#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:03:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179949 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/44/7024412.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_7024412
loop_
_publ_author_name
'Mulyana, Yanyan'
'Poneti, Giordano'
'Moubaraki, Boujemaa'
'Murray, Keith S.'
'Abrahams, Brendan F.'
'Sorace, Lorenzo'
'Boskovic, Colette'
_publ_section_title
;
 Solvation effects on the valence tautomeric transition of a cobalt
 complex in the solid state
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              4757
_journal_paper_doi               10.1039/b916749h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C81 H105 Co2 N5 O8'
_chemical_formula_weight         1394.63
_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                 107.818(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.817(5)
_cell_length_b                   18.941(5)
_cell_length_c                   12.596(5)
_cell_measurement_temperature    250(2)
_cell_volume                     3820(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7662
_diffrn_reflns_theta_full        51.42
_diffrn_reflns_theta_max         51.42
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    3.841
_exptl_absorpt_correction_T_max  0.5138
_exptl_absorpt_correction_T_min  0.2953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         3938
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0709
_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)+(0.0640P)²+9.5244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.1891
_reflns_number_gt                2669
_reflns_number_total             3938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916749h.txt
_cod_data_source_block           compound_1_py_250k
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7024412
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
C28 C 0.6881(6) 0.0341(5) 0.2373(9) 0.123(4) Uani 1 1 d . . .
H28A H 0.6739 0.0573 0.1652 0.184 Uiso 1 1 calc R . .
H28B H 0.7379 0.0556 0.2872 0.184 Uiso 1 1 calc R . .
H28C H 0.6422 0.0392 0.2682 0.184 Uiso 1 1 calc R . .
C40 C 0.9844(8) 0.0803(7) 0.5084(12) 0.162(4) Uiso 0.50 1 d P . .
N40 N 0.9844(8) 0.0803(7) 0.5084(12) 0.162(4) Uiso 0.50 1 d P . .
C41 C 1.0347(10) 0.0385(10) 0.6007(13) 0.188(6) Uiso 1 1 d . . .
C39 C 0.9493(9) 0.0439(9) 0.4129(13) 0.169(5) Uiso 1 1 d . . .
C14A C 0.8209(16) 0.2226(10) 0.469(3) 0.086(8) Uiso 0.51(4) 1 d P A 1
H14A H 0.8354 0.1795 0.5119 0.129 Uiso 0.51(4) 1 calc PR A 1
H14B H 0.8705 0.2515 0.4803 0.129 Uiso 0.51(4) 1 calc PR A 1
H14C H 0.7985 0.2108 0.3901 0.129 Uiso 0.51(4) 1 calc PR A 1
C14B C 0.7854(18) 0.2375(12) 0.410(2) 0.092(9) Uiso 0.49(4) 1 d PD A 2
H14D H 0.8095 0.1908 0.4280 0.138 Uiso 0.49(4) 1 calc PR A 2
H14E H 0.8272 0.2697 0.4001 0.138 Uiso 0.49(4) 1 calc PR A 2
H14F H 0.7386 0.2354 0.3425 0.138 Uiso 0.49(4) 1 calc PR A 2
Co1 Co 0.5000 0.0000 0.5000 0.0534(5) Uani 1 2 d S . .
Co2 Co 1.0000 0.0000 0.0000 0.0584(5) Uani 1 2 d S . .
O3 O 0.9583(3) -0.0895(2) 0.0209(4) 0.0626(13) Uani 1 1 d . . .
O1 O 0.4905(3) 0.0953(2) 0.5588(4) 0.0631(13) Uani 1 1 d . . .
O4 O 0.9207(3) 0.0385(2) 0.0616(4) 0.0614(13) Uani 1 1 d . . .
N1 N 0.4203(4) 0.0289(3) 0.3485(5) 0.0609(16) Uani 1 1 d . . .
O2 O 0.5944(3) 0.0417(3) 0.4619(4) 0.0640(13) Uani 1 1 d . . .
C9 C 0.4977(5) 0.2452(4) 0.6351(7) 0.071(2) Uani 1 1 d . . .
