#------------------------------------------------------------------------------
#$Date: 2020-12-02 06:59:05 +0200 (Wed, 02 Dec 2020) $
#$Revision: 259432 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/01/7060119.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_7060119
loop_
_publ_author_name
'Schwade, Vânia Denise'
'Teixeira, Estefane Isis'
'dos Santos, Fábio Alencar'
'Bortolotto, Tanize'
'Tirloni, Bárbara'
'Abram, Ulrich'
_publ_section_title
;
 Fluorescence studies and photocatalytic application for hydrogen
 production of ZnII and CdII complexes with isophthaloylbis(thioureas)
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19598
_journal_page_last               19611
_journal_paper_doi               10.1039/D0NJ03778H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C34 H26 N4 O2 S2, 2(C2 H6 O S)'
_chemical_formula_sum            'C38 H38 N4 O4 S4'
_chemical_formula_weight         742.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-10 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.368(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.5637(10)
_cell_length_b                   6.6298(2)
_cell_length_c                   34.3853(10)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.21
_cell_measurement_theta_min      2.65
_cell_volume                     7604.8(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Crystal Impact Diamond v3.2k'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 Quest Photon 100 diffractometer'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            23271
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.196
_diffrn_reflns_theta_min         2.649
_diffrn_source                   'microfocus X ray tube'
_exptl_absorpt_coefficient_mu    2.654
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (version 2014/5; Bruker, 2014) was used to perform the
multi-scan absorption correction.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.464
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.068
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0721P)²+9.0523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5689
_reflns_number_total             7390
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj03778h2.cif
_cod_data_source_block           H2LPh_2DMSO
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7060119
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
S1 S 0.55241(2) 0.61211(13) 0.38820(3) 0.0597(2) Uani 1 1 d . . . . .
S2 S 0.25846(2) 0.45863(15) 0.05473(2) 0.0667(2) Uani 1 1 d . . . . .
O1 O 0.43573(6) 0.7822(3) 0.30849(6) 0.0591(5) Uani 1 1 d . . . . .
O2 O 0.30029(6) 0.7045(3) 0.18129(7) 0.0612(6) Uani 1 1 d . . . . .
N11 N 0.47602(6) 0.5119(3) 0.33973(7) 0.0451(5) Uani 1 1 d . . . . .
H11 H 0.480620 0.388308 0.335923 0.054 Uiso 1 1 calc R U . . .
N12 N 0.29192(6) 0.4181(3) 0.14074(7) 0.0472(5) Uani 1 1 d . . . . .
H12 H 0.301396 0.299869 0.140867 0.057 Uiso 1 1 calc R U . . .
N13 N 0.48966(6) 0.7108(3) 0.40010(7) 0.0434(5) Uani 1 1 d . . . . .
N14 N 0.22795(6) 0.5602(4) 0.10812(7) 0.0474(5) Uani 1 1 d . . . . .
C1 C 0.40851(7) 0.4635(4) 0.27953(8) 0.0394(5) Uani 1 1 d . . . . .
C2 C 0.40843(8) 0.2574(4) 0.28713(8) 0.0451(6) Uani 1 1 d . . . . .
H2 H 0.429854 0.198589 0.310953 0.054 Uiso 1 1 calc R U . . .
C3 C 0.37645(9) 0.1407(4) 0.25920(9) 0.0517(6) Uani 1 1 d . . . . .
H3 H 0.376284 0.003516 0.264763 0.062 Uiso 1 1 calc R U . . .
C4 C 0.34473(8) 0.2239(4) 0.22318(9) 0.0472(6) Uani 1 1 d . . . . .
H4 H 0.323735 0.142744 0.204157 0.057 Uiso 1 1 calc R U . . .
C5 C 0.34434(7) 0.4306(4) 0.21548(8) 0.0402(5) Uani 1 1 d . . . . .
C6 C 0.37620(7) 0.5484(4) 0.24394(8) 0.0408(5) Uani 1 1 d . . . . .
H6 H 0.375880 0.686496 0.239082 0.049 Uiso 1 1 calc R U . . .
C11 C 0.44051(7) 0.6016(4) 0.30953(8) 0.0419(5) Uani 1 1 d . . . . .
