#------------------------------------------------------------------------------
#$Date: 2024-12-16 19:33:52 +0200 (Mon, 16 Dec 2024) $
#$Revision: 296876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/95/7059568.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_7059568
loop_
_publ_author_name
'Singh, Ruby'
'Saini, Munna Ram'
'Bhardwaj, Diksha'
'Singh, Aakash'
_publ_section_title
;
 An expedient synthesis of new imino-thiazolidinone grafted
 dispiro-pyrrolidine-oxindole/indeno hybrids via a multicomponent [3+2]
 cycloaddition reaction in a deep eutectic solvent
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7923
_journal_page_last               7931
_journal_paper_doi               10.1039/D0NJ00801J
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C30 H28 N4 O4 S'
_chemical_formula_sum            'C30 H28 N4 O4 S'
_chemical_formula_weight         540.63
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2020-02-13 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                113.018(3)
_cell_angle_beta                 103.338(4)
_cell_angle_gamma                97.930(4)
_cell_formula_units_Z            4
_cell_length_a                   13.2006(11)
_cell_length_b                   14.2388(11)
_cell_length_c                   17.0243(12)
_cell_measurement_reflns_used    8618
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      55.783
_cell_measurement_theta_min      4.541
_cell_volume                     2771.1(4)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23290
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.9688
_exptl_absorpt_correction_T_min  0.9538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1138
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         12528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.219
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1490P)²+0.9361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.2025
_reflns_number_gt                8274
_reflns_number_total             12528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nj00801j2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;

 Adding full bibliography for 7059568.cif.

2024-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C60 H57 N8 O8 S2'
_cod_original_formula_weight         1082.26
_cod_original_formula_moiety         'C30 H28 N4 O4 S, C30 H29 N4 O4 S'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7059568
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
C1 C 0.5777(3) 0.6819(3) 0.2645(2) 0.0738(9) Uani 1 1 d . . .
H1 H 0.5341 0.6600 0.2060 0.089 Uiso 1 1 calc R . .
C2 C 0.5344(4) 0.7122(4) 0.3346(4) 0.1088(16) Uani 1 1 d . . .
H2 H 0.4615 0.7101 0.3232 0.131 Uiso 1 1 calc R . .
C3 C 0.5995(5) 0.7455(3) 0.4215(3) 0.1029(15) Uani 1 1 d . . .
H3 H 0.5704 0.7658 0.4686 0.123 Uiso 1 1 calc R . .
C4 C 0.7062(4) 0.7488(3) 0.4386(3) 0.0921(13) Uani 1 1 d . . .
H4 H 0.7498 0.7715 0.4973 0.111 Uiso 1 1 calc R . .
C5 C 0.7497(3) 0.7188(3) 0.3696(2) 0.0733(9) Uani 1 1 d . . .
H5 H 0.8227 0.7215 0.3816 0.088 Uiso 1 1 calc R . .
C6 C 0.6847(2) 0.68433(19) 0.28151(18) 0.0521(6) Uani 1 1 d . . .
C7 C 0.79606(19) 0.70896(18) 0.20121(15) 0.0393(5) Uani 1 1 d . . .
C8 C 0.8184(2) 0.57013(18) 0.06704(16) 0.0438(5) Uani 1 1 d . . .
C9 C 0.8726(3) 0.4995(3) 0.0800(3) 0.0820(11) Uani 1 1 d . . .
H9 H 0.9273 0.5200 0.1334 0.098 Uiso 1 1 calc R . .
C10 C 0.8456(4) 0.3966(3) 0.0128(3) 0.0975(13) Uani 1 1 d . . .
H10 H 0.8838 0.3490 0.0205 0.117 Uiso 1 1 calc R . .
C11 C 0.7645(3) 0.3662(3) -0.0631(3) 0.0795(10) Uani 1 1 d . . .
H11 H 0.7453 0.2969 -0.1072 0.095 Uiso 1 1 calc R . .
C12 C 0.7098(3) 0.4366(3) -0.0759(2) 0.0756(9) Uani 1 1 d . . .
