#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:09:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179654 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/07/4510714.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_4510714
loop_
_publ_author_name
'Khullar, Sadhika'
'Mandal, Sanjay K.'
_publ_section_title
;
 Structural Diversity of Mn(II) Complexes with Acetylene Dicarboxylate and
 Hexadentate Ancillary Ligands under Ambient Conditions: Effect of
 Methylene Chain Length on Coordination Architectures
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3116
_journal_paper_doi               10.1021/cg400507n
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C58 H60 Cl2 Mn2 N14 O12, 2 (C2 H3 N)'
_chemical_formula_sum            'C62 H66 Cl2 Mn2 N14 O12'
_chemical_formula_weight         1380.07
_chemical_name_common            {[Mn2(1,2-tppn)2(adc)](ClO4)2}.2CH3CN
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 106.2430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.8848(7)
_cell_length_b                   12.8247(3)
_cell_length_c                   20.1430(5)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      23.762
_cell_measurement_theta_min      2.1875
_cell_volume                     6419.9(3)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS)'
_computing_publication_material  'SHELXTL (Bruker AXS)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54596
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.64
_diffrn_source                   'sealed tube'
_diffrn_source_type              'fine focus'
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.291
_refine_diff_density_min         -0.487
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1229P)²+3.4369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1819
_reflns_number_gt                4225
_reflns_number_total             5672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400507n_si_002.cif
_cod_data_source_block           3b
_cod_database_code               4510714
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_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
Mn Mn1 0.175431(19) 0.73607(4) 0.14360(2) 0.0431(2) Uani d . 1
N N1 0.10671(10) 0.62730(19) 0.07435(14) 0.0442(6) Uani d . 1
N N2 0.13099(11) 0.6530(2) 0.22301(14) 0.0528(7) Uani d . 1
