#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:53:29 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257451 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/97/7239711.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_7239711
loop_
_publ_author_name
'Baig, Fayaz'
'Rangan, Krishnan'
'Eappen, Shibu M.'
'Mandal, Sanjay K.'
'Sarkar, Madhushree'
_publ_section_title
;
 Template effect of innocent and coordinating anions on the formation of
 interpenetrated 2D and 3D networks: methyl orange and iodine sorption
 studies
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              751
_journal_page_last               766
_journal_paper_doi               10.1039/C9CE00998A
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C34 H32 Cd N8 O6 S2, 0.4(C7 H5 N)'
_chemical_formula_sum            'C36.8 H34 Cd N8.4 O6 S2'
_chemical_formula_weight         866.45
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-11 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                94.950(3)
_cell_angle_beta                 91.893(3)
_cell_angle_gamma                100.060(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8814(3)
_cell_length_b                   14.1900(4)
_cell_length_c                   15.7164(5)
_cell_measurement_reflns_used    5123
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      28.9320
_cell_measurement_theta_min      5.0900
_cell_volume                     2159.13(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28332
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         4.893
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.8778
_exptl_absorpt_correction_T_min  0.8302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       block
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.918
_refine_diff_density_min         -2.423
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         7539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0551
_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)+(0.0512P)²+11.6093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1399
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6862
_reflns_number_total             7608
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00998a2.cif
_cod_data_source_block           cp_2_bn
_cod_depositor_comments
;Adding full bibliography for 7239708--7239712.cif.

 Adding full bibliography for 7239708--7239712.cif.
;
_cod_original_cell_volume        2159.13(11)
_cod_database_code               7239711
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.881
_shelx_estimated_absorpt_t_min   0.800
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C22(H22), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Cd1 Cd 0.47634(3) 0.71519(2) 0.31755(2) 0.02509(12) Uani 1 1 d .
S1 S 0.76633(11) 0.59672(8) 0.34992(8) 0.0287(3) Uani 1 1 d .
S2 S 1.21546(15) 0.87458(10) 0.32709(15) 0.0659(6) Uani 1 1 d .
O1 O 0.6527(3) 0.6295(2) 0.3056(2) 0.0350(8) Uani 1 1 d .
O2 O 1.3012(3) 0.8041(2) 0.3292(3) 0.0379(8) Uani 1 1 d .
O3 O 0.7228(4) 0.5435(2) 0.4206(3) 0.0437(9) Uani 1 1 d .
O4 O 0.8459(4) 0.5495(3) 0.2901(3) 0.0427(9) Uani 1 1 d .
O5 O 1.1614(5) 0.8702(5) 0.2309(4) 0.0810(17) Uani 1 1 d .
O6 O 1.2596(7) 0.9645(3) 0.3548(6) 0.137(4) Uani 1 1 d .
N1 N -0.3727(4) -0.1453(2) 0.2927(3) 0.0255(8) Uani 1 1 d .
N2 N 0.3110(4) 0.5793(3) 0.3282(3) 0.0278(9) Uani 1 1 d .
N3 N 0.5003(4) 0.7322(3) 0.4655(3) 0.0287(9) Uani 1 1 d .
N4 N 0.4396(4) 0.6798(3) 1.1696(3) 0.0293(9) Uani 1 1 d .
N5 N 0.0009(4) 0.2625(3) 0.2839(3) 0.0319(9) Uani 1 1 d .
N6 N -0.1019(4) 0.1824(3) 0.2905(3) 0.0307(9) Uani 1 1 d .
N7 N 0.5064(5) 0.6757(3) 0.8593(3) 0.0382(10) Uani 1 1 d .
N8 N 0.4970(5) 0.6734(3) 0.7715(3) 0.0381(10) Uani 1 1 d .
C1 C -0.2568(5) -0.1531(3) 0.2534(3) 0.0275(10) Uani 1 1 d .
H1 H -0.2415 -0.2142 0.2348 0.033 Uiso 1 1 calc R
C2 C 0.2046(4) 0.5826(3) 0.3775(3) 0.0269(10) Uani 1 1 d .
H2 H 0.2005 0.6402 0.4096 0.032 Uiso 1 1 calc R
C3 C -0.1138(5) 0.3372(3) 0.4033(3) 0.0287(10) Uani 1 1 d .
