#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:42:48 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257662 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/95/7059592.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_7059592
loop_
_publ_author_name
'Shaikh, Ahad'
'Mukherjee, Pallabi'
'Ta, Sabyasachi'
'Bhattacharyya, Arunasis'
'Ghosh, Abhijit'
'Das, Debasis'
_publ_section_title
;
 Oxidative cyclization of thiosemicarbazide: a chemodosimetric approach
 for the highly selective fluorescence detection of cerium(iv)
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9452
_journal_page_last               9455
_journal_paper_doi               10.1039/D0NJ01100B
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C20 H14 N2 S'
_chemical_formula_weight         314.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2020-04-26 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                103.925(2)
_cell_angle_beta                 99.209(2)
_cell_angle_gamma                93.100(2)
_cell_formula_units_Z            6
_cell_length_a                   10.1560(4)
_cell_length_b                   14.3840(5)
_cell_length_c                   17.1787(7)
_cell_measurement_reflns_used    6389
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.03
_cell_measurement_theta_min      2.39
_cell_volume                     2393.13(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37907
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.627
_diffrn_reflns_theta_min         1.241
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Bronze
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       Plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0040(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         12058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0563
_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)+(0.1084P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.2040
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5900
_reflns_number_total             12058
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj01100b2.cif
_cod_data_source_block           HYANT_TC_1_a_a
_cod_depositor_comments
;Adding full bibliography for 7059591--7059592.cif.

 Adding full bibliography for 7059591--7059592.cif.
;
_cod_database_code               7059592
_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.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_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
S001 S 1.03978(7) 0.76407(5) 0.22252(4) 0.0583(2) Uani 1 1 d . . . . .
S002 S 0.50117(9) 0.18936(7) 0.75546(5) 0.0840(3) Uani 1 1 d . . . . .
S003 S 0.48183(8) 0.52571(8) 0.10148(5) 0.0871(3) Uani 1 1 d . . . . .
N004 N 0.3218(2) 0.12937(14) 0.48829(12) 0.0496(5) Uani 1 1 d . . . . .
N005 N 0.9518(2) 0.54969(14) 0.15615(13) 0.0528(5) Uani 1 1 d . . . . .
N006 N 0.3735(2) 0.15173(16) 0.57276(12) 0.0532(5) Uani 1 1 d . . . . .
N007 N 0.5951(2) 0.45753(17) 0.24946(13) 0.0591(6) Uani 1 1 d . . . . .
N008 N 0.6501(2) 0.43694(18) 0.32346(13) 0.0626(6) Uani 1 1 d . . . . .
N1 N 0.9099(2) 0.45031(15) 0.13055(16) 0.0680(7) Uani 1 1 d . . . . .
C00A C 0.8431(2) 0.37933(15) 0.39069(14) 0.0405(5) Uani 1 1 d . . . . .
C00B C 0.9843(2) 0.38777(15) 0.39395(15) 0.0426(5) Uani 1 1 d . . . . .
C00C C 0.1804(2) 0.15876(16) 0.32518(14) 0.0434(5) Uani 1 1 d . . . . .
C00D C 0.1243(2) 0.14534(16) 0.39255(14) 0.0442(6) Uani 1 1 d . . . . .
C00E C 1.0719(2) 0.38536(15) 0.46781(15) 0.0440(6) Uani 1 1 d . . . . .
C00F C 0.8791(2) 0.35313(16) 0.52781(14) 0.0445(6) Uani 1 1 d . . . . .
C00G C 0.7892(2) 0.35851(15) 0.45638(14) 0.0413(5) Uani 1 1 d . . . . .
C00H C 0.9522(3) 0.29927(17) 0.04461(14) 0.0476(6) Uani 1 1 d . . . . .
C00I C -0.0162(2) 0.12676(16) 0.38561(16) 0.0474(6) Uani 1 1 d . . . . .
C00J C 0.8365(3) 0.24169(17) 0.04930(15) 0.0517(6) Uani 1 1 d . . . . .
C00K C 0.9040(2) 0.69748(17) 0.23746(15) 0.0472(6) Uani 1 1 d . . . . .