N N3 0.13218(12) 0.8633(2) 0.18815(15) 0.0554(7) Uani d . 1
N N4 0.23614(12) 0.7143(2) 0.25582(15) 0.0561(7) Uani d . 1
N N5 0.21562(10) 0.5878(2) 0.11469(14) 0.0492(7) Uani d . 1
N N6 0.12513(11) 0.8209(2) 0.03191(15) 0.0527(7) Uani d . 1
N N7 0.4332(7) 0.7827(9) 0.2790(6) 0.327(9) Uani d . 1
O O1 0.23773(9) 0.83240(18) 0.12864(11) 0.0505(6) Uani d . 1
O O2 0.31057(12) 0.8885(3) 0.10384(16) 0.0930(11) Uani d . 1
O O3 0.36863(11) 0.2653(2) 0.06869(15) 0.0763(8) Uani d . 1
O O4 0.42119(14) 0.2247(3) -0.00371(16) 0.1040(12) Uani d . 1
O O5 0.46115(12) 0.2900(3) 0.10620(17) 0.0862(9) Uani d . 1
O O6 0.42570(15) 0.1239(2) 0.09341(19) 0.1042(11) Uani d . 1
Cl Cl1 0.41918(3) 0.22590(7) 0.06587(5) 0.0579(3) Uani d . 1
C C1 0.26935(13) 0.8351(3) 0.09170(17) 0.0477(8) Uani d . 1
C C2 0.25558(14) 0.7737(3) 0.02650(18) 0.0472(8) Uani d . 1
C C3 0.11508(17) 0.7333(3) 0.2664(2) 0.0608(10) Uani d . 1
H H3A 0.1432 0.7391 0.3097 0.073 Uiso calc R 1
H H3B 0.0826 0.7102 0.2772 0.073 Uiso calc R 1
C C4 0.10518(13) 0.8379(3) 0.23374(17) 0.0522(8) Uani d . 1
C C5 0.07364(15) 0.9098(3) 0.2558(2) 0.0675(11) Uani d . 1
H H5 0.0544 0.8898 0.2864 0.081 Uiso calc R 1
C C6 0.07095(19) 1.0097(4) 0.2325(3) 0.0827(13) Uani d . 1
H H6 0.0503 1.0591 0.2473 0.099 Uiso calc R 1
C C7 0.09897(19) 1.0363(3) 0.1872(3) 0.0802(13) Uani d . 1
H H7 0.0978 1.1042 0.1707 0.096 Uiso calc R 1
C C8 0.12866(17) 0.9630(3) 0.1663(2) 0.0705(11) Uani d . 1
H H8 0.1476 0.9825 0.1353 0.085 Uiso calc R 1
C C9 0.13228(12) 0.5790(3) 0.02413(17) 0.0474(8) Uani d . 1
H H9A 0.1351 0.6308 -0.0098 0.057 Uiso calc R 1
H H9B 0.1095 0.5229 -0.0002 0.057 Uiso calc R 1
C C10 0.26639(14) 0.5559(3) 0.14491(19) 0.0591(9) Uani d . 1
H H10 0.2869 0.5923 0.1831 0.071 Uiso calc R 1
C C11 0.28896(15) 0.4716(3) 0.1215(2) 0.0669(11) Uani d . 1
H H11 0.3238 0.4504 0.1441 0.08 Uiso calc R 1
C C12 0.25908(16) 0.4193(3) 0.0640(2) 0.0652(10) Uani d . 1
H H12 0.2737 0.3627 0.0467 0.078 Uiso calc R 1
C C13 0.20751(14) 0.4511(3) 0.0323(2) 0.0560(9) Uani d . 1
H H13 0.1866 0.416 -0.0064 0.067 Uiso calc R 1
C C14 0.18690(12) 0.5367(2) 0.05875(17) 0.0439(7) Uani d . 1
C C15 0.13790(15) 0.9117(3) 0.0066(2) 0.0639(10) Uani d . 1
H H15 0.1738 0.9322 0.02 0.077 Uiso calc R 1
C C16 0.10190(17) 0.9755(3) -0.0371(2) 0.0745(12) Uani d . 1