H12 H 0.6543 0.4151 -0.1291 0.091 Uiso 1 1 calc R . .
C13 C 0.7364(2) 0.5391(2) -0.01053(18) 0.0575(7) Uani 1 1 d . . .
H13 H 0.6988 0.5867 -0.0192 0.069 Uiso 1 1 calc R . .
C14 C 0.9271(2) 0.75462(18) 0.13963(15) 0.0405(5) Uani 1 1 d . . .
C15 C 0.94945(19) 0.86003(17) 0.22278(15) 0.0373(5) Uani 1 1 d . . .
C16 C 0.9770(2) 0.95495(19) 0.19888(17) 0.0457(6) Uani 1 1 d . . .
H16 H 0.9692 0.9246 0.1346 0.055 Uiso 1 1 calc R . .
C17 C 0.9096(2) 1.0341(2) 0.21605(19) 0.0525(6) Uani 1 1 d . . .
C18 C 0.7355(3) 1.0602(3) 0.1863(3) 0.0901(12) Uani 1 1 d . . .
H18A H 0.7449 1.0950 0.2494 0.135 Uiso 1 1 calc R . .
H18B H 0.6622 1.0196 0.1546 0.135 Uiso 1 1 calc R . .
H18C H 0.7522 1.1119 0.1651 0.135 Uiso 1 1 calc R . .
C19 C 1.0965(2) 1.0068(2) 0.2497(2) 0.0553(7) Uani 1 1 d . . .
H19A H 1.1328 1.0253 0.2123 0.066 Uiso 1 1 calc R . .
H19B H 1.1062 1.0702 0.3037 0.066 Uiso 1 1 calc R . .
C20 C 1.2462(2) 0.9697(3) 0.3375(3) 0.0767(9) Uani 1 1 d . . .
H20A H 1.2950 1.0001 0.3148 0.115 Uiso 1 1 calc R . .
H20B H 1.2699 0.9135 0.3477 0.115 Uiso 1 1 calc R . .
H20C H 1.2444 1.0228 0.3930 0.115 Uiso 1 1 calc R . .
C21 C 1.04307(19) 0.94715(18) 0.38984(15) 0.0408(5) Uani 1 1 d . . .
C22 C 1.05678(19) 0.87701(18) 0.29741(16) 0.0392(5) Uani 1 1 d . . .
C23 C 1.07752(19) 0.78196(19) 0.31036(16) 0.0410(5) Uani 1 1 d . . .
C24 C 1.0697(2) 0.7945(2) 0.39381(16) 0.0435(5) Uani 1 1 d . . .
C25 C 1.0855(2) 0.7204(2) 0.42635(19) 0.0562(7) Uani 1 1 d . . .
C26 C 1.1145(3) 0.6334(2) 0.3702(2) 0.0614(7) Uani 1 1 d . . .
H26 H 1.1265 0.5819 0.3894 0.074 Uiso 1 1 calc R . .
C27 C 1.1261(2) 0.6198(2) 0.2887(2) 0.0565(7) Uani 1 1 d . . .
C28 C 1.1073(2) 0.6955(2) 0.25786(18) 0.0505(6) Uani 1 1 d . . .
H28 H 1.1148 0.6877 0.2028 0.061 Uiso 1 1 calc R . .
C29 C 1.1606(4) 0.5242(3) 0.2336(3) 0.0899(12) Uani 1 1 d . . .
H29A H 1.2367 0.5435 0.2436 0.135 Uiso 1 1 calc R . .
H29B H 1.1227 0.4996 0.1710 0.135 Uiso 1 1 calc R . .
H29C H 1.1441 0.4692 0.2514 0.135 Uiso 1 1 calc R . .
C30 C 1.0775(4) 0.7351(3) 0.5169(2) 0.0915(13) Uani 1 1 d . . .
H30A H 1.1242 0.8018 0.5622 0.137 Uiso 1 1 calc R . .
H30B H 1.0987 0.6793 0.5295 0.137 Uiso 1 1 calc R . .