C00L C 1.0164(2) 0.36908(16) 0.53258(15) 0.0494(6) Uani 1 1 d . . . . .
H00L H 1.0730 0.3688 0.5808 0.059 Uiso 1 1 calc R U . . .
C00M C 0.4781(2) 0.11054(18) 0.58889(15) 0.0507(6) Uani 1 1 d . . . . .
H00M H 0.5137 0.0749 0.5458 0.061 Uiso 1 1 calc R U . . .
C00N C 0.2067(2) 0.15855(17) 0.47415(15) 0.0482(6) Uani 1 1 d . . . . .
H00N H 0.1715 0.1908 0.5188 0.058 Uiso 1 1 calc R U . . .
C00O C 1.0528(3) 0.25659(18) 0.00274(15) 0.0533(6) Uani 1 1 d . . . . .
C00P C 0.0916(3) 0.15245(17) 0.24946(15) 0.0514(6) Uani 1 1 d . . . . .
C00Q C 0.9738(3) 0.40341(17) 0.08184(16) 0.0510(6) Uani 1 1 d . . . . .
H00Q H 1.0424 0.4374 0.0673 0.061 Uiso 1 1 calc R U . . .
C00R C 0.7604(2) 0.39977(18) 0.32049(15) 0.0490(6) Uani 1 1 d . . . . .
H00R H 0.7899 0.3848 0.2708 0.059 Uiso 1 1 calc R U . . .
C00S C 0.5444(2) 0.11631(17) 0.67096(15) 0.0499(6) Uani 1 1 d . . . . .
C00T C 0.6489(2) 0.33996(18) 0.45454(16) 0.0518(6) Uani 1 1 d . . . . .
H00T H 0.5884 0.3420 0.4083 0.062 Uiso 1 1 calc R U . . .
C00U C 0.3200(2) 0.18124(18) 0.32793(15) 0.0517(6) Uani 1 1 d . . . . .
H00U H 0.3796 0.1862 0.3762 0.062 Uiso 1 1 calc R U . . .
C00V C -0.1025(2) 0.12207(17) 0.31008(18) 0.0543(7) Uani 1 1 d . . . . .
C00W C 0.4165(2) 0.52952(19) 0.18710(15) 0.0518(6) Uani 1 1 d . . . . .
C00X C 0.8772(3) 0.59598(18) 0.20190(16) 0.0543(6) Uani 1 1 d . . . . .
H00X H 0.8035 0.5630 0.2124 0.065 Uiso 1 1 calc R U . . .
C00Y C 0.4875(2) 0.49811(19) 0.25435(16) 0.0560(7) Uani 1 1 d . . . . .
H00Y H 0.4536 0.5078 0.3026 0.067 Uiso 1 1 calc R U . . .
C00Z C 0.8240(3) 0.33149(18) 0.59382(16) 0.0578(7) Uani 1 1 d . . . . .
H00Z H 0.8817 0.3286 0.6409 0.069 Uiso 1 1 calc R U . . .
C010 C 1.0462(2) 0.40126(18) 0.32803(17) 0.0542(6) Uani 1 1 d . . . . .
H010 H 0.9929 0.4025 0.2790 0.065 Uiso 1 1 calc R U . . .
C011 C 0.8313(3) 0.7538(2) 0.28817(17) 0.0596(7) Uani 1 1 d . . . . .
H011 H 0.7553 0.7306 0.3040 0.071 Uiso 1 1 calc R U . . .
C012 C 1.2141(2) 0.40081(18) 0.47357(19) 0.0587(7) Uani 1 1 d . . . . .
H012 H 1.2705 0.4017 0.5221 0.070 Uiso 1 1 calc R U . . .
C013 C -0.0468(3) 0.13545(18) 0.24447(18) 0.0599(7) Uani 1 1 d . . . . .
H013 H -0.1033 0.1330 0.1956 0.072 Uiso 1 1 calc R U . . .
C014 C 0.6023(3) 0.31954(19) 0.51866(17) 0.0590(7) Uani 1 1 d . . . . .