C12 C 0.31033(7) 0.5328(4) 0.17837(8) 0.0454(6) Uani 1 1 d . . . . .
C13 C 0.50412(7) 0.6154(4) 0.37565(8) 0.0440(6) Uani 1 1 d . . . . .
C14 C 0.25903(8) 0.4820(4) 0.10266(9) 0.0475(6) Uani 1 1 d . . . . .
C15 C 0.45070(7) 0.6693(4) 0.39709(8) 0.0444(6) Uani 1 1 d . . . . .
C16 C 0.44158(9) 0.4782(5) 0.40562(11) 0.0579(7) Uani 1 1 d . . . . .
H16 H 0.460194 0.374386 0.412744 0.069 Uiso 1 1 calc R U . . .
C17 C 0.40434(10) 0.4423(5) 0.40347(12) 0.0709(9) Uani 1 1 d . . . . .
H17 H 0.397917 0.313491 0.408935 0.085 Uiso 1 1 calc R U . . .
C18 C 0.37699(9) 0.5949(6) 0.39339(12) 0.0706(9) Uani 1 1 d . . . . .
H18 H 0.352203 0.569912 0.392357 0.085 Uiso 1 1 calc R U . . .
C19 C 0.38617(9) 0.7852(5) 0.38479(10) 0.0616(8) Uani 1 1 d . . . . .
H19 H 0.367483 0.888559 0.377785 0.074 Uiso 1 1 calc R U . . .
C20 C 0.42300(8) 0.8235(4) 0.38649(9) 0.0521(6) Uani 1 1 d . . . . .
H20 H 0.429131 0.952120 0.380564 0.063 Uiso 1 1 calc R U . . .
C21 C 0.51373(7) 0.8566(4) 0.43267(8) 0.0441(6) Uani 1 1 d . . . . .
C22 C 0.52364(9) 1.0364(5) 0.42052(10) 0.0571(7) Uani 1 1 d . . . . .
H22 H 0.515823 1.063612 0.391172 0.069 Uiso 1 1 calc R U . . .
C23 C 0.54545(10) 1.1778(5) 0.45247(12) 0.0701(9) Uani 1 1 d . . . . .
H23 H 0.552455 1.299864 0.444541 0.084 Uiso 1 1 calc R U . . .
C24 C 0.55671(10) 1.1375(5) 0.49582(11) 0.0690(9) Uani 1 1 d . . . . .
H24 H 0.571164 1.232733 0.517129 0.083 Uiso 1 1 calc R U . . .
C25 C 0.54677(10) 0.9590(5) 0.50753(10) 0.0653(8) Uani 1 1 d . . . . .
H25 H 0.554480 0.932764 0.536901 0.078 Uiso 1 1 calc R U . . .
C26 C 0.52525(8) 0.8152(5) 0.47620(9) 0.0532(7) Uani 1 1 d . . . . .
H26 H 0.518656 0.692639 0.484375 0.064 Uiso 1 1 calc R U . . .
C27 C 0.22095(7) 0.5156(4) 0.14487(8) 0.0473(6) Uani 1 1 d . . . . .
C28 C 0.22500(9) 0.3211(5) 0.16071(10) 0.0569(7) Uani 1 1 d . . . . .
H28 H 0.232430 0.217475 0.147689 0.068 Uiso 1 1 calc R U . . .
C29 C 0.21792(10) 0.2810(6) 0.19620(11) 0.0690(9) Uani 1 1 d . . . . .
H29 H 0.221230 0.150695 0.207332 0.083 Uiso 1 1 calc R U . . .
C30 C 0.20609(11) 0.4318(7) 0.21494(11) 0.0748(10) Uani 1 1 d . . . . .
H30 H 0.201499 0.404000 0.238764 0.090 Uiso 1 1 calc R U . . .
C31 C 0.20104(11) 0.6238(6) 0.19849(11) 0.0742(9) Uani 1 1 d . . . . .
H31 H 0.192344 0.725456 0.210738 0.089 Uiso 1 1 calc R U . . .
C32 C 0.20884(9) 0.6675(5) 0.16363(10) 0.0602(7) Uani 1 1 d . . . . .
H32 H 0.205924 0.798642 0.152965 0.072 Uiso 1 1 calc R U . . .
