#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:44:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178913 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/42/4114205.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_4114205
loop_
_publ_author_name
'Sankar Prasad Rath'
'Richard Koerner'
'Marilyn M. Olmstead'
'Alan L. Balch'
_publ_section_title
;
 Reversible Binding of Nitric Oxide and Carbon-Carbon Bond Formation in a
 Meso-hydroxylated Heme
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11798
_journal_page_last               11799
_journal_paper_doi               10.1021/ja035032b
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C87 H101 Fe2 N13 O4'
_chemical_formula_weight         1504.51
_chemical_name_common            '[Fe(OEPO)(NO)(pyridine)]₂^.^pyridine'
_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-97
_cell_angle_alpha                102.930(4)
_cell_angle_beta                 96.721(7)
_cell_angle_gamma                102.373(11)
_cell_formula_units_Z            1
_cell_length_a                   10.582(2)
_cell_length_b                   13.246(3)
_cell_length_c                   14.854(3)
_cell_measurement_reflns_used    854
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      2.6
_cell_volume                     1952.2(7)
_computing_cell_refinement       'SAINT 6.22 (Bruker, 2002)'
_computing_data_collection       'SMART 5.054 (Bruker, 2002)'
_computing_data_reduction        'SAINT 6.22 (Bruker, 2002)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_av_sigmaI/netI    0.108
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18285
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       plate
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         9536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0554
_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)+(0.0498P)²+0.3971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                5682
_reflns_number_total             9536
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja035032bsi20030306_065457.cif
_cod_data_source_block           sr18y
_cod_database_code               4114205
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_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
Fe Fe 1.00513(4) 1.16550(3) 0.33467(3) 0.01579(11) Uani 1 1 d . . .
O1 O 1.2451(2) 1.30986(18) 0.13615(15) 0.0321(5) Uani 1 1 d . . .
O2 O 1.2492(2) 1.14010(17) 0.30468(15) 0.0269(5) Uani 1 1 d . . .
N1 N 0.9836(2) 1.13550(18) 0.19642(16) 0.0166(5) Uani 1 1 d . . .
N2 N 1.0991(2) 1.31464(18) 0.34258(15) 0.0166(5) Uani 1 1 d . . .
N3 N 0.9972(2) 1.20300(17) 0.47254(16) 0.0162(5) Uani 1 1 d . . .
N4 N 0.8893(2) 1.02094(18) 0.32624(15) 0.0155(5) Uani 1 1 d . . .
N5 N 1.1543(2) 1.12931(18) 0.34084(16) 0.0176(5) Uani 1 1 d . . .
N6 N 0.8082(2) 1.21162(18) 0.30783(16) 0.0201(5) Uani 1 1 d . . .
C1 C 0.8878(3) 1.0556(2) 0.1325(2) 0.0192(6) Uani 1 1 d . . .
C2 C 0.8896(3) 1.0694(2) 0.0401(2) 0.0211(6) Uani 1 1 d . . .
C3 C 0.9913(3) 1.1570(2) 0.0473(2) 0.0223(6) Uani 1 1 d . . .
C4 C 1.0474(3) 1.1940(2) 0.14415(19) 0.0190(6) Uani 1 1 d . . .
C5 C 1.1623(3) 1.2852(2) 0.1849(2) 0.0208(6) Uani 1 1 d . . .
C6 C 1.1686(3) 1.3501(2) 0.27887(19) 0.0186(6) Uani 1 1 d . . .
C7 C 1.2395(3) 1.4590(2) 0.3139(2) 0.0186(6) Uani 1 1 d . . .
C8 C 1.2117(3) 1.4921(2) 0.4030(2) 0.0196(6) Uani 1 1 d . . .
C9 C 1.1273(3) 1.4012(2) 0.4203(2) 0.0183(6) Uani 1 1 d . . .
C10 C 1.0844(3) 1.3959(2) 0.5053(2) 0.0199(6) Uani 1 1 d . . .
H10 H 1.0984 1.4621 0.5507 0.024 Uiso 1 1 calc R . .
C11 C 1.0248(3) 1.3066(2) 0.5308(2) 0.0185(6) Uani 1 1 d . . .