H30C H 1.0046 0.7336 0.5170 0.137 Uiso 1 1 calc R . .
C31 C 0.4993(3) -0.0504(3) -0.2974(3) 0.0706(9) Uani 1 1 d . . .
H31 H 0.5518 -0.0371 -0.2447 0.085 Uiso 1 1 calc R . .
C32 C 0.4485(4) 0.0274(3) -0.3014(4) 0.0963(13) Uani 1 1 d . . .
H32 H 0.4673 0.0925 -0.2515 0.116 Uiso 1 1 calc R . .
C33 C 0.3717(4) 0.0090(5) -0.3777(5) 0.1132(18) Uani 1 1 d . . .
H33 H 0.3379 0.0613 -0.3805 0.136 Uiso 1 1 calc R . .
C34 C 0.3443(3) -0.0874(5) -0.4508(4) 0.1103(17) Uani 1 1 d . . .
H34 H 0.2912 -0.1003 -0.5030 0.132 Uiso 1 1 calc R . .
C35 C 0.3949(3) -0.1665(3) -0.4480(3) 0.0814(10) Uani 1 1 d . . .
H35 H 0.3759 -0.2314 -0.4981 0.098 Uiso 1 1 calc R . .
C36 C 0.4729(2) -0.1475(2) -0.3707(2) 0.0541(7) Uani 1 1 d . . .
C37 C 0.51609(18) -0.26833(18) -0.31823(16) 0.0397(5) Uani 1 1 d . . .
C38 C 0.7412(2) -0.3037(2) -0.33564(18) 0.0511(6) Uani 1 1 d . . .
H38 H 0.7572 -0.2358 -0.2899 0.061 Uiso 1 1 calc R . .
C39 C 0.8130(3) -0.3339(3) -0.3829(2) 0.0635(8) Uani 1 1 d . . .
H39 H 0.8779 -0.2864 -0.3683 0.076 Uiso 1 1 calc R . .
C40 C 0.7881(3) -0.4342(3) -0.4515(2) 0.0675(9) Uani 1 1 d . . .
H40 H 0.8352 -0.4537 -0.4844 0.081 Uiso 1 1 calc R . .
C41 C 0.6941(3) -0.5049(3) -0.4710(2) 0.0663(8) Uani 1 1 d . . .
H41 H 0.6783 -0.5728 -0.5167 0.080 Uiso 1 1 calc R . .
C42 C 0.6220(2) -0.4772(2) -0.42387(18) 0.0549(7) Uani 1 1 d . . .
H42 H 0.5587 -0.5260 -0.4368 0.066 Uiso 1 1 calc R . .
C43 C 0.64594(19) -0.37530(19) -0.35708(15) 0.0409(5) Uani 1 1 d . . .
C44 C 0.54985(18) -0.38213(17) -0.25012(16) 0.0389(5) Uani 1 1 d . . .
C45 C 0.48090(18) -0.32336(16) -0.19661(16) 0.0375(5) Uani 1 1 d . . .
C46 C 0.3973(2) -0.4025(2) -0.18489(19) 0.0484(6) Uani 1 1 d . . .
H46 H 0.4078 -0.4730 -0.2152 0.058 Uiso 1 1 calc R . .
C47 C 0.2825(3) -0.4070(4) -0.2272(4) 0.0984(16) Uani 1 1 d . . .
C49 C 0.4315(2) -0.3718(2) -0.0843(2) 0.0543(7) Uani 1 1 d . . .
H49A H 0.3881 -0.3284 -0.0555 0.065 Uiso 1 1 calc R . .
H49B H 0.4242 -0.4341 -0.0736 0.065 Uiso 1 1 calc R . .
C50 C 0.55560(18) -0.24674(16) -0.09707(16) 0.0367(5) Uani 1 1 d . . .
C51 C 0.5873(3) -0.2561(3) 0.04755(19) 0.0645(8) Uani 1 1 d . . .
H51A H 0.6607 -0.2175 0.0651 0.097 Uiso 1 1 calc R . .