C3 C 0.8995(4) -0.0828(4) 0.0703(6) 0.0550(18) Uani 1 1 d . . .
C2 C 0.6054(4) 0.1074(4) 0.4944(6) 0.0530(18) Uani 1 1 d . . .
C8 C 0.5594(4) 0.2095(4) 0.5852(6) 0.0559(19) Uani 1 1 d . . .
C4 C 0.8787(4) -0.0130(4) 0.0903(6) 0.0526(18) Uani 1 1 d . . .
C20 C 0.8590(4) -0.1406(4) 0.1019(6) 0.0586(19) Uani 1 1 d . . .
C1 C 0.5491(4) 0.1377(4) 0.5469(6) 0.0562(19) Uani 1 1 d . . .
N2 N 0.9194(3) 0.0077(3) -0.1494(5) 0.0608(16) Uani 1 1 d . . .
C5 C 0.6713(4) 0.1494(4) 0.4779(6) 0.064(2) Uani 1 1 d . . .
H5 H 0.7067 0.1303 0.4402 0.077 Uiso 1 1 calc R . .
C18 C 0.7744(4) -0.0550(4) 0.1703(6) 0.062(2) Uani 1 1 d . . .
C19 C 0.7970(4) -0.1246(4) 0.1511(6) 0.062(2) Uani 1 1 d . . .
H19 H 0.7689 -0.1623 0.1725 0.074 Uiso 1 1 calc R . .
C6 C 0.6828(4) 0.2167(4) 0.5165(6) 0.063(2) Uani 1 1 d . A .
C25 C 0.7040(5) -0.0432(5) 0.2234(7) 0.079(2) Uani 1 1 d . . .
C7 C 0.6262(5) 0.2459(4) 0.5686(6) 0.069(2) Uani 1 1 d . . .
H7 H 0.6346 0.2929 0.5934 0.082 Uiso 1 1 calc R . .
C13 C 0.7553(5) 0.2635(4) 0.5055(8) 0.079(2) Uani 1 1 d D . .
C17 C 0.8155(4) 0.0004(4) 0.1390(6) 0.0602(19) Uani 1 1 d . . .
H17 H 0.8011 0.0472 0.1502 0.072 Uiso 1 1 calc R . .
C29 C 0.3623(5) 0.0775(5) 0.3400(8) 0.085(3) Uani 1 1 d . . .
H29 H 0.3587 0.0990 0.4055 0.103 Uiso 1 1 calc R . .
C12 C 0.5196(5) 0.3218(4) 0.6656(8) 0.099(3) Uani 1 1 d . . .
H12A H 0.4785 0.3421 0.6964 0.148 Uiso 1 1 calc R . .
H12B H 0.5198 0.3478 0.5993 0.148 Uiso 1 1 calc R . .
H12C H 0.5745 0.3244 0.7204 0.148 Uiso 1 1 calc R . .
C35 C 0.8107(5) 0.0719(5) -0.2776(8) 0.081(2) Uani 1 1 d . . .
H35 H 0.7747 0.1111 -0.2926 0.098 Uiso 1 1 calc R . .
C11 C 0.4975(5) 0.2067(5) 0.7425(7) 0.094(3) Uani 1 1 d . . .
H11A H 0.4582 0.2295 0.7740 0.140 Uiso 1 1 calc R . .
H11B H 0.5530 0.2084 0.7959 0.140 Uiso 1 1 calc R . .
H11C H 0.4812 0.1578 0.7254 0.140 Uiso 1 1 calc R . .
C34 C 0.8684(5) 0.0634(4) -0.1743(7) 0.068(2) Uani 1 1 d . . .
H34 H 0.8720 0.0979 -0.1194 0.081 Uiso 1 1 calc R . .
C38 C 0.9158(5) -0.0410(4) -0.2274(8) 0.077(2) Uani 1 1 d . . .
H38 H 0.9514 -0.0804 -0.2100 0.092 Uiso 1 1 calc R . .
C31 C 0.3106(6) 0.0664(6) 0.1455(9) 0.096(3) Uani 1 1 d . . .
H31 H 0.2732 0.0791 0.0760 0.115 Uiso 1 1 calc R . .
