#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:22:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179787 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/83/7008332.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_7008332
loop_
_publ_author_name
'Köhn, Randolf D'
'Pan, Zhida'
'Haufe, Matthias'
'Kociok-Köhn, Gabriele'
_publ_section_title
;
 Bis(triazacyclohexane) sandwich complexes of (Cu(I))(2), Cu(II) and
 Zn(II): complexes with cuprophilic attraction between two cationic
 copper(I) leading to unusual reactivity with dioxygen.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2793
_journal_page_last               2797
_journal_paper_doi               10.1039/b501705j
_journal_year                    2005
_chemical_formula_moiety         'C48 H54 N6 Zn+, (B F4)2-, (C H Cl3)2'
_chemical_formula_sum            'C50 H56 B2 Cl6 F8 N6 Zn'
_chemical_formula_weight         1192.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.125(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1176(17)
_cell_length_b                   23.255(3)
_cell_length_c                   11.7106(18)
_cell_measurement_reflns_used    1630
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.48
_cell_measurement_theta_min      2.24
_cell_volume                     2693.9(7)
_computing_cell_refinement       'IPDS (STOE, 1996, Darmdtadt)'
_computing_data_collection       'IPDS (STOE, 1996, Darmstadt)'
_computing_data_reduction        'IPDS (Software 2.65, 1996)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.699
_diffrn_measured_fraction_theta_max 0.699
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       'φ-oscillation, 111 2.9 degree images'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0959
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3132
_diffrn_reflns_theta_full        24.48
_diffrn_reflns_theta_max         24.48
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  1.279
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         3132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0768P)²+0.0767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1472
_reflns_number_gt                3131
_reflns_number_total             3132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b501705j.txt
_cod_data_source_block           mathe4
_cod_database_code               7008332
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.5000 0.5000 0.5000 0.0477(3) Uani 1 2 d S . .
C1 C 0.6027(4) 0.59067(16) 0.4055(3) 0.0518(11) Uani 1 1 d . . .
H1A H 0.6846 0.6100 0.3904 0.080 Uiso 1 1 calc R . .
H1B H 0.5231 0.6151 0.3746 0.080 Uiso 1 1 calc R . .
N1 N 0.6152(3) 0.58042(13) 0.5304(3) 0.0467(8) Uani 1 1 d . . .
C11 C 0.6136(5) 0.63500(16) 0.5997(4) 0.0581(11) Uani 1 1 d . . .
H11A H 0.6227 0.6249 0.6831 0.080 Uiso 1 1 calc R . .
H11B H 0.6929 0.6587 0.5927 0.080 Uiso 1 1 calc R . .
C12 C 0.4877(4) 0.67027(16) 0.5612(3) 0.0472(10) Uani 1 1 d . . .
C13 C 0.4800(4) 0.71181(17) 0.4745(4) 0.0529(11) Uani 1 1 d . . .
H13 H 0.5556 0.7176 0.4395 0.080 Uiso 1 1 calc R . .
C14 C 0.3655(5) 0.74497(17) 0.4377(4) 0.0584(12) Uani 1 1 d . . .
H14 H 0.3613 0.7721 0.3764 0.080 Uiso 1 1 calc R . .
C15 C 0.2574(5) 0.73799(17) 0.4914(4) 0.0619(12) Uani 1 1 d . . .
H15 H 0.1785 0.7607 0.4675 0.080 Uiso 1 1 calc R . .
C16 C 0.2636(5) 0.69804(18) 0.5797(4) 0.0653(13) Uani 1 1 d . . .
H16 H 0.1890 0.6936 0.6165 0.080 Uiso 1 1 calc R . .
C17 C 0.3775(5) 0.66460(17) 0.6147(4) 0.0560(11) Uani 1 1 d . . .
H17 H 0.3810 0.6374 0.6758 0.080 Uiso 1 1 calc R . .
