#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/08/2200822.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2200822
loop_
_publ_author_name
'Näther, Christian'
'Jeß, Inke'
_publ_section_title
Hexa-μ₂-chloro-tetrakis(2-ethylpyrazine-N)-μ₄-oxo-tetracopper(II)
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m4
_journal_page_last               m6
_journal_paper_doi               10.1107/S1600536801020438
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu4 Cl6 O (C6 H8 N2)4]'
_chemical_formula_moiety         'C24 H32 Cl6 Cu4 N8 O'
_chemical_formula_sum            'C24 H32 Cl6 Cu4 N8 O'
_chemical_formula_weight         915.44
_chemical_name_systematic
;
Hexa-μ₂-chloro-tetrakis(2-ethylpyrazine-N)-μ₄-oxo-tetracopper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.718(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1203(10)
_cell_length_b                   13.0461(7)
_cell_length_c                   20.7233(16)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      15
_cell_volume                     3496.3(4)
_computing_cell_refinement       'IPDS Program Package'
_computing_data_collection       'IPDS Program Package (Stoe & Cie, 1998)'
_computing_data_reduction        'IPDS Program Package'
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1998)'
_computing_publication_material  'CIFTAB in SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .974
_diffrn_measured_fraction_theta_max .974
_diffrn_measurement_device_type  'Stoe Imaging Plate Diffraction System'
_diffrn_measurement_method       φ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0349
_diffrn_reflns_av_sigmaI/netI    .0240
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30661
_diffrn_reflns_theta_full        28.10
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.891
_exptl_absorpt_correction_T_max  .8486
_exptl_absorpt_correction_T_min  .7165
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          .14
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .06
_refine_diff_density_max         .568
_refine_diff_density_min         -.555
_refine_ls_extinction_coef       .0064(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         8309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          .0452
_refine_ls_R_factor_gt           .0356
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0660P)²+1.0923P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0937
_refine_ls_wR_factor_ref         .0997