C23 C 0.8691(6) -0.2301(4) -0.0392(7) 0.093(3) Uani 1 1 d . . .
H23A H 0.8844 -0.2784 -0.0496 0.140 Uiso 1 1 calc R . .
H23B H 0.9035 -0.1979 -0.0661 0.140 Uiso 1 1 calc R . .
H23C H 0.8108 -0.2225 -0.0804 0.140 Uiso 1 1 calc R . .
C15 C 0.8123(6) 0.2815(6) 0.6211(9) 0.132(4) Uani 1 1 d . A .
H15A H 0.7800 0.3041 0.6636 0.199 Uiso 1 1 calc R . .
H15B H 0.8559 0.3133 0.6150 0.199 Uiso 1 1 calc R . .
H15C H 0.8373 0.2386 0.6588 0.199 Uiso 1 1 calc R . .
C30 C 0.3069(5) 0.0981(6) 0.2395(9) 0.099(3) Uani 1 1 d . . .
H30 H 0.2673 0.1336 0.2367 0.118 Uiso 1 1 calc R . .
C36 C 0.8066(6) 0.0226(5) -0.3580(8) 0.091(3) Uani 1 1 d . . .
H36 H 0.7676 0.0274 -0.4292 0.109 Uiso 1 1 calc R . .
C33 C 0.4231(6) -0.0008(4) 0.2549(8) 0.091(3) Uani 1 1 d . . .
H33 H 0.4643 -0.0351 0.2588 0.109 Uiso 1 1 calc R . .
C10 C 0.4097(5) 0.2425(5) 0.5520(7) 0.092(3) Uani 1 1 d . . .
H10A H 0.3709 0.2655 0.5841 0.138 Uiso 1 1 calc R . .
H10B H 0.3932 0.1937 0.5353 0.138 Uiso 1 1 calc R . .
H10C H 0.4093 0.2667 0.4839 0.138 Uiso 1 1 calc R . .
C21 C 0.8828(5) -0.2165(4) 0.0852(7) 0.069(2) Uani 1 1 d . . .
C37 C 0.8601(6) -0.0341(5) -0.3339(8) 0.094(3) Uani 1 1 d . . .
H37 H 0.8590 -0.0678 -0.3891 0.112 Uiso 1 1 calc R . .
C16 C 0.7224(6) 0.3337(5) 0.4520(9) 0.128(4) Uani 1 1 d . A .
H16A H 0.6912 0.3569 0.4954 0.191 Uiso 1 1 calc R . .
H16B H 0.6860 0.3257 0.3767 0.191 Uiso 1 1 calc R . .
H16C H 0.7688 0.3633 0.4496 0.191 Uiso 1 1 calc R . .
C32 C 0.3691(8) 0.0159(5) 0.1524(8) 0.109(4) Uani 1 1 d . . .
H32 H 0.3724 -0.0073 0.0880 0.131 Uiso 1 1 calc R . .
C22 C 0.8312(6) -0.2706(4) 0.1252(8) 0.101(3) Uani 1 1 d . . .
H22A H 0.8491 -0.3178 0.1134 0.152 Uiso 1 1 calc R . .
H22B H 0.7726 -0.2648 0.0837 0.152 Uiso 1 1 calc R . .
H22C H 0.8389 -0.2636 0.2040 0.152 Uiso 1 1 calc R . .
C24 C 0.9757(5) -0.2290(5) 0.1503(8) 0.102(3) Uani 1 1 d . . .
H24A H 0.9905 -0.2774 0.1399 0.153 Uiso 1 1 calc R . .
H24B H 0.9847 -0.2202 0.2290 0.153 Uiso 1 1 calc R . .
H24C H 1.0101 -0.1971 0.1229 0.153 Uiso 1 1 calc R . .
C27 C 0.7259(6) -0.0792(6) 0.3354(8) 0.123(4) Uani 1 1 d . . .
H27A H 0.7350 -0.1291 0.3265 0.184 Uiso 1 1 calc R . .
H27B H 0.6804 -0.0733 0.3669 0.184 Uiso 1 1 calc R . .