C12 C 0.9962(3) 1.3025(2) 0.6220(2) 0.0192(6) Uani 1 1 d . . .
C13 C 0.9561(3) 1.1965(2) 0.62019(19) 0.0175(6) Uani 1 1 d . . .
C14 C 0.9587(3) 1.1381(2) 0.52694(19) 0.0169(6) Uani 1 1 d . . .
C15 C 0.9321(3) 1.0180(2) 0.49404(19) 0.0175(6) Uani 1 1 d . . .
H15 H 0.8758 0.9866 0.5354 0.021 Uiso 1 1 calc R . .
C16 C 0.8603(3) 0.9745(2) 0.39534(19) 0.0163(6) Uani 1 1 d . . .
C17 C 0.7592(3) 0.8771(2) 0.3615(2) 0.0186(6) Uani 1 1 d . . .
C18 C 0.7275(3) 0.8633(2) 0.2668(2) 0.0187(6) Uani 1 1 d . . .
C19 C 0.8078(3) 0.9526(2) 0.24486(19) 0.0171(6) Uani 1 1 d . . .
C20 C 0.8079(3) 0.9719(2) 0.1568(2) 0.0191(6) Uani 1 1 d . . .
H20 H 0.7455 0.9215 0.1071 0.023 Uiso 1 1 calc R . .
C21 C 0.7934(3) 1.0025(2) -0.0454(2) 0.0249(7) Uani 1 1 d . . .
H21A H 0.7693 0.9276 -0.0407 0.030 Uiso 1 1 calc R . .
H21B H 0.8353 1.0033 -0.1015 0.030 Uiso 1 1 calc R . .
C22 C 0.6692(3) 1.0429(3) -0.0570(3) 0.0400(9) Uani 1 1 d . . .
H22A H 0.6093 0.9977 -0.1139 0.060 Uiso 1 1 calc R . .
H22B H 0.6927 1.1168 -0.0621 0.060 Uiso 1 1 calc R . .
H22C H 0.6260 1.0400 -0.0025 0.060 Uiso 1 1 calc R . .
C23 C 1.0280(3) 1.2087(2) -0.0299(2) 0.0269(7) Uani 1 1 d . . .
H23A H 0.9877 1.1578 -0.0914 0.032 Uiso 1 1 calc R . .
H23B H 1.1245 1.2248 -0.0261 0.032 Uiso 1 1 calc R . .
C24 C 0.9831(4) 1.3115(3) -0.0239(2) 0.0356(8) Uani 1 1 d . . .
H24A H 1.0106 1.3431 -0.0744 0.053 Uiso 1 1 calc R . .
H24B H 1.0226 1.3621 0.0369 0.053 Uiso 1 1 calc R . .
H24C H 0.8872 1.2954 -0.0304 0.053 Uiso 1 1 calc R . .
C25 C 1.3243(3) 1.5260(2) 0.2635(2) 0.0229(7) Uani 1 1 d . . .
H25A H 1.3284 1.6023 0.2906 0.027 Uiso 1 1 calc R . .
H25B H 1.2829 1.5074 0.1967 0.027 Uiso 1 1 calc R . .
C26 C 1.4633(3) 1.5112(2) 0.2695(2) 0.0279(7) Uani 1 1 d . . .
H26A H 1.5100 1.5497 0.2292 0.042 Uiso 1 1 calc R . .
H26B H 1.4600 1.4349 0.2486 0.042 Uiso 1 1 calc R . .
H26C H 1.5094 1.5395 0.3345 0.042 Uiso 1 1 calc R . .
C27 C 1.2681(3) 1.5979(2) 0.4727(2) 0.0249(7) Uani 1 1 d . . .
H27A H 1.2041 1.6128 0.5143 0.030 Uiso 1 1 calc R . .
H27B H 1.2836 1.6549 0.4390 0.030 Uiso 1 1 calc R . .
C28 C 1.3967(4) 1.6000(3) 0.5319(2) 0.0388(9) Uani 1 1 d . . .
H28A H 1.4311 1.6704 0.5763 0.058 Uiso 1 1 calc R . .
H28B H 1.4606 1.5861 0.4909 0.058 Uiso 1 1 calc R . .