H H16 0.1127 1.0374 -0.0533 0.089 Uiso calc R 1
C C17 0.04858(18) 0.9442(4) -0.0564(3) 0.0951(16) Uani d . 1
H H17 0.0225 0.9866 -0.0849 0.114 Uiso calc R 1
C C18 0.03411(16) 0.8507(3) -0.0335(2) 0.0810(13) Uani d . 1
H H18 -0.0014 0.828 -0.0472 0.097 Uiso calc R 1
C C19 0.07385(13) 0.7910(3) 0.01061(18) 0.0516(8) Uani d . 1
C C20 0.05959(12) 0.6889(3) 0.03744(19) 0.0528(8) Uani d . 1
H H20A 0.0376 0.7024 0.0684 0.063 Uiso calc R 1
H H20B 0.0382 0.6483 -0.0011 0.063 Uiso calc R 1
C C21 0.17210(15) 0.5829(3) 0.26687(19) 0.0616(9) Uani d . 1
H H21B 0.1789 0.5252 0.2393 0.074 Uiso calc R 1
H H21A 0.159 0.5547 0.3038 0.074 Uiso calc R 1
C C22 0.22350(14) 0.6423(3) 0.29711(17) 0.0540(8) Uani d . 1
C C23 0.25539(17) 0.6245(3) 0.3635(2) 0.0681(10) Uani d . 1
H H23 0.2457 0.5739 0.3908 0.082 Uiso calc R 1
C C24 0.30189(17) 0.6820(3) 0.3891(2) 0.0672(10) Uani d . 1
H H24 0.3238 0.6715 0.4338 0.081 Uiso calc R 1
C C25 0.31475(17) 0.7544(3) 0.3470(2) 0.0665(11) Uani d . 1
H H25 0.3459 0.794 0.3629 0.08 Uiso calc R 1
C C26 0.28227(16) 0.7695(3) 0.2813(2) 0.0601(10) Uani d . 1
H H26 0.292 0.819 0.2533 0.072 Uiso calc R 1
C C27 0.09178(13) 0.5460(3) 0.11849(18) 0.0531(9) Uani d . 1
H H27 0.1233 0.5006 0.1343 0.064 Uiso calc R 1
C C28 0.0451(2) 0.4758(4) 0.0861(3) 0.1039(17) Uani d . 1
H H28B 0.0143 0.5174 0.0635 0.156 Uiso calc R 1
H H28C 0.0368 0.4341 0.1214 0.156 Uiso calc R 1
H H28A 0.0542 0.4312 0.0529 0.156 Uiso calc R 1
C C29 0.08267(15) 0.5948(3) 0.1831(2) 0.0599(9) Uani d . 1
H H29B 0.0522 0.642 0.1699 0.072 Uiso calc R 1
H H29A 0.0743 0.5405 0.2119 0.072 Uiso calc R 1
C C30 0.4318(5) 0.8036(11) 0.2243(6) 0.214(5) Uani d . 1
C C31 0.4292(4) 0.8394(13) 0.1564(4) 0.268(8) Uani d . 1
H H31A 0.4356 0.9132 0.1575 0.402 Uiso calc R 1
H H31B 0.3942 0.8247 0.126 0.402 Uiso calc R 1
H H31C 0.4561 0.8044 0.1401 0.402 Uiso calc R 1
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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_site_symmetry_1
_geom_angle
O1 Mn1 N3 . 96.59(10)
O1 Mn1 N5 . 91.69(9)
N3 Mn1 N5 . 169.12(10)
O1 Mn1 N1 . 137.05(9)
N3 Mn1 N1 . 106.20(9)
N5 Mn1 N1 . 71.74(9)
O1 Mn1 N4 . 82.93(9)
N3 Mn1 N4 . 88.67(11)
N5 Mn1 N4 . 85.36(10)
N1 Mn1 N4 . 132.39(10)
O1 Mn1 N2 . 149.13(9)
N3 Mn1 N2 . 71.71(10)
N5 Mn1 N2 . 97.62(10)
N1 Mn1 N2 . 73.64(9)
N4 Mn1 N2 . 68.68(10)
O1 Mn1 N6 . 81.05(9)