H27C H 0.7763 -0.0583 0.3850 0.184 Uiso 1 1 calc R . .
C26 C 0.6227(5) -0.0751(6) 0.1473(8) 0.117(4) Uani 1 1 d . . .
H26A H 0.6073 -0.0515 0.0756 0.175 Uiso 1 1 calc R . .
H26B H 0.5786 -0.0689 0.1813 0.175 Uiso 1 1 calc R . .
H26C H 0.6307 -0.1250 0.1370 0.175 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
C39 C40 C41 115.0(13) . .
C39 N40 C41 115.0(13) . .
N40 C41 C39 121.6(13) . 3_756
C40 C41 C39 121.6(13) . 3_756
N40 C39 C41 123.3(13) . 3_756
C40 C39 C41 123.3(13) . 3_756
O2 Co1 O2 180.0(3) . 3_656
O2 Co1 O1 83.6(2) . .
O2 Co1 O1 96.4(2) 3_656 .
O2 Co1 O1 96.39(19) . 3_656
O2 Co1 O1 83.6(2) 3_656 3_656
O1 Co1 O1 180.0 . 3_656
O2 Co1 N1 89.3(2) . 3_656
O2 Co1 N1 90.7(2) 3_656 3_656
O1 Co1 N1 90.0(2) . 3_656
O1 Co1 N1 90.0(2) 3_656 3_656
O2 Co1 N1 90.7(2) . .
O2 Co1 N1 89.3(2) 3_656 .
O1 Co1 N1 90.0(2) . .
O1 Co1 N1 90.0(2) 3_656 .
N1 Co1 N1 180.000(1) 3_656 .
O4 Co2 O4 180.0(3) . 3_755
O4 Co2 O3 92.87(19) . 3_755
O4 Co2 O3 87.13(19) 3_755 3_755
O4 Co2 O3 87.13(19) . .
O4 Co2 O3 92.87(19) 3_755 .
O3 Co2 O3 180.0(3) 3_755 .
O4 Co2 N2 90.1(2) . 3_755
O4 Co2 N2 89.9(2) 3_755 3_755
O3 Co2 N2 91.3(2) 3_755 3_755
O3 Co2 N2 88.7(2) . 3_755
O4 Co2 N2 89.9(2) . .
O4 Co2 N2 90.1(2) 3_755 .
O3 Co2 N2 88.7(2) 3_755 .
O3 Co2 N2 91.3(2) . .
N2 Co2 N2 180.0(6) 3_755 .
C3 O3 Co2 110.1(4) . .
C1 O1 Co1 111.5(4) . .
C4 O4 Co2 109.4(4) . .
C33 N1 C29 116.9(8) . .
C33 N1 Co1 121.8(6) . .
C29 N1 Co1 121.3(6) . .
C2 O2 Co1 110.8(4) . .
C12 C9 C8 112.6(6) . .
C12 C9 C10 108.3(7) . .
C8 C9 C10 109.9(7) . .
C12 C9 C11 107.3(7) . .
C8 C9 C11 109.7(6) . .
C10 C9 C11 108.9(7) . .
O3 C3 C20 123.6(6) . .
O3 C3 C4 115.7(6) . .
C20 C3 C4 120.7(6) . .
O2 C2 C5 121.7(7) . .
O2 C2 C1 118.5(6) . .
C5 C2 C1 119.8(7) . .
C7 C8 C1 116.1(7) . .
C7 C8 C9 121.7(7) . .
C1 C8 C9 122.0(6) . .
O4 C4 C17 121.8(6) . .
O4 C4 C3 117.5(6) . .
C17 C4 C3 120.6(7) . .
C19 C20 C3 116.6(6) . .
C19 C20 C21 121.9(7) . .
C3 C20 C21 121.6(6) . .
O1 C1 C2 115.6(7) . .
O1 C1 C8 124.0(6) . .
C2 C1 C8 120.4(7) . .
C38 N2 C34 119.4(7) . .
C38 N2 Co2 121.2(5) . .
C34 N2 Co2 119.3(6) . .
C6 C5 C2 120.1(7) . .