H28C H 1.3812 1.5449 0.5664 0.058 Uiso 1 1 calc R . .
C29 C 1.0181(3) 1.3971(2) 0.7054(2) 0.0242(7) Uani 1 1 d . . .
H29A H 0.9504 1.3822 0.7446 0.029 Uiso 1 1 calc R . .
H29B H 1.0079 1.4605 0.6832 0.029 Uiso 1 1 calc R . .
C30 C 1.1527(3) 1.4219(3) 0.7645(2) 0.0323(8) Uani 1 1 d . . .
H30A H 1.1613 1.4818 0.8192 0.049 Uiso 1 1 calc R . .
H30B H 1.2200 1.4411 0.7271 0.049 Uiso 1 1 calc R . .
H30C H 1.1640 1.3589 0.7856 0.049 Uiso 1 1 calc R . .
C31 C 0.9142(3) 1.1509(2) 0.6987(2) 0.0213(6) Uani 1 1 d . . .
H31A H 0.9641 1.1991 0.7590 0.026 Uiso 1 1 calc R . .
H31B H 0.9359 1.0809 0.6924 0.026 Uiso 1 1 calc R . .
C32 C 0.7681(3) 1.1361(3) 0.7002(3) 0.0423(10) Uani 1 1 d . . .
H32A H 0.7462 1.1079 0.7535 0.064 Uiso 1 1 calc R . .
H32B H 0.7180 1.0858 0.6417 0.064 Uiso 1 1 calc R . .
H32C H 0.7458 1.2052 0.7062 0.064 Uiso 1 1 calc R . .
C33 C 0.6962(3) 0.8092(2) 0.4206(2) 0.0227(6) Uani 1 1 d . . .
H33A H 0.7643 0.8066 0.4712 0.027 Uiso 1 1 calc R . .
H33B H 0.6587 0.7353 0.3812 0.027 Uiso 1 1 calc R . .
C34 C 0.5882(3) 0.8511(3) 0.4640(3) 0.0421(9) Uani 1 1 d . . .
H34A H 0.5535 0.8066 0.5044 0.063 Uiso 1 1 calc R . .
H34B H 0.5173 0.8486 0.4142 0.063 Uiso 1 1 calc R . .
H34C H 0.6241 0.9251 0.5014 0.063 Uiso 1 1 calc R . .
C35 C 0.6279(3) 0.7741(2) 0.1974(2) 0.0234(7) Uani 1 1 d . . .
H35A H 0.6605 0.7599 0.1372 0.028 Uiso 1 1 calc R . .
H35B H 0.6187 0.7086 0.2203 0.028 Uiso 1 1 calc R . .
C36 C 0.4957(4) 0.7962(4) 0.1803(3) 0.0627(13) Uani 1 1 d . . .
H36A H 0.4362 0.7355 0.1333 0.094 Uiso 1 1 calc R . .
H36B H 0.5037 0.8609 0.1575 0.094 Uiso 1 1 calc R . .
H36C H 0.4606 0.8068 0.2390 0.094 Uiso 1 1 calc R . .
C37 C 0.7942(3) 1.2743(2) 0.2501(2) 0.0248(7) Uani 1 1 d . . .
H37 H 0.8710 1.3152 0.2358 0.030 Uiso 1 1 calc R . .
C38 C 0.6734(3) 1.2826(3) 0.2102(2) 0.0289(7) Uani 1 1 d . . .
H38 H 0.6678 1.3287 0.1701 0.035 Uiso 1 1 calc R . .
C39 C 0.5604(3) 1.2224(3) 0.2296(2) 0.0297(7) Uani 1 1 d . . .
H39 H 0.4759 1.2250 0.2020 0.036 Uiso 1 1 calc R . .
C40 C 0.5740(3) 1.1587(2) 0.2899(2) 0.0264(7) Uani 1 1 d . . .
H40 H 0.4988 1.1168 0.3052 0.032 Uiso 1 1 calc R . .
C41 C 0.6976(3) 1.1566(2) 0.3276(2) 0.0220(6) Uani 1 1 d . . .
