#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:33:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179251 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/71/4317176.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_4317176
loop_
_publ_author_name
'Christopher J. Whiteoak'
'Rafael Torres Martin de Rosales'
'Andrew J. P. White'
'George J. P. Britovsek'
_publ_section_title
;
 Iron(II) Complexes with Tetradentate Bis(aminophenolate) Ligands:
 Synthesis and Characterization, Solution Behavior, and Reactivity with O2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11106
_journal_page_last               11117
_journal_paper_doi               10.1021/ic1016998
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C26 H26 Cl2 Fe N4 O2, 2(C5 H5 N)'
_chemical_formula_sum            'C36 H36 Cl2 Fe N6 O2'
_chemical_formula_weight         711.46
_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                90.566(2)
_cell_angle_beta                 110.118(2)
_cell_angle_gamma                107.172(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8416(2)
_cell_length_b                   12.3542(4)
_cell_length_c                   14.3132(4)
_cell_measurement_reflns_used    13860
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.2881
_cell_measurement_theta_min      3.7976
_cell_volume                     1706.57(9)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9863
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23760
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         32.37
_diffrn_reflns_theta_min         3.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Light brown'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         11031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0473
_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)+(0.0917P)²+0.0027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                8338
_reflns_number_total             11031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1016998_si_001_5.cif
_cod_data_source_block           '[Fe(BapenCl)(Py)2]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317176
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 0.25929(2) 0.810839(19) 0.674085(16) 0.02114(8) Uani 1 1 d . . .
Cl1 Cl 0.02960(6) 0.81147(6) 0.15205(3) 0.05082(16) Uani 1 1 d . . .
Cl2 Cl 0.96113(5) 0.85482(5) 0.88911(4) 0.04193(13) Uani 1 1 d . . .
O1 O 0.18387(13) 0.92032(10) 0.58563(9) 0.0274(2) Uani 1 1 d . . .
C1 C 0.14910(16) 0.89572(14) 0.48848(12) 0.0231(3) Uani 1 1 d . . .
C2 C 0.09031(18) 0.96380(15) 0.41902(13) 0.0278(3) Uani 1 1 d . . .
H2A H 0.0752 1.0289 0.4430 0.033 Uiso 1 1 calc R . .
C3 C 0.05413(18) 0.93766(17) 0.31658(13) 0.0307(4) Uani 1 1 d . . .
H3A H 0.0146 0.9844 0.2711 0.037 Uiso 1 1 calc R . .
C4 C 0.07590(18) 0.84351(17) 0.28128(12) 0.0298(4) Uani 1 1 d . . .
C5 C 0.13456(17) 0.77480(16) 0.34642(12) 0.0271(3) Uani 1 1 d . . .
H5A H 0.1500 0.7106 0.3211 0.033 Uiso 1 1 calc R . .
C6 C 0.17046(16) 0.80021(14) 0.44858(11) 0.0221(3) Uani 1 1 d . . .
N7 N 0.23193(14) 0.73181(12) 0.52074(10) 0.0233(3) Uani 1 1 d . . .
C8 C 0.37482(18) 0.74354(16) 0.52741(13) 0.0284(3) Uani 1 1 d . . .
H8A H 0.3745 0.7257 0.4597 0.034 Uiso 1 1 calc R . .
H8B H 0.4089 0.6883 0.5703 0.034 Uiso 1 1 calc R . .
C9 C 0.47090(17) 0.86356(16) 0.57089(12) 0.0263(3) Uani 1 1 d . . .
H9A H 0.5640 0.8709 0.5703 0.032 Uiso 1 1 calc R . .
H9B H 0.4356 0.9187 0.5286 0.032 Uiso 1 1 calc R . .
N10 N 0.48187(14) 0.89131(12) 0.67493(10) 0.0228(3) Uani 1 1 d . . .
C11 C 0.56310(16) 0.83179(14) 0.74471(11) 0.0219(3) Uani 1 1 d . . .
C12 C 0.70754(17) 0.86730(15) 0.77807(12) 0.0269(3) Uani 1 1 d . . .
H12A H 0.7557 0.9312 0.7538 0.032 Uiso 1 1 calc R . .
