##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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#            Copyright International Union of Crystallography                #
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data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2001-06-04
_journal_date_accepted     2001-06-14
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2001
_journal_volume     57
_journal_issue      7
_journal_page_first     m313
_journal_page_last     m314
_journal_paper_category     EM
_publ_contact_author_name     'Dr A. J. Blake'
_publ_contact_author_address
;
  School of Chemistry
  The University of Nottingham
  University Park
  Nottingham NG7 2RD
  England
;
_publ_contact_author_email     a.j.blake@nottingham.ac.uk
_publ_contact_author_fax     '0115 951 3563'
_publ_contact_author_phone     '0115 951 3488'
_publ_section_title
;
Acetyl(2,2'-bipyridine)chloro(1,1'-dichloroferrocen-2-yl)methylplatinum(IV)
;
loop_
    _publ_author_name
    _publ_author_address
    'Blake, Alexander J.'
; School of Chemistry
  The University of Nottingham
  University Park
  Nottingham  NG7 2RD
  England
;
    'Osborne, Anthony G.'
; School of Chemistry
  University of Exeter
  Exeter EX4 4QD
  England
;
    'Hollands, R. E.'
; School of Chemistry
  University of Exeter
  Exeter EX4 4QD
  England
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common     ?
_chemical_formula_moiety     'C23 H21 Cl3 Fe N2 O Pt'
_chemical_formula_sum     'C23 H21 Cl3 Fe N2 O Pt'
_chemical_formula_iupac
                          '[Pt (C H3) (C2 H3 O) (C10 H7 Cl2 Fe) Cl (C10 H8 N2)]'
_chemical_formula_weight     698.71
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/a'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    'x+1/2, -y+1/2, z'
    '-x, -y, -z'
    '-x-1/2, y-1/2, -z'
_cell_length_a     10.0991(11)
_cell_length_b     14.1486(15)
_cell_length_c     16.205(3)
_cell_angle_alpha     90.00
_cell_angle_beta     100.850(10)
_cell_angle_gamma     90.00
_cell_volume     2274.1(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     80
_cell_measurement_theta_min     15
_cell_measurement_theta_max     16
_cell_measurement_temperature     298(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     orange
_exptl_crystal_size_max      .33
_exptl_crystal_size_mid      .33
_exptl_crystal_size_min      .10
_exptl_crystal_density_diffrn     2.041
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1344
_exptl_absorpt_coefficient_mu     7.154
_exptl_absorpt_correction_type     'psi-scan'
_exptl_absorpt_process_details     'North et al., 1968'
_exptl_absorpt_correction_T_min      .034
_exptl_absorpt_correction_T_max      .124
_exptl_special_details
;
Unit-cell refinement was based on theta values measured at +-ω.
;
_diffrn_ambient_temperature     298(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Stoe Stadi-4 four-circle'
_diffrn_measurement_method     ω/2θ
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     7096
_diffrn_reflns_av_R_equivalents      .016
_diffrn_reflns_av_sigmaI/netI      .074
_diffrn_reflns_theta_min     1.93
_diffrn_reflns_theta_max     26.00
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max      .994
_diffrn_measured_fraction_theta_full      .994
