#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:18:08 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179321 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/18/4321809.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_4321809
loop_
_publ_author_name
'Enzo Alessio'
'Silvano Geremia'
'Stefano Mestroni'
'Elisabetta Iengo'
'Ivana Srnova'
'Miroslav Slouf'
_publ_section_title
;
 Solution and Solid State Structure of a Canted, Side-to-Face,
 Bis(porphyrin) Adduct
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              869
_journal_page_last               875
_journal_paper_doi               10.1021/ic980816p
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C88.66 H57.66 Cl1.98 N9 O Ru'
_chemical_formula_weight         1436.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 95.93
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2680(10)
_cell_length_b                   29.4720(10)
_cell_length_c                   18.7650(10)
_cell_measurement_reflns_used    'all - Denzo'
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.15
_cell_volume                     7298.5(7)
_computing_cell_refinement       Scalepack
_computing_data_collection       MAR345
_computing_data_reduction        DENZO
_computing_molecular_graphics    PLATON
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997), PLATON'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device_type  'image plate mar345'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  'silicone 110'
_diffrn_radiation_source         wiggler
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10811
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        'no standards'
_diffrn_standards_interval_count 'no standards'
_diffrn_standards_interval_time  'no standards'
_diffrn_standards_number         'no standards'
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_T_max  'not done'
_exptl_absorpt_correction_T_min  'not done'
_exptl_absorpt_correction_type   'not done'
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisma
_exptl_crystal_F_000             2953
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_ls_extinction_coef       0.00117(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         10811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.373
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                9057
_reflns_number_total             10811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic980816p.cif
_cod_data_source_block           c:\windows\desktop\porph\work\porph
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321809
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.233638(15) 0.911412(6) 0.814030(10) 0.03078(12) Uani 1 d . . .
C1CO C 0.1473(2) 0.87472(9) 0.85575(15) 0.0413(7) Uani 1 d . . .
O1CO O 0.09991(17) 0.85112(7) 0.88571(13) 0.0583(6) Uani 1 d . . .
N1 N 0.23114(16) 0.87282(7) 0.72475(11) 0.0342(5) Uani 1 d . . .
N2 N 0.12488(15) 0.95130(6) 0.76370(11) 0.0325(5) Uani 1 d . . .
N3 N 0.24269(16) 0.95289(7) 0.90046(11) 0.0331(5) Uani 1 d . . .
N4 N 0.34876(16) 0.87421(6) 0.86150(11) 0.0361(5) Uani 1 d . . .
N5 N 0.34532(15) 0.95237(6) 0.76904(11) 0.0306(5) Uani 1 d . . .
N6 N 0.33333(16) 0.97207(7) 0.47219(12) 0.0387(5) Uani 1 d . . .
H6 H 0.3287 0.9984 0.4500 0.046 Uiso 1 calc R . .
N7 N 0.26820(17) 1.00330(7) 0.33074(12) 0.0387(5) Uani 1 d . . .
N8 N 0.32103(18) 1.09616(7) 0.37007(12) 0.0403(6) Uani 1 d . . .
H8 H 0.3260 1.0698 0.3921 0.048 Uiso 1 calc R . .
N9 N 0.37787(16) 1.06527(7) 0.51214(11) 0.0363(5) Uani 1 d . . .
C1 C 0.2866(2) 0.83464(8) 0.71735(15) 0.0380(6) Uani 1 d . . .
C2 C 0.2565(2) 0.81533(9) 0.64864(15) 0.0408(6) Uani 1 d . . .
H2 H 0.2824 0.7882 0.6300 0.049 Uiso 1 calc R . .
C3 C 0.1863(2) 0.84191(9) 0.61550(15) 0.0397(6) Uani 1 d . . .
H3 H 0.1538 0.8378 0.5684 0.048 Uiso 1 calc R . .
C4 C 0.16821(19) 0.87789(8) 0.66329(14) 0.0347(6) Uani 1 d . . .