H014 H 0.5104 0.3082 0.5159 0.071 Uiso 1 1 calc R U . . .
C015 C 0.6905(3) 0.31510(19) 0.58951(17) 0.0631(7) Uani 1 1 d . . . . .
H015 H 0.6570 0.3010 0.6331 0.076 Uiso 1 1 calc R U . . .
C016 C -0.0790(3) 0.11039(18) 0.45054(19) 0.0623(7) Uani 1 1 d . . . . .
H016 H -0.0261 0.1106 0.5001 0.075 Uiso 1 1 calc R U . . .
C017 C 0.9203(3) 0.1016(2) -0.03142(17) 0.0684(9) Uani 1 1 d . . . . .
H017 H 0.9090 0.0363 -0.0574 0.082 Uiso 1 1 calc R U . . .
C018 C 1.0342(3) 0.1556(2) -0.03652(16) 0.0622(8) Uani 1 1 d . . . . .
C019 C 0.2952(2) 0.56899(19) 0.18244(16) 0.0570(7) Uani 1 1 d . . . . .
H019 H 0.2442 0.5776 0.2236 0.068 Uiso 1 1 calc R U . . .
C01A C 0.3678(3) 0.1955(2) 0.26174(17) 0.0647(7) Uani 1 1 d . . . . .
H01A H 0.4591 0.2107 0.2654 0.078 Uiso 1 1 calc R U . . .
C01B C 0.8223(3) 0.14075(19) 0.01077(17) 0.0616(8) Uani 1 1 d . . . . .
C01C C 0.1463(3) 0.1673(2) 0.18195(16) 0.0644(8) Uani 1 1 d . . . . .
H01C H 0.0891 0.1632 0.1330 0.077 Uiso 1 1 calc R U . . .
C01D C 0.7310(3) 0.2781(2) 0.09025(17) 0.0623(7) Uani 1 1 d . . . . .
H01D H 0.7358 0.3435 0.1151 0.075 Uiso 1 1 calc R U . . .
C01E C 1.2672(3) 0.41417(19) 0.4093(2) 0.0652(8) Uani 1 1 d . . . . .
H01E H 1.3596 0.4245 0.4138 0.078 Uiso 1 1 calc R U . . .
C01F C 0.2577(3) 0.5946(2) 0.10877(18) 0.0649(8) Uani 1 1 d . . . . .
H01F H 0.1787 0.6216 0.0954 0.078 Uiso 1 1 calc R U . . .
C01G C 0.2786(3) 0.1872(2) 0.18688(18) 0.0712(8) Uani 1 1 d . . . . .
H01G H 0.3120 0.1956 0.1414 0.085 Uiso 1 1 calc R U . . .
C01H C 0.8851(3) 0.8507(2) 0.31337(18) 0.0683(8) Uani 1 1 d . . . . .
H01H H 0.8480 0.8988 0.3474 0.082 Uiso 1 1 calc R U . . .
C01I C -0.2445(3) 0.1050(2) 0.3040(2) 0.0730(9) Uani 1 1 d . . . . .
H01I H -0.3008 0.1025 0.2550 0.088 Uiso 1 1 calc R U . . .
C01J C 1.1739(3) 0.3076(2) -0.00209(19) 0.0691(8) Uani 1 1 d . . . . .
H01J H 1.1896 0.3730 0.0232 0.083 Uiso 1 1 calc R U . . .
C01K C 1.1824(3) 0.4124(2) 0.3358(2) 0.0655(8) Uani 1 1 d . . . . .
H01K H 1.2200 0.4191 0.2912 0.079 Uiso 1 1 calc R U . . .
C01L C 0.6439(3) 0.0627(2) 0.69243(19) 0.0701(8) Uani 1 1 d . . . . .
H01L H 0.6824 0.0196 0.6550 0.084 Uiso 1 1 calc R U . . .
C01M C 0.9954(3) 0.8661(2) 0.28306(19) 0.0688(8) Uani 1 1 d . . . . .
H01M H 1.0430 0.9262 0.2938 0.083 Uiso 1 1 calc R U . . .
