#------------------------------------------------------------------------------
#$Date: 2018-09-09 00:00:25 +0300 (Sun, 09 Sep 2018) $
#$Revision: 210591 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/48/7104818.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_7104818
loop_
_publ_author_name
'Wörl, Stefan'
'Hellwinkel, Dieter'
'Pritzkow, Hans'
'Krämer, Roland'
_publ_section_title
;
 Redox-triggered on/off coordination of a bridgehead nitrogen donor in a
 tripodal iron complex
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   19
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2506
_journal_page_last               2507
_journal_paper_doi               10.1039/b307277k
_journal_year                    2003
_chemical_formula_moiety         'C42 H24 Fe2 N2 O12, 2(C6 H16 N), 2(C2H3N)'
_chemical_formula_sum            'C58 H62 Fe2 N6 O12'
_chemical_formula_weight         1146.84
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.2450(10)
_cell_angle_beta                 110.6550(10)
_cell_angle_gamma                113.0040(10)
_cell_formula_units_Z            1
_cell_length_a                   10.5263(6)
_cell_length_b                   11.9071(7)
_cell_length_c                   12.9073(7)
_cell_measurement_temperature    103(2)
_cell_volume                     1343.13(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20922
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         32.04
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         8868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0474
_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)+(0.0512P)²+1.5710P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                7111
_reflns_number_total             8868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307277k.txt
_cod_data_source_block           sw31
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104818
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
Fe1 Fe 0.33591(3) 0.32198(2) 0.86593(2) 0.01131(7) Uani 1 1 d . . .
O5 O 0.34372(14) 0.45762(12) 0.97553(11) 0.0126(2) Uani 1 1 d . . .
O6 O 0.46132(15) 0.66762(12) 1.01914(12) 0.0167(3) Uani 1 1 d . . .
O3 O 0.20660(14) 0.13934(12) 0.82402(12) 0.0143(2) Uani 1 1 d . . .
O4 O -0.00096(17) -0.03146(13) 0.80211(14) 0.0217(3) Uani 1 1 d . . .
O1 O 0.37557(15) 0.38281(13) 0.73528(12) 0.0166(3) Uani 1 1 d . . .
O2 O 0.32307(16) 0.42068(13) 0.56366(12) 0.0176(3) Uani 1 1 d . . .
N1 N 0.09641(16) 0.32707(13) 0.76225(13) 0.0101(3) Uani 1 1 d . . .
N2 N 0.41598(18) 0.34928(15) 0.31768(14) 0.0143(3) Uani 1 1 d . . .
C1 C 0.03395(19) 0.24002(16) 0.65027(15) 0.0106(3) Uani 1 1 d . . .
C2 C 0.12237(19) 0.25954(16) 0.58692(15) 0.0108(3) Uani 1 1 d . . .
C3 C 0.0578(2) 0.17946(17) 0.47685(16) 0.0134(3) Uani 1 1 d . . .
C4 C -0.0882(2) 0.07931(17) 0.43075(17) 0.0156(3) Uani 1 1 d . . .
C5 C -0.1733(2) 0.06103(18) 0.49442(17) 0.0167(3) Uani 1 1 d . . .
C6 C -0.1140(2) 0.14157(17) 0.60287(16) 0.0138(3) Uani 1 1 d . . .
C7 C 0.2840(2) 0.36246(16) 0.63204(16) 0.0130(3) Uani 1 1 d . . .
C8 C 0.02285(18) 0.28043(16) 0.83656(15) 0.0108(3) Uani 1 1 d . . .
C9 C 0.01483(19) 0.16809(16) 0.86735(16) 0.0117(3) Uani 1 1 d . . .
C10 C -0.0544(2) 0.12896(18) 0.94119(17) 0.0152(3) Uani 1 1 d . . .
C11 C -0.1124(2) 0.19750(19) 0.98577(18) 0.0178(4) Uani 1 1 d . . .
C12 C -0.1068(2) 0.30620(18) 0.95274(18) 0.0170(3) Uani 1 1 d . . .
C13 C -0.0417(2) 0.34641(17) 0.87756(17) 0.0140(3) Uani 1 1 d . . .