_diffrn_reflns_limit_h_min     -14
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     19
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     22
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     60
_diffrn_standards_decay_%     5.0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     4453
_reflns_number_gt     3164
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .0936
_refine_ls_R_factor_gt      .0544
_refine_ls_wR_factor_ref      .135
_refine_ls_goodness_of_fit_ref     1.035
_refine_ls_restrained_S_all     1.018
_refine_ls_number_reflns     4453
_refine_ls_number_parameters     282
_refine_ls_number_restraints     175
_refine_ls_hydrogen_treatment     'see text'
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
        'calc w = 1/[σ²(Fo²)+(0.075P)²+3.92P] where P = (Fo²+2Fc²)/3'
_refine_ls_shift/su_max      .002
_refine_ls_shift/su_mean      .000
_refine_diff_density_max     1.52
_refine_diff_density_min     -1.54
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N'  .0061  .0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cl' 'Cl'  .1484  .1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Fe' 'Fe'  .3463  .8444
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Pt' 'Pt' -1.7033 8.3905
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'DIF4 (Stoe & Cie, 1987)'
_computing_cell_refinement     DIF4
_computing_data_reduction     'REDU4 (Stoe & Cie, 1987)'
_computing_structure_solution     'SHELXS86 (Sheldrick, 1990)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'PLATON (Spek, 2001)'
_computing_publication_material     'SHELXL97 and PLATON'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Pt  .18726(4)  .04385(3)  .29401(3)  .03735(14) Uani d U 1 . . Pt
    C1A  .1835(12)  .1795(8)  .2550(8)  .053(2) Uani d U 1 . . C
    O1A  .2650(11)  .2339(6)  .2924(6)  .073(2) Uani d U 1 . . O
    C2A  .0775(14)  .2117(12)  .1824(11)  .088(4) Uani d U 1 . . C
    H2A1  .0895  .2778  .1724  .132 Uiso calc R 1 . . H
    H2A2  -.0103  .2015  .1954  .132 Uiso calc R 1 . . H
    H2A3  .0858  .1764  .1330  .132 Uiso calc R 1 . . H
    Cl3  .2014(3)  -.1192(2)  .35458(18)  .0515(6) Uani d U 1 . . Cl
    C1M  -.0213(10)  .0302(10)  .2658(9)  .067(3) Uani d U 1 . . C
    H1M1  -.0496  .0192  .2067  .100 Uiso calc R 1 . . H
    H1M2  -.0623  .0872  .2812  .100 Uiso calc R 1 . . H
    H1M3  -.0484  -.0220  .2966  .100 Uiso calc R 1 . . H
    N1  .1892(10)  .0925(6)  .4193(6)  .0536(18) Uani d DU 1 . . N
    C11  .0818(14)  .0999(7)  .4548(9)  .068(3) Uani d DU 1 . . C
    H11  -.0022  .0840  .4236  .082 Uiso calc R 1 . . H
    C12  .0905(19)  .1303(8)  .5366(10)  .091(4) Uani d DU 1 . . C
    H12  .0137  .1350  .5604  .109 Uiso calc R 1 . . H
    C13  .220(2)  .1545(8)  .5838(9)  .094(5) Uani d DU 1 . . C
    H13  .2306  .1752  .6391  .113 Uiso calc R 1 . . H
    C14  .3258(18)  .1459(8)  .5445(9)  .086(4) Uani d DU 1 . . C
    H14  .4112  .1618  .5737  .104 Uiso calc R 1 . . H
    C15  .3128(13)  .1145(6)  .4627(7)  .052(2) Uani d DU 1 . . C
    N2  .3975(8)  .0639(5)  .3421(6)  .0409(16) Uani d DU 1 . . N
    C16  .4273(11)  .0988(6)  .4202(7)  .045(2) Uani d DU 1 . . C
    C17  .5595(12)  .1216(7)  .4561(9)  .067(3) Uani d DU 1 . . C
