N17 C17 N13 117.4(2) . .
N17 C17 N15 117.0(2) . .
N15 C18 N14 125.4(2) . .
N16 C18 N14 117.5(2) . .
N16 C18 N15 117.0(2) . .
C7 N1 C6 117.87(19) . .
C10 N1 C6 120.5(2) . .
C10 N1 C7 120.4(2) . .
C7 N2 C9 113.3(2) . .
C7 N3 C8 113.8(2) . .
C9 N4 C8 114.7(2) . .
C8 N5 H5A 120.0 . .
C8 N5 H5B 120.0 . .
H5A N5 H5B 120.0 . .
C9 N6 H6A 120.0 . .
C9 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
C10 N7 C11 113.5(2) . .
C10 N8 C12 113.2(2) . .
C12 N9 C11 114.9(2) . .
C12 N10 H10A 120.0 . .
C12 N10 H10B 120.0 . .
H10A N10 H10B 120.0 . .
C11 N11 H11A 120.0 . .
C11 N11 H11B 120.0 . .
H11A N11 H11B 120.0 . .
C13 N12 C3 117.58(19) . .
C16 N12 C3 119.87(19) . .
C16 N12 C13 118.70(19) . .
C16 N13 C17 113.7(2) . .
C16 N14 C18 113.4(2) . .
C17 N15 C18 114.4(2) . .
C18 N16 H16A 120.0 . .
C18 N16 H16B 120.0 . .
H16A N16 H16B 120.0 . .
C17 N17 H17A 120.0 . .
C17 N17 H17B 120.0 . .
H17A N17 H17B 120.0 . .
C13 N18 C14 113.3(2) . .
C13 N19 C15 113.3(2) . .
C14 N20 C15 114.5(2) . .
C15 N21 H21A 120.0 . .
C15 N21 H21B 120.0 . .
H21A N21 H21B 120.0 . .
C14 N22 H22A 120.0 . .
C14 N22 H22B 120.0 . .
H22A N22 H22B 120.0 . .
C21 C20 H20 120.0 . .
C21 C20 C25 120.0 . .
C25 C20 H20 120.0 . .
C20 C21 H21 120.0 . .
C22 C21 C20 120.0 . .
C22 C21 H21 120.0 . .
C21 C22 H22 120.0 . .
C21 C22 C23 120.0 . .
C23 C22 H22 120.0 . .
C22 C23 H23 120.0 . .
C24 C23 C22 120.0 . .
C24 C23 H23 120.0 . .
C23 C24 H24 120.0 . .
C23 C24 C25 120.0 . .
C25 C24 H24 120.0 . .
C20 C25 H25 120.0 . .
C24 C25 C20 120.0 . .
C24 C25 H25 120.0 . .
C31 C30 H30 120.0 . .
C31 C30 C35 120.0 . .
C35 C30 H30 120.0 . .
C30 C31 H31 120.0 . .
C30 C31 C32 120.0 . .
C32 C31 H31 120.0 . .
C31 C32 H32 120.0 . .
C33 C32 C31 120.0 . .
C33 C32 H32 120.0 . .
C32 C33 H33 120.0 . .
C34 C33 C32 120.0 . .
C34 C33 H33 120.0 . .
C33 C34 H34 120.0 . .
C35 C34 C33 120.0 . .
C35 C34 H34 120.0 . .
C30 C35 H35 120.0 . .
C34 C35 C30 120.0 . .
C34 C35 H35 120.0 . .
O40 S40 C40 108.6(4) . .
O40 S40 C41 105.0(3) . .
C40 S40 C41 98.4(3) . .
S40 C40 H40A 109.5 . .
S40 C40 H40B 109.5 . .
S40 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
S40 C41 H41A 109.5 . .
S40 C41 H41B 109.5 . .
S40 C41 H41C 109.5 . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
O40B S40B C40B 120(3) . .
O40B S40B C41B 91(4) . .
C40B S40B C41B 98(3) . .
S40B C40B H40D 109.5 . .
S40B C40B H40E 109.5 . .
S40B C40B H40F 109.5 . .
H40D C40B H40E 109.5 . .
H40D C40B H40F 109.5 . .
H40E C40B H40F 109.5 . .
S40B C41B H41D 109.5 . .
S40B C41B H41E 109.5 . .
S40B C41B H41F 109.5 . .
H41D C41B H41E 109.5 . .
H41D C41B H41F 109.5 . .
H41E C41B H41F 109.5 . .
O50 S50 C50 105.88(18) . .
O50 S50 C51 104.91(16) . .
C50 S50 C51 97.94(19) . .
S50 C50 H50A 109.5 . .