C01N C 0.7070(4) 0.0829(2) 0.0165(2) 0.0815(10) Uani 1 1 d . . . . .
H01N H 0.6974 0.0174 -0.0085 0.098 Uiso 1 1 calc R U . . .
C01O C -0.2145(3) 0.0945(2) 0.4413(2) 0.0754(9) Uani 1 1 d . . . . .
H01O H -0.2525 0.0848 0.4848 0.090 Uiso 1 1 calc R U . . .
C01P C -0.2974(3) 0.0926(2) 0.3679(3) 0.0828(11) Uani 1 1 d . . . . .
H01P H -0.3899 0.0827 0.3632 0.099 Uiso 1 1 calc R U . . .
C01Q C 1.1355(4) 0.1132(2) -0.07918(19) 0.0810(10) Uani 1 1 d . . . . .
H01Q H 1.1232 0.0479 -0.1054 0.097 Uiso 1 1 calc R U . . .
C01R C 0.6823(3) 0.0794(2) 0.7774(2) 0.0769(9) Uani 1 1 d . . . . .
H01R H 0.7473 0.0476 0.8022 0.092 Uiso 1 1 calc R U . . .
C01S C 0.6240(3) 0.2196(3) 0.0938(2) 0.0821(9) Uani 1 1 d . . . . .
H01S H 0.5573 0.2456 0.1212 0.099 Uiso 1 1 calc R U . . .
C01T C 0.6151(3) 0.1460(3) 0.8185(2) 0.0825(10) Uani 1 1 d . . . . .
H01T H 0.6289 0.1664 0.8750 0.099 Uiso 1 1 calc R U . . .
C01U C 0.3480(3) 0.5758(3) 0.06014(19) 0.0812(10) Uani 1 1 d . . . . .
H01U H 0.3391 0.5886 0.0091 0.097 Uiso 1 1 calc R U . . .
C01V C 1.2462(5) 0.1645(3) -0.0821(2) 0.0950(12) Uani 1 1 d . . . . .
H01V H 1.3102 0.1353 -0.1103 0.114 Uiso 1 1 calc R U . . .
C01W C 1.2669(4) 0.2638(3) -0.0424(2) 0.0864(10) Uani 1 1 d . . . . .
H01W H 1.3453 0.2994 -0.0439 0.104 Uiso 1 1 calc R U . . .
C01X C 0.6124(4) 0.1209(3) 0.0570(3) 0.0949(12) Uani 1 1 d . . . . .
H01X H 0.5390 0.0817 0.0606 0.114 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 0.0033 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'
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
C01M S001 C00K 90.67(14) . . ?
C01T S002 C00S 91.54(16) . . ?
C00W S003 C01U 91.46(14) . . ?
C00N N004 N006 111.6(2) . . ?
C00X N005 N1 112.1(2) . . ?
C00M N006 N004 112.4(2) . . ?
C00Y N007 N008 111.9(2) . . ?
C00R N008 N007 112.6(2) . . ?
C00Q N1 N005 114.4(2) . . ?
C00G C00A C00B 120.2(2) . . ?
C00G C00A C00R 122.7(2) . . ?
C00B C00A C00R 116.9(2) . . ?
C00A C00B C010 123.7(2) . . ?
C00A C00B C00E 119.4(2) . . ?
C010 C00B C00E 116.9(2) . . ?
C00D C00C C00U 124.2(2) . . ?
C00D C00C C00P 118.5(2) . . ?
C00U C00C C00P 117.3(2) . . ?
C00C C00D C00I 120.7(2) . . ?
C00C C00D C00N 122.0(2) . . ?
C00I C00D C00N 117.1(2) . . ?
C00L C00E C012 121.3(2) . . ?
C00L C00E C00B 119.0(2) . . ?
C012 C00E C00B 119.7(2) . . ?
C00L C00F C00G 120.2(2) . . ?
C00L C00F C00Z 121.2(2) . . ?
C00G C00F C00Z 118.5(2) . . ?
C00A C00G C00F 118.8(2) . . ?
C00A C00G C00T 123.5(2) . . ?