    H17  .5788  .1459  .5104  .080 Uiso calc R 1 . . H
    C18  .6600(12)  .1089(7)  .4130(9)  .066(3) Uani d DU 1 . . C
    H18  .7484  .1239  .4373  .079 Uiso calc R 1 . . H
    C19  .6298(11)  .0732(7)  .3320(8)  .056(3) Uani d DU 1 . . C
    H19  .6968  .0645  .3005  .067 Uiso calc R 1 . . H
    C20  .4974(10)  .0512(7)  .2998(7)  .049(2) Uani d DU 1 . . C
    H20  .4766  .0261  .2458  .059 Uiso calc R 1 . . H
    Fe  .29052(14)  -.10960(11)  .12200(10)  .0397(3) Uani d U 1 . . Fe
    C1  .2352(8)  .0272(7)  .1071(6)  .0381(14) Uani d DU 1 . . C
    C2  .1858(8)  -.0074(7)  .1770(6)  .0355(13) Uani d DU 1 . . C
    C3  .1010(8)  -.0836(7)  .1407(7)  .0439(16) Uani d DU 1 . . C
    H3  .0519  -.1221  .1704  .053 Uiso calc R 1 . . H
    C4  .1015(10)  -.0925(8)  .0555(7)  .0541(19) Uani d DU 1 . . C
    H4  .0538  -.1373  .0198  .065 Uiso calc R 1 . . H
    C5  .1849(10)  -.0235(8)  .0326(7)  .0513(17) Uani d DU 1 . . C
    H5  .2039  -.0128  -.0206  .062 Uiso calc R 1 . . H
    Cl1  .3400(3)  .1265(2)  .1071(2)  .0570(7) Uani d U 1 . . Cl
    C6  .4905(11)  -.1338(9)  .1382(8)  .060(2) Uani d DU 1 . . C
    C7  .4435(10)  -.1675(8)  .2080(8)  .0542(18) Uani d DU 1 . . C
    H7  .4712  -.1486  .2636  .065 Uiso calc R 1 . . H
    C8  .3451(12)  -.2361(8)  .1773(9)  .062(2) Uani d DU 1 . . C
    H8  .2958  -.2711  .2096  .074 Uiso calc R 1 . . H
    C9  .3342(13)  -.2429(9)  .0903(9)  .069(2) Uani d DU 1 . . C
    H9  .2762  -.2830  .0550  .082 Uiso calc R 1 . . H
    C10  .4254(12)  -.1788(9)  .0647(9)  .069(2) Uani d DU 1 . . C
    H10  .4395  -.1686  .0103  .083 Uiso calc R 1 . . H
    Cl2  .6232(4)  -.0523(3)  .1395(3)  .0909(13) Uani d U 1 . . Cl
_geom_special_details
;
 Least-squares planes (x,y,z in crystal coordinates) and deviations from them
 (* indicates atom used to define plane)
  7.5832 (0.0384) x - 8.8877 (0.0634) y + 0.9554 (0.0873) z = 1.6433 (0.0096)
 *    0.0008 (0.0017)  C1
 *   -0.0001 (0.0009)  C2
 *   -0.0006 (0.0017)  C3
 *    0.0011 (0.0025)  C4
 *   -0.0011 (0.0024)  C5
      1.6504 (0.0049)  Fe
     -0.0868 (0.0172)  Cl1
 Rms deviation of fitted atoms =   0.0008
  7.0187 (0.0470) x - 10.0131 (0.0645) y - 0.0976 (0.0975) z = 4.7692 (0.0123)
 Angle to previous plane (with approximate esd) =  7.11 ( 0.86 )
 *   -0.0007 (0.0018)  C6
 *    0.0002 (0.0009)  C7
 *    0.0004 (0.0018)  C8
 *   -0.0008 (0.0026)  C9
 *    0.0009 (0.0026)  C10
     -1.6447 (0.0054)  Fe
      0.1150 (0.0198)  Cl2
 Rms deviation of fitted atoms =   0.0007
  0.7155 (0.0614) x - 13.3589 (0.0261) y + 4.9041 (0.0856) z = 0.9557 (0.0438)
 Angle to previous plane (with approximate esd) = 40.68 ( 0.52 )
 *    0.0008 (0.0017)  N1
 *   -0.0006 (0.0010)  C11
 *   -0.0004 (0.0022)  C12
 *    0.0012 (0.0037)  C13
 *   -0.0010 (0.0027)  C14
      0.0078 (0.0072)  C15
 Rms deviation of fitted atoms =   0.0009
  0.7555 (0.0458) x - 13.1386 (0.0283) y + 5.5558 (0.0828) z = 1.3600 (0.0364)
 Angle to previous plane (with approximate esd) =  2.56 ( 0.51 )
 *    0.0013 (0.0016)  N2
 *   -0.0007 (0.0010)  C16
 *   -0.0011 (0.0021)  C17
 *    0.0023 (0.0035)  C18
 *   -0.0018 (0.0025)  C19
      0.0092 (0.0068)  C20
 Rms deviation of fitted atoms =   0.0015
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Pt C1A . 2.018(12) ?