S50 C50 H50B 109.5 . .
S50 C50 H50C 109.5 . .
H50A C50 H50B 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
S50 C51 H51A 109.5 . .
S50 C51 H51B 109.5 . .
S50 C51 H51C 109.5 . .
H51A C51 H51B 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
O60 S60 C60 107.9(3) . .
O60 S60 C61 104.8(3) . .
C60 S60 C61 89.9(4) . .
S60 C60 H60A 109.5 . .
S60 C60 H60B 109.5 . .
S60 C60 H60C 109.5 . .
H60A C60 H60B 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
S60 C61 H61A 109.5 . .
S60 C61 H61B 109.5 . .
S60 C61 H61C 109.5 . .
H61A C61 H61B 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
O70 S70 C70 106.6(6) . .
O70 S70 C71 100.7(5) . .
C70 S70 C71 95.6(6) . .
S70 C70 H70A 109.5 . .
S70 C70 H70B 109.5 . .
S70 C70 H70C 109.5 . .
H70A C70 H70B 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
S70 C71 H71A 109.5 . .
S70 C71 H71B 109.5 . .
S70 C71 H71C 109.5 . .
H71A C71 H71B 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
O70B S70B C70B 97.3(5) . .
O70B S70B C71B 121.4(6) . .
C71B S70B C70B 97.5(6) . .
S70B C70B H70D 109.5 . .
S70B C70B H70E 109.5 . .
S70B C70B H70F 109.5 . .
H70D C70B H70E 109.5 . .
H70D C70B H70F 109.5 . .
H70E C70B H70F 109.5 . .
S70B C71B H71D 109.5 . .
S70B C71B H71E 109.5 . .
S70B C71B H71F 109.5 . .
H71D C71B H71E 109.5 . .
H71D C71B H71F 109.5 . .
H71E C71B H71F 109.5 . .
O80 S80 C80 104.1(2) . .
O80 S80 C81 107.39(18) . .
C80 S80 C81 94.9(3) . .
S80 C80 H80A 109.5 . .
S80 C80 H80B 109.5 . .
S80 C80 H80C 109.5 . .
H80A C80 H80B 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
S80 C81 H81A 109.5 . .
S80 C81 H81B 109.5 . .
S80 C81 H81C 109.5 . .
H81A C81 H81B 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 H1 0.9500 .
C1 C2 1.385(3) .
C1 C6 1.388(3) .
C2 H2 0.9500 .
C2 C3 1.385(3) .
C3 C4 1.388(4) .
C3 N12 1.432(3) .
C4 H4 0.9500 .
C4 C5 1.394(3) .
C5 H5 0.9500 .
C5 C6 1.387(3) .
C6 N1 1.432(3) .
C7 N1 1.406(3) .
C7 N2 1.334(3) .
C7 N3 1.320(3) .
C8 N3 1.360(3) .
C8 N4 1.346(3) .
C8 N5 1.321(3) .
C9 N2 1.355(3) .
C9 N4 1.339(3) .
C9 N6 1.341(3) .
C10 N1 1.396(3) .
C10 N7 1.333(3) .
C10 N8 1.332(3) .
C11 N7 1.352(3) .
C11 N9 1.342(4) .
C11 N11 1.346(4) .
C12 N8 1.360(3) .
C12 N9 1.337(4) .
C12 N10 1.347(4) .
C13 N12 1.420(3) .
C13 N18 1.324(3) .
C13 N19 1.329(3) .
C14 N18 1.360(3) .
C14 N20 1.339(3) .
C14 N22 1.338(3) .
C15 N19 1.357(3) .
C15 N20 1.346(3) .
C15 N21 1.336(3) .
C16 N12 1.387(3) .
C16 N13 1.336(3) .
C16 N14 1.338(3) .
C17 N13 1.346(3) .
C17 N15 1.342(3) .
C17 N17 1.338(3) .
C18 N14 1.351(3) .
C18 N15 1.348(3) .
C18 N16 1.333(3) .
N5 H5A 0.8800 .
N5 H5B 0.8800 .
N6 H6A 0.8800 .
N6 H6B 0.8800 .
N10 H10A 0.8800 .
N10 H10B 0.8800 .
N11 H11A 0.8800 .
N11 H11B 0.8800 .
N16 H16A 0.8800 .
N16 H16B 0.8800 .
N17 H17A 0.8800 .
N17 H17B 0.8800 .
N21 H21A 0.8800 .
N21 H21B 0.8800 .
N22 H22A 0.8800 .
N22 H22B 0.8800 .
C20 H20 0.9500 .
C20 C21 1.3900 .