C13 C 0.78063(17) 0.80918(17) 0.84660(13) 0.0293(3) Uani 1 1 d . . .
C14 C 0.71176(18) 0.71611(16) 0.88247(13) 0.0295(4) Uani 1 1 d . . .
H14A H 0.7625 0.6769 0.9297 0.035 Uiso 1 1 calc R . .
C15 C 0.56864(18) 0.68049(15) 0.84915(13) 0.0283(3) Uani 1 1 d . . .
H15A H 0.5220 0.6162 0.8738 0.034 Uiso 1 1 calc R . .
C16 C 0.49038(17) 0.73685(14) 0.77973(12) 0.0228(3) Uani 1 1 d . . .
O16 O 0.35309(12) 0.70154(10) 0.74718(9) 0.0252(2) Uani 1 1 d . . .
C17 C 0.1458(2) 0.61041(15) 0.49824(14) 0.0340(4) Uani 1 1 d . . .
H17A H 0.1367 0.5800 0.4319 0.051 Uiso 1 1 calc R . .
H17B H 0.0537 0.6036 0.4990 0.051 Uiso 1 1 calc R . .
H17C H 0.1897 0.5671 0.5489 0.051 Uiso 1 1 calc R . .
C18 C 0.53616(19) 1.01602(15) 0.70197(15) 0.0326(4) Uani 1 1 d . . .
H18A H 0.6301 1.0447 0.7010 0.049 Uiso 1 1 calc R . .
H18B H 0.5384 1.0349 0.7693 0.049 Uiso 1 1 calc R . .
H18C H 0.4761 1.0516 0.6536 0.049 Uiso 1 1 calc R . .
N21 N 0.29157(14) 0.91373(12) 0.81081(11) 0.0256(3) Uani 1 1 d . . .
C22 C 0.2750(2) 1.01665(16) 0.80870(14) 0.0323(4) Uani 1 1 d . . .
H22A H 0.2569 1.0481 0.7470 0.039 Uiso 1 1 calc R . .
C23 C 0.2827(2) 1.07965(18) 0.89198(15) 0.0372(4) Uani 1 1 d . . .
H23A H 0.2695 1.1523 0.8871 0.045 Uiso 1 1 calc R . .
C24 C 0.3098(2) 1.0358(2) 0.98181(15) 0.0405(5) Uani 1 1 d . . .
H24A H 0.3167 1.0778 1.0404 0.049 Uiso 1 1 calc R . .
C25 C 0.3268(2) 0.9298(2) 0.98521(14) 0.0407(5) Uani 1 1 d . . .
H25A H 0.3447 0.8969 1.0462 0.049 Uiso 1 1 calc R . .
C26 C 0.31776(19) 0.87181(16) 0.89924(13) 0.0308(4) Uani 1 1 d . . .
H26A H 0.3306 0.7989 0.9026 0.037 Uiso 1 1 calc R . .
N31 N 0.06179(15) 0.70197(13) 0.68208(10) 0.0265(3) Uani 1 1 d . . .
C32 C 0.05945(18) 0.62182(16) 0.74384(13) 0.0297(3) Uani 1 1 d . . .
H32A H 0.1429 0.6050 0.7768 0.036 Uiso 1 1 calc R . .
C33 C -0.0571(2) 0.56201(19) 0.76261(15) 0.0386(4) Uani 1 1 d . . .
H33A H -0.0536 0.5058 0.8074 0.046 Uiso 1 1 calc R . .
C34 C -0.1791(2) 0.5856(2) 0.71480(18) 0.0469(5) Uani 1 1 d . . .
H34A H -0.2610 0.5469 0.7268 0.056 Uiso 1 1 calc R . .
C35 C -0.1791(2) 0.6663(2) 0.64961(18) 0.0467(5) Uani 1 1 d . . .
H35A H -0.2619 0.6831 0.6148 0.056 Uiso 1 1 calc R . .
C36 C -0.0585(2) 0.72273(18) 0.63477(15) 0.0364(4) Uani 1 1 d . . .
H36A H -0.0601 0.7784 0.5895 0.044 Uiso 1 1 calc R . .