H3A H -0.1614 0.3893 0.3947 0.043 Uiso 1 1 calc GR
H3B H -0.0699 0.3466 0.4595 0.043 Uiso 1 1 calc GR
H3C H -0.1784 0.2777 0.3974 0.043 Uiso 1 1 calc GR
C4 C -0.3936(5) -0.0565(3) 0.3179(3) 0.0288(10) Uani 1 1 d .
H4 H -0.4749 -0.0498 0.3440 0.035 Uiso 1 1 calc R
C5 C -0.0076(4) 0.3337(3) 0.3382(3) 0.0261(10) Uani 1 1 d .
C6 C -0.3003(4) 0.0253(3) 0.3069(3) 0.0265(10) Uani 1 1 d .
H6 H -0.3180 0.0855 0.3264 0.032 Uiso 1 1 calc R
C7 C 0.1031(4) 0.4191(3) 0.3348(3) 0.0261(10) Uani 1 1 d .
C8 C -0.1584(5) -0.0748(3) 0.2388(3) 0.0278(10) Uani 1 1 d .
H8 H -0.0793 -0.0834 0.2110 0.033 Uiso 1 1 calc R
C9 C 0.1001(4) 0.5055(3) 0.3837(3) 0.0265(10) Uani 1 1 d .
H9 H 0.0287 0.5110 0.4198 0.032 Uiso 1 1 calc R
C10 C 0.5491(5) 0.8281(3) 0.5996(3) 0.0314(11) Uani 1 1 d .
H10 H 0.5745 0.8889 0.6286 0.038 Uiso 1 1 calc R
C11 C -0.0745(4) 0.1036(3) 0.2555(3) 0.0243(9) Uani 1 1 d .
C12 C 0.3282(5) 0.7013(4) 1.1310(4) 0.0393(12) Uani 1 1 d .
H12 H 0.2621 0.7224 1.1649 0.047 Uiso 1 1 calc R
C13 C 0.5260(4) 0.7471(3) 0.6445(3) 0.0287(10) Uani 1 1 d .
C14 C 0.5340(5) 0.8177(3) 0.5118(3) 0.0319(11) Uani 1 1 d .
H14 H 0.5480 0.8729 0.4830 0.038 Uiso 1 1 calc R
C15 C 0.8452(5) 0.7487(3) 0.4728(3) 0.0305(10) Uani 1 1 d .
H15 H 0.7706 0.7212 0.5024 0.037 Uiso 1 1 calc R
C16 C -0.1796(4) 0.0169(3) 0.2664(3) 0.0220(9) Uani 1 1 d .
C17 C 0.4921(5) 0.6577(3) 0.5966(3) 0.0300(10) Uani 1 1 d .
H17 H 0.4768 0.6015 0.6239 0.036 Uiso 1 1 calc R
C18 C 0.2153(5) 0.4153(3) 0.2844(4) 0.0372(12) Uani 1 1 d .
H18 H 0.2226 0.3585 0.2521 0.045 Uiso 1 1 calc R
C19 C 0.3155(5) 0.4955(3) 0.2823(4) 0.0360(12) Uani 1 1 d .
H19 H 0.3894 0.4917 0.2478 0.043 Uiso 1 1 calc R
C20 C 0.4046(5) 0.6656(3) 0.9911(3) 0.0331(11) Uani 1 1 d .
C21 C 0.8757(4) 0.7039(3) 0.3950(3) 0.0267(10) Uani 1 1 d .
C22 C 0.4815(4) 0.6535(3) 0.5088(3) 0.0287(10) Uani 1 1 d .
H22 H 0.4604 0.5934 0.4778 0.034 Uiso 1 1 calc R
C23 C 0.3920(5) 0.6653(4) 0.8971(3) 0.0358(11) Uani 1 1 d .
C24 C 0.9886(5) 0.7431(3) 0.3515(4) 0.0342(11) Uani 1 1 d .
H24 H 1.0093 0.7124 0.3001 0.041 Uiso 1 1 calc R
C25 C 0.5324(5) 0.7534(4) 0.7389(4) 0.0341(11) Uani 1 1 d .
C26 C 0.5195(5) 0.6404(4) 1.0314(3) 0.0365(12) Uani 1 1 d .
H26 H 0.5867 0.6186 0.9988 0.044 Uiso 1 1 calc R
C27 C 0.5332(5) 0.6479(4) 1.1189(4) 0.0352(11) Uani 1 1 d .
H27 H 0.6100 0.6302 1.1445 0.042 Uiso 1 1 calc R
C28 C 1.0402(5) 0.8742(4) 0.4618(4) 0.0461(15) Uani 1 1 d .