C5 C 0.0970(2) 0.91117(8) 0.65015(15) 0.0354(6) Uani 1 d . . .
C6 C 0.07679(19) 0.94501(8) 0.69696(13) 0.0338(6) Uani 1 d . . .
C7 C 0.0045(2) 0.98028(9) 0.68231(14) 0.0391(6) Uani 1 d . . .
H7 H -0.0396 0.9840 0.6395 0.047 Uiso 1 calc R . .
C8 C 0.0097(2) 1.00686(8) 0.73929(14) 0.0367(6) Uani 1 d . . .
H8 H -0.0300 1.0332 0.7448 0.044 Uiso 1 calc R . .
C9 C 0.08496(19) 0.98914(8) 0.79042(13) 0.0335(6) Uani 1 d . . .
C10 C 0.1108(2) 1.00685(8) 0.85821(14) 0.0345(6) Uani 1 d . . .
C11 C 0.18379(19) 0.98961(8) 0.90898(13) 0.0341(6) Uani 1 d . . .
C12 C 0.2112(2) 1.00854(9) 0.97769(14) 0.0397(6) Uani 1 d . . .
H12 H 0.1811 1.0342 0.9976 0.048 Uiso 1 calc R . .
C13 C 0.2867(2) 0.98368(9) 1.00920(14) 0.0403(6) Uani 1 d . . .
H13 H 0.3215 0.9888 1.0553 0.048 Uiso 1 calc R . .
C14 C 0.3059(2) 0.94820(8) 0.96141(13) 0.0358(6) Uani 1 d . . .
C15 C 0.3783(2) 0.91494(8) 0.97392(15) 0.0360(6) Uani 1 d . . .
C16 C 0.3977(2) 0.88080(8) 0.92745(14) 0.0378(6) Uani 1 d . . .
C17 C 0.4725(2) 0.84639(8) 0.94127(15) 0.0440(7) Uani 1 d . . .
H17 H 0.5180 0.8432 0.9835 0.053 Uiso 1 calc R . .
C18 C 0.4669(2) 0.81984(9) 0.88449(16) 0.0460(7) Uani 1 d . . .
H18 H 0.5079 0.7940 0.8785 0.055 Uiso 1 calc R . .
C19 C 0.3895(2) 0.83651(8) 0.83412(15) 0.0389(6) Uani 1 d . . .
C20 C 0.3586(2) 0.81742(8) 0.76806(15) 0.0396(6) Uani 1 d . . .
C21 C 0.0374(2) 0.91207(8) 0.57860(15) 0.0390(7) Uani 1 d . . .
C22 C 0.0792(2) 0.93012(11) 0.52179(16) 0.0526(8) Uani 1 d . . .
H22 H 0.1468 0.9411 0.5281 0.063 Uiso 1 calc R . .
C23 C 0.0257(3) 0.93264(12) 0.45599(18) 0.0634(9) Uani 1 d . . .
H23 H 0.0560 0.9448 0.4165 0.076 Uiso 1 calc R . .
C24 C -0.0722(3) 0.91743(13) 0.4474(2) 0.0658(10) Uani 1 d . . .
H24 H -0.1109 0.9197 0.4020 0.079 Uiso 1 calc R . .
C25 C -0.1140(3) 0.89919(15) 0.5034(2) 0.0748(11) Uani 1 d . . .
H25 H -0.1817 0.8883 0.4972 0.090 Uiso 1 calc R . .
C26 C -0.0589(2) 0.89626(13) 0.56937(18) 0.0620(9) Uani 1 d . . .
H26 H -0.0884 0.8831 0.6085 0.074 Uiso 1 calc R . .
C27 C 0.0545(2) 1.04753(8) 0.87622(14) 0.0359(6) Uani 1 d . . .
C28 C 0.0750(2) 1.08908(8) 0.84763(17) 0.0462(7) Uani 1 d . . .
H28 H 0.1291 1.0919 0.8184 0.055 Uiso 1 calc R . .
