#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/28/4322823.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_4322823
loop_
_publ_author_name
'David P. Goldberg'
'Antonio Garrido Montalban'
'Andrew J. P. White'
'David J. Williams'
'Anthony G. M. Barrett'
'Brian M. Hoffman'
_publ_section_title
;
 Metal Ion Binding to Octakis(dimethylamino)porphyrazine: Core
 Coordination of Mn(III) and Peripheral Coordination of Pd(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2873
_journal_page_last               2879
_journal_paper_doi               10.1021/ic970624e
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C32 H48 Cl Mn N16'
_chemical_formula_weight         747.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                114.59(5)
_cell_angle_beta                 96.82(6)
_cell_angle_gamma                101.87(5)
_cell_formula_units_Z            2
_cell_length_a                   10.216(6)
_cell_length_b                   13.426(8)
_cell_length_c                   15.683(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1863(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5172
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         3.18
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.920
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       Prism
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.076
_refine_ls_goodness_of_fit_obs   1.118
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_restrained_S_obs      1.118
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_obs          0.0670
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1081P)²+3.1569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2170
_refine_ls_wR_factor_obs         0.1831
_reflns_number_observed          3977
_reflns_number_total             5172
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970624e_2.cif
_cod_data_source_block           AGMB954
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1081P)^2^+3.1569P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1081P)^2^+3.1569P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1862.9(23)
_cod_original_formula_sum        'C32 H48 N16 Cl Mn'
_cod_database_code               4322823
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mn Mn 0.04484(9) 0.24530(7) 0.31591(5) 0.0342(3) Uani 1 d . .
Cl1 Cl 0.2038(2) 0.13462(13) 0.30689(11) 0.0532(4) Uani 1 d . .
N1 N -0.1992(5) 0.0618(4) 0.3481(3) 0.0407(11) Uani 1 d . .
C2 C -0.1078(6) 0.1459(5) 0.4233(4) 0.0354(12) Uani 1 d . .
N2 N -0.0204(5) 0.2391(4) 0.4255(3) 0.0391(11) Uani 1 d . .
C3 C -0.0976(6) 0.1578(5) 0.5222(4) 0.0398(13) Uani 1 d . .
C4 C -0.0098(6) 0.2648(5) 0.5815(4) 0.0444(14) Uani 1 d . .
C5 C 0.0398(6) 0.3132(5) 0.5220(4) 0.0416(14) Uani 1 d . .
N6 N 0.1288(5) 0.4154(4) 0.5565(3) 0.0423(11) Uani 1 d . .
C7 C 0.1838(6) 0.4549(5) 0.5006(4) 0.0413(14) Uani 1 d . .
N7 N 0.1614(5) 0.3985(4) 0.4017(3) 0.0396(11) Uani 1 d . .
C8 C 0.2880(6) 0.5635(5) 0.5393(4) 0.0429(14) Uani 1 d . .
C9 C 0.3340(6) 0.5705(5) 0.4612(4) 0.0442(14) Uani 1 d . .
C10 C 0.2512(6) 0.4680(5) 0.3767(4) 0.0394(13) Uani 1 d . .
N11 N 0.2596(5) 0.4496(4) 0.2880(3) 0.0412(11) Uani 1 d . .
C12 C 0.1688(6) 0.3652(5) 0.2109(4) 0.0383(13) Uani 1 d . .
N12 N 0.0651(5) 0.2813(4) 0.2097(3) 0.0361(11) Uani 1 d . .
C13 C 0.1602(6) 0.3554(5) 0.1144(4) 0.0428(14) Uani 1 d . .
C14 C 0.0423(6) 0.2699(5) 0.0570(4) 0.0428(14) Uani 1 d . .
C15 C -0.0142(6) 0.2202(5) 0.1152(4) 0.0382(13) Uani 1 d . .
N16 N -0.1187(5) 0.1270(4) 0.0812(3) 0.0385(11) Uani 1 d . .
C17 C -0.1664(6) 0.0823(4) 0.1352(4) 0.0378(13) Uani 1 d . .