C17 C18 C19 118.4(7) . .
C17 C18 C25 122.2(7) . .
C19 C18 C25 119.4(7) . .
C20 C19 C18 123.7(7) . .
C5 C6 C7 119.3(7) . .
C5 C6 C13 122.4(7) . .
C7 C6 C13 118.3(7) . .
C27 C25 C28 109.3(8) . .
C27 C25 C26 108.8(8) . .
C28 C25 C26 107.4(8) . .
C27 C25 C18 109.9(7) . .
C28 C25 C18 112.1(7) . .
C26 C25 C18 109.2(7) . .
C8 C7 C6 124.2(7) . .
C16 C13 C15 105.5(8) . .
C16 C13 C14B 95.6(13) . .
C15 C13 C14B 124.4(14) . .
C16 C13 C14A 120.5(12) . .
C15 C13 C14A 95.9(13) . .
C16 C13 C6 110.6(7) . .
C15 C13 C6 109.0(7) . .
C14B C13 C6 110.3(10) . .
C14A C13 C6 113.4(9) . .
C18 C17 C4 120.0(7) . .
N1 C29 C30 123.1(8) . .
C36 C35 C34 118.9(8) . .
N2 C34 C35 122.1(7) . .
N2 C38 C37 120.8(8) . .
C30 C31 C32 119.1(10) . .
C31 C30 C29 118.8(9) . .
C35 C36 C37 119.4(9) . .
N1 C33 C32 123.2(9) . .
C20 C21 C22 112.8(6) . .
C20 C21 C23 109.6(6) . .
C22 C21 C23 107.6(7) . .
C20 C21 C24 109.7(6) . .
C22 C21 C24 108.0(7) . .
C23 C21 C24 109.2(7) . .
C36 C37 C38 119.3(9) . .
C31 C32 C33 118.9(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C28 C25 1.509(11) .
C40 C39 1.355(16) .
C40 C41 1.447(17) .
N40 C39 1.355(16) .
N40 C41 1.447(17) .
C41 C39 1.601(19) 3_756
C39 C41 1.601(19) 3_756
C14A C13 1.534(19) .
C14B C13 1.518(14) .
Co1 O2 1.960(5) .
Co1 O2 1.960(5) 3_656
Co1 O1 1.976(5) .
Co1 O1 1.976(5) 3_656
Co1 N1 2.043(6) 3_656
Co1 N1 2.043(6) .
Co2 O4 1.882(4) .
Co2 O4 1.882(4) 3_755
Co2 O3 1.883(5) 3_755
Co2 O3 1.883(5) .
Co2 N2 1.959(6) 3_755
Co2 N2 1.959(6) .
O3 C3 1.325(8) .
O1 C1 1.315(8) .
O4 C4 1.318(7) .
N1 C33 1.320(9) .
N1 C29 1.320(9) .
O2 C2 1.307(8) .
C9 C12 1.517(10) .
C9 C8 1.526(10) .
C9 C10 1.530(10) .
C9 C11 1.538(11) .
C3 C20 1.409(9) .
C3 C4 1.411(9) .
C2 C5 1.429(9) .
C2 C1 1.431(9) .
C8 C7 1.386(9) .
C8 C1 1.436(10) .
C4 C17 1.404(9) .
C20 C19 1.398(9) .
C20 C21 1.525(10) .
N2 C38 1.335(9) .
N2 C34 1.337(9) .
C5 C6 1.357(10) .
C18 C17 1.379(9) .
C18 C19 1.415(10) .
C18 C25 1.543(10) .
C6 C7 1.423(10) .
C6 C13 1.548(10) .
C25 C27 1.508(12) .
C25 C26 1.532(12) .
C13 C16 1.516(12) .
C13 C15 1.517(12) .
C29 C30 1.378(11) .
C35 C36 1.363(11) .
C35 C34 1.374(10) .
C38 C37 1.388(11) .
C31 C30 1.345(12) .
C31 C32 1.355(12) .
C23 C21 1.534(10) .
C36 C37 1.374(11) .
C33 C32 1.369(12) .
C21 C22 1.525(10) .
C21 C24 1.543(10) .