_reflns_number_gt                6876
_reflns_number_total             8309
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6092.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200822
_cod_database_fobs_code          2200822
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Cu1 .97673(2) .68144(2) .640542(15) .02778(9) Uani d . 1 . . Cu
Cu2 .78367(3) .58623(2) .556605(16) .02861(9) Uani d . 1 . . Cu
Cu3 .76909(3) .80295(2) .615185(16) .03001(10) Uani d . 1 . . Cu
Cu4 .89305(3) .77131(2) .502459(15) .02815(9) Uani d . 1 . . Cu
Cl1 .93912(6) .50756(5) .61684(4) .04550(19) Uani d . 1 . . Cl
Cl2 .66697(6) .64707(6) .62402(4) .04377(19) Uani d . 1 . . Cl
Cl3 .77018(7) .90313(6) .52114(4) .0471(2) Uani d . 1 . . Cl
Cl4 1.06317(5) .77869(6) .56465(4) .03844(16) Uani d . 1 . . Cl
Cl5 .90440(6) .79803(6) .71022(3) .03663(15) Uani d . 1 . . Cl
Cl6 .80582(6) .62756(6) .44598(3) .04104(17) Uani d . 1 . . Cl
O1 .85550(13) .71076(12) .57852(8) .0237(3) Uani d . 1 . . O
N1 1.3003(2) .6240(2) .77794(14) .0474(7) Uani d . 1 . . N
N2 1.10898(18) .65483(17) .70042(11) .0302(5) Uani d . 1 . . N
C1 1.2717(2) .5695(2) .72397(15) .0390(6) Uani d . 1 . . C
C2 1.1752(2) .5850(2) .68524(14) .0370(6) Uani d . 1 . . C
H2 1.1566 .5456 .6477 .044 Uiso calc R 1 . . H
C3 1.1372(3) .7077(2) .75534(16) .0410(7) Uani d . 1 . . C
H3 1.0923 .7556 .7683 .049 Uiso calc R 1 . . H
C4 1.2329(3) .6917(3) .79311(18) .0515(9) Uani d . 1 . . C
H4 1.2510 .7303 .8311 .062 Uiso calc R 1 . . H
C5 1.3459(3) .4911(3) .7067(2) .0549(9) Uani d . 1 . . C
H5A 1.3083 .4413 .6770 .066 Uiso calc R 1 . . H
H5B 1.3770 .4551 .7461 .066 Uiso calc R 1 . . H
C6 1.4302(4) .5376(5) .6749(3) .0843(15) Uani d . 1 . . C
H6A 1.4758 .4845 .6649 .126 Uiso calc R 1 . . H
H6B 1.4686 .5861 .7043 .126 Uiso calc R 1 . . H
H6C 1.4000 .5719 .6353 .126 Uiso calc R 1 . . H
N3 .6158(2) .2703(2) .49142(17) .0530(8) Uani d . 1 . . N
N4 .71094(19) .45544(17) .53010(12) .0326(5) Uani d . 1 . . N
C11 .5715(2) .3375(2) .52564(16) .0384(6) Uani d . 1 . . C
C12 .6188(2) .4306(2) .54473(15) .0359(6) Uani d . 1 . . C
H12 .5854 .4767 .5683 .043 Uiso calc R 1 . . H
C13 .7564(3) .3872(2) .49693(17) .0433(7) Uani d . 1 . . C
H13 .8211 .4012 .4864 .052 Uiso calc R 1 . . H
C14 .7082(3) .2953(3) .4779(2) .0576(10) Uani d . 1 . . C
H14 .7417 .2489 .4545 .069 Uiso calc R 1 . . H
C15 .4696(3) .3082(3) .54448(19) .0483(8) Uani d . 1 . . C
H15A .4407 .3671 .5636 .058 Uiso calc R 1 . . H