N17 N -0.1205(4) 0.1221(4) 0.2325(3) 0.0354(10) Uani 1 d . .
C18 C -0.2882(6) -0.0166(5) 0.0989(4) 0.0387(13) Uani 1 d . .
C19 C -0.3183(6) -0.0261(5) 0.1792(4) 0.0407(13) Uani 1 d . .
C20 C -0.2107(6) 0.0561(5) 0.2596(4) 0.0384(13) Uani 1 d . .
N21 N -0.1659(6) 0.0792(4) 0.5444(3) 0.0555(14) Uani 1 d . .
C22 C -0.2164(9) -0.0409(6) 0.4774(5) 0.080(2) Uani 1 d . .
H22A H -0.2623(9) -0.0818(6) 0.5082(5) 0.120 Uiso 1 calc R .
H22B H -0.1407(9) -0.0694(6) 0.4576(5) 0.120 Uiso 1 calc R .
H22C H -0.2798(9) -0.0512(6) 0.4221(5) 0.120 Uiso 1 calc R .
C23 C -0.1843(11) 0.1062(8) 0.6407(5) 0.108(4) Uani 1 d . .
H23A H -0.2359(11) 0.0386(8) 0.6418(5) 0.162 Uiso 1 calc R .
H23B H -0.2331(11) 0.1630(8) 0.6599(5) 0.162 Uiso 1 calc R .
H23C H -0.0961(11) 0.1351(8) 0.6844(5) 0.162 Uiso 1 calc R .
N24 N 0.0326(6) 0.3183(5) 0.6842(3) 0.0546(14) Uani 1 d . .
C25 C 0.1799(9) 0.3411(8) 0.7212(5) 0.084(3) Uani 1 d . .
H25A H 0.2004(9) 0.3768(8) 0.7904(5) 0.127 Uiso 1 calc R .
H25B H 0.2316(9) 0.3908(8) 0.6998(5) 0.127 Uiso 1 calc R .
H25C H 0.2040(9) 0.2705(8) 0.6977(5) 0.127 Uiso 1 calc R .
C26 C -0.0171(9) 0.4152(7) 0.7329(5) 0.083(2) Uani 1 d . .
H26A H 0.0158(9) 0.4459(7) 0.8012(5) 0.124 Uiso 1 calc R .
H26B H -0.1158(9) 0.3918(7) 0.7170(5) 0.124 Uiso 1 calc R .
H26C H 0.0155(9) 0.4726(7) 0.7129(5) 0.124 Uiso 1 calc R .
N27 N 0.3360(6) 0.6406(4) 0.6341(4) 0.0589(15) Uani 1 d . .
C28 C 0.2572(8) 0.6487(6) 0.7053(5) 0.069(2) Uani 1 d . .
H28A H 0.3101(8) 0.7082(6) 0.7670(5) 0.103 Uiso 1 calc R .
H28B H 0.2346(8) 0.5773(6) 0.7083(5) 0.103 Uiso 1 calc R .
H28C H 0.1742(8) 0.6659(6) 0.6883(5) 0.103 Uiso 1 calc R .
C29 C 0.4828(7) 0.6921(7) 0.6739(5) 0.081(2) Uani 1 d . .
H29A H 0.4990(7) 0.7440(7) 0.7410(5) 0.121 Uiso 1 calc R .
H29B H 0.5195(7) 0.7330(7) 0.6403(5) 0.121 Uiso 1 calc R .
H29C H 0.5271(7) 0.6335(7) 0.6666(5) 0.121 Uiso 1 calc R .
N30 N 0.4289(6) 0.6591(4) 0.4612(4) 0.0581(15) Uani 1 d . .
C31 C 0.4227(9) 0.7728(6) 0.5113(7) 0.088(3) Uani 1 d . .
H31A H 0.4964(9) 0.8235(6) 0.5037(7) 0.133 Uiso 1 calc R .
H31B H 0.4312(9) 0.7930(6) 0.5784(7) 0.133 Uiso 1 calc R .