C33 C 0.20010(7) 0.6926(4) 0.07468(8) 0.0469(6) Uani 1 1 d . . . . .
C34 C 0.16127(8) 0.6300(5) 0.04792(9) 0.0554(7) Uani 1 1 d . . . . .
H34 H 0.152594 0.503004 0.051385 0.067 Uiso 1 1 calc R U . . .
C35 C 0.13560(9) 0.7604(6) 0.01588(10) 0.0673(9) Uani 1 1 d . . . . .
H35 H 0.109474 0.719903 -0.002543 0.081 Uiso 1 1 calc R U . . .
C36 C 0.14802(10) 0.9470(6) 0.01093(12) 0.0733(10) Uani 1 1 d . . . . .
H36 H 0.130390 1.032814 -0.010774 0.088 Uiso 1 1 calc R U . . .
C37 C 0.18638(11) 1.0089(5) 0.03777(13) 0.0754(10) Uani 1 1 d . . . . .
H37 H 0.194758 1.136619 0.034266 0.090 Uiso 1 1 calc R U . . .
C38 C 0.21263(9) 0.8820(5) 0.07004(11) 0.0628(8) Uani 1 1 d . . . . .
H38 H 0.238619 0.924244 0.088516 0.075 Uiso 1 1 calc R U . . .
S3 S 0.54896(2) 0.14956(13) 0.32571(3) 0.0622(2) Uani 1 1 d . . . . .
O3 O 0.50505(7) 0.1853(4) 0.30990(8) 0.0675(6) Uani 1 1 d . . . . .
C39 C 0.56550(13) 0.3419(6) 0.30227(14) 0.0818(11) Uani 1 1 d . . . . .
H39A H 0.592113 0.311503 0.306765 0.123 Uiso 1 1 calc R U . . .
H39B H 0.565641 0.468582 0.315869 0.123 Uiso 1 1 calc R U . . .
H39C H 0.547747 0.350208 0.271439 0.123 Uiso 1 1 calc R U . . .
C40 C 0.55263(14) -0.0515(6) 0.29334(15) 0.0908(12) Uani 1 1 d . . . . .
H40A H 0.580280 -0.073884 0.300800 0.136 Uiso 1 1 calc R U . . .
H40B H 0.538044 -0.016952 0.262885 0.136 Uiso 1 1 calc R U . . .
H40C H 0.541540 -0.172066 0.298884 0.136 Uiso 1 1 calc R U . . .
S4 S 0.32331(3) 0.00462(17) 0.08970(4) 0.0905(3) Uani 1 1 d . . . . .
O4 O 0.34095(8) 0.1181(4) 0.13151(8) 0.0844(8) Uani 1 1 d . . . . .
C41 C 0.34302(19) 0.1249(10) 0.05736(17) 0.134(2) Uani 1 1 d . . . . .
H41A H 0.337165 0.044484 0.031917 0.200 Uiso 1 1 calc R U . . .
H41B H 0.371518 0.139479 0.074315 0.200 Uiso 1 1 calc R U . . .
H41C H 0.330978 0.255603 0.048446 0.200 Uiso 1 1 calc R U . . .
C42 C 0.35150(15) -0.2254(7) 0.1012(2) 0.121(2) Uani 1 1 d . . . . .
H42A H 0.341661 -0.306149 0.075132 0.182 Uiso 1 1 calc R U . . .
H42B H 0.348636 -0.298554 0.123697 0.182 Uiso 1 1 calc R U . . .
H42C H 0.379278 -0.194711 0.110908 0.182 Uiso 1 1 calc R U . . .
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
_geom_angle_publ_flag
C13 N11 C11 122.1(2) . . ?
C13 N11 H11 119.0 . . ?
C11 N11 H11 119.0 . . ?
C12 N12 C14 124.0(2) . . ?
C12 N12 H12 118.0 . . ?
C14 N12 H12 118.0 . . ?
C13 N13 C21 120.7(2) . . ?
C13 N13 C15 123.4(2) . . ?
C21 N13 C15 115.9(2) . . ?
C14 N14 C27 123.8(2) . . ?
C14 N14 C33 118.3(2) . . ?
C27 N14 C33 117.9(2) . . ?
C6 C1 C2 119.2(2) . . ?
