#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:34:44 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178905 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/34/4113495.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_4113495
loop_
_publ_author_name
'F. Albert Cotton'
'Elizabeth A. Hillard'
'Carlos A. Murillo'
_publ_contact_author_address
;  Laboratory for Molecular Structure and Bonding
   Dept. of Chemistry
   Texas A&M University, P.O. Box  30012
   College Station, TX 77842-3012, USA
;
_publ_contact_author_email       cotton@tamu.edu
_publ_contact_author_fax         '(979) 845 9351'
_publ_contact_author_name        'F. A. Cotton'
_publ_contact_author_phone       '(979) 845 4432'
_publ_section_title
;
 A Highly Reduced V23+ Unit with a Metal-Metal Bond Order of 3.5
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2026
_journal_page_last               2027
_journal_paper_doi               10.1021/ja029792i
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C52 H44 N8 V2'
_chemical_formula_sum            'C52 H44 N8 V2'
_chemical_formula_weight         882.83
_chemical_name_systematic
;
 tetrakis(N,N'-diphenylformamidinato)divanadium(II,II)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 102.156(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8740(14)
_cell_length_b                   10.3011(8)
_cell_length_c                   24.4161(19)
_cell_measurement_reflns_used    6688
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.26
_cell_volume                     4394.7(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELTXL v5.05 (Siemens, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART area detector'
_diffrn_measurement_method       ω-scans
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22241
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_number         'none(area detector data)'
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  0.9709
_exptl_absorpt_correction_T_min  0.7865
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       plate
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         7761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0568
_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)+(0.0805P)²+0.9331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1533
_reflns_number_gt                5178
_reflns_number_total             7761
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja029792i_s1_1.cif
_cod_data_source_block           compound2
_cod_database_code               4113495
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
V1 V 0.26429(3) -0.77579(5) 0.71299(2) 0.02085(16) Uani 1 1 d .
V2 V 0.76053(3) 0.01354(5) 0.71182(2) 0.01975(16) Uani 1 1 d .
N1 N 0.18600(16) -0.9166(2) 0.67577(11) 0.0263(6) Uani 1 1 d .
N2 N 0.34519(15) -0.9261(2) 0.73752(11) 0.0259(6) Uani 1 1 d .
N3 N 0.34919(15) -0.6353(2) 0.73230(11) 0.0252(6) Uani 1 1 d .
N4 N 0.18416(15) -0.6279(2) 0.68140(11) 0.0254(6) Uani 1 1 d .
N5 N 0.84716(15) -0.1269(2) 0.72698(11) 0.0236(6) Uani 1 1 d .
N6 N 0.68079(16) -0.1374(2) 0.68514(11) 0.0261(6) Uani 1 1 d .
N7 N 0.67935(15) 0.1530(2) 0.67918(11) 0.0241(6) Uani 1 1 d .
N8 N 0.84400(15) 0.1619(2) 0.73144(11) 0.0239(6) Uani 1 1 d .
C1 C 0.1706(2) -0.9588(3) 0.61935(14) 0.0277(8) Uani 1 1 d .
C2 C 0.1018(2) -1.0131(3) 0.59238(15) 0.0325(8) Uani 1 1 d .
H2A H 0.0621 -1.0226 0.6119 0.039 Uiso 1 1 calc R
C3 C 0.0903(2) -1.0537(3) 0.53721(16) 0.0402(9) Uani 1 1 d .
H3A H 0.0438 -1.0927 0.5200 0.048 Uiso 1 1 calc R
C4 C 0.1470(2) -1.0368(4) 0.50763(16) 0.0431(10) Uani 1 1 d .
H4A H 0.1393 -1.0642 0.4701 0.052 Uiso 1 1 calc R
C5 C 0.2148(2) -0.9801(4) 0.53278(15) 0.0414(10) Uani 1 1 d .
H5A H 0.2531 -0.9671 0.5122 0.050 Uiso 1 1 calc R
C6 C 0.2274(2) -0.9416(3) 0.58858(15) 0.0343(8) Uani 1 1 d .
H6A H 0.2744 -0.9038 0.6056 0.041 Uiso 1 1 calc R
C7 C 0.38114(19) -1.0015(3) 0.70126(14) 0.0279(8) Uani 1 1 d .