H28 H 1.0955 0.9316 0.4838 0.055 Uiso 1 1 calc R
C29 C 0.9269(5) 0.8341(4) 0.5056(4) 0.0388(12) Uani 1 1 d .
H29 H 0.9064 0.8649 0.5570 0.047 Uiso 1 1 calc R
C30 C 0.3059(6) 0.6940(4) 1.0434(4) 0.0419(13) Uani 1 1 d .
H30 H 0.2251 0.7079 1.0195 0.050 Uiso 1 1 calc R
C31 C 1.0698(5) 0.8278(3) 0.3849(4) 0.0436(14) Uani 1 1 d .
C32 C 0.5709(6) 0.8484(4) 0.7921(4) 0.0431(13) Uani 1 1 d .
H32A H 0.4895 0.8748 0.8031 0.065 Uiso 1 1 calc GR
H32B H 0.6329 0.8919 0.7618 0.065 Uiso 1 1 calc GR
H32C H 0.6148 0.8389 0.8453 0.065 Uiso 1 1 calc GR
C33 C 0.2542(6) 0.6590(5) 0.8515(4) 0.0491(14) Uani 1 1 d .
H33A H 0.2401 0.7224 0.8413 0.074 Uiso 1 1 calc GR
H33B H 0.1831 0.6301 0.8862 0.074 Uiso 1 1 calc GR
H33C H 0.2513 0.6206 0.7980 0.074 Uiso 1 1 calc GR
C34 C 0.0526(7) 0.0914(4) 0.2106(6) 0.075(3) Uani 1 1 d .
H34A H 0.1053 0.1534 0.2031 0.113 Uiso 1 1 calc GR
H34B H 0.0278 0.0563 0.1557 0.113 Uiso 1 1 calc GR
H34C H 0.1064 0.0566 0.2440 0.113 Uiso 1 1 calc GR
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'
Cd Cd -0.8075 1.2024 '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
O1 Cd1 O2 178.96(12) . 1_455
O1 Cd1 N1 89.96(12) . 1_665
O1 Cd1 N2 93.51(12) . .
O1 Cd1 N3 92.43(13) . .
O1 Cd1 N4 86.05(14) . 1_554
O2 Cd1 N1 89.00(12) 1_455 1_665
O2 Cd1 N2 87.53(12) 1_455 .
O2 Cd1 N3 87.69(14) 1_455 .
O2 Cd1 N4 93.94(14) 1_455 1_554
N1 Cd1 N4 88.74(13) 1_665 1_554
N2 Cd1 N1 173.25(14) . 1_665
N2 Cd1 N4 85.74(14) . 1_554
N3 Cd1 N1 97.68(13) . 1_665
N3 Cd1 N2 87.96(14) . .
N3 Cd1 N4 173.41(13) . 1_554
O1 S1 C21 104.97(19) . .
O3 S1 O1 112.8(2) . .
O3 S1 O4 114.7(2) . .
O3 S1 C21 105.9(2) . .
O4 S1 O1 110.9(2) . .
O4 S1 C21 106.7(2) . .
O2 S2 O5 105.9(3) . .
O2 S2 C31 104.2(2) . .
O5 S2 C31 106.0(3) . .
O6 S2 O2 122.0(4) . .
O6 S2 O5 108.3(5) . .
O6 S2 C31 109.4(3) . .
S1 O1 Cd1 146.4(2) . .
S2 O2 Cd1 166.7(2) . 1_655
C1 N1 Cd1 119.0(3) . 1_445
C1 N1 C4 117.4(4) . .
C4 N1 Cd1 123.5(3) . 1_445
C2 N2 Cd1 121.0(3) . .
C2 N2 C19 117.4(4) . .
C19 N2 Cd1 121.6(3) . .
C14 N3 Cd1 123.3(3) . .
C14 N3 C22 117.1(4) . .
C22 N3 Cd1 119.6(3) . .
C12 N4 Cd1 119.2(3) . 1_556
C12 N4 C27 117.2(4) . .
C27 N4 Cd1 123.2(3) . 1_556
C5 N5 N6 113.4(4) . .
C11 N6 N5 114.2(4) . .
C23 N7 N8 116.3(5) . .
C25 N8 N7 117.1(5) . .
N1 C1 C8 123.3(4) . .
N2 C2 C9 123.7(4) . .
