#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:12:28 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/23/7232359.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_7232359
loop_
_publ_author_name
'Zhang, Xiao'
'Zhuang, Xinrui'
'Zhang, Nanxi'
'Ge, Chunyu'
'Luo, Xuan'
'Li, Jinxue'
'Wu, Jie'
'Yang, Qingfeng'
'Liu, Rui'
_publ_section_title
;
 A luminescent sensor based on a Zn(ii) coordination polymer for selective
 and sensitive detection of NACs and Fe3+ ions
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1948
_journal_paper_doi               10.1039/C9CE00068B
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         '0.5(C28 H16 N10 O8 Zn2)'
_chemical_formula_sum            'C14 H8 N5 O4 Zn'
_chemical_formula_weight         375.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-01-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2017-05-13 deposited with the CCDC.    2019-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.424(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4279(13)
_cell_length_b                   11.6213(13)
_cell_length_c                   11.4696(18)
_cell_measurement_reflns_used    3415
_cell_measurement_temperature    287(18)
_cell_measurement_theta_max      28.5090
_cell_measurement_theta_min      3.7230
_cell_volume                     1445.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (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_environment      air
_diffrn_ambient_temperature      287(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9737
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     60.00  90.00   1.00   50.00    --   18.81-178.00-150.00   30
  2  ω    -52.00  43.00   1.00   50.00    --   18.81 -77.00 -90.00   95
  3  ω    -66.00 -40.00   1.00   50.00    --  -19.74 -57.00-150.00   26
  4  ω     64.00  93.00   1.00   15.00    --   18.81  19.00 -30.00   29
  5  ω     -9.00  88.00   1.00   15.00    --   18.81  37.00  60.00   97
  6  ω     38.00  84.00   1.00   15.00    --   18.81 178.00 -90.00   46
  7  ω    -12.00  54.00   1.00   15.00    --   18.81 -99.00  30.00   66
  8  ω     41.00  75.00   1.00   15.00    --   18.81 178.00 -30.00   34
  9  ω     -2.00  34.00   1.00   15.00    --   18.81  19.00 -30.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0104291000
_diffrn_orient_matrix_UB_12      0.0208910000
_diffrn_orient_matrix_UB_13      -0.0606095000
_diffrn_orient_matrix_UB_21      -0.0330407000
_diffrn_orient_matrix_UB_22      0.0474451000
_diffrn_orient_matrix_UB_23      0.0128219000
_diffrn_orient_matrix_UB_31      0.0553709000
_diffrn_orient_matrix_UB_32      0.0322485000
_diffrn_orient_matrix_UB_33      0.0204291000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5660
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         3.043
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.731
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_refine_diff_density_max         2.058
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1393
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0693
_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)+(0.0867P)²+19.7516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1311
_reflns_number_total             1393
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00068b2.cif
_cod_data_source_block           25
_cod_depositor_comments          'Adding full bibliography for 7232359.cif.'
_cod_database_code               7232359
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Zn C H O N'
_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.
;
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{N1, O3}
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(N1) = Uanis(O3)
4. Others
 Fixed Sof: N1(0.5) O3(0.5) N2(0.5) C1(0.25) C3(0.25) C5(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C10(H10), C11(H11)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.461
_oxdiff_exptl_absorpt_empirical_full_min 0.669
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
Zn1 Zn 0.00152(7) 0.0000 0.83044(8) 0.0235(4) Uani 1 2 d S T P A .
O1 O -0.0596(5) -0.0927(6) 0.6540(6) 0.0676(16) Uani 1 1 d . U . . .
O2 O -0.1304(11) 0.0000 0.4823(11) 0.102(3) Uani 1 2 d S TU P . .
N1 N 0.0292(5) 0.1439(4) 0.9361(6) 0.0567(16) Uani 0.5 1 d . . . A 1
O3 O 0.0292(5) 0.1439(4) 0.9361(6) 0.0567(16) Uani 0.5 1 d . . . A 2
N2 N 0.0324(8) 0.2463(7) 0.9180(8) 0.0237(19) Uani 0.5 1 d . . . . .
N3 N 0.1888(6) 0.0000 0.8324(6) 0.0290(15) Uani 1 2 d S T P A .