N41 N 0.3949(3) 0.2725(2) 0.58467(15) 0.0396(8) Uani 0.724(8) 1 d PG A 1
C42 C 0.2805(3) 0.22395(13) 0.6112(2) 0.0364(8) Uani 0.724(8) 1 d PG A 1
H42A H 0.2351 0.1438 0.5972 0.044 Uiso 0.724(8) 1 calc PR A 1
C43 C 0.2325(2) 0.2926(3) 0.6582(2) 0.0438(9) Uani 0.724(8) 1 d PG A 1
H43A H 0.1543 0.2594 0.6763 0.053 Uiso 0.724(8) 1 calc PR A 1
C44 C 0.2989(3) 0.4098(3) 0.6786(2) 0.0479(10) Uani 0.724(8) 1 d PG A 1
H44A H 0.2661 0.4567 0.7107 0.057 Uiso 0.724(8) 1 calc PR A 1
C45 C 0.4133(3) 0.45838(12) 0.6521(2) 0.0469(10) Uani 0.724(8) 1 d PG A 1
H45A H 0.4587 0.5385 0.6661 0.056 Uiso 0.724(8) 1 calc PR A 1
C46 C 0.4613(2) 0.3898(3) 0.6051(2) 0.0448(9) Uani 0.724(8) 1 d PG A 1
H46A H 0.5395 0.4230 0.5870 0.054 Uiso 0.724(8) 1 calc PR A 1
N41' N 0.3256(9) 0.4403(5) 0.6770(6) 0.050(3) Uiso 0.276(8) 1 d PG A 2
C42' C 0.4272(8) 0.4480(5) 0.6366(6) 0.035(2) Uiso 0.276(8) 1 d PG A 2
H42B H 0.4907 0.5203 0.6377 0.042 Uiso 0.276(8) 1 calc PR A 2
C43' C 0.4358(7) 0.3498(7) 0.5947(5) 0.0251(16) Uiso 0.276(8) 1 d PG A 2
H43B H 0.5052 0.3550 0.5671 0.030 Uiso 0.276(8) 1 calc PR A 2
C44' C 0.3428(10) 0.2439(5) 0.5931(5) 0.044(2) Uiso 0.276(8) 1 d PG A 2
H44B H 0.3487 0.1768 0.5644 0.052 Uiso 0.276(8) 1 calc PR A 2
C45' C 0.2413(7) 0.2362(5) 0.6335(6) 0.045(2) Uiso 0.276(8) 1 d PG A 2
H45B H 0.1777 0.1639 0.6324 0.054 Uiso 0.276(8) 1 calc PR A 2
C46' C 0.2327(7) 0.3344(8) 0.6754(5) 0.041(2) Uiso 0.276(8) 1 d PG A 2
H46B H 0.1632 0.3292 0.7030 0.049 Uiso 0.276(8) 1 calc PR A 2
N51 N 0.1830(5) 0.5480(3) 0.9835(2) 0.0523(13) Uani 0.609(15) 1 d PG B 1
C52 C 0.1763(3) 0.6176(5) 1.0573(4) 0.0547(13) Uani 0.609(15) 1 d PG B 1
H52A H 0.0890 0.6201 1.0560 0.066 Uiso 0.609(15) 1 calc PR B 1
C53 C 0.2973(6) 0.6836(4) 1.1329(3) 0.0590(17) Uani 0.609(15) 1 d PG B 1
H53A H 0.2927 0.7312 1.1833 0.071 Uiso 0.609(15) 1 calc PR B 1
C54 C 0.4250(3) 0.6799(5) 1.1348(4) 0.0518(17) Uani 0.609(15) 1 d PG B 1
H54A H 0.5078 0.7250 1.1865 0.062 Uiso 0.609(15) 1 calc PR B 1
C55 C 0.4318(5) 0.6103(5) 1.0610(4) 0.0513(13) Uani 0.609(15) 1 d PG B 1
H55A H 0.5191 0.6078 1.0623 0.062 Uiso 0.609(15) 1 calc PR B 1
C56 C 0.3107(8) 0.5443(3) 0.9854(3) 0.0504(13) Uani 0.609(15) 1 d PG B 1
H56A H 0.3153 0.4967 0.9350 0.060 Uiso 0.609(15) 1 calc PR B 1