C20 C25 1.3900 .
C21 H21 0.9500 .
C21 C22 1.3900 .
C22 H22 0.9500 .
C22 C23 1.3900 .
C23 H23 0.9500 .
C23 C24 1.3900 .
C24 H24 0.9500 .
C24 C25 1.3900 .
C25 H25 0.9500 .
C30 H30 0.9500 .
C30 C31 1.3900 .
C30 C35 1.3900 .
C31 H31 0.9500 .
C31 C32 1.3900 .
C32 H32 0.9500 .
C32 C33 1.3900 .
C33 H33 0.9500 .
C33 C34 1.3900 .
C34 H34 0.9500 .
C34 C35 1.3900 .
C35 H35 0.9500 .
S40 O40 1.5297(9) .
S40 C40 1.7608(10) .
S40 C41 1.7612(9) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
S40B O40B 1.24(4) .
S40B C40B 1.53(4) .
S40B C41B 2.08(5) .
C40B H40D 0.9800 .
C40B H40E 0.9800 .
C40B H40F 0.9800 .
C41B H41D 0.9800 .
C41B H41E 0.9800 .
C41B H41F 0.9800 .
S50 O50 1.5293(11) .
S50 C50 1.7607(13) .
S50 C51 1.7625(13) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
S60 O60 1.5297(12) .
S60 C60 1.7613(14) .
S60 C61 1.7616(13) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
S70 O70 1.5297(12) .
S70 C70 1.7614(14) .
S70 C71 1.7614(13) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
S70B O70B 1.5303(12) .
S70B C70B 1.7614(14) .
S70B C71B 1.7612(13) .
C70B H70D 0.9800 .
C70B H70E 0.9800 .
C70B H70F 0.9800 .
C71B H71D 0.9800 .
C71B H71E 0.9800 .
C71B H71F 0.9800 .
S80 O80 1.5284(11) .
S80 C80 1.7614(14) .
S80 C81 1.7614(13) .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N5 H5A O50 0.88 2.07 2.906(3) 158.6 . yes
N5 H5B O80 0.88 2.01 2.878(3) 169.6 1_455 yes
N6 H6A N8 0.88 2.39 3.251(3) 167.8 4_566 yes
N6 H6B N14 0.88 2.40 3.261(3) 166.3 4_566 yes
N10 H10A O60 0.88 2.05 2.902(4) 161.5 . yes
N10 H10B N4 0.88 2.26 3.076(4) 154.7 4_565 yes
N11 H11A N19 0.88 2.60 3.317(3) 139.1 2_545 yes
N11 H11B O70 0.88 2.04 2.892(8) 163.5 . yes
N11 H11B O70B 0.88 2.20 3.048(9) 162.8 . yes
N11 H11B S70C 0.88 2.87 3.504(7) 129.8 . yes
N16 H16A N18 0.88 2.61 3.430(3) 155.3 4_565 yes
N16 H16B N2 0.88 2.22 3.077(3) 164.2 4_565 yes
N17 H17A O80 0.88 2.07 2.912(3) 158.8 . yes
N17 H17B O50 0.88 2.06 2.914(3) 162.3 1_655 yes
N17 H17B S50B 0.88 2.84 3.566(4) 140.5 1_655 yes
N21 H21A N20 0.88 2.17 3.027(3) 163.9 3_666 yes
N21 H21B O40 0.88 2.19 2.863(4) 132.9 3_666 yes
N21 H21B O40B 0.88 2.24 2.97(4) 140.8 3_666 yes
N22 H22A O40 0.88 2.12 2.994(5) 170.5 . yes
N22 H22A O40B 0.88 2.42 3.29(5) 168.3 . yes
N22 H22B N15 0.88 2.08 2.955(3) 173.3 4_566 yes
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
C1 C2 C3 C4 -0.7(4) . . . .
C1 C2 C3 N12 178.1(2) . . . .
C1 C6 N1 C7 140.9(2) . . . .
C1 C6 N1 C10 -51.8(3) . . . .
C2 C1 C6 C5 0.5(4) . . . .
C2 C1 C6 N1 -178.2(2) . . . .
C2 C3 C4 C5 0.8(4) . . . .
C2 C3 N12 C13 -112.4(3) . . . .
C2 C3 N12 C16 45.2(3) . . . .
C3 C4 C5 C6 -0.3(4) . . . .
C4 C3 N12 C13 66.4(3) . . . .
C4 C3 N12 C16 -135.9(2) . . . .
C4 C5 C6 C1 -0.4(4) . . . .
C4 C5 C6 N1 178.3(2) . . . .
C5 C6 N1 C7 -37.7(3) . . . .