N4 N 0.8060(6) 0.0000 0.8214(6) 0.0280(15) Uani 1 2 d S T P . .
N5 N -0.0839(9) 0.0000 0.5990(9) 0.059(2) Uani 1 2 d S TU P A .
C1 C 0.0000 0.1975(15) 1.0000 0.036(4) Uani 0.5 2 d S T P A .
C2 C 0.0000 0.3184(7) 1.0000 0.0275(17) Uani 1 2 d S T P A .
C3 C 0.0000 0.4362(12) 1.0000 0.023(3) Uani 0.5 2 d S T P . .
C4 C 0.0958(7) 0.5000 0.9759(8) 0.0285(17) Uani 1 2 d S T P A .
C5 C 0.0946(10) 0.6151(9) 0.9740(11) 0.027(2) Uani 0.5 1 d . . . . .
C6 C 0.2501(6) 0.0968(6) 0.8328(8) 0.053(2) Uani 1 1 d . . . . .
H6 H 0.2095 0.1662 0.8327 0.064 Uiso 1 1 calc R . . A .
C7 C 0.3711(6) 0.1003(6) 0.8333(8) 0.052(2) Uani 1 1 d . . . . .
H7 H 0.4098 0.1708 0.8341 0.062 Uiso 1 1 calc R . . . .
C8 C 0.4341(7) 0.0000 0.8326(8) 0.0290(18) Uani 1 2 d S T P . .
C9 C 0.5635(7) 0.0000 0.8300(7) 0.0279(17) Uani 1 2 d S T P . .
C10 C 0.6262(5) 0.1011(5) 0.8271(6) 0.0369(15) Uani 1 1 d . . . . .
H10 H 0.5880 0.1716 0.8279 0.044 Uiso 1 1 calc R . . . .
C11 C 0.7453(5) 0.0974(5) 0.8229(6) 0.0364(15) Uani 1 1 d . . . . .
H11 H 0.7854 0.1667 0.8211 0.044 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'
Zn Zn 0.2839 1.4301 '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 Zn1 O1 58.6(4) 6 .
O1 Zn1 N4 86.2(2) . 1_455
O1 Zn1 N4 86.2(2) 6 1_455
O1 Zn1 N5 29.31(18) 6 .
O1 Zn1 N5 29.31(18) . .
N1 Zn1 O1 153.6(3) . .
N1 Zn1 O1 95.1(3) 6 .
N1 Zn1 O1 153.6(3) 6 6
N1 Zn1 O1 95.1(3) . 6
N1 Zn1 N1 110.9(4) . 6
N1 Zn1 N3 91.6(2) 6 .
N1 Zn1 N3 91.6(2) . .
N1 Zn1 N4 89.56(19) 6 1_455
N1 Zn1 N4 89.56(19) . 1_455
N1 Zn1 N5 124.29(19) 6 .
N1 Zn1 N5 124.29(19) . .
O3 Zn1 O1 153.6(3) 6 6
O3 Zn1 O1 95.1(3) . 6
O3 Zn1 O1 95.1(3) 6 .
O3 Zn1 O1 153.6(3) . .
O3 Zn1 O3 110.9(4) . 6
O3 Zn1 N3 91.6(2) 6 .
O3 Zn1 N3 91.6(2) . .
O3 Zn1 N4 89.56(19) . 1_455
O3 Zn1 N4 89.56(19) 6 1_455
O3 Zn1 N5 124.29(19) . .
O3 Zn1 N5 124.29(19) 6 .
N3 Zn1 O1 92.0(2) . .
N3 Zn1 O1 92.0(2) . 6
N3 Zn1 N4 178.0(2) . 1_455
N3 Zn1 N5 93.7(3) . .
N4 Zn1 N5 84.3(3) 1_455 .
N5 O1 Zn1 89.8(6) . .
N1 N1 Zn1 117.4(2) 2_557 .
N2 N1 Zn1 135.6(7) . .
N2 N1 N1 100.3(5) . 2_557
C1 N1 Zn1 148.0(8) . .
C1 N1 N1 34.8(8) . 2_557
C1 N1 N2 65.6(9) . .
O3 O3 Zn1 117.4(2) 2_557 .