H15B .4218 .2884 .5055 .058 Uiso calc R 1 . . H
C16 .4811(5) .2222(5) .5921(3) .104(2) Uani d . 1 . . C
H16A .4148 .2055 .6030 .155 Uiso calc R 1 . . H
H16B .5273 .2420 .6311 .155 Uiso calc R 1 . . H
H16C .5086 .1634 .5731 .155 Uiso calc R 1 . . H
N5 .5349(2) 1.0215(2) .70053(16) .0484(7) Uani d . 1 . . N
N6 .6735(2) .89547(18) .65139(12) .0345(5) Uani d . 1 . . N
C21 .5017(3) .9511(2) .65537(17) .0435(7) Uani d . 1 . . C
C22 .5721(2) .8872(2) .63135(16) .0411(7) Uani d . 1 . . C
H22 .5474 .8375 .6005 .049 Uiso calc R 1 . . H
C23 .7070(3) .9677(2) .69517(16) .0391(6) Uani d . 1 . . C
H23 .7775 .9766 .7095 .047 Uiso calc R 1 . . H
C24 .6365(3) 1.0298(3) .71931(18) .0476(8) Uani d . 1 . . C
H24 .6614 1.0795 .7501 .057 Uiso calc R 1 . . H
C25 .3878(3) .9388(3) .6337(2) .0651(11) Uani d . 1 . . C
H25A .3550 1.0056 .6327 .078 Uiso calc R 1 . . H
H25B .3750 .9112 .5896 .078 Uiso calc R 1 . . H
C26 .3407(4) .8695(5) .6779(3) .0922(17) Uani d . 1 . . C
H26A .2677 .8639 .6623 .138 Uiso calc R 1 . . H
H26B .3521 .8972 .7214 .138 Uiso calc R 1 . . H
H26C .3719 .8029 .6783 .138 Uiso calc R 1 . . H
N7 1.0571(2) .9156(2) .33784(13) .0388(6) Uani d . 1 . . N
N8 .94503(18) .83233(17) .42692(11) .0304(5) Uani d . 1 . . N
C31 1.0478(2) .8152(2) .34338(14) .0351(6) Uani d . 1 . . C
C32 .9918(2) .7729(2) .38859(14) .0342(6) Uani d . 1 . . C
H32 .9872 .7020 .3920 .041 Uiso calc R 1 . . H
C33 .9507(2) .9334(2) .41990(14) .0343(6) Uani d . 1 . . C
H33 .9168 .9766 .4450 .041 Uiso calc R 1 . . H
C34 1.0071(3) .9746(2) .37515(15) .0400(7) Uani d . 1 . . C
H34 1.0102 1.0454 .3710 .048 Uiso calc R 1 . . H
C35 1.1037(3) .7484(3) .30189(17) .0507(8) Uani d . 1 . . C
H35A 1.1002 .7795 .2590 .061 Uiso calc R 1 . . H
H35B 1.0698 .6822 .2961 .061 Uiso calc R 1 . . H
C36 1.2153(4) .7336(4) .3325(3) .0730(13) Uani d . 1 . . C
H36A 1.2488 .6908 .3047 .110 Uiso calc R 1 . . H
H36B 1.2189 .7016 .3745 .110 Uiso calc R 1 . . H
H36C 1.2492 .7990 .3377 .110 Uiso calc R 1 . . H
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'
Cu Cu .3201 1.2651 '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_publ_flag
O1 Cu1 N2 175.83(8) y
O1 Cu1 Cl1 86.05(5) y
N2 Cu1 Cl1 95.29(7) y
O1 Cu1 Cl5 84.77(5) y
N2 Cu1 Cl5 97.31(7) y
Cl1 Cu1 Cl5 130.20(3) y
O1 Cu1 Cl4 83.51(5) y
N2 Cu1 Cl4 92.37(7) y
Cl1 Cu1 Cl4 118.00(3) y
Cl5 Cu1 Cl4 109.37(3) y
O1 Cu2 N4 177.53(8) y
O1 Cu2 Cl2 85.20(5) y
N4 Cu2 Cl2 97.03(7) y
O1 Cu2 Cl6 84.36(5) y
N4 Cu2 Cl6 93.34(7) y