C29 C 0.0190(3) 1.12618(10) 0.86063(17) 0.0533(8) Uani 1 d . . .
H29 H 0.0345 1.1547 0.8410 0.064 Uiso 1 calc R . .
C30 C -0.0589(3) 1.12253(10) 0.90146(17) 0.0532(8) Uani 1 d . . .
H30 H -0.0988 1.1484 0.9096 0.064 Uiso 1 calc R . .
C31 C -0.0801(2) 1.08193(10) 0.93090(16) 0.0468(7) Uani 1 d . . .
H31 H -0.1339 1.0796 0.9604 0.056 Uiso 1 calc R . .
C32 C -0.0239(2) 1.04457(9) 0.91792(14) 0.0403(7) Uani 1 d . . .
H32 H -0.0395 1.0162 0.9381 0.048 Uiso 1 calc R . .
C33 C 0.4439(2) 0.91631(8) 1.04325(15) 0.0402(7) Uani 1 d . . .
C34 C 0.5418(2) 0.93147(10) 1.04465(15) 0.0492(7) Uani 1 d . . .
H34 H 0.5653 0.9431 1.0021 0.059 Uiso 1 calc R . .
C35 C 0.6061(3) 0.93012(11) 1.10646(16) 0.0556(8) Uani 1 d . . .
H35 H 0.6740 0.9404 1.1067 0.067 Uiso 1 calc R . .
C36 C 0.5725(3) 0.91405(11) 1.16696(17) 0.0571(9) Uani 1 d . . .
H36 H 0.6171 0.9127 1.2099 0.068 Uiso 1 calc R . .
C37 C 0.4761(3) 0.89994(12) 1.16688(17) 0.0623(9) Uani 1 d . . .
H37 H 0.4524 0.8891 1.2099 0.075 Uiso 1 calc R . .
C38 C 0.4118(3) 0.90115(11) 1.10465(16) 0.0528(8) Uani 1 d . . .
H38 H 0.3437 0.8912 1.1050 0.063 Uiso 1 calc R . .
C39 C 0.4043(2) 0.77368(10) 0.75279(17) 0.0483(7) Uani 1 d . . .
C40 C 0.4602(3) 0.76770(13) 0.6975(2) 0.0722(10) Uani 1 d . . .
H40 H 0.4719 0.7927 0.6674 0.087 Uiso 1 calc R . .
C41 C 0.5009(3) 0.72547(17) 0.6839(3) 0.0994(16) Uani 1 d . . .
H41 H 0.5381 0.7213 0.6438 0.119 Uiso 1 calc R . .
C42 C 0.4870(4) 0.69067(15) 0.7282(3) 0.0971(17) Uani 1 d . . .
H42 H 0.5179 0.6622 0.7209 0.117 Uiso 1 calc R . .
C43 C 0.4296(3) 0.69591(12) 0.7829(3) 0.0904(15) Uani 1 d . . .
H43 H 0.4182 0.6709 0.8129 0.108 Uiso 1 calc R . .
C44 C 0.3880(3) 0.73699(11) 0.7952(2) 0.0702(11) Uani 1 d . . .
H44 H 0.3472 0.7403 0.8335 0.084 Uiso 1 calc R . .
C45 C 0.3631(2) 0.96616(9) 0.54247(14) 0.0393(6) Uani 1 d . . .
C46 C 0.3612(2) 0.91883(9) 0.55550(16) 0.0448(7) Uani 1 d . . .
H46 H 0.3790 0.9043 0.6002 0.054 Uiso 1 calc R . .
C47 C 0.3302(2) 0.89838(10) 0.49426(15) 0.0434(7) Uani 1 d . . .
H47 H 0.3220 0.8666 0.4878 0.052 Uiso 1 calc R . .
C48 C 0.3116(2) 0.93112(9) 0.44068(15) 0.0408(6) Uani 1 d . . .