C1 O3 Zn1 148.0(8) . .
C1 O3 O3 34.8(8) . 2_557
N1 N2 C1 52.6(8) . .
N1 N2 C2 116.5(8) . .
N1 N2 C5 148.3(9) . 6_565
C1 N2 C2 63.9(9) . .
C1 N2 C5 108.4(10) . 6_565
C2 N2 C5 51.6(5) . 6_565
C6 N3 Zn1 121.8(3) . .
C6 N3 Zn1 121.8(3) 6 .
C6 N3 C6 116.3(7) 6 .
C11 N4 Zn1 121.6(3) 6 1_655
C11 N4 Zn1 121.6(3) . 1_655
C11 N4 C11 116.6(7) . 6
O1 N5 Zn1 60.8(5) . .
O1 N5 Zn1 60.8(5) 6 .
O1 N5 O1 121.5(10) 6 .
O1 N5 O2 119.2(5) 6 .
O1 N5 O2 119.2(5) . .
O2 N5 Zn1 178.2(8) . .
N1 C1 N1 110.4(17) 2_557 .
N1 C1 N2 61.8(5) . .
N1 C1 N2 171.9(15) . 2_557
N1 C1 N2 61.8(5) 2_557 2_557
N1 C1 N2 171.9(15) 2_557 .
N1 C1 C2 124.8(8) 2_557 .
N1 C1 C2 124.8(8) . .
O3 C1 O3 110.4(17) 2_557 .
O3 C1 N2 171.9(15) 2_557 .
O3 C1 N2 61.8(5) . .
O3 C1 N2 171.9(15) . 2_557
O3 C1 N2 61.8(5) 2_557 2_557
O3 C1 C2 124.8(8) 2_557 .
O3 C1 C2 124.8(8) . .
N2 C1 N2 126.1(16) 2_557 .
N2 C1 C2 63.0(8) 2_557 .
N2 C1 C2 63.0(8) . .
N2 C2 N2 106.2(9) 2_557 .
N2 C2 C1 53.1(5) . .
N2 C2 C1 53.1(4) 2_557 .
N2 C2 C5 147.3(6) . 5_567
N2 C2 C5 78.8(6) 2_557 5_567
N2 C2 C5 78.8(6) . 6_565
N2 C2 C5 147.3(6) 2_557 6_565
C1 C2 C5 122.6(5) . 5_567
C1 C2 C5 122.6(5) . 6_565
C3 C2 N2 126.9(5) . .
C3 C2 N2 126.9(4) . 2_557
C3 C2 C1 180.0 . .
C3 C2 C5 57.4(5) . 5_567
C3 C2 C5 57.4(5) . 6_565
C5 C2 C5 114.8(10) 6_565 5_567
C2 C3 C3 180.0 . 5_567
C2 C3 C4 121.5(5) . .
C2 C3 C4 121.5(5) . 5_567
C2 C3 C4 121.5(5) . 6_565
C4 C3 C3 58.5(5) 5_567 5_567
C4 C3 C3 58.5(5) 6_565 5_567
C4 C3 C3 58.5(5) . 5_567
C4 C3 C4 117.0(10) 5_567 .
C4 C3 C4 0.0(6) . 6_565
C4 C3 C4 117.0(10) 5_567 6_565
C5 C3 C2 63.8(7) 6_565 .
C5 C3 C2 63.8(7) 5_567 .
C5 C3 C3 116.2(7) 5_567 5_567
C5 C3 C3 116.2(7) 6_565 5_567
C5 C3 C4 174.6(11) 5_567 6_565
C5 C3 C4 57.7(5) 6_565 6_565
C5 C3 C4 57.7(5) 5_567 5_567
C5 C3 C4 174.6(11) 5_567 .
C5 C3 C4 174.6(11) 6_565 5_567
C5 C3 C4 57.7(5) 6_565 .
C5 C3 C5 127.6(14) 5_567 6_565
C3 C4 C3 63.0(10) . 5_567
C4 C4 C3 0(10) 6_565 5_567
C4 C4 C3 0(10) 6_565 .
C4 C4 C5 0(10) 6_565 6_565
C4 C4 C5 0(10) 6_565 .