C6 C1 C11 117.6(2) . . ?
C2 C1 C11 123.1(2) . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 119.3(2) . . ?
C6 C5 C12 118.0(2) . . ?
C4 C5 C12 122.7(2) . . ?
C1 C6 C5 121.0(2) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
O1 C11 N11 121.5(2) . . ?
O1 C11 C1 121.9(2) . . ?
N11 C11 C1 116.6(2) . . ?
O2 C12 N12 123.5(2) . . ?
O2 C12 C5 122.1(2) . . ?
N12 C12 C5 114.5(2) . . ?
N13 C13 N11 115.4(2) . . ?
N13 C13 S1 123.27(19) . . ?
N11 C13 S1 121.3(2) . . ?
N14 C14 N12 115.6(2) . . ?
N14 C14 S2 123.7(2) . . ?
N12 C14 S2 120.7(2) . . ?
C16 C15 C20 120.3(3) . . ?
C16 C15 N13 120.1(2) . . ?
C20 C15 N13 119.5(2) . . ?
C15 C16 C17 119.3(3) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 119.5(3) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
C22 C21 C26 120.6(3) . . ?
C22 C21 N13 120.6(2) . . ?
C26 C21 N13 118.8(2) . . ?
C21 C22 C23 119.4(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.7(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 119.1(3) . . ?
C21 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C28 C27 C32 119.8(3) . . ?
C28 C27 N14 120.6(3) . . ?
C32 C27 N14 119.6(3) . . ?
C27 C28 C29 119.6(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 119.8(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C27 C32 C31 119.7(3) . . ?
C27 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C38 C33 C34 120.6(3) . . ?
C38 C33 N14 119.1(2) . . ?
C34 C33 N14 120.3(3) . . ?
C33 C34 C35 118.6(3) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C36 C35 C34 121.0(3) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 120.3(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C38 120.0(3) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C37 119.6(3) . . ?
C33 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
O3 S3 C39 106.23(17) . . ?
O3 S3 C40 106.27(18) . . ?
C39 S3 C40 96.4(2) . . ?
S3 C39 H39A 109.5 . . ?
S3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
S3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
S3 C40 H40A 109.5 . . ?
S3 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
S3 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O4 S4 C41 104.4(2) . . ?
O4 S4 C42 105.2(2) . . ?
C41 S4 C42 98.4(3) . . ?
S4 C41 H41A 109.5 . . ?
S4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
S4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
S4 C42 H42A 109.5 . . ?
S4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
S4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
S1 C13 1.661(3) . ?
S2 C14 1.646(3) . ?
O1 C11 1.209(3) . ?
O2 C12 1.217(3) . ?
N11 C13 1.383(3) . ?
N11 C11 1.392(3) . ?
N11 H11 0.8600 . ?
N12 C12 1.381(3) . ?
N12 C14 1.390(3) . ?
N12 H12 0.8600 . ?
N13 C13 1.350(3) . ?
N13 C21 1.441(3) . ?
N13 C15 1.445(3) . ?
N14 C14 1.367(3) . ?
N14 C27 1.435(3) . ?
N14 C33 1.442(3) . ?
C1 C6 1.386(3) . ?
C1 C2 1.391(4) . ?
C1 C11 1.486(3) . ?
C2 C3 1.380(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(3) . ?
C5 C12 1.490(3) . ?
C6 H6 0.9300 . ?
C15 C16 1.379(4) . ?
C15 C20 1.383(4) . ?
C16 C17 1.387(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.368(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.376(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.370(4) . ?
C21 C26 1.381(4) . ?
C22 C23 1.389(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.356(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.381(4) . ?
C27 C32 1.381(4) . ?
C28 C29 1.389(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.369(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.370(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.389(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.376(4) . ?
C33 C34 1.383(4) . ?
C34 C35 1.384(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.360(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.369(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.381(5) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
S3 O3 1.499(2) . ?
S3 C39 1.767(4) . ?
S3 C40 1.782(4) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
S4 O4 1.482(3) . ?
S4 C41 1.783(6) . ?
S4 C42 1.794(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
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
N11 H11 O3 0.86 2.05 2.821(3) 148.5 . yes
N12 H12 O4 0.86 2.05 2.826(3) 149.6 . yes