Cl2 Cu2 Cl6 132.44(3) y
O1 Cu2 Cl1 84.18(6) y
N4 Cu2 Cl1 95.83(8) y
Cl2 Cu2 Cl1 114.02(3) y
Cl6 Cu2 Cl1 110.85(3) y
O1 Cu3 N6 177.38(10) y
O1 Cu3 Cl3 86.14(5) y
N6 Cu3 Cl3 93.91(7) y
O1 Cu3 Cl5 84.44(6) y
N6 Cu3 Cl5 97.62(8) y
Cl3 Cu3 Cl5 125.72(3) y
O1 Cu3 Cl2 82.84(5) y
N6 Cu3 Cl2 95.05(7) y
Cl3 Cu3 Cl2 126.99(4) y
Cl5 Cu3 Cl2 104.57(3) y
O1 Cu4 N8 174.92(9) y
O1 Cu4 Cl4 85.33(6) y
N8 Cu4 Cl4 89.72(7) y
O1 Cu4 Cl6 84.87(5) y
N8 Cu4 Cl6 97.38(7) y
Cl4 Cu4 Cl6 128.47(3) y
O1 Cu4 Cl3 83.70(5) y
N8 Cu4 Cl3 99.66(7) y
Cl4 Cu4 Cl3 118.08(3) y
Cl6 Cu4 Cl3 110.87(4) y
Cu1 Cl1 Cu2 80.13(2) y
Cu2 Cl2 Cu3 79.59(2) y
Cu3 Cl3 Cu4 80.54(2) y
Cu4 Cl4 Cu1 80.39(2) y
Cu1 Cl5 Cu3 80.64(2) y
Cu4 Cl6 Cu2 80.53(2) y
Cu2 O1 Cu3 109.45(8) y
Cu2 O1 Cu4 110.22(8) y
Cu3 O1 Cu4 108.94(8) y
Cu2 O1 Cu1 108.30(8) y
Cu3 O1 Cu1 110.12(9) y
Cu4 O1 Cu1 109.80(8) y
C4 N1 C1 116.9(3) n
C3 N2 C2 117.3(3) n
C3 N2 Cu1 122.2(2) n
C2 N2 Cu1 120.52(19) n
N1 C1 C2 120.5(3) n
N1 C1 C5 117.8(3) n
C2 C1 C5 121.7(3) n
N2 C2 C1 121.9(3) n
N2 C2 H2 119.0 n
C1 C2 H2 119.0 n
N2 C3 C4 120.2(3) n
N2 C3 H3 119.9 n
C4 C3 H3 119.9 n
N1 C4 C3 123.1(3) n
N1 C4 H4 118.4 n
C3 C4 H4 118.4 n
C1 C5 C6 112.6(4) n
C1 C5 H5A 109.1 n
C6 C5 H5A 109.1 n
C1 C5 H5B 109.1 n
C6 C5 H5B 109.1 n
H5A C5 H5B 107.8 n
C5 C6 H6A 109.5 n
C5 C6 H6B 109.5 n
H6A C6 H6B 109.5 n
C5 C6 H6C 109.5 n
H6A C6 H6C 109.5 n
H6B C6 H6C 109.5 n
C11 N3 C14 116.7(3) n
C13 N4 C12 117.2(2) n
C13 N4 Cu2 118.9(2) n
C12 N4 Cu2 123.86(19) n
N3 C11 C12 121.0(3) n
N3 C11 C15 117.5(3) n
C12 C11 C15 121.5(3) n
N4 C12 C11 121.7(3) n
N4 C12 H12 119.1 n
C11 C12 H12 119.1 n
N4 C13 C14 120.4(3) n
N4 C13 H13 119.8 n
C14 C13 H13 119.8 n
N3 C14 C13 122.8(3) n
N3 C14 H14 118.6 n
C13 C14 H14 118.6 n
C16 C15 C11 111.7(4) n
C16 C15 H15A 109.3 n
C11 C15 H15A 109.3 n
C16 C15 H15B 109.3 n
C11 C15 H15B 109.3 n
H15A C15 H15B 107.9 n
C15 C16 H16A 109.5 n
C15 C16 H16B 109.5 n
H16A C16 H16B 109.5 n
C15 C16 H16C 109.5 n
H16A C16 H16C 109.5 n
H16B C16 H16C 109.5 n
C24 N5 C21 117.0(3) n
C22 N6 C23 117.9(2) n
C22 N6 Cu3 119.8(2) n
C23 N6 Cu3 122.3(2) n
N5 C21 C22 120.3(3) n
N5 C21 C25 118.5(3) n
C22 C21 C25 121.1(3) n
N6 C22 C21 121.8(3) n
N6 C22 H22 119.1 n
C21 C22 H22 119.1 n
N6 C23 C24 119.8(3) n
N6 C23 H23 120.1 n
C24 C23 H23 120.1 n
N5 C24 C23 123.1(3) n
N5 C24 H24 118.5 n
C23 C24 H24 118.5 n
C26 C25 C21 112.2(4) n
C26 C25 H25A 109.2 n
C21 C25 H25A 109.2 n
C26 C25 H25B 109.2 n
C21 C25 H25B 109.2 n
H25A C25 H25B 107.9 n