H31C H 0.3363(9) 0.7790(6) 0.4856(7) 0.133 Uiso 1 calc R .
C32 C 0.5304(8) 0.6414(6) 0.4064(6) 0.082(2) Uani 1 d . .
H32A H 0.5864(8) 0.7137(6) 0.4162(6) 0.123 Uiso 1 calc R .
H32B H 0.4865(8) 0.5957(6) 0.3394(6) 0.123 Uiso 1 calc R .
H32C H 0.5869(8) 0.6026(6) 0.4267(6) 0.123 Uiso 1 calc R .
N33 N 0.2489(6) 0.4242(5) 0.0878(4) 0.065(2) Uani 1 d . .
C34 C 0.3925(9) 0.4684(9) 0.1340(7) 0.105(3) Uani 1 d . .
H34A H 0.4385(9) 0.5141(9) 0.1069(7) 0.157 Uiso 1 calc R .
H34B H 0.4313(9) 0.4062(9) 0.1241(7) 0.157 Uiso 1 calc R .
H34C H 0.4036(9) 0.5146(9) 0.2018(7) 0.157 Uiso 1 calc R .
C35 C 0.1967(11) 0.4764(10) 0.0363(8) 0.123(4) Uani 1 d . .
H35A H 0.2711(11) 0.5207(10) 0.0236(8) 0.185 Uiso 1 calc R .
H35B H 0.1468(11) 0.5253(10) 0.0735(8) 0.185 Uiso 1 calc R .
H35C H 0.1363(11) 0.4189(10) -0.0236(8) 0.185 Uiso 1 calc R .
N36 N -0.0117(6) 0.2324(5) -0.0400(4) 0.062(2) Uani 1 d . .
C37 C 0.0594(13) 0.1859(13) -0.1072(6) 0.174(7) Uani 1 d . .
H37A H 0.0067(13) 0.1650(13) -0.1701(6) 0.261 Uiso 1 calc R .
H37B H 0.0763(13) 0.1193(13) -0.1048(6) 0.261 Uiso 1 calc R .
H37C H 0.1454(13) 0.2407(13) -0.0942(6) 0.261 Uiso 1 calc R .
C38 C -0.1584(8) 0.1981(10) -0.0772(6) 0.114(4) Uani 1 d . .
H38A H -0.2016(8) 0.2341(10) -0.0260(6) 0.171 Uiso 1 calc R .
H38B H -0.1931(8) 0.1167(10) -0.1036(6) 0.171 Uiso 1 calc R .
H38C H -0.1781(8) 0.2209(10) -0.1267(6) 0.171 Uiso 1 calc R .
N39 N -0.3558(5) -0.0801(4) 0.0048(3) 0.0518(13) Uani 1 d . .
C40 C -0.2884(7) -0.0929(6) -0.0741(4) 0.061(2) Uani 1 d . .
H40A H -0.3541(7) -0.1407(6) -0.1343(4) 0.092 Uiso 1 calc R .
H40B H -0.2159(7) -0.1273(6) -0.0696(4) 0.092 Uiso 1 calc R .
H40C H -0.2507(7) -0.0193(6) -0.0706(4) 0.092 Uiso 1 calc R .
C41 C -0.4970(7) -0.1468(6) -0.0235(5) 0.070(2) Uani 1 d . .
H41A H -0.5259(7) -0.1851(6) -0.0925(5) 0.105 Uiso 1 calc R .
H41B H -0.5532(7) -0.0975(6) 0.0026(5) 0.105 Uiso 1 calc R .
H41C H -0.5061(7) -0.2023(6) 0.0007(5) 0.105 Uiso 1 calc R .
N42 N -0.4305(5) -0.1060(4) 0.1816(4) 0.0529(14) Uani 1 d . .
C43 C -0.4057(11) -0.2083(8) 0.1762(10) 0.128(4) Uani 1 d . .
H43A H -0.4878(11) -0.2563(8) 0.1783(10) 0.192 Uiso 1 calc R .