N3 Mn1 N6 . 81.65(10)
N5 Mn1 N6 . 106.69(10)
N1 Mn1 N6 . 67.27(9)
N4 Mn1 N6 . 160.16(10)
N2 Mn1 N6 . 123.43(9)
C20 N1 C27 . 111.2(2)
C20 N1 C9 . 110.1(3)
C27 N1 C9 . 110.7(3)
C20 N1 Mn1 . 111.09(19)
C27 N1 Mn1 . 109.65(18)
C9 N1 Mn1 . 103.92(17)
C21 N2 C3 . 110.0(3)
C21 N2 C29 . 112.0(3)
C3 N2 C29 . 109.8(3)
C21 N2 Mn1 . 105.2(2)
C3 N2 Mn1 . 109.9(2)
C29 N2 Mn1 . 110.0(2)
C4 N3 C8 . 117.0(3)
C4 N3 Mn1 . 120.0(2)
C8 N3 Mn1 . 122.9(3)
C22 N4 C26 . 117.7(3)
C22 N4 Mn1 . 117.3(2)
C26 N4 Mn1 . 125.1(2)
C14 N5 C10 . 118.3(3)
C14 N5 Mn1 . 115.6(2)
C10 N5 Mn1 . 125.8(2)
C19 N6 C15 . 117.0(3)
C19 N6 Mn1 . 112.6(2)
C15 N6 Mn1 . 126.3(2)
C1 O1 Mn1 . 138.7(2)
O6 Cl1 O4 . 110.2(2)
O6 Cl1 O3 . 108.9(2)
O4 Cl1 O3 . 109.44(19)
O6 Cl1 O5 . 108.8(2)
O4 Cl1 O5 . 109.7(2)
O3 Cl1 O5 . 109.71(18)
O2 C1 O1 . 124.8(3)
O2 C1 C2 . 116.7(3)
O1 C1 C2 . 118.4(3)
C2 C2 C1 7_565 178.7(5)
N2 C3 C4 . 114.1(3)
N2 C3 H3A . 108.7
C4 C3 H3A . 108.7
N2 C3 H3B . 108.7
C4 C3 H3B . 108.7
H3A C3 H3B . 107.6
N3 C4 C5 . 121.7(3)
N3 C4 C3 . 117.7(3)
C5 C4 C3 . 120.2(3)
C6 C5 C4 . 119.6(4)
C6 C5 H5 . 120.2
C4 C5 H5 . 120.2
C7 C6 C5 . 118.9(4)
C7 C6 H6 . 120.6
C5 C6 H6 . 120.6
C8 C7 C6 . 119.4(4)
C8 C7 H7 . 120.3
C6 C7 H7 . 120.3
N3 C8 C7 . 123.4(4)
N3 C8 H8 . 118.3
C7 C8 H8 . 118.3
N1 C9 C14 . 112.1(3)
N1 C9 H9A . 109.2
C14 C9 H9A . 109.2
N1 C9 H9B . 109.2
C14 C9 H9B . 109.2
H9A C9 H9B . 107.9
N5 C10 C11 . 122.6(4)
N5 C10 H10 . 118.7
C11 C10 H10 . 118.7
C10 C11 C12 . 118.7(3)
C10 C11 H11 . 120.6
C12 C11 H11 . 120.6
C13 C12 C11 . 119.4(4)
C13 C12 H12 . 120.3
C11 C12 H12 . 120.3
C12 C13 C14 . 119.0(3)
C12 C13 H13 . 120.5
C14 C13 H13 . 120.5
N5 C14 C13 . 121.9(3)
N5 C14 C9 . 116.6(3)
C13 C14 C9 . 121.5(3)
N6 C15 C16 . 124.6(4)
N6 C15 H15 . 117.7
C16 C15 H15 . 117.7
C15 C16 C17 . 117.1(4)
C15 C16 H16 . 121.4
C17 C16 H16 . 121.4
C18 C17 C16 . 120.2(4)
C18 C17 H17 . 119.9
C16 C17 H17 . 119.9
C17 C18 C19 . 118.3(4)
C17 C18 H18 . 120.9
C19 C18 H18 . 120.9
N6 C19 C18 . 122.8(3)
N6 C19 C20 . 117.3(3)
C18 C19 C20 . 119.9(3)
N1 C20 C19 . 113.5(3)
N1 C20 H20A . 108.9
C19 C20 H20A . 108.9
N1 C20 H20B . 108.9
C19 C20 H20B . 108.9
H20A C20 H20B . 107.7
N2 C21 C22 . 109.9(3)
N2 C21 H21B . 109.7
C22 C21 H21B . 109.7
N2 C21 H21A . 109.7
C22 C21 H21A . 109.7
H21B C21 H21A . 108.2
N4 C22 C23 . 122.1(4)
N4 C22 C21 . 116.0(3)