C8 C 0.3582(2) -1.1275(3) 0.68748(15) 0.0350(9) Uani 1 1 d .
H8A H 0.3180 -1.1636 0.7018 0.042 Uiso 1 1 calc R
C9 C 0.3936(2) -1.2015(4) 0.65275(16) 0.0424(10) Uani 1 1 d .
H9A H 0.3774 -1.2870 0.6436 0.051 Uiso 1 1 calc R
C10 C 0.4525(2) -1.1490(4) 0.63190(16) 0.0436(10) Uani 1 1 d .
H10A H 0.4771 -1.1988 0.6087 0.052 Uiso 1 1 calc R
C11 C 0.4751(3) -1.0240(4) 0.64508(18) 0.0510(12) Uani 1 1 d .
H11A H 0.5153 -0.9884 0.6306 0.061 Uiso 1 1 calc R
C12 C 0.4399(2) -0.9487(3) 0.67936(16) 0.0418(10) Uani 1 1 d .
H12A H 0.4557 -0.8626 0.6877 0.050 Uiso 1 1 calc R
C13 C 0.3515(2) -0.9709(3) 0.78845(15) 0.0285(8) Uani 1 1 d .
H13A H 0.3865(18) -1.049(3) 0.8004(12) 0.023(8) Uiso 1 1 d .
C14 C 0.39980(18) -0.5907(3) 0.69876(14) 0.0235(7) Uani 1 1 d .
C15 C 0.47321(19) -0.5469(3) 0.72167(15) 0.0289(8) Uani 1 1 d .
H15A H 0.4913 -0.5495 0.7607 0.035 Uiso 1 1 calc R
C16 C 0.5200(2) -0.4996(3) 0.68774(16) 0.0311(8) Uani 1 1 d .
H16A H 0.5692 -0.4690 0.7040 0.037 Uiso 1 1 calc R
C17 C 0.4951(2) -0.4970(3) 0.63068(16) 0.0358(9) Uani 1 1 d .
H17A H 0.5266 -0.4628 0.6079 0.043 Uiso 1 1 calc R
C18 C 0.4239(2) -0.5447(4) 0.60709(16) 0.0394(9) Uani 1 1 d .
H18A H 0.4074 -0.5460 0.5679 0.047 Uiso 1 1 calc R
C19 C 0.3758(2) -0.5913(3) 0.64088(14) 0.0312(8) Uani 1 1 d .
H19A H 0.3270 -0.6233 0.6244 0.037 Uiso 1 1 calc R
C20 C 0.17832(19) -0.5540(3) 0.63130(14) 0.0279(8) Uani 1 1 d .
C21 C 0.1565(2) -0.6120(3) 0.57936(15) 0.0424(10) Uani 1 1 d .
H21A H 0.1460 -0.7015 0.5769 0.051 Uiso 1 1 calc R
C22 C 0.1501(3) -0.5395(4) 0.53079(17) 0.0529(11) Uani 1 1 d .
H22A H 0.1344 -0.5796 0.4957 0.063 Uiso 1 1 calc R
C23 C 0.1666(3) -0.4083(4) 0.53385(17) 0.0517(11) Uani 1 1 d .
H23A H 0.1619 -0.3592 0.5009 0.062 Uiso 1 1 calc R
C24 C 0.1898(2) -0.3500(4) 0.58503(17) 0.0433(10) Uani 1 1 d .
H24A H 0.2017 -0.2610 0.5871 0.052 Uiso 1 1 calc R
C25 C 0.1959(2) -0.4220(3) 0.63367(15) 0.0341(9) Uani 1 1 d .
H25A H 0.2120 -0.3814 0.6687 0.041 Uiso 1 1 calc R
C26 C 0.14402(19) -0.5840(3) 0.71666(14) 0.0263(8) Uani 1 1 d .
H26A H 0.105(2) -0.513(3) 0.7071(14) 0.038(10) Uiso 1 1 d .
C27 C 0.89441(19) -0.1703(3) 0.69050(14) 0.0237(7) Uani 1 1 d .
C28 C 0.8667(2) -0.1644(3) 0.63294(14) 0.0290(8) Uani 1 1 d .
H28A H 0.8179 -0.1292 0.6188 0.035 Uiso 1 1 calc R
C29 C 0.9101(2) -0.2098(3) 0.59588(16) 0.0359(9) Uani 1 1 d .