N51' N 0.2248(10) 0.5289(6) 0.9793(4) 0.063(2) Uiso 0.391(15) 1 d PG B 2
C52' C 0.1784(5) 0.5880(7) 1.0360(6) 0.0453(19) Uiso 0.391(15) 1 d PG B 2
H52B H 0.0818 0.5744 1.0190 0.054 Uiso 0.391(15) 1 calc PR B 2
C53' C 0.2731(9) 0.6669(8) 1.1176(6) 0.046(2) Uiso 0.391(15) 1 d PG B 2
H53B H 0.2414 0.7073 1.1564 0.055 Uiso 0.391(15) 1 calc PR B 2
C54' C 0.4143(7) 0.6868(8) 1.1426(6) 0.052(3) Uiso 0.391(15) 1 d PG B 2
H54B H 0.4791 0.7408 1.1984 0.063 Uiso 0.391(15) 1 calc PR B 2
C55' C 0.4608(6) 0.6277(8) 1.0858(7) 0.068(3) Uiso 0.391(15) 1 d PG B 2
H55B H 0.5573 0.6413 1.1028 0.082 Uiso 0.391(15) 1 calc PR B 2
C56' C 0.3660(11) 0.5488(6) 1.0042(6) 0.0486(19) Uiso 0.391(15) 1 d PG B 2
H56B H 0.3978 0.5084 0.9654 0.058 Uiso 0.391(15) 1 calc PR B 2
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'
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
O16 Fe O1 170.24(5) . . ?
O16 Fe N21 94.59(5) . . ?
O1 Fe N21 92.40(5) . . ?
O16 Fe N31 89.30(5) . . ?
O1 Fe N31 97.75(5) . . ?
N21 Fe N31 88.11(5) . . ?
O16 Fe N7 93.12(5) . . ?
O1 Fe N7 79.30(5) . . ?
N21 Fe N7 170.43(5) . . ?
N31 Fe N7 97.65(5) . . ?
O16 Fe N10 78.83(5) . . ?
O1 Fe N10 93.69(5) . . ?
N21 Fe N10 95.90(5) . . ?
N31 Fe N10 167.72(5) . . ?
N7 Fe N10 80.04(5) . . ?
C1 O1 Fe 116.72(10) . . ?
O1 C1 C2 121.72(15) . . ?
O1 C1 C6 121.45(14) . . ?
C2 C1 C6 116.82(14) . . ?
C3 C2 C1 121.51(16) . . ?
C4 C3 C2 119.59(16) . . ?
C3 C4 C5 121.07(16) . . ?
C3 C4 Cl1 119.11(14) . . ?
C5 C4 Cl1 119.82(14) . . ?
C6 C5 C4 119.61(16) . . ?
C5 C6 C1 121.39(15) . . ?
C5 C6 N7 122.41(14) . . ?
C1 C6 N7 116.20(13) . . ?
C6 N7 C17 111.73(13) . . ?
C6 N7 C8 111.69(13) . . ?
C17 N7 C8 110.46(14) . . ?
C6 N7 Fe 106.19(9) . . ?
C17 N7 Fe 112.22(11) . . ?
C8 N7 Fe 104.26(10) . . ?
N7 C8 C9 110.80(13) . . ?
N10 C9 C8 111.40(13) . . ?
C11 N10 C18 112.95(13) . . ?
C11 N10 C9 111.63(13) . . ?
C18 N10 C9 109.28(14) . . ?
C11 N10 Fe 104.27(9) . . ?
C18 N10 Fe 113.47(10) . . ?
C9 N10 Fe 104.93(9) . . ?
C12 C11 C16 120.64(15) . . ?
C12 C11 N10 122.08(14) . . ?
C16 C11 N10 117.27(14) . . ?
C13 C12 C11 119.90(16) . . ?
C14 C13 C12 120.59(16) . . ?
C14 C13 Cl2 119.68(13) . . ?
C12 C13 Cl2 119.73(14) . . ?
C13 C14 C15 119.60(16) . . ?
C14 C15 C16 121.74(16) . . ?
O16 C16 C15 121.48(15) . . ?