C00F C00G C00T 117.7(2) . . ?
C00O C00H C00J 120.3(2) . . ?
C00O C00H C00Q 117.2(2) . . ?
C00J C00H C00Q 122.5(2) . . ?
C00D C00I C016 123.5(2) . . ?
C00D C00I C00V 119.8(2) . . ?
C016 C00I C00V 116.7(2) . . ?
C00H C00J C01D 124.1(2) . . ?
C00H C00J C01B 119.2(3) . . ?
C01D C00J C01B 116.7(3) . . ?
C011 C00K C00X 126.4(2) . . ?
C011 C00K S001 111.28(19) . . ?
C00X C00K S001 122.30(19) . . ?
C00F C00L C00E 122.1(2) . . ?
C00F C00L H00L 119.0 . . ?
C00E C00L H00L 119.0 . . ?
N006 C00M C00S 123.1(2) . . ?
N006 C00M H00M 118.4 . . ?
C00S C00M H00M 118.4 . . ?
N004 C00N C00D 125.2(2) . . ?
N004 C00N H00N 117.4 . . ?
C00D C00N H00N 117.4 . . ?
C00H C00O C01J 124.1(2) . . ?
C00H C00O C018 119.2(3) . . ?
C01J C00O C018 116.7(3) . . ?
C013 C00P C01C 121.2(2) . . ?
C013 C00P C00C 119.8(2) . . ?
C01C C00P C00C 119.0(2) . . ?
N1 C00Q C00H 126.5(2) . . ?
N1 C00Q H00Q 116.8 . . ?
C00H C00Q H00Q 116.8 . . ?
N008 C00R C00A 123.5(2) . . ?
N008 C00R H00R 118.2 . . ?
C00A C00R H00R 118.2 . . ?
C01L C00S C00M 125.7(3) . . ?
C01L C00S S002 110.8(2) . . ?
C00M C00S S002 123.41(19) . . ?
C014 C00T C00G 121.3(2) . . ?
C014 C00T H00T 119.3 . . ?
C00G C00T H00T 119.3 . . ?
C01A C00U C00C 121.6(2) . . ?
C01A C00U H00U 119.2 . . ?
C00C C00U H00U 119.2 . . ?
C013 C00V C00I 119.2(2) . . ?
C013 C00V C01I 121.3(3) . . ?
C00I C00V C01I 119.5(3) . . ?
C019 C00W C00Y 127.7(2) . . ?
C019 C00W S003 110.86(19) . . ?
C00Y C00W S003 121.39(19) . . ?
N005 C00X C00K 121.7(2) . . ?
N005 C00X H00X 119.1 . . ?
C00K C00X H00X 119.1 . . ?
N007 C00Y C00W 121.8(2) . . ?
N007 C00Y H00Y 119.1 . . ?
C00W C00Y H00Y 119.1 . . ?
C015 C00Z C00F 121.7(2) . . ?
C015 C00Z H00Z 119.2 . . ?
C00F C00Z H00Z 119.2 . . ?
C01K C010 C00B 121.1(3) . . ?
C01K C010 H010 119.5 . . ?
C00B C010 H010 119.5 . . ?
C00K C011 C01H 112.3(3) . . ?
C00K C011 H011 123.9 . . ?
C01H C011 H011 123.9 . . ?
C01E C012 C00E 120.8(3) . . ?
C01E C012 H012 119.6 . . ?
C00E C012 H012 119.6 . . ?
C00V C013 C00P 122.1(2) . . ?
C00V C013 H013 119.0 . . ?
C00P C013 H013 119.0 . . ?
C00T C014 C015 121.2(2) . . ?
C00T C014 H014 119.4 . . ?
C015 C014 H014 119.4 . . ?
C00Z C015 C014 119.6(2) . . ?
C00Z C015 H015 120.2 . . ?
C014 C015 H015 120.2 . . ?
C01O C016 C00I 121.3(3) . . ?
C01O C016 H016 119.3 . . ?
C00I C016 H016 119.3 . . ?
C018 C017 C01B 122.8(3) . . ?
C018 C017 H017 118.6 . . ?