C14 C 0.0750(2) 0.08397(16) 0.82693(16) 0.0133(3) Uani 1 1 d . . .
C15 C 0.12176(18) 0.45539(16) 0.75609(15) 0.0102(3) Uani 1 1 d . . .
C16 C 0.23743(18) 0.56345(16) 0.84574(15) 0.0105(3) Uani 1 1 d . . .
C17 C 0.2485(2) 0.68277(17) 0.83393(16) 0.0134(3) Uani 1 1 d . . .
C18 C 0.1488(2) 0.69640(18) 0.73753(17) 0.0162(3) Uani 1 1 d . . .
C19 C 0.0363(2) 0.58962(18) 0.64886(17) 0.0165(3) Uani 1 1 d . . .
C20 C 0.0237(2) 0.47063(17) 0.65844(16) 0.0141(3) Uani 1 1 d . . .
C21 C 0.35463(19) 0.56203(16) 0.95401(15) 0.0112(3) Uani 1 1 d . . .
C22 C 0.4327(2) 0.2678(2) 0.39967(19) 0.0205(4) Uani 1 1 d . . .
C23 C 0.5884(3) 0.2721(3) 0.4459(3) 0.0368(6) Uani 1 1 d . . .
C24 C 0.4446(2) 0.31511(19) 0.21556(19) 0.0183(4) Uani 1 1 d . . .
C25 C 0.3388(3) 0.1808(2) 0.1426(2) 0.0228(4) Uani 1 1 d . . .
C26 C 0.2649(2) 0.35166(19) 0.28568(18) 0.0165(3) Uani 1 1 d . . .
C27 C 0.2481(3) 0.4447(2) 0.2162(2) 0.0260(4) Uani 1 1 d . . .
N3 N -0.5727(6) -0.0421(5) 0.3458(5) 0.0497(14) Uiso 0.530(5) 1 d P A 1
C28 C -0.5397(6) -0.0635(5) 0.2748(5) 0.0365(12) Uiso 0.530(5) 1 d P A 1
C29 C -0.4895(7) -0.0739(6) 0.1799(6) 0.0408(13) Uiso 0.530(5) 1 d P A 1
H29A H -0.5156 -0.0218 0.1298 0.096(15) Uiso 0.530(5) 1 calc PR A 1
H29B H -0.5412 -0.1624 0.1350 0.096(15) Uiso 0.530(5) 1 calc PR A 1
H29C H -0.3790 -0.0443 0.2133 0.096(15) Uiso 0.530(5) 1 calc PR A 1
N4 N -0.4658(10) -0.0054(8) 0.0597(7) 0.075(2) Uiso 0.470(5) 1 d P . 2
C30 C -0.4802(8) -0.0508(7) 0.1288(7) 0.0431(15) Uiso 0.470(5) 1 d P A 2
C31 C -0.4977(7) -0.1187(6) 0.2145(6) 0.0357(13) Uiso 0.470(5) 1 d P A 2
H31A H -0.5710 -0.2078 0.1763 0.096(15) Uiso 0.470(5) 1 calc PR A 2
H31B H -0.5350 -0.0814 0.2608 0.096(15) Uiso 0.470(5) 1 calc PR A 2
H31C H -0.3991 -0.1127 0.2644 0.096(15) Uiso 0.470(5) 1 calc PR A 2
H2N H 0.488(3) 0.429(3) 0.357(2) 0.023(7) Uiso 1 1 d . . .
H3 H 0.116(3) 0.192(2) 0.434(2) 0.017(6) Uiso 1 1 d . . .
H4 H -0.124(3) 0.022(2) 0.358(2) 0.016(6) Uiso 1 1 d . . .
H5 H -0.274(3) -0.006(3) 0.467(2) 0.026(7) Uiso 1 1 d . . .
H6 H -0.174(3) 0.130(3) 0.645(2) 0.025(7) Uiso 1 1 d . . .
H10 H -0.064(3) 0.052(3) 0.958(2) 0.023(7) Uiso 1 1 d . . .