C49 C 0.2761(2) 0.92437(9) 0.37000(15) 0.0413(6) Uani 1 d . . .
C50 C 0.2592(2) 0.95785(9) 0.31868(14) 0.0398(6) Uani 1 d . . .
C51 C 0.2346(2) 0.94954(9) 0.24347(15) 0.0421(6) Uani 1 d . . .
H51 H 0.2248 0.9208 0.2210 0.051 Uiso 1 calc R . .
C52 C 0.2281(2) 0.98942(9) 0.21170(15) 0.0432(7) Uani 1 d . . .
H52 H 0.2123 0.9949 0.1619 0.052 Uiso 1 calc R . .
C53 C 0.2492(2) 1.02301(9) 0.26613(14) 0.0390(6) Uani 1 d . . .
C54 C 0.2554(2) 1.06880(9) 0.25166(14) 0.0407(6) Uani 1 d . . .
C55 C 0.2882(2) 1.10221(9) 0.30017(14) 0.0415(7) Uani 1 d . . .
C56 C 0.2916(2) 1.14888(9) 0.28717(15) 0.0476(7) Uani 1 d . . .
H56 H 0.2725 1.1633 0.2425 0.057 Uiso 1 calc R . .
C57 C 0.3261(2) 1.16971(9) 0.34780(15) 0.0489(7) Uani 1 d . . .
H57 H 0.3362 1.2014 0.3540 0.059 Uiso 1 calc R . .
C58 C 0.3449(2) 1.13640(9) 0.40090(14) 0.0416(6) Uani 1 d . . .
C59 C 0.3787(2) 1.14363(9) 0.47158(14) 0.0413(6) Uani 1 d . . .
C60 C 0.3896(2) 1.11029(9) 0.52337(14) 0.0370(6) Uani 1 d . . .
C61 C 0.4102(2) 1.11948(9) 0.59805(15) 0.0449(7) Uani 1 d . . .
H61 H 0.4206 1.1484 0.6199 0.054 Uiso 1 calc R . .
C62 C 0.4118(2) 1.07977(10) 0.63092(15) 0.0462(7) Uani 1 d . . .
H62 H 0.4239 1.0748 0.6811 0.055 Uiso 1 calc R . .
C63 C 0.3923(2) 1.04590(9) 0.57762(14) 0.0379(6) Uani 1 d . . .
C64 C 0.38730(19) 1.00001(9) 0.59193(14) 0.0367(6) Uani 1 d . . .
C65 C 0.2562(2) 0.87672(9) 0.34584(16) 0.0456(7) Uani 1 d . . .
C66 C 0.3333(3) 0.84579(10) 0.34944(18) 0.0590(8) Uani 1 d . . .
H66 H 0.3994 0.8544 0.3689 0.071 Uiso 1 calc R . .
C67 C 0.3159(3) 0.80273(11) 0.3254(2) 0.0691(10) Uani 1 d . . .
H67 H 0.3695 0.7812 0.3290 0.083 Uiso 1 calc R . .
C68 C 0.2224(3) 0.79046(11) 0.2964(2) 0.0729(11) Uani 1 d . . .
H68 H 0.2112 0.7608 0.2776 0.088 Uiso 1 calc R . .
C69 C 0.1444(3) 0.82061(11) 0.29405(18) 0.0631(9) Uani 1 d . . .
H69 H 0.0781 0.8115 0.2756 0.076 Uiso 1 calc R . .
C70 C 0.1615(2) 0.86392(10) 0.31827(16) 0.0501(7) Uani 1 d . . .
H70 H 0.1073 0.8851 0.3159 0.060 Uiso 1 calc R . .
C71 C 0.2246(2) 1.08436(9) 0.17871(15) 0.0418(7) Uani 1 d . . .
C72 C 0.2918(3) 1.10479(10) 0.13805(15) 0.0496(7) Uani 1 d . . .
H72 H 0.3609 1.1078 0.1563 0.060 Uiso 1 calc R . .