C5 C6 N1 C10 129.5(2) . . . .
C6 C1 C2 C3 0.1(4) . . . .
N1 C7 N2 C9 178.3(2) . . . .
N1 C7 N3 C8 -173.9(2) . . . .
N1 C10 N7 C11 -177.8(2) . . . .
N1 C10 N8 C12 179.2(2) . . . .
N2 C7 N1 C6 -54.1(3) . . . .
N2 C7 N1 C10 138.7(2) . . . .
N2 C7 N3 C8 3.8(4) . . . .
N2 C9 N4 C8 4.5(4) . . . .
N3 C7 N1 C6 123.9(2) . . . .
N3 C7 N1 C10 -43.3(3) . . . .
N3 C7 N2 C9 0.6(4) . . . .
N3 C8 N4 C9 0.7(4) . . . .
N4 C8 N3 C7 -4.5(4) . . . .
N4 C9 N2 C7 -5.1(4) . . . .
N5 C8 N3 C7 176.3(2) . . . .
N5 C8 N4 C9 179.9(3) . . . .
N6 C9 N2 C7 174.7(3) . . . .
N6 C9 N4 C8 -175.3(3) . . . .
N7 C10 N1 C6 150.1(2) . . . .
N7 C10 N1 C7 -43.0(3) . . . .
N7 C10 N8 C12 0.4(4) . . . .
N7 C11 N9 C12 -0.2(4) . . . .
N8 C10 N1 C6 -28.8(3) . . . .
N8 C10 N1 C7 138.0(2) . . . .
N8 C10 N7 C11 1.1(4) . . . .
N8 C12 N9 C11 2.0(4) . . . .
N9 C11 N7 C10 -1.1(4) . . . .
N9 C12 N8 C10 -2.0(4) . . . .
N10 C12 N8 C10 177.3(2) . . . .
N10 C12 N9 C11 -177.4(3) . . . .
N11 C11 N7 C10 178.0(2) . . . .
N11 C11 N9 C12 -179.4(3) . . . .
N12 C3 C4 C5 -178.0(2) . . . .
N12 C13 N18 C14 175.2(2) . . . .
N12 C13 N19 C15 -175.8(2) . . . .
N12 C16 N13 C17 176.4(2) . . . .
N12 C16 N14 C18 179.0(2) . . . .
N13 C16 N12 C3 -143.9(2) . . . .
N13 C16 N12 C13 13.5(3) . . . .
N13 C16 N14 C18 -0.8(4) . . . .
N13 C17 N15 C18 -0.9(4) . . . .
N14 C16 N12 C3 36.3(3) . . . .
N14 C16 N12 C13 -166.3(2) . . . .
N14 C16 N13 C17 -3.8(4) . . . .
N14 C18 N15 C17 -4.6(4) . . . .
N15 C17 N13 C16 4.8(4) . . . .
N15 C18 N14 C16 5.4(4) . . . .
N16 C18 N14 C16 -175.2(2) . . . .
N16 C18 N15 C17 176.0(2) . . . .
N17 C17 N13 C16 -173.7(3) . . . .
N17 C17 N15 C18 177.5(3) . . . .
N18 C13 N12 C3 43.2(3) . . . .
N18 C13 N12 C16 -114.7(3) . . . .
N18 C13 N19 C15 5.8(4) . . . .
N18 C14 N20 C15 4.3(4) . . . .
N19 C13 N12 C3 -135.3(2) . . . .
N19 C13 N12 C16 66.7(3) . . . .
N19 C13 N18 C14 -6.5(4) . . . .
N19 C15 N20 C14 -5.1(4) . . . .
N20 C14 N18 C13 0.9(4) . . . .
N20 C15 N19 C13 0.6(4) . . . .
N21 C15 N19 C13 -179.8(2) . . . .
N21 C15 N20 C14 175.3(2) . . . .
N22 C14 N18 C13 -179.0(2) . . . .
N22 C14 N20 C15 -175.8(2) . . . .
C20 C21 C22 C23 0.0 . . . .
C21 C20 C25 C24 0.0 . . . .
C21 C22 C23 C24 0.0 . . . .
C22 C23 C24 C25 0.0 . . . .
C23 C24 C25 C20 0.0 . . . .
C25 C20 C21 C22 0.0 . . . .
C30 C31 C32 C33 0.0 . . . .
C31 C30 C35 C34 0.0 . . . .
C31 C32 C33 C34 0.0 . . . .
C32 C33 C34 C35 0.0 . . . .
C33 C34 C35 C30 0.0 . . . .
C35 C30 C31 C32 0.0 . . . .