H29A H 0.8905 -0.2053 0.5571 0.043 Uiso 1 1 calc R
C30 C 0.9821(2) -0.2616(3) 0.61595(17) 0.0377(9) Uani 1 1 d .
H30A H 1.0109 -0.2949 0.5911 0.045 Uiso 1 1 calc R
C31 C 1.0107(2) -0.2634(3) 0.67295(16) 0.0344(9) Uani 1 1 d .
H31A H 1.0600 -0.2968 0.6869 0.041 Uiso 1 1 calc R
C32 C 0.9681(2) -0.2169(3) 0.71020(15) 0.0297(8) Uani 1 1 d .
H32A H 0.9892 -0.2170 0.7489 0.036 Uiso 1 1 calc R
C33 C 0.8560(2) -0.1803(3) 0.77686(15) 0.0287(8) Uani 1 1 d .
H33A H 0.891(2) -0.252(3) 0.7851(14) 0.037(10) Uiso 1 1 d .
C34 C 0.67704(19) -0.2176(3) 0.63698(14) 0.0298(8) Uani 1 1 d .
C35 C 0.6566(2) -0.1644(4) 0.58387(16) 0.0398(9) Uani 1 1 d .
H35A H 0.6419 -0.0768 0.5792 0.048 Uiso 1 1 calc R
C36 C 0.6579(3) -0.2426(5) 0.53732(17) 0.0535(12) Uani 1 1 d .
H36A H 0.6447 -0.2072 0.5011 0.064 Uiso 1 1 calc R
C37 C 0.6786(3) -0.3717(5) 0.54440(19) 0.0562(12) Uani 1 1 d .
H37A H 0.6793 -0.4237 0.5129 0.067 Uiso 1 1 calc R
C38 C 0.6979(2) -0.4244(4) 0.59657(19) 0.0502(11) Uani 1 1 d .
H38A H 0.7116 -0.5124 0.6011 0.060 Uiso 1 1 calc R
C39 C 0.6971(2) -0.3473(3) 0.64307(16) 0.0367(9) Uani 1 1 d .
H39A H 0.7104 -0.3836 0.6791 0.044 Uiso 1 1 calc R
C40 C 0.6582(2) 0.1941(3) 0.62256(14) 0.0261(7) Uani 1 1 d .
C41 C 0.5857(2) 0.2389(3) 0.59808(14) 0.0351(8) Uani 1 1 d .
H41A H 0.5476 0.2425 0.6194 0.042 Uiso 1 1 calc R
C42 C 0.5687(2) 0.2784(4) 0.54243(16) 0.0473(10) Uani 1 1 d .
H42A H 0.5195 0.3098 0.5265 0.057 Uiso 1 1 calc R
C43 C 0.6233(3) 0.2719(4) 0.51060(16) 0.0469(11) Uani 1 1 d .
H43A H 0.6122 0.3004 0.4732 0.056 Uiso 1 1 calc R
C44 C 0.6941(2) 0.2235(3) 0.53380(15) 0.0412(10) Uani 1 1 d .
H44A H 0.7310 0.2162 0.5117 0.049 Uiso 1 1 calc R
C45 C 0.7123(2) 0.1850(3) 0.58947(14) 0.0315(8) Uani 1 1 d .
H45A H 0.7615 0.1527 0.6048 0.038 Uiso 1 1 calc R
C46 C 0.64407(19) 0.2059(3) 0.71688(14) 0.0263(8) Uani 1 1 d .
H46A H 0.6090(19) 0.285(3) 0.7061(13) 0.029(9) Uiso 1 1 d .
C47 C 0.87872(19) 0.2345(3) 0.69339(13) 0.0255(7) Uani 1 1 d .
C48 C 0.8566(2) 0.3611(3) 0.67975(15) 0.0328(8) Uani 1 1 d .
H48A H 0.8184 0.3996 0.6956 0.039 Uiso 1 1 calc R
C49 C 0.8902(2) 0.4322(4) 0.64279(16) 0.0399(9) Uani 1 1 d .
H49A H 0.8750 0.5183 0.6337 0.048 Uiso 1 1 calc R
C50 C 0.9459(2) 0.3754(4) 0.61972(16) 0.0446(10) Uani 1 1 d .