H51B H 0.5841 -0.3059 0.0725 0.097 Uiso 1 1 calc R . .
H51C H 0.5450 -0.2080 0.0694 0.097 Uiso 1 1 calc R . .
C52 C 0.5135(2) -0.14585(18) -0.06154(17) 0.0422(5) Uani 1 1 d . . .
C53 C 0.68054(19) -0.09180(17) -0.06749(16) 0.0401(5) Uani 1 1 d . . .
C54 C 0.66934(18) -0.19790(17) -0.08891(15) 0.0372(5) Uani 1 1 d . . .
C55 C 0.75571(19) -0.24099(19) -0.10047(16) 0.0419(5) Uani 1 1 d . . .
H55 H 0.7503 -0.3116 -0.1132 0.050 Uiso 1 1 calc R . .
C56 C 0.85152(19) -0.1766(2) -0.09268(16) 0.0445(5) Uani 1 1 d . . .
C57 C 0.8567(2) -0.0719(2) -0.07430(16) 0.0461(6) Uani 1 1 d . . .
H57 H 0.9204 -0.0303 -0.0701 0.055 Uiso 1 1 calc R . .
C58 C 0.7716(2) -0.02532(19) -0.06174(16) 0.0440(5) Uani 1 1 d . . .
C59 C 0.7771(2) 0.0876(2) -0.0455(2) 0.0636(8) Uani 1 1 d . . .
H59A H 0.7120 0.0908 -0.0826 0.095 Uiso 1 1 calc R . .
H59B H 0.8374 0.1140 -0.0602 0.095 Uiso 1 1 calc R . .
H59C H 0.7854 0.1299 0.0165 0.095 Uiso 1 1 calc R . .
C60 C 0.9460(2) -0.2223(3) -0.1075(2) 0.0627(8) Uani 1 1 d . . .
H60A H 1.0056 -0.1675 -0.0975 0.094 Uiso 1 1 calc R . .
H60B H 0.9260 -0.2762 -0.1681 0.094 Uiso 1 1 calc R . .
H60C H 0.9663 -0.2523 -0.0665 0.094 Uiso 1 1 calc R . .
N1 N 0.84813(17) 0.67779(15) 0.13596(13) 0.0416(4) Uani 1 1 d . . .
N2 N 0.72746(18) 0.64493(16) 0.20896(15) 0.0499(5) Uani 1 1 d . . .
N3 N 1.13802(17) 0.92799(18) 0.27188(15) 0.0502(5) Uani 1 1 d . . .
N4 N 1.05073(18) 0.89353(16) 0.43958(13) 0.0463(5) Uani 1 1 d . . .
H4N H 1.0448 0.9166 0.4927 0.056 Uiso 1 1 calc R . .
N5 N 0.52822(18) -0.22588(19) -0.36874(15) 0.0536(6) Uani 1 1 d . . .
H5N H 0.5693 -0.2439 -0.4016 0.064 Uiso 1 1 calc R . .
N6 N 0.57030(16) -0.34319(15) -0.30918(13) 0.0401(4) Uani 1 1 d . . .
N7 N 0.54487(17) -0.31235(15) -0.05040(14) 0.0448(5) Uani 1 1 d . . .
N8 N 0.58642(16) -0.06289(15) -0.05115(15) 0.0451(5) Uani 1 1 d . . .
H8N H 0.5772 -0.0004 -0.0365 0.054 Uiso 1 1 calc R . .
O1 O 1.02525(15) 1.03447(13) 0.41060(12) 0.0502(4) Uani 1 1 d . . .
O2 O 0.80671(19) 0.99063(16) 0.17072(16) 0.0723(6) Uani 1 1 d . . .
O3 O 0.9446(2) 1.12700(17) 0.2628(2) 0.0932(8) Uani 1 1 d . . .
O4 O 0.97439(17) 0.74086(15) 0.08475(12) 0.0560(5) Uani 1 1 d . . .
O5 O 0.58363(15) -0.45278(13) -0.24051(13) 0.0516(4) Uani 1 1 d . . .