H11 H -0.155(3) 0.168(3) 1.039(2) 0.022(6) Uiso 1 1 d . . .
H12 H -0.146(3) 0.355(3) 0.983(2) 0.022(7) Uiso 1 1 d . . .
H13 H -0.041(3) 0.419(2) 0.856(2) 0.019(6) Uiso 1 1 d . . .
H17 H 0.329(3) 0.753(2) 0.897(2) 0.011(5) Uiso 1 1 d . . .
H18 H 0.155(3) 0.777(2) 0.733(2) 0.020(6) Uiso 1 1 d . . .
H19 H -0.036(3) 0.595(3) 0.582(3) 0.028(7) Uiso 1 1 d . . .
H20 H -0.054(3) 0.399(2) 0.597(2) 0.012(5) Uiso 1 1 d . . .
H22A H 0.415(3) 0.298(2) 0.456(2) 0.019(6) Uiso 1 1 d . . .
H22B H 0.352(3) 0.185(3) 0.362(2) 0.022(7) Uiso 1 1 d . . .
H23A H 0.598(4) 0.224(3) 0.507(3) 0.048(10) Uiso 1 1 d . . .
H23B H 0.603(4) 0.232(3) 0.385(3) 0.042(9) Uiso 1 1 d . . .
H23C H 0.667(5) 0.359(5) 0.481(4) 0.082(14) Uiso 1 1 d . . .
H24A H 0.553(3) 0.332(3) 0.250(2) 0.026(7) Uiso 1 1 d . . .
H24B H 0.433(3) 0.376(2) 0.175(2) 0.019(6) Uiso 1 1 d . . .
H25A H 0.358(3) 0.162(3) 0.076(3) 0.030(7) Uiso 1 1 d . . .
H25B H 0.239(4) 0.163(3) 0.112(3) 0.032(8) Uiso 1 1 d . . .
H25C H 0.352(3) 0.118(3) 0.177(3) 0.035(8) Uiso 1 1 d . . .
H26A H 0.261(3) 0.376(2) 0.358(2) 0.012(6) Uiso 1 1 d . . .
H26B H 0.188(3) 0.269(3) 0.247(2) 0.023(7) Uiso 1 1 d . . .
H27A H 0.158(3) 0.447(3) 0.212(3) 0.031(8) Uiso 1 1 d . . .
H27B H 0.334(4) 0.526(3) 0.256(3) 0.039(8) Uiso 1 1 d . . .
H27C H 0.243(4) 0.423(3) 0.145(3) 0.045(9) Uiso 1 1 d . . .
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Fe1 O5 127.85(5) . . ?
O3 Fe1 O1 112.79(6) . . ?
O5 Fe1 O1 111.49(6) . . ?
O3 Fe1 O6 99.60(5) . 2_667 ?
O5 Fe1 O6 93.04(5) . 2_667 ?
O1 Fe1 O6 106.38(6) . 2_667 ?
O3 Fe1 N1 83.64(5) . . ?
O5 Fe1 N1 77.26(5) . . ?
O1 Fe1 N1 81.18(5) . . ?
O6 Fe1 N1 169.53(5) 2_667 . ?
C21 O5 Fe1 121.89(12) . . ?
C21 O6 Fe1 119.76(11) . 2_667 ?
C14 O3 Fe1 126.22(11) . . ?
C7 O1 Fe1 130.46(12) . . ?
C8 N1 C1 115.56(13) . . ?
C8 N1 C15 113.95(13) . . ?
C1 N1 C15 113.04(14) . . ?
C8 N1 Fe1 98.47(10) . . ?
C1 N1 Fe1 103.22(10) . . ?
C15 N1 Fe1 110.95(10) . . ?
C24 N2 C26 113.60(15) . . ?
C24 N2 C22 113.64(15) . . ?
C26 N2 C22 109.74(14) . . ?
C24 N2 H2N 106.5(18) . . ?
C26 N2 H2N 106.1(17) . . ?
C22 N2 H2N 106.6(18) . . ?
C6 C1 C2 119.76(16) . . ?
C6 C1 N1 120.92(15) . . ?