C01B C017 H017 118.6 . . ?
C017 C018 C00O 119.3(3) . . ?
C017 C018 C01Q 121.8(3) . . ?
C00O C018 C01Q 118.9(3) . . ?
C00W C019 C01F 112.5(2) . . ?
C00W C019 H019 123.8 . . ?
C01F C019 H019 123.8 . . ?
C00U C01A C01G 120.3(3) . . ?
C00U C01A H01A 119.9 . . ?
C01G C01A H01A 119.9 . . ?
C017 C01B C00J 119.3(3) . . ?
C017 C01B C01N 121.7(3) . . ?
C00J C01B C01N 119.0(3) . . ?
C01G C01C C00P 121.7(3) . . ?
C01G C01C H01C 119.1 . . ?
C00P C01C H01C 119.1 . . ?
C01S C01D C00J 121.6(3) . . ?
C01S C01D H01D 119.2 . . ?
C00J C01D H01D 119.2 . . ?
C012 C01E C01K 119.8(2) . . ?
C012 C01E H01E 120.1 . . ?
C01K C01E H01E 120.1 . . ?
C01U C01F C019 112.3(2) . . ?
C01U C01F H01F 123.8 . . ?
C019 C01F H01F 123.8 . . ?
C01C C01G C01A 120.0(3) . . ?
C01C C01G H01G 120.0 . . ?
C01A C01G H01G 120.0 . . ?
C01M C01H C011 112.6(3) . . ?
C01M C01H H01H 123.7 . . ?
C011 C01H H01H 123.7 . . ?
C01P C01I C00V 120.9(3) . . ?
C01P C01I H01I 119.5 . . ?
C00V C01I H01I 119.5 . . ?
C01W C01J C00O 122.0(3) . . ?
C01W C01J H01J 119.0 . . ?
C00O C01J H01J 119.0 . . ?
C010 C01K C01E 121.6(3) . . ?
C010 C01K H01K 119.2 . . ?
C01E C01K H01K 119.2 . . ?
C00S C01L C01R 112.7(3) . . ?
C00S C01L H01L 123.6 . . ?
C01R C01L H01L 123.6 . . ?
C01H C01M S001 113.1(2) . . ?
C01H C01M H01M 123.4 . . ?
S001 C01M H01M 123.4 . . ?
C01X C01N C01B 121.6(3) . . ?
C01X C01N H01N 119.2 . . ?
C01B C01N H01N 119.2 . . ?
C016 C01O C01P 121.2(3) . . ?
C016 C01O H01O 119.4 . . ?
C01P C01O H01O 119.4 . . ?
C01I C01P C01O 120.3(3) . . ?
C01I C01P H01P 119.8 . . ?
C01O C01P H01P 119.8 . . ?
C01V C01Q C018 121.7(3) . . ?
C01V C01Q H01Q 119.1 . . ?
C018 C01Q H01Q 119.1 . . ?
C01T C01R C01L 112.6(3) . . ?
C01T C01R H01R 123.7 . . ?
C01L C01R H01R 123.7 . . ?
C01D C01S C01X 121.1(4) . . ?
C01D C01S H01S 119.5 . . ?
C01X C01S H01S 119.5 . . ?
C01R C01T S002 112.3(2) . . ?
C01R C01T H01T 123.9 . . ?
S002 C01T H01T 123.9 . . ?
C01F C01U S003 112.8(2) . . ?
C01F C01U H01U 123.6 . . ?
S003 C01U H01U 123.6 . . ?
C01Q C01V C01W 119.9(3) . . ?
C01Q C01V H01V 120.0 . . ?
C01W C01V H01V 120.0 . . ?
C01J C01W C01V 120.7(4) . . ?
C01J C01W H01W 119.7 . . ?
C01V C01W H01W 119.7 . . ?
C01N C01X C01S 120.0(3) . . ?
C01N C01X H01X 120.0 . . ?
C01S C01X H01X 120.0 . . ?
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
S001 C01M 1.711(3) . ?
S001 C00K 1.724(3) . ?
S002 C01T 1.703(3) . ?