O6 O 0.2358(3) -0.4687(3) -0.3062(3) 0.1243(12) Uani 1 1 d . . .
O7 O 0.2383(2) -0.3435(3) -0.1794(3) 0.1186(12) Uani 1 1 d . . .
O8 O 0.42844(14) -0.14295(13) -0.04375(14) 0.0547(5) Uani 1 1 d . . .
S1 S 0.83493(5) 0.84758(4) 0.26394(4) 0.04021(16) Uani 1 1 d . . .
S2 S 0.42569(5) -0.24997(5) -0.25517(4) 0.04367(17) Uani 1 1 d . . .
C48 C 0.1218(5) -0.3961(12) -0.2783(11) 0.392(11) Uani 1 1 d . . .
H48A H 0.1272 -0.4614 -0.3217 0.588 Uiso 1 1 calc R . .
H48B H 0.1183 -0.3465 -0.3035 0.588 Uiso 1 1 calc R . .
H48C H 0.0579 -0.4083 -0.2621 0.588 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 0.0033 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
C6 C1 C2 119.9(4) . . ?
C6 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 C3 119.9(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.6(3) . . ?
C1 C6 N2 119.9(3) . . ?
C5 C6 N2 120.3(3) . . ?
N2 C7 N1 123.0(2) . . ?
N2 C7 S1 126.53(18) . . ?
N1 C7 S1 110.40(16) . . ?
C9 C8 C13 120.1(3) . . ?
C9 C8 N1 119.8(2) . . ?
C13 C8 N1 120.1(2) . . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 120.5(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 119.4(3) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
O4 C14 N1 124.1(2) . . ?
O4 C14 C15 123.9(2) . . ?
N1 C14 C15 111.99(18) . . ?
C14 C15 C16 109.99(17) . . ?
C14 C15 C22 110.35(18) . . ?
C16 C15 C22 102.90(18) . . ?
C14 C15 S1 105.13(15) . . ?
C16 C15 S1 118.76(16) . . ?
C22 C15 S1 109.69(14) . . ?
C17 C16 C19 112.0(2) . . ?
C17 C16 C15 117.7(2) . . ?
C19 C16 C15 105.04(19) . . ?
C17 C16 H16 107.2 . . ?
C19 C16 H16 107.2 . . ?
C15 C16 H16 107.2 . . ?
O3 C17 O2 122.6(3) . . ?
O3 C17 C16 124.8(3) . . ?
O2 C17 C16 112.5(2) . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C16 105.0(2) . . ?
N3 C19 H19A 110.7 . . ?
C16 C19 H19A 110.7 . . ?
N3 C19 H19B 110.7 . . ?
C16 C19 H19B 110.7 . . ?
H19A C19 H19B 108.8 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 N4 126.8(2) . . ?
O1 C21 C22 125.0(2) . . ?
N4 C21 C22 108.20(19) . . ?
N3 C22 C23 115.21(19) . . ?
N3 C22 C21 115.1(2) . . ?
C23 C22 C21 101.48(17) . . ?
N3 C22 C15 101.85(17) . . ?
C23 C22 C15 117.34(19) . . ?
C21 C22 C15 106.09(17) . . ?
C28 C23 C24 120.0(2) . . ?
C28 C23 C22 131.1(2) . . ?
C24 C23 C22 108.68(19) . . ?
C25 C24 C23 122.9(2) . . ?
C25 C24 N4 126.9(2) . . ?
C23 C24 N4 110.1(2) . . ?
C24 C25 C26 114.9(2) . . ?
C24 C25 C30 122.5(3) . . ?
C26 C25 C30 122.6(2) . . ?
C27 C26 C25 123.8(2) . . ?
C27 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
C26 C27 C28 119.2(2) . . ?
C26 C27 C29 120.1(3) . . ?
C28 C27 C29 120.6(3) . . ?
C23 C28 C27 119.0(2) . . ?
C23 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 120.9(4) . . ?
C36 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 119.4(4) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C33 C34 C35 121.1(4) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C36 C35 C34 119.4(4) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C31 119.0(3) . . ?