C2 C 0.7427(4) 0.54942(16) 0.5752(3) 0.0492(10) Uani 1 1 d . . .
H2A H 0.8202 0.5702 0.5551 0.080 Uiso 1 1 calc R . .
H2B H 0.7587 0.5452 0.6612 0.080 Uiso 1 1 calc R . .
N2 N 0.7248(3) 0.49274(12) 0.5177(3) 0.0442(8) Uani 1 1 d . . .
C21 C 0.8401(4) 0.45365(17) 0.5632(3) 0.0510(10) Uani 1 1 d . . .
H21A H 0.9257 0.4739 0.5612 0.080 Uiso 1 1 calc R . .
H21B H 0.8342 0.4198 0.5110 0.080 Uiso 1 1 calc R . .
C22 C 0.8440(4) 0.43330(17) 0.6856(3) 0.0494(10) Uani 1 1 d . . .
C23 C 0.9316(5) 0.45676(18) 0.7816(4) 0.0574(11) Uani 1 1 d . . .
H23 H 0.9877 0.4883 0.7717 0.080 Uiso 1 1 calc R . .
C24 C 0.9369(5) 0.43409(19) 0.8917(4) 0.0635(12) Uani 1 1 d . . .
H24 H 0.9973 0.4500 0.9572 0.080 Uiso 1 1 calc R . .
C25 C 0.8544(5) 0.3883(2) 0.9069(4) 0.0676(13) Uani 1 1 d . . .
H25 H 0.8578 0.3732 0.9828 0.080 Uiso 1 1 calc R . .
C26 C 0.7685(5) 0.36492(19) 0.8131(4) 0.0611(12) Uani 1 1 d . . .
H26 H 0.7116 0.3338 0.8239 0.080 Uiso 1 1 calc R . .
C27 C 0.7637(4) 0.38638(17) 0.7026(4) 0.0543(11) Uani 1 1 d . . .
H27 H 0.7055 0.3691 0.6374 0.080 Uiso 1 1 calc R . .
C3 C 0.7108(4) 0.50090(16) 0.3903(3) 0.0500(11) Uani 1 1 d . . .
H3A H 0.7894 0.5222 0.3738 0.080 Uiso 1 1 calc R . .
H3B H 0.7050 0.4633 0.3500 0.080 Uiso 1 1 calc R . .
N3 N 0.5867(3) 0.53370(13) 0.3508(3) 0.0475(8) Uani 1 1 d . . .
C31 C 0.5517(5) 0.53925(17) 0.2205(3) 0.0545(11) Uani 1 1 d . . .
H31A H 0.4786 0.5680 0.1986 0.080 Uiso 1 1 calc R . .
H31B H 0.6317 0.5537 0.1930 0.080 Uiso 1 1 calc R . .
C32 C 0.5072(5) 0.48368(18) 0.1604(3) 0.0508(11) Uani 1 1 d . . .
C33 C 0.5984(5) 0.44779(17) 0.1211(3) 0.0535(11) Uani 1 1 d . . .
H33 H 0.6911 0.4582 0.1335 0.080 Uiso 1 1 calc R . .
C34 C 0.5543(5) 0.39706(19) 0.0642(4) 0.0603(12) Uani 1 1 d . . .
H34 H 0.6173 0.3728 0.0378 0.080 Uiso 1 1 calc R . .
C35 C 0.4209(5) 0.3813(2) 0.0452(4) 0.0655(13) Uani 1 1 d . . .
H35 H 0.3922 0.3462 0.0063 0.080 Uiso 1 1 calc R . .
C36 C 0.3280(5) 0.4165(2) 0.0826(4) 0.0680(13) Uani 1 1 d . . .
H36 H 0.2353 0.4059 0.0697 0.080 Uiso 1 1 calc R . .
C37 C 0.3732(5) 0.4675(2) 0.1394(4) 0.0624(12) Uani 1 1 d . . .