C2 C1 N1 119.26(15) . . ?
C3 C2 C1 118.65(16) . . ?
C3 C2 C7 118.00(15) . . ?
C1 C2 C7 123.35(16) . . ?
C4 C3 C2 121.59(17) . . ?
C4 C3 H3 119.2(16) . . ?
C2 C3 H3 119.2(16) . . ?
C5 C4 C3 118.99(18) . . ?
C5 C4 H4 122.2(15) . . ?
C3 C4 H4 118.7(15) . . ?
C4 C5 C6 120.78(17) . . ?
C4 C5 H5 122.7(17) . . ?
C6 C5 H5 116.6(17) . . ?
C5 C6 C1 120.18(17) . . ?
C5 C6 H6 120.6(17) . . ?
C1 C6 H6 119.2(17) . . ?
O2 C7 O1 123.04(16) . . ?
O2 C7 C2 117.87(16) . . ?
O1 C7 C2 119.02(15) . . ?
C13 C8 C9 119.35(15) . . ?
C13 C8 N1 120.12(15) . . ?
C9 C8 N1 120.53(14) . . ?
C10 C9 C8 118.13(16) . . ?
C10 C9 C14 116.33(15) . . ?
C8 C9 C14 125.54(15) . . ?
C11 C10 C9 122.43(17) . . ?
C11 C10 H10 119.9(17) . . ?
C9 C10 H10 117.7(17) . . ?
C12 C11 C10 118.78(17) . . ?
C12 C11 H11 122.4(16) . . ?
C10 C11 H11 118.8(16) . . ?
C11 C12 C13 120.30(17) . . ?
C11 C12 H12 119.8(16) . . ?
C13 C12 H12 119.8(16) . . ?
C12 C13 C8 120.93(17) . . ?
C12 C13 H13 118.0(16) . . ?
C8 C13 H13 121.1(16) . . ?
O4 C14 O3 123.98(17) . . ?
O4 C14 C9 118.60(16) . . ?
O3 C14 C9 117.39(15) . . ?
C20 C15 C16 119.04(16) . . ?
C20 C15 N1 118.25(15) . . ?
C16 C15 N1 122.67(15) . . ?
C17 C16 C15 118.46(16) . . ?
C17 C16 C21 116.58(15) . . ?
C15 C16 C21 124.94(15) . . ?
C18 C17 C16 121.92(17) . . ?
C18 C17 H17 122.9(14) . . ?
C16 C17 H17 115.1(14) . . ?
C17 C18 C19 119.31(17) . . ?
C17 C18 H18 120.8(17) . . ?
C19 C18 H18 119.9(17) . . ?
C18 C19 C20 119.75(17) . . ?
C18 C19 H19 121.7(17) . . ?
C20 C19 H19 118.5(17) . . ?
C19 C20 C15 121.50(17) . . ?
C19 C20 H20 118.5(15) . . ?
C15 C20 H20 119.9(15) . . ?
O6 C21 O5 122.94(16) . . ?
O6 C21 C16 116.94(15) . . ?
O5 C21 C16 120.11(15) . . ?
N2 C22 C23 112.89(18) . . ?
N2 C22 H22A 105.2(17) . . ?
C23 C22 H22A 110.9(17) . . ?
N2 C22 H22B 107.9(17) . . ?
C23 C22 H22B 113.3(16) . . ?
H22A C22 H22B 106(2) . . ?
C22 C23 H23A 110(2) . . ?
C22 C23 H23B 111(2) . . ?
H23A C23 H23B 107(3) . . ?
C22 C23 H23C 110(3) . . ?
H23A C23 H23C 108(3) . . ?
H23B C23 H23C 111(3) . . ?
N2 C24 C25 113.91(16) . . ?
N2 C24 H24A 104.3(17) . . ?
C25 C24 H24A 112.2(16) . . ?
N2 C24 H24B 102.9(16) . . ?
C25 C24 H24B 112.6(16) . . ?
H24A C24 H24B 110(2) . . ?
C24 C25 H25A 112.1(17) . . ?
C24 C25 H25B 113.5(19) . . ?