C5 C4 C3 58.4(7) . 5_567
C5 C4 C3 121.4(9) . .
C5 C4 C3 58.4(7) 6_565 .
C5 C4 C3 121.4(9) 6_565 5_567
C5 C4 C5 178.2(13) . 6_565
C2 C5 N2 49.6(5) 5_567 6_565
C2 C5 N2 49.6(5) 6_565 6_565
C2 C5 C2 0.000(2) 6_565 5_567
C3 C5 N2 102.7(8) 5_567 6_565
C3 C5 C2 58.8(7) 5_567 6_565
C3 C5 C2 58.8(7) 5_567 5_567
C4 C5 N2 154.6(10) 6_565 6_565
C4 C5 N2 154.6(10) . 6_565
C4 C5 C2 122.7(9) 6_565 5_567
C4 C5 C2 122.7(9) . 5_567
C4 C5 C2 122.7(9) . 6_565
C4 C5 C2 122.7(9) 6_565 6_565
C4 C5 C3 63.8(8) 6_565 5_567
C4 C5 C3 63.8(8) . 5_567
C4 C5 C4 0.0(7) 6_565 .
N3 C6 H6 118.3 . .
N3 C6 C7 123.5(6) . .
C7 C6 H6 118.3 . .
C6 C7 H7 119.9 . .
C8 C7 C6 120.2(6) . .
C8 C7 H7 119.9 . .
C7 C8 C7 116.3(7) . 6
C7 C8 C9 121.8(4) . .
C7 C8 C9 121.8(4) 6 .
C10 C9 C8 121.8(3) . .
C10 C9 C8 121.8(3) 6 .
C10 C9 C10 116.4(7) . 6
C9 C10 H10 120.0 . .
C11 C10 C9 120.0(6) . .
C11 C10 H10 120.0 . .
N4 C11 C10 123.5(6) . .
N4 C11 H11 118.2 . .
C10 C11 H11 118.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.202(6) 6
Zn1 O1 2.202(6) .
Zn1 N1 2.031(5) .
Zn1 N1 2.031(5) 6
Zn1 O3 2.031(5) .
Zn1 O3 2.031(5) 6
Zn1 N3 2.133(6) .
Zn1 N4 2.204(6) 1_455
Zn1 N5 2.522(10) .
O1 N5 1.234(8) .
O2 N5 1.275(14) .
N1 N1 1.793(14) 2_557
N1 N2 1.210(10) .
N1 C1 1.091(11) .
O3 O3 1.793(14) 2_557
O3 C1 1.091(11) .
N2 C1 1.250(12) .
N2 C2 1.394(10) .
N2 C5 1.796(14) 6_565
N3 C6 1.325(7) .
N3 C6 1.325(7) 6
N4 Zn1 2.204(6) 1_655
N4 C11 1.330(7) .
N4 C11 1.330(7) 6
N5 O1 1.234(8) 6
C1 N1 1.091(11) 2_557
C1 O3 1.091(11) 2_557
C1 N2 1.250(12) 2_557
C1 C2 1.404(19) .
C2 N2 1.394(10) 2_557
C2 C3 1.369(16) .
C2 C5 1.436(12) 6_565
C2 C5 1.436(12) 5_567
C3 C3 1.48(3) 5_567
C3 C4 1.420(10) 5_567
C3 C4 1.420(10) 6_565
C3 C4 1.420(10) .
C3 C5 1.348(13) 6_565
C3 C5 1.348(13) 5_567
C4 C3 1.420(10) 5_567
C4 C4 0.000(16) 6_565
C4 C5 1.338(11) 6_565
C4 C5 1.337(11) .
C5 N2 1.796(14) 6_565
C5 C2 1.436(12) 5_567
C5 C2 1.436(12) 6_565
C5 C3 1.348(13) 5_567
C5 C4 1.337(11) 6_565
C6 H6 0.9300 .
C6 C7 1.381(8) .
C7 H7 0.9300 .
C7 C8 1.372(8) .
C8 C7 1.372(8) 6
C8 C9 1.488(11) .
C9 C10 1.382(7) .
C9 C10 1.382(7) 6
C10 H10 0.9300 .
C10 C11 1.378(8) .
C11 H11 0.9300 .