N1 C4 C6 123.1(4) . .
N5 C5 C3 126.4(4) . .
N5 C5 C7 114.7(4) . .
C7 C5 C3 118.9(4) . .
C4 C6 C16 119.3(4) . .
C9 C7 C5 121.4(4) . .
C18 C7 C5 121.4(4) . .
C18 C7 C9 117.3(4) . .
C1 C8 C16 119.0(4) . .
C2 C9 C7 119.0(4) . .
C14 C10 C13 119.5(4) . .
N6 C11 C16 114.6(4) . .
N6 C11 C34 126.3(4) . .
C34 C11 C16 119.0(4) . .
N4 C12 C30 123.5(5) . .
C10 C13 C17 117.2(5) . .
C10 C13 C25 122.3(4) . .
C17 C13 C25 120.4(4) . .
N3 C14 C10 123.5(4) . .
C29 C15 C21 119.5(5) . .
C6 C16 C11 120.8(4) . .
C8 C16 C6 117.9(4) . .
C8 C16 C11 121.3(4) . .
C22 C17 C13 119.6(4) . .
C19 C18 C7 120.0(4) . .
N2 C19 C18 122.7(4) . .
C26 C20 C23 121.2(5) . .
C30 C20 C23 121.8(5) . .
C30 C20 C26 117.1(5) . .
C15 C21 S1 119.7(3) . .
C24 C21 S1 119.6(4) . .
C24 C21 C15 120.7(4) . .
N3 C22 C17 123.0(4) . .
N7 C23 C20 115.3(5) . .
N7 C23 C33 123.6(5) . .
C20 C23 C33 121.0(5) . .
C31 C24 C21 119.5(5) . .
N8 C25 C13 115.4(5) . .
N8 C25 C32 122.9(5) . .
C13 C25 C32 121.6(4) . .
C27 C26 C20 119.9(5) . .
N4 C27 C26 122.7(5) . .
C31 C28 C29 119.5(5) . .
C15 C29 C28 120.1(5) . .
C12 C30 C20 119.6(5) . .
C24 C31 S2 117.7(5) . .
C24 C31 C28 120.8(5) . .
C28 C31 S2 121.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.297(3) .
Cd1 O2 2.316(3) 1_455
Cd1 N1 2.331(3) 1_665
Cd1 N2 2.321(4) .
Cd1 N3 2.317(4) .
Cd1 N4 2.339(4) 1_554
S1 O1 1.466(3) .
S1 O3 1.433(4) .
S1 O4 1.440(4) .
S1 C21 1.781(5) .
S2 O2 1.421(4) .
S2 O5 1.579(6) .
S2 O6 1.305(6) .
S2 C31 1.787(5) .
O2 Cd1 2.316(3) 1_655
N1 Cd1 2.331(3) 1_445
N1 C1 1.336(6) .
N1 C4 1.341(6) .
N2 C2 1.332(6) .
N2 C19 1.344(6) .
N3 C14 1.342(6) .
N3 C22 1.346(6) .
N4 Cd1 2.339(4) 1_556
N4 C12 1.333(7) .
N4 C27 1.351(6) .
N5 N6 1.398(5) .
N5 C5 1.281(6) .
N6 C11 1.279(6) .
N7 N8 1.377(6) .
N7 C23 1.286(7) .
N8 C25 1.284(7) .
C1 C8 1.383(6) .
C2 C9 1.380(6) .
C3 C5 1.493(6) .
C4 C6 1.378(6) .
C5 C7 1.490(6) .
C6 C16 1.389(6) .
C7 C9 1.394(6) .
C7 C18 1.390(7) .
C8 C16 1.389(6) .
C10 C13 1.390(7) .
C10 C14 1.374(7) .
C11 C16 1.491(6) .
C11 C34 1.489(7) .
C12 C30 1.379(8) .
C13 C17 1.400(7) .
C13 C25 1.477(7) .
C15 C21 1.395(7) .
C15 C29 1.382(7) .
C17 C22 1.376(7) .
C18 C19 1.376(7) .
C20 C23 1.478(7) .
C20 C26 1.396(7) .
C20 C30 1.386(7) .
C21 C24 1.387(7) .
C23 C33 1.503(8) .
C24 C31 1.374(7) .
C25 C32 1.505(7) .
C26 C27 1.372(8) .
C28 C29 1.396(8) .
C28 C31 1.391(9) .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.012 -0.004 0.000 521 39 benzonitrile