C25 C26 H26A 109.5 n
C25 C26 H26B 109.5 n
H26A C26 H26B 109.5 n
C25 C26 H26C 109.5 n
H26A C26 H26C 109.5 n
H26B C26 H26C 109.5 n
C31 N7 C34 117.2(2) n
C33 N8 C32 118.2(2) n
C33 N8 Cu4 121.25(19) n
C32 N8 Cu4 119.54(19) n
N7 C31 C32 121.0(3) n
N7 C31 C35 117.7(3) n
C32 C31 C35 121.2(3) n
N8 C32 C31 121.2(3) n
N8 C32 H32 119.4 n
C31 C32 H32 119.4 n
N8 C33 C34 120.2(3) n
N8 C33 H33 119.9 n
C34 C33 H33 119.9 n
N7 C34 C33 122.1(3) n
N7 C34 H34 118.9 n
C33 C34 H34 118.9 n
C31 C35 C36 111.6(3) n
C31 C35 H35A 109.3 n
C36 C35 H35A 109.3 n
C31 C35 H35B 109.3 n
C36 C35 H35B 109.3 n
H35A C35 H35B 108.0 n
C35 C36 H36A 109.5 n
C35 C36 H36B 109.5 n
H36A C36 H36B 109.5 n
C35 C36 H36C 109.5 n
H36A C36 H36C 109.5 n
H36B C36 H36C 109.5 n
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
Cu1 O1 . 1.9073(18) y
Cu1 N2 . 1.986(2) y
Cu1 Cl1 . 2.3555(8) y
Cu1 Cl5 . 2.4005(7) y
Cu1 Cl4 . 2.4438(7) y
Cu2 O1 . 1.8946(17) y
Cu2 N4 . 1.987(2) y
Cu2 Cl2 . 2.3765(7) y
Cu2 Cl6 . 2.4199(8) y
Cu2 Cl1 . 2.4314(9) y
Cu3 O1 . 1.8974(16) y
Cu3 N6 . 1.978(2) y
Cu3 Cl3 . 2.3485(8) y
Cu3 Cl5 . 2.4196(8) y
Cu3 Cl2 . 2.4591(8) y
Cu4 O1 . 1.9010(17) y
Cu4 N8 . 1.977(2) y
Cu4 Cl4 . 2.3835(8) y
Cu4 Cl6 . 2.3968(8) y
Cu4 Cl3 . 2.4325(8) y
N1 C4 . 1.325(4) n
N1 C1 . 1.325(4) n
N2 C3 . 1.329(4) n
N2 C2 . 1.333(4) n
C1 C2 . 1.394(4) n
C1 C5 . 1.497(4) n
C2 H2 . .9300 n
C3 C4 . 1.378(5) n
C3 H3 . .9300 n
C4 H4 . .9300 n
C5 C6 . 1.507(7) n
C5 H5A . .9700 n
C5 H5B . .9700 n
C6 H6A . .9600 n
C6 H6B . .9600 n
C6 H6C . .9600 n
N3 C11 . 1.322(4) n
N3 C14 . 1.330(4) n
N4 C13 . 1.327(4) n
N4 C12 . 1.335(4) n
C11 C12 . 1.390(4) n
C11 C15 . 1.503(4) n
C12 H12 . .9300 n
C13 C14 . 1.381(4) n
C13 H13 . .9300 n
C14 H14 . .9300 n
C15 C16 . 1.486(6) n
C15 H15A . .9700 n
C15 H15B . .9700 n
C16 H16A . .9600 n
C16 H16B . .9600 n
C16 H16C . .9600 n
N5 C24 . 1.329(5) n
N5 C21 . 1.331(5) n
N6 C22 . 1.329(4) n
N6 C23 . 1.331(4) n
C21 C22 . 1.397(4) n
C21 C25 . 1.494(5) n
C22 H22 . .9300 n
C23 C24 . 1.384(4) n
C23 H23 . .9300 n
C24 H24 . .9300 n
C25 C26 . 1.493(7) n
C25 H25A . .9700 n
C25 H25B . .9700 n
C26 H26A . .9600 n
C26 H26B . .9600 n
C26 H26C . .9600 n
N7 C31 . 1.323(4) n
N7 C34 . 1.339(4) n
N8 C33 . 1.330(3) n
N8 C32 . 1.332(4) n
C31 C32 . 1.398(4) n
C31 C35 . 1.499(4) n
C32 H32 . .9300 n
C33 C34 . 1.389(4) n
C33 H33 . .9300 n
C34 H34 . .9300 n
C35 C36 . 1.507(6) n
C35 H35A . .9700 n
C35 H35B . .9700 n
C36 H36A . .9600 n
C36 H36B . .9600 n
C36 H36C . .9600 n