H43B H -0.3331(11) -0.1904(8) 0.2296(10) 0.192 Uiso 1 calc R .
H43C H -0.3795(11) -0.2475(8) 0.1170(10) 0.192 Uiso 1 calc R .
C44 C -0.5082(8) -0.0592(8) 0.2534(6) 0.087(3) Uani 1 d . .
H44A H -0.5224(8) 0.0097(8) 0.2542(6) 0.130 Uiso 1 calc R .
H44B H -0.4578(8) -0.0425(8) 0.3157(6) 0.130 Uiso 1 calc R .
H44C H -0.5955(8) -0.1138(8) 0.2375(6) 0.130 Uiso 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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
N12 Mn N7 87.7(2) . . ?
N12 Mn N2 160.3(2) . . ?
N7 Mn N2 88.7(2) . . ?
N12 Mn N17 88.8(2) . . ?
N7 Mn N17 159.4(2) . . ?
N2 Mn N17 87.9(2) . . ?
N12 Mn Cl1 101.46(15) . . ?
N7 Mn Cl1 101.5(2) . . ?
N2 Mn Cl1 98.2(2) . . ?
N17 Mn Cl1 99.17(15) . . ?
C2 N1 C20 121.7(5) . . ?
N1 C2 N2 126.9(5) . . ?
N1 C2 C3 122.9(5) . . ?
N2 C2 C3 109.8(5) . . ?
C2 N2 C5 106.5(4) . . ?
C2 N2 Mn 125.2(3) . . ?
C5 N2 Mn 126.1(4) . . ?
N21 C3 C4 129.8(5) . . ?
N21 C3 C2 124.7(5) . . ?
C4 C3 C2 105.4(5) . . ?
C3 C4 C5 107.8(5) . . ?
C3 C4 N24 127.5(5) . . ?
C5 C4 N24 124.6(6) . . ?
N6 C5 N2 126.4(5) . . ?
N6 C5 C4 123.3(5) . . ?
N2 C5 C4 110.3(5) . . ?
C7 N6 C5 122.7(5) . . ?
N6 C7 N7 126.7(5) . . ?
N6 C7 C8 122.3(5) . . ?
N7 C7 C8 110.8(5) . . ?
C7 N7 C10 105.8(4) . . ?
C7 N7 Mn 127.4(4) . . ?
C10 N7 Mn 126.4(3) . . ?
N27 C8 C9 127.0(5) . . ?
N27 C8 C7 126.4(6) . . ?
C9 C8 C7 106.5(5) . . ?
N30 C9 C8 128.1(5) . . ?
N30 C9 C10 126.0(5) . . ?
C8 C9 C10 105.6(5) . . ?
N11 C10 N7 126.2(5) . . ?
N11 C10 C9 122.5(5) . . ?
N7 C10 C9 111.2(5) . . ?
C10 N11 C12 122.0(5) . . ?
N11 C12 N12 126.8(5) . . ?
N11 C12 C13 123.1(5) . . ?
N12 C12 C13 109.9(5) . . ?
C12 N12 C15 106.9(4) . . ?
C12 N12 Mn 126.0(3) . . ?
C15 N12 Mn 126.8(4) . . ?
C14 C13 N33 127.2(5) . . ?
C14 C13 C12 106.5(5) . . ?
N33 C13 C12 126.2(5) . . ?
C13 C14 N36 127.7(5) . . ?
C13 C14 C15 107.4(5) . . ?
N36 C14 C15 124.9(5) . . ?
N16 C15 N12 126.5(5) . . ?
N16 C15 C14 124.3(5) . . ?
N12 C15 C14 109.1(5) . . ?
C17 N16 C15 123.1(4) . . ?
N16 C17 N17 127.3(5) . . ?
N16 C17 C18 123.1(5) . . ?
N17 C17 C18 109.4(5) . . ?
C17 N17 C20 106.7(4) . . ?
C17 N17 Mn 126.8(4) . . ?
C20 N17 Mn 126.5(3) . . ?