    Pt C1M . 2.079(11) ?
    Pt C2 . 2.027(10) ?
    Pt N1 . 2.140(10) ?
    Pt N2 . 2.138(8) ?
    Pt Cl3 . 2.501(3) ?
    C1A O1A . 1.204(15) ?
    C1A C2A . 1.505(18) ?
    C2A H2A1 .  .9600 ?
    C2A H2A2 .  .9600 ?
    C2A H2A3 .  .9600 ?
    C1M H1M1 .  .9600 ?
    C1M H1M2 .  .9600 ?
    C1M H1M3 .  .9600 ?
    N1 C11 . 1.324(14) ?
    N1 C15 . 1.349(15) ?
    C11 C12 . 1.38(2) ?
    C11 H11 .  .9300 ?
    C12 C13 . 1.42(2) ?
    C12 H12 .  .9300 ?
    C13 C14 . 1.35(2) ?
    C13 H13 .  .9300 ?
    C14 C15 . 1.380(17) ?
    C14 H14 .  .9300 ?
    C15 C16 . 1.470(16) ?
    N2 C20 . 1.335(13) ?
    N2 C16 . 1.339(14) ?
    C16 C17 . 1.390(15) ?
    C17 C18 . 1.347(19) ?
    C17 H17 .  .9300 ?
    C18 C19 . 1.386(19) ?
    C18 H18 .  .9300 ?
    C19 C20 . 1.376(15) ?
    C19 H19 .  .9300 ?
    C20 H20 .  .9300 ?
    Fe C1 . 2.017(9) ?
    Fe C2 . 2.088(9) ?
    Fe C3 . 2.028(9) ?
    Fe C4 . 2.022(9) ?
    Fe C5 . 2.035(10) ?
    Fe C6 . 2.016(10) ?
    Fe C7 . 2.047(10) ?
    Fe C8 . 2.032(11) ?
    Fe C9 . 2.025(11) ?
    Fe C10 . 2.038(10) ?
    C1 C2 . 1.409(13) ?
    C1 C5 . 1.414(15) ?
    C1 Cl1 . 1.758(10) ?
    C2 C3 . 1.432(14) ?
    C3 C4 . 1.387(16) ?
    C3 H3 .  .9300 ?
    C4 C5 . 1.385(16) ?
    C4 H4 .  .9300 ?
    C5 H5 .  .9300 ?
    C6 C7 . 1.391(17) ?
    C6 C10 . 1.401(19) ?
    C6 Cl2 . 1.766(14) ?
    C7 C8 . 1.412(17) ?
    C7 H7 .  .9300 ?
    C8 C9 . 1.397(19) ?
    C8 H8 .  .9300 ?
    C9 C10 . 1.409(19) ?
    C9 H9 .  .9300 ?
    C10 H10 .  .9300 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C1A Pt C2 . . 92.9(4) ?
    C1A Pt C1M . . 93.5(5) ?
    C2 Pt C1M . . 86.1(4) ?
    C1A Pt N2 . . 87.0(4) ?
    C2 Pt N2 . . 102.7(3) ?
    C1M Pt N2 . . 171.1(4) ?
    C1A Pt N1 . . 89.3(4) ?
    C2 Pt N1 . . 177.8(3) ?
    C1M Pt N1 . . 93.8(5) ?
    N2 Pt N1 . . 77.3(4) ?
    C1A Pt Cl3 . . 175.1(4) ?
    C2 Pt Cl3 . . 91.6(3) ?
    C1M Pt Cl3 . . 88.9(4) ?
    N2 Pt Cl3 . . 90.0(2) ?
    N1 Pt Cl3 . . 86.2(2) ?
    O1A C1A C2A . . 121.1(13) ?
    O1A C1A Pt . . 118.7(10) ?
    C2A C1A Pt . . 120.1(11) ?
    C1A C2A H2A1 . . 109.5 ?
    C1A C2A H2A2 . . 109.5 ?
    H2A1 C2A H2A2 . . 109.5 ?