H41 H 0.7055 1.1137 0.3704 0.026 Uiso 1 1 calc R . .
N7 N 0.6123(3) 0.5538(3) -0.0134(3) 0.0361(14) Uiso 0.50 1 d PG A -1
C42 C 0.5784(4) 0.4629(4) 0.0184(4) 0.0388(17) Uiso 0.50 1 d PG A -1
H42 H 0.6428 0.4267 0.0343 0.047 Uiso 0.50 1 d PG A -1
C43 C 0.4499(5) 0.4260(3) 0.0264(4) 0.0398(18) Uiso 0.50 1 d PG A -1
H43 H 0.4238 0.3637 0.0481 0.048 Uiso 0.50 1 d PG A -1
C44 C 0.3592(4) 0.4804(4) 0.0027(4) 0.0417(19) Uiso 0.50 1 d PG A -1
H44 H 0.2697 0.4564 0.0077 0.050 Uiso 0.50 1 d PG A -1
C45 C 0.4009(4) 0.5702(3) -0.0283(3) 0.0289(15) Uiso 0.50 1 d PG A -1
H45 H 0.3380 0.6074 -0.0446 0.035 Uiso 0.50 1 d PG A -1
C46 C 0.5259(4) 0.6079(3) -0.0368(3) 0.0280(14) Uiso 0.50 1 d PG A -1
H46 H 0.5518 0.6702 -0.0585 0.034 Uiso 0.50 1 d PG A -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'
Fe Fe 0.3463 0.8444 '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_3
N5 Fe N1 91.27(10) .
N5 Fe N2 89.88(10) .
N1 Fe N2 88.70(9) .
N5 Fe N4 97.31(10) .
N1 Fe N4 91.29(9) .
N2 Fe N4 172.81(9) .
N5 Fe N3 98.63(10) .
N1 Fe N3 170.09(9) .
N2 Fe N3 91.25(9) .
N4 Fe N3 87.52(9) .
N5 Fe N6 173.19(10) .
N1 Fe N6 81.98(9) .
N2 Fe N6 89.05(9) .
N4 Fe N6 83.83(9) .
N3 Fe N6 88.11(9) .
C4 N1 C1 104.9(2) .
C4 N1 Fe 128.28(19) .
C1 N1 Fe 126.39(18) .
C6 N2 C9 105.0(2) .
C6 N2 Fe 127.27(18) .
C9 N2 Fe 126.91(18) .
C14 N3 C11 105.3(2) .
C14 N3 Fe 129.04(19) .
C11 N3 Fe 125.60(18) .
C16 N4 C19 105.2(2) .
C16 N4 Fe 129.17(19) .
C19 N4 Fe 125.21(18) .
O2 N5 Fe 138.3(2) .
C37 N6 C41 116.7(3) .
C37 N6 Fe 119.57(19) .
C41 N6 Fe 121.5(2) .
N1 C1 C20 123.3(3) .
N1 C1 C2 110.4(2) .
C20 C1 C2 126.3(3) .
C3 C2 C1 106.7(3) .
C3 C2 C21 128.3(3) .
C1 C2 C21 124.9(3) .
C2 C3 C4 105.5(3) .
C2 C3 C23 127.2(3) .
C4 C3 C23 127.0(3) .
N1 C4 C3 112.3(2) .
N1 C4 C5 122.7(2) .
C3 C4 C5 124.9(3) .
O1 C5 C6 121.5(3) .
O1 C5 C4 119.6(3) .
C6 C5 C4 118.6(2) .
N2 C6 C7 111.8(2) .
N2 C6 C5 123.2(3) .
C7 C6 C5 124.9(3) .
C8 C7 C6 106.1(2) .
C8 C7 C25 126.8(3) .
C6 C7 C25 127.1(3) .
C7 C8 C9 106.5(2) .
C7 C8 C27 127.7(3) .
C9 C8 C27 125.6(3) .
N2 C9 C10 123.4(3) .
N2 C9 C8 110.7(2) .
C10 C9 C8 125.8(3) .
C11 C10 C9 127.8(3) .
C10 C11 N3 123.4(3) .
C10 C11 C12 126.3(3) .
N3 C11 C12 109.9(2) .