H37 H 0.3097 0.4920 0.1645 0.080 Uiso 1 1 calc R . .
B B 0.0306(5) 0.6226(2) 0.7477(4) 0.0520(12) Uani 1 1 d . . .
F1 F 0.0749(3) 0.58054(11) 0.6835(3) 0.0863(9) Uani 1 1 d . . .
F2 F 0.1343(3) 0.65371(13) 0.8110(2) 0.0835(9) Uani 1 1 d . . .
F3 F -0.0499(3) 0.65981(13) 0.6697(3) 0.0909(9) Uani 1 1 d . . .
F4 F -0.0485(3) 0.59928(12) 0.8168(2) 0.0888(10) Uani 1 1 d . . .
C4 C 0.1509(6) 0.2661(2) 0.6988(5) 0.0883(17) Uani 1 1 d . . .
H4 H 0.1079 0.2290 0.7147 0.080 Uiso 1 1 calc R A 1
Cl1 Cl 0.32303(16) 0.26622(7) 0.76399(13) 0.0963(5) Uani 1 1 d . B .
Cl2 Cl 0.0911(8) 0.3231(4) 0.7717(11) 0.209(3) Uani 0.540(13) 1 d P B 1
Cl3 Cl 0.1233(8) 0.2788(7) 0.5578(5) 0.160(5) Uani 0.540(13) 1 d P B 1
Cl2A Cl 0.0701(5) 0.33045(19) 0.6899(11) 0.119(3) Uani 0.460(13) 1 d P B 2
Cl3A Cl 0.1373(6) 0.2389(3) 0.5472(5) 0.0903(17) Uani 0.460(13) 1 d P B 2
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2220 1.4310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 Zn N1 180.0 3_666 . ?
N1 Zn N2 116.38(11) 3_666 . ?
N1 Zn N2 63.62(11) . . ?
N1 Zn N2 63.62(11) 3_666 3_666 ?
N1 Zn N2 116.38(11) . 3_666 ?
N2 Zn N2 180.00(16) . 3_666 ?
N1 Zn N3 116.81(11) 3_666 . ?
N1 Zn N3 63.19(11) . . ?
N2 Zn N3 63.02(12) . . ?
N2 Zn N3 116.98(12) 3_666 . ?
N1 Zn N3 63.19(11) 3_666 3_666 ?
N1 Zn N3 116.81(11) . 3_666 ?
N2 Zn N3 116.98(12) . 3_666 ?
N2 Zn N3 63.02(12) 3_666 3_666 ?
N3 Zn N3 180.00(14) . 3_666 ?
N1 C1 N3 105.6(3) . . ?
N1 C1 H1A 110.6 . . ?
N3 C1 H1A 110.6 . . ?
N1 C1 H1B 110.6 . . ?
N3 C1 H1B 110.6 . . ?
H1A C1 H1B 108.8 . . ?
C1 N1 C2 108.8(3) . . ?
C1 N1 C11 113.1(3) . . ?
C2 N1 C11 109.1(3) . . ?
C1 N1 Zn 92.6(2) . . ?
C2 N1 Zn 92.1(2) . . ?
C11 N1 Zn 137.7(2) . . ?
C12 C11 N1 113.7(4) . . ?
C12 C11 H11A 108.8 . . ?
N1 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
N1 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C17 117.7(4) . . ?
C13 C12 C11 120.8(3) . . ?
C17 C12 C11 121.4(4) . . ?
C14 C13 C12 122.0(3) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C15 C14 C13 119.0(4) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 120.3(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C12 120.7(4) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
N2 C2 N1 105.1(3) . . ?
N2 C2 H2A 110.7 . . ?
N1 C2 H2A 110.7 . . ?
N2 C2 H2B 110.7 . . ?
N1 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
C2 N2 C3 108.8(3) . . ?
C2 N2 C21 111.8(3) . . ?
C3 N2 C21 109.9(3) . . ?