C73 C 0.2592(3) 1.12095(10) 0.07077(17) 0.0550(8) Uani 1 d . . .
H73 H 0.3058 1.1354 0.0430 0.066 Uiso 1 calc R . .
C74 C 0.1607(3) 1.11639(10) 0.04389(16) 0.0564(9) Uani 1 d . . .
H74 H 0.1384 1.1279 -0.0023 0.068 Uiso 1 calc R . .
C75 C 0.0944(3) 1.09547(10) 0.08293(17) 0.0544(8) Uani 1 d . . .
H75 H 0.0258 1.0919 0.0636 0.065 Uiso 1 calc R . .
C76 C 0.1252(2) 1.07940(10) 0.14982(16) 0.0477(7) Uani 1 d . . .
H76 H 0.0779 1.0647 0.1767 0.057 Uiso 1 calc R . .
C77 C 0.4018(2) 1.19117(9) 0.49354(14) 0.0466(7) Uani 1 d . . .
C78 C 0.4946(3) 1.20787(11) 0.4937(3) 0.0854(14) Uani 1 d . . .
H78 H 0.5470 1.1890 0.4795 0.102 Uiso 1 calc R . .
C79 C 0.5170(4) 1.25183(13) 0.5138(3) 0.110(2) Uani 1 d . . .
H79 H 0.5841 1.2630 0.5136 0.132 Uiso 1 calc R . .
C80 C 0.4445(5) 1.27848(12) 0.5336(2) 0.0885(15) Uani 1 d . . .
H80 H 0.4601 1.3087 0.5488 0.106 Uiso 1 calc R . .
C81 C 0.3503(5) 1.26335(12) 0.5323(2) 0.0916(15) Uani 1 d . . .
H81 H 0.2984 1.2830 0.5449 0.110 Uiso 1 calc R . .
C82 C 0.3273(4) 1.21906(12) 0.5126(2) 0.0854(13) Uani 1 d . . .
H82 H 0.2599 1.2081 0.5124 0.102 Uiso 1 calc R . .
C83 C 0.4066(2) 0.98605(8) 0.66748(14) 0.0374(6) Uani 1 d . . .
C84 C 0.4976(2) 0.99449(9) 0.70722(16) 0.0451(7) Uani 1 d . . .
H84 H 0.5517 1.0085 0.6859 0.054 Uiso 1 calc R . .
C85 C 0.5090(2) 0.98248(9) 0.77748(15) 0.0456(7) Uani 1 d . . .
H85 H 0.5707 0.9888 0.8061 0.055 Uiso 1 calc R . .
C86 C 0.4330(2) 0.96175(8) 0.80644(15) 0.0391(6) Uani 1 d . . .
H86 H 0.4424 0.9535 0.8556 0.047 Uiso 1 calc R . .
C87 C 0.3335(2) 0.96505(8) 0.70136(14) 0.0358(6) Uani 1 d . . .
H87 H 0.2701 0.9592 0.6746 0.043 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'
H H 0.0000 0.0000 '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'
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
Ru1 C1CO 1.811(3) . ?
Ru1 N4 2.012(2) . ?
Ru1 N2 2.0185(19) . ?
Ru1 N1 2.022(2) . ?
Ru1 N3 2.025(2) . ?
Ru1 N5 2.150(2) . ?
C1CO O1CO 1.126(3) . ?
N1 C1 1.359(3) . ?
N1 C4 1.360(3) . ?
N2 C9 1.353(3) . ?
N2 C6 1.358(3) . ?
N3 C14 1.354(3) . ?
N3 C11 1.354(3) . ?
N4 C16 1.351(3) . ?
N4 C19 1.360(3) . ?
N5 C87 1.318(3) . ?
N5 C86 1.324(3) . ?
N6 C45 1.348(3) . ?
N6 C48 1.362(3) . ?
N7 C53 1.345(3) . ?
N7 C50 1.362(3) . ?
N8 C58 1.343(3) . ?