H50A H 0.9691 0.4227 0.5948 0.054 Uiso 1 1 calc R
C51 C 0.9678(3) 0.2502(4) 0.63290(18) 0.0503(11) Uani 1 1 d .
H51A H 1.0061 0.2122 0.6170 0.060 Uiso 1 1 calc R
C52 C 0.9343(2) 0.1783(3) 0.66932(16) 0.0400(10) Uani 1 1 d .
H52A H 0.9494 0.0918 0.6776 0.048 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 0.0033 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'
V V 0.3005 0.5294 '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
V1 V1 N3 96.28(7) 2_556 .
V1 V1 N1 96.86(7) 2_556 .
N3 V1 N1 166.86(10) . .
V1 V1 N2 91.95(7) 2_556 .
N3 V1 N2 91.30(10) . .
N1 V1 N2 88.29(11) . .
V1 V1 N4 92.74(7) 2_556 .
N3 V1 N4 89.27(11) . .
N1 V1 N4 90.07(11) . .
N2 V1 N4 175.19(10) . .
V2 V2 N7 96.05(7) 2_656 .
V2 V2 N5 96.53(7) 2_656 .
N7 V2 N5 167.42(10) . .
V2 V2 N6 92.33(7) 2_656 .
N7 V2 N6 91.10(10) . .
N5 V2 N6 88.39(10) . .
V2 V2 N8 92.96(7) 2_656 .
N7 V2 N8 89.41(10) . .
N5 V2 N8 89.94(10) . .
N6 V2 N8 174.61(10) . .
C13 N1 C1 119.2(3) 2_556 .
C13 N1 V1 113.0(2) 2_556 .
C1 N1 V1 127.8(2) . .
C13 N2 C7 115.9(3) . .
C13 N2 V1 116.3(2) . .
C7 N2 V1 126.3(2) . .
C26 N3 C14 117.8(3) 2_556 .
C26 N3 V1 113.9(2) 2_556 .
C14 N3 V1 128.2(2) . .
C26 N4 C20 115.3(3) . .
C26 N4 V1 115.4(2) . .
C20 N4 V1 128.1(2) . .
C33 N5 C27 118.5(3) . .
C33 N5 V2 113.1(2) . .
C27 N5 V2 128.4(2) . .
C33 N6 C34 116.1(3) 2_656 .
C33 N6 V2 115.6(2) 2_656 .
C34 N6 V2 126.2(2) . .
C46 N7 C40 118.8(3) . .
C46 N7 V2 114.2(2) . .
C40 N7 V2 126.9(2) . .
C46 N8 C47 115.9(3) 2_656 .
C46 N8 V2 115.5(2) 2_656 .
C47 N8 V2 127.6(2) . .
C2 C1 C6 118.0(3) . .
C2 C1 N1 124.0(3) . .
C6 C1 N1 118.0(3) . .
C3 C2 C1 121.3(3) . .
C4 C3 C2 120.0(4) . .
C5 C4 C3 119.9(4) . .
C4 C5 C6 120.5(3) . .
C5 C6 C1 120.3(4) . .
C8 C7 C12 119.0(3) . .
C8 C7 N2 120.8(3) . .
C12 C7 N2 120.1(3) . .
C7 C8 C9 121.0(3) . .
C10 C9 C8 119.6(3) . .
C11 C10 C9 119.7(3) . .
C10 C11 C12 121.3(4) . .
C7 C12 C11 119.4(3) . .
N2 C13 N1 121.4(3) . 2_556
C19 C14 C15 118.3(3) . .
C19 C14 N3 119.2(3) . .
C15 C14 N3 122.4(3) . .
C16 C15 C14 120.8(3) . .
C17 C16 C15 120.5(3) . .
C16 C17 C18 119.6(3) . .
C17 C18 C19 120.5(4) . .
C14 C19 C18 120.2(3) . .
C21 C20 C25 118.5(3) . .
C21 C20 N4 120.8(3) . .
C25 C20 N4 120.7(3) . .
C20 C21 C22 120.6(4) . .
C23 C22 C21 120.2(4) . .
C24 C23 C22 119.9(4) . .
C23 C24 C25 120.1(4) . .
C24 C25 C20 120.7(3) . .
N4 C26 N3 121.4(3) . 2_556
C32 C27 C28 118.4(3) . .
C32 C27 N5 122.5(3) . .