    C1A C2A H2A3 . . 109.5 ?
    H2A1 C2A H2A3 . . 109.5 ?
    H2A2 C2A H2A3 . . 109.5 ?
    Pt C1M H1M1 . . 109.5 ?
    Pt C1M H1M2 . . 109.5 ?
    H1M1 C1M H1M2 . . 109.5 ?
    Pt C1M H1M3 . . 109.5 ?
    H1M1 C1M H1M3 . . 109.5 ?
    H1M2 C1M H1M3 . . 109.5 ?
    C11 N1 C15 . . 120.5(12) ?
    C11 N1 Pt . . 125.2(10) ?
    C15 N1 Pt . . 114.3(7) ?
    N1 C11 C12 . . 122.2(15) ?
    N1 C11 H11 . . 118.9 ?
    C12 C11 H11 . . 118.9 ?
    C11 C12 C13 . . 118.4(13) ?
    C11 C12 H12 . . 120.8 ?
    C13 C12 H12 . . 120.8 ?
    C14 C13 C12 . . 117.0(14) ?
    C14 C13 H13 . . 121.5 ?
    C12 C13 H13 . . 121.5 ?
    C13 C14 C15 . . 122.7(16) ?
    C13 C14 H14 . . 118.6 ?
    C15 C14 H14 . . 118.6 ?
    N1 C15 C14 . . 119.1(12) ?
    N1 C15 C16 . . 116.9(10) ?
    C14 C15 C16 . . 123.9(12) ?
    C20 N2 C16 . . 118.6(9) ?
    C20 N2 Pt . . 126.2(7) ?
    C16 N2 Pt . . 115.1(7) ?
    N2 C16 C17 . . 120.6(11) ?
    N2 C16 C15 . . 116.2(10) ?
    C17 C16 C15 . . 123.2(12) ?
    C18 C17 C16 . . 120.7(13) ?
    C18 C17 H17 . . 119.7 ?
    C16 C17 H17 . . 119.7 ?
    C17 C18 C19 . . 119.1(11) ?
    C17 C18 H18 . . 120.4 ?
    C19 C18 H18 . . 120.4 ?
    C20 C19 C18 . . 117.8(12) ?
    C20 C19 H19 . . 121.1 ?
    C18 C19 H19 . . 121.1 ?
    N2 C20 C19 . . 123.3(11) ?
    N2 C20 H20 . . 118.4 ?
    C19 C20 H20 . . 118.4 ?
    C2 C1 C5 . . 112.7(9) ?
    C2 C1 Cl1 . . 125.6(8) ?
    C5 C1 Cl1 . . 121.7(8) ?
    C1 C2 C3 . . 101.9(9) ?
    C1 C2 Pt . . 133.3(7) ?
    C3 C2 Pt . . 123.5(7) ?
    C4 C3 C2 . . 111.3(9) ?
    C4 C3 H3 . . 124.4 ?
    C2 C3 H3 . . 124.4 ?
    C5 C4 C3 . . 108.6(10) ?
    C5 C4 H4 . . 125.7 ?
    C3 C4 H4 . . 125.7 ?
    C4 C5 C1 . . 105.5(10) ?
    C4 C5 H5 . . 127.3 ?
    C1 C5 H5 . . 127.3 ?
    C7 C6 C10 . . 111.0(12) ?
    C7 C6 Cl2 . . 126.1(11) ?
    C10 C6 Cl2 . . 122.7(10) ?
    C6 C7 C8 . . 105.9(12) ?
    C6 C7 H7 . . 127.1 ?
    C8 C7 H7 . . 127.1 ?
    C9 C8 C7 . . 108.7(13) ?
    C9 C8 H8 . . 125.7 ?
    C7 C8 H8 . . 125.7 ?
    C8 C9 C10 . . 108.7(13) ?
    C8 C9 H9 . . 125.6 ?
    C10 C9 H9 . . 125.6 ?
    C6 C10 C9 . . 105.7(12) ?
    C6 C10 H10 . . 127.1 ?
    C9 C10 H10 . . 127.1 ?