N8 C55 1.350(3) . ?
N9 C60 1.350(3) . ?
N9 C63 1.350(3) . ?
C1 C20 1.374(4) . ?
C1 C2 1.428(4) . ?
C2 C3 1.323(4) . ?
C3 C4 1.425(4) . ?
C4 C5 1.366(4) . ?
C5 C6 1.374(4) . ?
C5 C21 1.487(4) . ?
C6 C7 1.422(4) . ?
C7 C8 1.321(4) . ?
C8 C9 1.411(4) . ?
C9 C10 1.385(4) . ?
C10 C11 1.383(4) . ?
C10 C27 1.470(4) . ?
C11 C12 1.417(4) . ?
C12 C13 1.330(4) . ?
C13 C14 1.418(4) . ?
C14 C15 1.376(4) . ?
C15 C16 1.373(4) . ?
C15 C33 1.489(4) . ?
C16 C17 1.424(4) . ?
C17 C18 1.318(4) . ?
C18 C19 1.410(4) . ?
C19 C20 1.385(4) . ?
C20 C39 1.466(4) . ?
C21 C26 1.354(4) . ?
C21 C22 1.360(4) . ?
C22 C23 1.361(4) . ?
C23 C24 1.368(5) . ?
C24 C25 1.350(6) . ?
C25 C26 1.373(5) . ?
C27 C32 1.367(4) . ?
C27 C28 1.375(4) . ?
C28 C29 1.358(4) . ?
C29 C30 1.353(5) . ?
C30 C31 1.360(4) . ?
C31 C32 1.366(4) . ?
C33 C38 1.346(4) . ?
C33 C34 1.371(4) . ?
C34 C35 1.368(4) . ?
C35 C36 1.348(5) . ?
C36 C37 1.345(5) . ?
C37 C38 1.374(5) . ?
C39 C40 1.348(5) . ?
C39 C44 1.373(5) . ?
C40 C41 1.391(5) . ?
C41 C42 1.345(7) . ?
C42 C43 1.349(7) . ?
C43 C44 1.360(5) . ?
C45 C64 1.378(4) . ?
C45 C46 1.417(4) . ?
C46 C47 1.325(4) . ?
C47 C48 1.397(4) . ?
C48 C49 1.375(4) . ?
C49 C50 1.381(4) . ?
C49 C65 1.491(4) . ?
C50 C51 1.436(4) . ?
C51 C52 1.317(4) . ?
C52 C53 1.429(4) . ?
C53 C54 1.381(4) . ?
C54 C55 1.380(4) . ?
C54 C71 1.461(4) . ?
C55 C56 1.399(4) . ?
C56 C57 1.332(4) . ?
C57 C58 1.403(4) . ?
C58 C59 1.372(4) . ?
C59 C60 1.379(4) . ?
C59 C77 1.484(4) . ?
C60 C61 1.426(4) . ?
C61 C62 1.322(4) . ?
C62 C63 1.418(4) . ?
C63 C64 1.382(4) . ?
C64 C83 1.473(4) . ?
C65 C70 1.363(4) . ?
C65 C66 1.366(4) . ?
C66 C67 1.359(4) . ?
C67 C68 1.350(5) . ?
C68 C69 1.362(5) . ?
C69 C70 1.366(4) . ?
C71 C72 1.371(4) . ?
C71 C76 1.380(4) . ?
C72 C73 1.376(4) . ?
C73 C74 1.358(5) . ?
C74 C75 1.350(5) . ?
C75 C76 1.364(4) . ?
C77 C78 1.326(5) . ?
C77 C82 1.362(5) . ?
C78 C79 1.374(5) . ?
C79 C80 1.324(7) . ?
C80 C81 1.324(7) . ?
C81 C82 1.382(6) . ?
C83 C87 1.362(4) . ?
C83 C84 1.375(4) . ?
C84 C85 1.358(4) . ?
C85 C86 1.341(4) . ?