C28 C27 N5 119.1(3) . .
C27 C28 C29 120.9(3) . .
C30 C29 C28 120.3(4) . .
C31 C30 C29 118.9(3) . .
C30 C31 C32 121.2(4) . .
C31 C32 C27 120.2(3) . .
N5 C33 N6 122.0(3) . 2_656
C39 C34 C35 119.6(3) . .
C39 C34 N6 120.3(3) . .
C35 C34 N6 120.0(3) . .
C34 C35 C36 119.2(4) . .
C37 C36 C35 120.2(4) . .
C38 C37 C36 120.6(4) . .
C37 C38 C39 119.6(4) . .
C34 C39 C38 120.8(4) . .
C41 C40 C45 118.3(3) . .
C41 C40 N7 123.5(3) . .
C45 C40 N7 118.2(3) . .
C40 C41 C42 120.7(3) . .
C43 C42 C41 120.3(4) . .
C44 C43 C42 119.4(4) . .
C43 C44 C45 121.1(3) . .
C44 C45 C40 120.2(4) . .
N8 C46 N7 121.0(3) 2_656 .
C48 C47 C52 119.1(3) . .
C48 C47 N8 120.5(3) . .
C52 C47 N8 120.4(3) . .
C47 C48 C49 120.7(3) . .
C50 C49 C48 119.4(3) . .
C51 C50 C49 120.1(3) . .
C50 C51 C52 121.0(4) . .
C47 C52 C51 119.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 V1 1.9788(10) 2_556
V1 N3 2.078(3) .
V1 N1 2.086(3) .
V1 N2 2.117(3) .
V1 N4 2.122(3) .
V2 V2 1.9781(10) 2_656
V2 N7 2.078(3) .
V2 N5 2.094(3) .
V2 N6 2.117(3) .
V2 N8 2.119(3) .
N1 C13 1.331(4) 2_556
N1 C1 1.415(4) .
N2 C13 1.309(4) .
N2 C7 1.428(4) .
N3 C26 1.335(4) 2_556
N3 C14 1.418(4) .
N4 C26 1.312(4) .
N4 C20 1.426(4) .
N5 C33 1.315(4) .
N5 C27 1.422(4) .
N6 C33 1.321(4) 2_656
N6 C34 1.427(4) .
N7 C46 1.337(4) .
N7 C40 1.419(4) .
N8 C46 1.315(4) 2_656
N8 C47 1.432(4) .
C1 C2 1.385(5) .
C1 C6 1.396(4) .
C2 C3 1.384(5) .
C3 C4 1.374(5) .
C4 C5 1.368(6) .
C5 C6 1.391(5) .
C7 C8 1.381(4) .
C7 C12 1.385(5) .
C8 C9 1.388(5) .
C9 C10 1.372(5) .
C10 C11 1.368(5) .
C11 C12 1.385(5) .
C13 N1 1.331(4) 2_556
C14 C19 1.388(4) .
C14 C15 1.389(5) .
C15 C16 1.383(4) .
C16 C17 1.371(5) .
C17 C18 1.372(5) .
C18 C19 1.396(5) .
C20 C21 1.382(5) .
C20 C25 1.394(4) .
C21 C22 1.386(5) .
C22 C23 1.381(5) .
C23 C24 1.370(6) .
C24 C25 1.385(5) .
C26 N3 1.335(4) 2_556
C27 C32 1.389(5) .
C27 C28 1.390(5) .
C28 C29 1.392(4) .
C29 C30 1.383(5) .
C30 C31 1.378(5) .
C31 C32 1.389(4) .
C33 N6 1.321(4) 2_656
C34 C39 1.383(5) .
C34 C35 1.384(5) .
C35 C36 1.397(5) .
C36 C37 1.382(6) .
C37 C38 1.361(6) .
C38 C39 1.388(5) .
C40 C41 1.388(5) .
C40 C45 1.388(4) .
C41 C42 1.389(5) .
C42 C43 1.372(5) .
C43 C44 1.367(6) .
C44 C45 1.387(5) .
C46 N8 1.316(4) 2_656
C47 C48 1.384(4) .
C47 C52 1.384(5) .
C48 C49 1.394(4) .
C49 C50 1.374(5) .
C50 C51 1.366(5) .
C51 C52 1.385(5) .