N39 C18 C19 129.4(5) . . ?
N39 C18 C17 124.8(5) . . ?
C19 C18 C17 105.7(4) . . ?
C18 C19 N42 127.0(5) . . ?
C18 C19 C20 107.1(5) . . ?
N42 C19 C20 125.9(5) . . ?
N1 C20 N17 126.2(5) . . ?
N1 C20 C19 122.9(5) . . ?
N17 C20 C19 110.8(4) . . ?
C3 N21 C22 123.3(5) . . ?
C3 N21 C23 122.2(6) . . ?
C22 N21 C23 114.2(6) . . ?
C4 N24 C26 114.7(5) . . ?
C4 N24 C25 114.3(5) . . ?
C26 N24 C25 112.4(6) . . ?
C8 N27 C28 123.1(5) . . ?
C8 N27 C29 120.1(6) . . ?
C28 N27 C29 113.9(5) . . ?
C9 N30 C31 120.6(6) . . ?
C9 N30 C32 122.3(5) . . ?
C31 N30 C32 117.0(6) . . ?
C13 N33 C35 119.9(6) . . ?
C13 N33 C34 120.5(5) . . ?
C35 N33 C34 117.4(6) . . ?
C37 N36 C14 120.9(7) . . ?
C37 N36 C38 114.1(7) . . ?
C14 N36 C38 120.5(6) . . ?
C18 N39 C41 122.0(5) . . ?
C18 N39 C40 122.8(5) . . ?
C41 N39 C40 115.1(5) . . ?
C43 N42 C19 116.1(6) . . ?
C43 N42 C44 112.6(7) . . ?
C19 N42 C44 115.9(5) . . ?
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
Mn N12 1.940(4) . ?
Mn N7 1.941(5) . ?
Mn N2 1.942(5) . ?
Mn N17 1.956(5) . ?
Mn Cl1 2.395(2) . ?
N1 C2 1.317(7) . ?
N1 C20 1.347(7) . ?
C2 N2 1.365(7) . ?
C2 C3 1.479(7) . ?
N2 C5 1.390(7) . ?
C3 N21 1.335(7) . ?
C3 C4 1.376(8) . ?
C4 C5 1.426(8) . ?
C4 N24 1.428(7) . ?
C5 N6 1.324(7) . ?
N6 C7 1.321(7) . ?
C7 N7 1.378(7) . ?
C7 C8 1.449(8) . ?
N7 C10 1.380(7) . ?
C8 N27 1.364(7) . ?
C8 C9 1.394(8) . ?
C9 N30 1.370(8) . ?
C9 C10 1.450(7) . ?
C10 N11 1.324(7) . ?
N11 C12 1.329(7) . ?
C12 N12 1.370(7) . ?
C12 C13 1.454(7) . ?
N12 C15 1.397(7) . ?
C13 C14 1.376(8) . ?
C13 N33 1.383(7) . ?
C14 N36 1.386(7) . ?
C14 C15 1.444(7) . ?
C15 N16 1.323(7) . ?
N16 C17 1.309(7) . ?
C17 N17 1.372(6) . ?
C17 C18 1.469(7) . ?
N17 C20 1.373(7) . ?
C18 N39 1.361(7) . ?
C18 C19 1.381(7) . ?
C19 N42 1.416(7) . ?
C19 C20 1.424(7) . ?
N21 C22 1.445(9) . ?
N21 C23 1.445(8) . ?
N24 C26 1.440(9) . ?
N24 C25 1.466(9) . ?
N27 C28 1.434(8) . ?
N27 C29 1.452(9) . ?
N30 C31 1.416(9) . ?
N30 C32 1.419(9) . ?
N33 C35 1.397(10) . ?
N33 C34 1.435(10) . ?
N36 C37 1.360(10) . ?
N36 C38 1.443(9) . ?
N39 C41 1.437(8) . ?
N39 C40 1.452(8) . ?
N42 C43 1.417(10) . ?
N42 C44 1.456(9) . ?