C13 C12 C11 106.7(2) .
C13 C12 C29 127.2(3) .
C11 C12 C29 125.9(3) .
C12 C13 C14 106.0(2) .
C12 C13 C31 127.0(3) .
C14 C13 C31 127.0(3) .
N3 C14 C13 112.1(2) .
N3 C14 C15 122.7(2) .
C13 C14 C15 125.0(2) .
C16 C15 C14 112.9(2) .
C16 C15 C15 110.6(3) 2_776
C14 C15 C15 109.9(3) 2_776
N4 C16 C17 111.9(2) .
N4 C16 C15 122.8(2) .
C17 C16 C15 125.2(3) .
C18 C17 C16 106.1(2) .
C18 C17 C33 127.8(3) .
C16 C17 C33 126.0(3) .
C17 C18 C19 106.7(2) .
C17 C18 C35 128.2(3) .
C19 C18 C35 125.1(3) .
C20 C19 N4 123.5(3) .
C20 C19 C18 126.5(3) .
N4 C19 C18 110.1(2) .
C19 C20 C1 128.0(3) .
C2 C21 C22 111.9(3) .
C3 C23 C24 112.2(3) .
C7 C25 C26 113.3(2) .
C8 C27 C28 111.6(2) .
C12 C29 C30 112.2(2) .
C13 C31 C32 112.7(3) .
C17 C33 C34 112.5(3) .
C36 C35 C18 113.8(3) .
N6 C37 C38 123.2(3) .
C37 C38 C39 118.9(3) .
C40 C39 C38 118.2(3) .
C41 C40 C39 119.0(3) .
N6 C41 C40 123.9(3) .
C46 N7 C42 123.3 .
C43 C42 N7 118.6 .
C42 C43 C44 119.2 .
C45 C44 C43 118.6 .
C46 C45 C44 123.4 .
N7 C46 C45 116.9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe N5 1.744(2) .
Fe N1 1.978(2) .
Fe N2 1.983(2) .
Fe N4 2.009(2) .
Fe N3 2.012(2) .
Fe N6 2.310(2) .
O1 C5 1.237(3) .
O2 N5 1.190(3) .
N1 C4 1.352(4) .
N1 C1 1.384(4) .
N2 C6 1.368(3) .
N2 C9 1.384(3) .
N3 C14 1.341(3) .
N3 C11 1.398(3) .
N4 C16 1.342(3) .
N4 C19 1.398(3) .
N6 C37 1.337(4) .
N6 C41 1.341(4) .
C1 C20 1.387(4) .
C1 C2 1.426(4) .
C2 C3 1.378(4) .
C2 C21 1.497(4) .
C3 C4 1.423(4) .
C3 C23 1.509(4) .
C4 C5 1.475(4) .
C5 C6 1.452(4) .
C6 C7 1.423(4) .
C7 C8 1.384(4) .
C7 C25 1.505(4) .
C8 C9 1.430(4) .
C8 C27 1.497(4) .
C9 C10 1.403(4) .
C10 C11 1.370(4) .
C11 C12 1.432(4) .
C12 C13 1.370(4) .
C12 C29 1.508(4) .
C13 C14 1.434(4) .
C13 C31 1.497(4) .
C14 C15 1.509(4) .
C15 C16 1.494(4) .
C15 C15 1.610(5) 2_776
C16 C17 1.433(4) .
C17 C18 1.369(4) .
C17 C33 1.502(4) .
C18 C19 1.427(4) .
C18 C35 1.495(4) .
C19 C20 1.387(4) .
C21 C22 1.528(4) .
C23 C24 1.523(4) .
C25 C26 1.520(4) .
C27 C28 1.523(5) .
C29 C30 1.511(4) .
C31 C32 1.520(4) .
C33 C34 1.522(4) .
C35 C36 1.494(5) .
C37 C38 1.382(4) .
C38 C39 1.387(4) .
C39 C40 1.377(5) .
C40 C41 1.370(4) .
N7 C46 1.3377 .
N7 C42 1.3823 .
C42 C43 1.3718 .
C43 C44 1.3764 .
C44 C45 1.3743 .
C45 C46 1.3410 .