C2 N2 Zn 90.0(2) . . ?
C3 N2 Zn 90.9(2) . . ?
C21 N2 Zn 141.5(2) . . ?
N2 C21 C22 113.3(3) . . ?
N2 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N2 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C27 118.8(4) . . ?
C23 C22 C21 122.2(4) . . ?
C27 C22 C21 118.8(4) . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.4(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 120.1(4) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.2(4) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
N3 C3 N2 106.3(3) . . ?
N3 C3 H3A 110.5 . . ?
N2 C3 H3A 110.5 . . ?
N3 C3 H3B 110.5 . . ?
N2 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
C3 N3 C1 109.0(3) . . ?
C3 N3 C31 111.8(3) . . ?
C1 N3 C31 110.4(3) . . ?
C3 N3 Zn 91.24(19) . . ?
C1 N3 Zn 90.05(17) . . ?
C31 N3 Zn 140.6(3) . . ?
C32 C31 N3 112.9(3) . . ?
C32 C31 H31A 109.0 . . ?
N3 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
N3 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C37 C32 C33 118.2(4) . . ?
C37 C32 C31 120.5(4) . . ?
C33 C32 C31 121.2(4) . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 120.9(4) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 120.1(5) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C37 118.6(5) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 H36 120.7 . . ?
C32 C37 C36 122.1(4) . . ?
C32 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
F2 B F4 111.7(4) . . ?
F2 B F1 112.1(4) . . ?
F4 B F1 110.1(4) . . ?
F2 B F3 107.8(4) . . ?
F4 B F3 107.5(4) . . ?
F1 B F3 107.4(4) . . ?
Cl3 C4 Cl2A 78.5(5) . . ?
Cl3 C4 Cl1 112.4(4) . . ?
Cl2A C4 Cl1 116.6(4) . . ?
Cl3 C4 Cl2 110.5(5) . . ?
Cl2A C4 Cl2 32.0(2) . . ?
Cl1 C4 Cl2 101.5(4) . . ?
Cl3 C4 Cl3A 30.7(5) . . ?
Cl2A C4 Cl3A 107.6(5) . . ?
Cl1 C4 Cl3A 106.5(3) . . ?
Cl2 C4 Cl3A 139.2(5) . . ?
Cl3 C4 H4 110.7 . . ?
Cl2A C4 H4 123.3 . . ?
Cl1 C4 H4 110.7 . . ?
Cl2 C4 H4 110.7 . . ?
Cl3A C4 H4 86.4 . . ?
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
Zn N1 2.193(3) 3_666 ?
Zn N1 2.193(3) . ?
Zn N2 2.247(3) . ?
Zn N2 2.247(3) 3_666 ?
Zn N3 2.254(3) . ?
Zn N3 2.254(3) 3_666 ?
C1 N1 1.461(5) . ?
C1 N3 1.466(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
N1 C2 1.475(5) . ?
N1 C11 1.509(5) . ?
C11 C12 1.502(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.392(5) . ?
C12 C17 1.395(5) . ?
C13 C14 1.383(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C2 N2 1.474(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N2 C3 1.481(5) . ?
N2 C21 1.486(5) . ?
C21 C22 1.502(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.389(6) . ?
C22 C27 1.399(5) . ?
C23 C24 1.383(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.362(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C3 N3 1.459(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N3 C31 1.498(5) . ?
C31 C32 1.495(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C37 1.379(6) . ?
C32 C33 1.392(5) . ?
C33 C34 1.382(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(6) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
B F2 1.359(6) . ?
B F4 1.364(5) . ?
B F1 1.365(5) . ?
B F3 1.391(5) . ?
C4 Cl3 1.643(7) . ?
C4 Cl2A 1.699(7) . ?
C4 Cl1 1.748(6) . ?
C4 Cl2 1.752(8) . ?
C4 Cl3A 1.863(8) . ?
C4 H4 1.0000 . ?