C35 C36 N5 119.7(3) . . ?
C31 C36 N5 121.2(3) . . ?
N5 C37 N6 123.0(2) . . ?
N5 C37 S2 126.19(18) . . ?
N6 C37 S2 110.70(16) . . ?
C43 C38 C39 119.4(3) . . ?
C43 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 119.9(3) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 121.1(3) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C43 C42 C41 118.6(3) . . ?
C43 C42 H42 120.7 . . ?
C41 C42 H42 120.7 . . ?
C38 C43 C42 120.9(2) . . ?
C38 C43 N6 119.3(2) . . ?
C42 C43 N6 119.8(2) . . ?
O5 C44 N6 124.1(2) . . ?
O5 C44 C45 123.8(2) . . ?
N6 C44 C45 112.02(17) . . ?
C44 C45 C46 110.41(18) . . ?
C44 C45 C50 108.87(18) . . ?
C46 C45 C50 104.24(19) . . ?
C44 C45 S2 105.43(15) . . ?
C46 C45 S2 116.36(16) . . ?
C50 C45 S2 111.45(14) . . ?
C47 C46 C49 116.2(3) . . ?
C47 C46 C45 113.2(2) . . ?
C49 C46 C45 105.1(2) . . ?
C47 C46 H46 107.3 . . ?
C49 C46 H46 107.3 . . ?
C45 C46 H46 107.3 . . ?
O6 C47 O7 122.4(4) . . ?
O6 C47 C46 119.8(5) . . ?
O7 C47 C46 117.8(5) . . ?
N7 C49 C46 104.85(19) . . ?
N7 C49 H49A 110.8 . . ?
C46 C49 H49A 110.8 . . ?
N7 C49 H49B 110.8 . . ?
C46 C49 H49B 110.8 . . ?
H49A C49 H49B 108.9 . . ?
N7 C50 C54 116.39(18) . . ?
N7 C50 C52 114.17(18) . . ?
C54 C50 C52 100.48(17) . . ?
N7 C50 C45 102.25(17) . . ?
C54 C50 C45 114.95(18) . . ?
C52 C50 C45 108.90(18) . . ?
N7 C51 H51A 109.5 . . ?
N7 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N7 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O8 C52 N8 125.8(2) . . ?
O8 C52 C50 125.2(2) . . ?
N8 C52 C50 108.92(19) . . ?
C58 C53 C54 124.2(2) . . ?
C58 C53 N8 126.1(2) . . ?
C54 C53 N8 109.7(2) . . ?
C55 C54 C53 119.4(2) . . ?
C55 C54 C50 131.6(2) . . ?
C53 C54 C50 109.00(18) . . ?
C54 C55 C56 119.0(2) . . ?
C54 C55 H55 120.5 . . ?
C56 C55 H55 120.5 . . ?
C57 C56 C55 119.0(2) . . ?
C57 C56 C60 120.9(2) . . ?
C55 C56 C60 120.1(2) . . ?
C56 C57 C58 123.7(2) . . ?
C56 C57 H57 118.1 . . ?
C58 C57 H57 118.1 . . ?
C53 C58 C57 114.6(2) . . ?
C53 C58 C59 122.4(2) . . ?
C57 C58 C59 123.0(2) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C56 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C14 N1 C7 116.74(19) . . ?
C14 N1 C8 121.97(19) . . ?
C7 N1 C8 121.3(2) . . ?
C7 N2 C6 118.2(2) . . ?
C19 N3 C22 106.97(19) . . ?
C19 N3 C20 113.6(2) . . ?
C22 N3 C20 114.9(2) . . ?
C21 N4 C24 111.47(19) . . ?
C21 N4 H4N 124.3 . . ?
C24 N4 H4N 124.3 . . ?
C37 N5 C36 118.9(2) . . ?
C37 N5 H5N 120.5 . . ?
C36 N5 H5N 120.5 . . ?
C44 N6 C37 116.51(18) . . ?
C44 N6 C43 121.97(18) . . ?