O16 C16 C11 120.97(14) . . ?
C15 C16 C11 117.54(15) . . ?
C16 O16 Fe 116.15(10) . . ?
C22 N21 C26 117.10(15) . . ?
C22 N21 Fe 121.62(12) . . ?
C26 N21 Fe 121.06(12) . . ?
N21 C22 C23 123.14(18) . . ?
C24 C23 C22 119.11(19) . . ?
C23 C24 C25 118.48(18) . . ?
C24 C25 C26 119.28(19) . . ?
N21 C26 C25 122.89(18) . . ?
C32 N31 C36 117.01(16) . . ?
C32 N31 Fe 120.96(11) . . ?
C36 N31 Fe 121.53(13) . . ?
N31 C32 C33 123.75(17) . . ?
C32 C33 C34 118.6(2) . . ?
C35 C34 C33 118.42(19) . . ?
C34 C35 C36 119.7(2) . . ?
N31 C36 C35 122.5(2) . . ?
C42 N41 C46 120.0 . . ?
C43 C42 N41 120.0 . . ?
C44 C43 C42 120.0 . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C46 120.0 . . ?
C45 C46 N41 120.0 . . ?
C42' N41' C46' 120.0 . . ?
C43' C42' N41' 120.0 . . ?
C42' C43' C44' 120.0 . . ?
C45' C44' C43' 120.0 . . ?
C46' C45' C44' 120.0 . . ?
C45' C46' N41' 120.0 . . ?
C52 N51 C56 120.0 . . ?
N51 C52 C53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C53 C54 C55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C55 C56 N51 120.0 . . ?
C52' N51' C56' 120.0 . . ?
C53' C52' N51' 120.0 . . ?
C52' C53' C54' 120.0 . . ?
C55' C54' C53' 120.0 . . ?
C54' C55' C56' 120.0 . . ?
C55' C56' N51' 120.0 . . ?
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
Fe O16 2.0147(11) . ?
Fe O1 2.0189(12) . ?
Fe N21 2.1874(14) . ?
Fe N31 2.2086(15) . ?
Fe N7 2.2798(14) . ?
Fe N10 2.3183(14) . ?
Cl1 C4 1.7492(17) . ?
Cl2 C13 1.7436(18) . ?
O1 C1 1.3159(19) . ?
C1 C2 1.414(2) . ?
C1 C6 1.418(2) . ?
C2 C3 1.388(2) . ?
C3 C4 1.377(3) . ?
C4 C5 1.386(2) . ?
C5 C6 1.384(2) . ?
C6 N7 1.450(2) . ?
N7 C17 1.477(2) . ?
N7 C8 1.482(2) . ?
C8 C9 1.515(3) . ?
C9 N10 1.481(2) . ?
N10 C11 1.451(2) . ?
N10 C18 1.472(2) . ?
C11 C12 1.396(2) . ?
C11 C16 1.409(2) . ?
C12 C13 1.386(2) . ?
C13 C14 1.383(3) . ?
C14 C15 1.383(2) . ?
C15 C16 1.405(2) . ?
C16 O16 1.3260(19) . ?
N21 C22 1.335(2) . ?
N21 C26 1.343(2) . ?
C22 C23 1.381(3) . ?
C23 C24 1.371(3) . ?
C24 C25 1.375(3) . ?
C25 C26 1.376(3) . ?
N31 C32 1.334(2) . ?
N31 C36 1.349(2) . ?
C32 C33 1.378(3) . ?
C33 C34 1.383(3) . ?
C34 C35 1.372(3) . ?
C35 C36 1.377(3) . ?
N41 C42 1.3900 . ?
N41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
N41' C42' 1.3900 . ?
N41' C46' 1.3900 . ?
C42' C43' 1.3900 . ?
C43' C44' 1.3900 . ?
C44' C45' 1.3900 . ?
C45' C46' 1.3900 . ?
N51 C52 1.3900 . ?
N51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
N51' C52' 1.3900 . ?
N51' C56' 1.3900 . ?
C52' C53' 1.3900 . ?
C53' C54' 1.3900 . ?
C54' C55' 1.3900 . ?
C55' C56' 1.3900 . ?