H25A C25 H25B 104(3) . . ?
C24 C25 H25C 115(2) . . ?
H25A C25 H25C 100(3) . . ?
H25B C25 H25C 111(3) . . ?
N2 C26 C27 112.93(16) . . ?
N2 C26 H26A 105.9(14) . . ?
C27 C26 H26A 109.3(14) . . ?
N2 C26 H26B 107.6(17) . . ?
C27 C26 H26B 112.5(17) . . ?
H26A C26 H26B 108(2) . . ?
C26 C27 H27A 104.9(18) . . ?
C26 C27 H27B 109(2) . . ?
H27A C27 H27B 110(3) . . ?
C26 C27 H27C 114(2) . . ?
H27A C27 H27C 111(3) . . ?
H27B C27 H27C 107(3) . . ?
N3 C28 C29 172.4(6) . . ?
C30 N4 N4 149.0(11) . 2_455 ?
N4 C30 C31 175.2(8) . . ?
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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O3 1.9562(13) . ?
Fe1 O5 2.0032(13) . ?
Fe1 O1 2.0066(14) . ?
Fe1 O6 2.0732(14) 2_667 ?
Fe1 N1 2.4299(15) . ?
O5 C21 1.269(2) . ?
O6 C21 1.259(2) . ?
O6 Fe1 2.0732(13) 2_667 ?
O3 C14 1.297(2) . ?
O4 C14 1.229(2) . ?
O1 C7 1.271(2) . ?
O2 C7 1.255(2) . ?
N1 C8 1.454(2) . ?
N1 C1 1.456(2) . ?
N1 C15 1.460(2) . ?
N2 C24 1.507(3) . ?
N2 C26 1.508(2) . ?
N2 C22 1.511(3) . ?
N2 H2N 0.90(3) . ?
C1 C6 1.394(2) . ?
C1 C2 1.411(2) . ?
C2 C3 1.398(3) . ?
C2 C7 1.509(2) . ?
C3 C4 1.390(3) . ?
C3 H3 0.94(3) . ?
C4 C5 1.387(3) . ?
C4 H4 0.96(3) . ?
C5 C6 1.392(3) . ?
C5 H5 0.95(3) . ?
C6 H6 0.95(3) . ?
C8 C13 1.397(2) . ?
C8 C9 1.410(2) . ?
C9 C10 1.401(2) . ?
C9 C14 1.520(2) . ?
C10 C11 1.386(3) . ?
C10 H10 0.93(3) . ?
C11 C12 1.385(3) . ?
C11 H11 0.97(3) . ?
C12 C13 1.392(3) . ?
C12 H12 0.96(3) . ?
C13 H13 0.93(3) . ?
C15 C20 1.399(2) . ?
C15 C16 1.409(2) . ?
C16 C17 1.406(2) . ?
C16 C21 1.510(2) . ?
C17 C18 1.387(3) . ?
C17 H17 0.96(2) . ?
C18 C19 1.389(3) . ?
C18 H18 0.95(3) . ?
C19 C20 1.392(2) . ?
C19 H19 0.96(3) . ?
C20 H20 0.95(2) . ?
C22 C23 1.511(3) . ?
C22 H22A 0.89(3) . ?
C22 H22B 0.95(3) . ?
C23 H23A 1.01(4) . ?
C23 H23B 0.98(4) . ?
C23 H23C 0.97(5) . ?
C24 C25 1.509(3) . ?
C24 H24A 1.00(3) . ?
C24 H24B 0.96(3) . ?
C25 H25A 0.97(3) . ?
C25 H25B 0.91(3) . ?
C25 H25C 0.94(3) . ?
C26 C27 1.512(3) . ?
C26 H26A 0.97(3) . ?
C26 H26B 0.94(3) . ?
C27 H27A 0.94(3) . ?
C27 H27B 0.96(3) . ?
C27 H27C 0.91(4) . ?
N3 C28 1.129(8) . ?
C28 C29 1.509(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
N4 C30 1.109(10) . ?
N4 N4 1.496(17) 2_455 ?
C30 C31 1.450(9) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