C37 N6 C43 121.49(19) . . ?
C50 N7 C51 114.9(2) . . ?
C50 N7 C49 107.47(19) . . ?
C51 N7 C49 113.8(2) . . ?
C52 N8 C53 111.03(18) . . ?
C52 N8 H8N 124.5 . . ?
C53 N8 H8N 124.5 . . ?
C17 O2 C18 116.2(3) . . ?
C47 O7 C48 87.0(6) . . ?
C7 S1 C15 92.32(10) . . ?
C37 S2 C45 92.86(10) . . ?
O7 C48 H48A 109.6 . . ?
O7 C48 H48B 109.4 . . ?
H48A C48 H48B 109.5 . . ?
O7 C48 H48C 109.4 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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
C1 C6 1.368(4) . ?
C1 C2 1.385(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.380(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.361(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(4) . ?
C5 H5 0.9300 . ?
C6 N2 1.423(3) . ?
C7 N2 1.261(3) . ?
C7 N1 1.398(3) . ?
C7 S1 1.766(2) . ?
C8 C9 1.369(4) . ?
C8 C13 1.365(4) . ?
C8 N1 1.448(3) . ?
C9 C10 1.392(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.341(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O4 1.209(3) . ?
C14 N1 1.374(3) . ?
C14 C15 1.538(3) . ?
C15 C16 1.577(3) . ?
C15 C22 1.586(3) . ?
C15 S1 1.822(2) . ?
C16 C17 1.512(4) . ?
C16 C19 1.527(4) . ?
C16 H16 0.9800 . ?
C17 O3 1.198(3) . ?
C17 O2 1.317(4) . ?
C18 O2 1.449(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N3 1.453(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N3 1.466(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O1 1.225(3) . ?
C21 N4 1.341(3) . ?
C21 C22 1.568(3) . ?
C22 N3 1.454(3) . ?
C22 C23 1.504(3) . ?
C23 C28 1.380(3) . ?
C23 C24 1.391(3) . ?
C24 C25 1.388(3) . ?
C24 N4 1.410(3) . ?
C25 C26 1.403(4) . ?
C25 C30 1.504(4) . ?
C26 C27 1.372(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.399(4) . ?
C27 C29 1.519(4) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C36 1.380(5) . ?
C31 C32 1.388(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.355(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.373(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.395(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.373(4) . ?
C35 H35 0.9300 . ?
C36 N5 1.423(3) . ?
C37 N5 1.255(3) . ?
C37 N6 1.400(3) . ?
C37 S2 1.761(2) . ?
C38 C43 1.377(4) . ?
C38 C39 1.386(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.379(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.367(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.384(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.383(3) . ?
C42 H42 0.9300 . ?
C43 N6 1.443(3) . ?
C44 O5 1.207(3) . ?
C44 N6 1.382(3) . ?
C44 C45 1.535(3) . ?
C45 C46 1.569(3) . ?
C45 C50 1.588(3) . ?
C45 S2 1.818(2) . ?
C46 C47 1.501(4) . ?
C46 C49 1.526(4) . ?
C46 H46 0.9800 . ?
C47 O6 1.226(6) . ?
C47 O7 1.268(6) . ?
C49 N7 1.470(3) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 N7 1.456(3) . ?
C50 C54 1.516(3) . ?
C50 C52 1.560(3) . ?
C51 N7 1.462(4) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 O8 1.230(3) . ?
C52 N8 1.341(3) . ?
C53 C58 1.382(3) . ?
C53 C54 1.386(3) . ?
C53 N8 1.415(3) . ?
C54 C55 1.385(3) . ?
C55 C56 1.402(3) . ?
C55 H55 0.9300 . ?
C56 C57 1.386(4) . ?
C56 C60 1.511(3) . ?
C57 C58 1.397(3) . ?
C57 H57 0.9300 . ?
C58 C59 1.509(4) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
N4 H4N 0.8600 . ?
N5 H5N 0.8600 . ?
N8 H8N 0.8600 . ?
O7 C48 1.806(12) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