C23 C22 C21 . 121.9(3)
C22 C23 C24 . 119.7(4)
C22 C23 H23 . 120.2
C24 C23 H23 . 120.2
C25 C24 C23 . 118.1(4)
C25 C24 H24 . 121.0
C23 C24 H24 . 121.0
C24 C25 C26 . 120.5(4)
C24 C25 H25 . 119.7
C26 C25 H25 . 119.7
N4 C26 C25 . 121.9(4)
N4 C26 H26 . 119.0
C25 C26 H26 . 119.0
N1 C27 C28 . 118.2(4)
N1 C27 C29 . 110.5(3)
C28 C27 C29 . 108.6(3)
N1 C27 H27 . 106.3
C28 C27 H27 . 106.3
C29 C27 H27 . 106.3
C27 C28 H28B . 109.5
C27 C28 H28C . 109.5
H28B C28 H28C . 109.5
C27 C28 H28A . 109.5
H28B C28 H28A . 109.5
H28C C28 H28A . 109.5
N2 C29 C27 . 111.2(3)
N2 C29 H29B . 109.4
C27 C29 H29B . 109.4
N2 C29 H29A . 109.4
C27 C29 H29A . 109.4
H29B C29 H29A . 108.0
N7 C30 C31 . 175.0(17)
C30 C31 H31A . 109.5
C30 C31 H31B . 109.5
H31A C31 H31B . 109.5
C30 C31 H31C . 109.5
H31A C31 H31C . 109.5
H31B C31 H31C . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mn1 O1 . 2.119(2)
Mn1 N3 . 2.299(3)
Mn1 N5 . 2.318(3)
Mn1 N1 . 2.381(2)
Mn1 N4 . 2.381(3)
Mn1 N2 . 2.459(3)
Mn1 N6 . 2.511(3)
N1 C20 . 1.469(4)
N1 C27 . 1.490(4)
N1 C9 . 1.490(4)
N2 C21 . 1.482(5)
N2 C3 . 1.482(5)
N2 C29 . 1.485(4)
N3 C4 . 1.341(4)
N3 C8 . 1.346(5)
N4 C22 . 1.343(4)
N4 C26 . 1.359(5)
N5 C14 . 1.336(4)
N5 C10 . 1.348(4)
N6 C19 . 1.332(4)
N6 C15 . 1.348(4)
N7 C30 . 1.123(11)
O1 C1 . 1.251(4)
O2 C1 . 1.233(4)
O3 Cl1 . 1.418(3)
O4 Cl1 . 1.417(3)
O5 Cl1 . 1.422(3)
O6 Cl1 . 1.413(3)
C1 C2 . 1.486(5)
C2 C2 7_565 1.192(7)
C3 C4 . 1.486(5)
C3 H3A . 0.97
C3 H3B . 0.97
C4 C5 . 1.384(5)
C5 C6 . 1.361(6)
C5 H5 . 0.93
C6 C7 . 1.358(7)
C6 H6 . 0.93
C7 C8 . 1.353(6)
C7 H7 . 0.93
C8 H8 . 0.93
C9 C14 . 1.492(4)
C9 H9A . 0.97
C9 H9B . 0.97
C10 C11 . 1.373(6)
C10 H10 . 0.93
C11 C12 . 1.375(6)
C11 H11 . 0.93
C12 C13 . 1.371(5)
C12 H12 . 0.93
C13 C14 . 1.391(5)
C13 H13 . 0.93
C15 C16 . 1.362(5)
C15 H15 . 0.93
C16 C17 . 1.384(6)
C16 H16 . 0.93
C17 C18 . 1.375(6)
C17 H17 . 0.93
C18 C19 . 1.386(5)
C18 H18 . 0.93
C19 C20 . 1.501(5)
C20 H20A . 0.97
C20 H20B . 0.97
C21 C22 . 1.506(5)
C21 H21B . 0.97
C21 H21A . 0.97
C22 C23 . 1.380(5)
C23 C24 . 1.383(6)
C23 H23 . 0.93
C24 C25 . 1.361(6)
C24 H24 . 0.93
C25 C26 . 1.368(6)
C25 H25 . 0.93
C26 H26 . 0.93
C27 C28 . 1.502(6)
C27 C29 . 1.520(5)
C27 H27 . 0.98
C28 H28B . 0.96
C28 H28C . 0.96
C28 H28A . 0.96
C29 H29B . 0.97
C29 H29A . 0.97
C30 C31 . 1.427(13)
C31 H31A . 0.96
C31 H31B . 0.96
C31 H31C . 0.96