S002 C00S 1.710(3) . ?
S003 C00W 1.698(3) . ?
S003 C01U 1.707(3) . ?
N004 C00N 1.270(3) . ?
N004 N006 1.414(3) . ?
N005 C00X 1.276(3) . ?
N005 N1 1.410(3) . ?
N006 C00M 1.268(3) . ?
N007 C00Y 1.272(3) . ?
N007 N008 1.410(3) . ?
N008 C00R 1.270(3) . ?
N1 C00Q 1.235(3) . ?
C00A C00G 1.416(3) . ?
C00A C00B 1.423(3) . ?
C00A C00R 1.456(3) . ?
C00B C010 1.427(3) . ?
C00B C00E 1.437(3) . ?
C00C C00D 1.417(3) . ?
C00C C00U 1.428(3) . ?
C00C C00P 1.440(3) . ?
C00D C00I 1.418(3) . ?
C00D C00N 1.477(3) . ?
C00E C00L 1.386(3) . ?
C00E C012 1.433(3) . ?
C00F C00L 1.387(3) . ?
C00F C00G 1.428(3) . ?
C00F C00Z 1.431(3) . ?
C00G C00T 1.430(3) . ?
C00H C00O 1.424(4) . ?
C00H C00J 1.424(4) . ?
C00H C00Q 1.469(3) . ?
C00I C016 1.430(4) . ?
C00I C00V 1.429(3) . ?
C00J C01D 1.429(4) . ?
C00J C01B 1.432(4) . ?
C00K C011 1.376(3) . ?
C00K C00X 1.433(3) . ?
C00L H00L 0.9300 . ?
C00M C00S 1.443(3) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O C01J 1.422(4) . ?
C00O C018 1.435(4) . ?
C00P C013 1.399(4) . ?
C00P C01C 1.419(4) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00S C01L 1.362(4) . ?
C00T C014 1.353(4) . ?
C00T H00T 0.9300 . ?
C00U C01A 1.360(4) . ?
C00U H00U 0.9300 . ?
C00V C013 1.387(4) . ?
C00V C01I 1.433(4) . ?
C00W C019 1.382(3) . ?
C00W C00Y 1.442(3) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z C015 1.351(4) . ?
C00Z H00Z 0.9300 . ?
C010 C01K 1.366(4) . ?
C010 H010 0.9300 . ?
C011 C01H 1.406(4) . ?
C011 H011 0.9300 . ?
C012 C01E 1.352(4) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 C015 1.408(4) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C016 C01O 1.360(4) . ?
C016 H016 0.9300 . ?
C017 C018 1.385(4) . ?
C017 C01B 1.389(4) . ?
C017 H017 0.9300 . ?
C018 C01Q 1.436(4) . ?
C019 C01F 1.403(4) . ?
C019 H019 0.9300 . ?
C01A C01G 1.425(4) . ?
C01A H01A 0.9300 . ?
C01B C01N 1.430(4) . ?
C01C C01G 1.344(4) . ?
C01C H01C 0.9300 . ?
C01D C01S 1.356(4) . ?
C01D H01D 0.9300 . ?
C01E C01K 1.404(4) . ?
C01E H01E 0.9300 . ?
C01F C01U 1.333(4) . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01H C01M 1.338(4) . ?
C01H H01H 0.9300 . ?
C01I C01P 1.341(5) . ?
C01I H01I 0.9300 . ?
C01J C01W 1.354(4) . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9300 . ?
C01L C01R 1.407(4) . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01N C01X 1.339(5) . ?
C01N H01N 0.9300 . ?
C01O C01P 1.394(5) . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01Q C01V 1.326(5) . ?
C01Q H01Q 0.9300 . ?
C01R C01T 1.334(4) . ?
C01R H01R 0.9300 . ?
C01S C01X 1.398(5) . ?
C01S H01S 0.9300 . ?
C01T H01T 0.9300 . ?
C01U H01U 0.9300 . ?
C01V C01W 1.415(5) . ?
C01V H01V 0.9300 . ?
C01W H01W 0.9300 . ?
C01X H01X 0.9300 . ?
