#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:58:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179164 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/25/4312542.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_4312542
loop_
_publ_author_name
'Rama Acharyya'
'Shie-Ming Peng'
'Gene-Hsiang Lee'
'Samaresh Bhattacharya'
_publ_section_title
;
 An Unprecedented Oxidative Migration of a Methyl Group from
 2-(2',6'-Dimethylphenylazo)-4-methylphenol Mediated by Ruthenium and
 Osmium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7378
_journal_page_last               7380
_journal_paper_doi               10.1021/ic034968i
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C51 H42 N2 O2 P2 Ru'
_chemical_formula_weight         877.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 112.663(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1758(7)
_cell_length_b                   12.0548(4)
_cell_length_c                   20.6448(8)
_cell_measurement_reflns_used    6356
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.66
_cell_measurement_theta_min      2.43
_cell_volume                     4174.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART ApexCCD area detector'
_diffrn_measurement_method       'phi and 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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41083
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.9614
_exptl_absorpt_correction_T_min  0.8777
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0473P)²+1.3294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                8020
_reflns_number_total             9594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034968isi20030815_044208.cif
_cod_data_source_block           ic9656
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               4312542
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.267776(14) 0.22640(2) 0.202019(12) 0.03158(8) Uani 1 1 d . . .
P1 P 0.30069(5) 0.03651(7) 0.22139(4) 0.03468(18) Uani 1 1 d . . .
P2 P 0.24203(5) 0.42010(7) 0.18610(4) 0.03490(18) Uani 1 1 d . . .
O1 O 0.42564(16) 0.2607(2) 0.19001(18) 0.0693(8) Uani 1 1 d . . .
O2 O 0.18329(13) 0.19176(19) 0.09474(11) 0.0439(5) Uani 1 1 d . . .
N1 N 0.16325(15) 0.20578(19) 0.21564(13) 0.0324(5) Uani 1 1 d . . .
N2 N 0.15782(15) 0.2183(2) 0.27520(13) 0.0366(6) Uani 1 1 d . . .
C1 C 0.3651(2) 0.2482(3) 0.19395(19) 0.0433(8) Uani 1 1 d . . .
C2 C 0.11201(19) 0.1751(3) 0.09439(17) 0.0421(7) Uani 1 1 d . . .
C3 C 0.0459(2) 0.1497(4) 0.03206(19) 0.0603(10) Uani 1 1 d . . .
H3A H 0.0526 0.1441 -0.0103 0.072 Uiso 1 1 calc R . .
C4 C -0.0274(2) 0.1335(4) 0.0337(2) 0.0671(12) Uani 1 1 d . . .
H4A H -0.0693 0.1156 -0.0080 0.081 Uiso 1 1 calc R . .
C5 C -0.0433(2) 0.1422(3) 0.0950(2) 0.0554(10) Uani 1 1 d . . .
C6 C 0.01970(19) 0.1664(3) 0.15575(18) 0.0449(8) Uani 1 1 d . . .
H6A H 0.0118 0.1725 0.1975 0.054 Uiso 1 1 calc R . .
C7 C 0.09596(18) 0.1819(3) 0.15589(16) 0.0368(7) Uani 1 1 d . . .
C8 C 0.23300(19) 0.2441(2) 0.32657(16) 0.0363(7) Uani 1 1 d . . .
C9 C 0.2367(2) 0.2675(3) 0.39476(17) 0.0448(8) Uani 1 1 d . . .
C10 C 0.3115(3) 0.2882(3) 0.44585(19) 0.0574(10) Uani 1 1 d . . .
H10A H 0.3167 0.3023 0.4917 0.069 Uiso 1 1 calc R . .
C11 C 0.3784(2) 0.2884(3) 0.42984(19) 0.0591(10) Uani 1 1 d . . .
H11A H 0.4281 0.3010 0.4653 0.071 Uiso 1 1 calc R . .
C12 C 0.3733(2) 0.2702(3) 0.36207(18) 0.0495(8) Uani 1 1 d . . .
H12A H 0.4194 0.2719 0.3527 0.059 Uiso 1 1 calc R . .
C13 C 0.30018(19) 0.2494(2) 0.30758(16) 0.0355(7) Uani 1 1 d . . .
C14 C -0.1263(2) 0.1242(4) 0.0934(2) 0.0813(14) Uani 1 1 d . . .
H14A H -0.1257 0.1336 0.1398 0.122 Uiso 1 1 calc R . .
H14B H -0.1438 0.0505 0.0771 0.122 Uiso 1 1 calc R . .
H14C H -0.1621 0.1772 0.0623 0.122 Uiso 1 1 calc R . .
C15 C 0.1632(3) 0.2732(3) 0.4104(2) 0.0615(10) Uani 1 1 d . . .
H15A H 0.1776 0.2887 0.4594 0.092 Uiso 1 1 calc R . .
H15B H 0.1356 0.2036 0.3990 0.092 Uiso 1 1 calc R . .
H15C H 0.1291 0.3311 0.3829 0.092 Uiso 1 1 calc R . .
C16 C 0.33617(19) -0.0292(3) 0.15880(17) 0.0401(7) Uani 1 1 d . . .
C17 C 0.3145(2) 0.0123(3) 0.09186(19) 0.0505(9) Uani 1 1 d . . .
H17A H 0.2817 0.0744 0.0782 0.061 Uiso 1 1 calc R . .
C18 C 0.3415(3) -0.0381(3) 0.0447(2) 0.0621(10) Uani 1 1 d . . .
H18A H 0.3268 -0.0095 -0.0004 0.075 Uiso 1 1 calc R . .
C19 C 0.3894(3) -0.1294(3) 0.0642(2) 0.0662(12) Uani 1 1 d . . .
H19A H 0.4081 -0.1622 0.0327 0.079 Uiso 1 1 calc R . .
C20 C 0.4102(2) -0.1731(3) 0.1304(2) 0.0651(11) Uani 1 1 d . . .
H20A H 0.4420 -0.2362 0.1433 0.078 Uiso 1 1 calc R . .
C21 C 0.3840(2) -0.1236(3) 0.1777(2) 0.0517(9) Uani 1 1 d . . .
H21A H 0.3982 -0.1534 0.2225 0.062 Uiso 1 1 calc R . .
C22 C 0.38409(19) 0.0041(3) 0.30427(17) 0.0414(7) Uani 1 1 d . . .
C23 C 0.4589(2) 0.0425(3) 0.3119(2) 0.0552(9) Uani 1 1 d . . .
H23A H 0.4642 0.0861 0.2768 0.066 Uiso 1 1 calc R . .
C24 C 0.5257(2) 0.0171(3) 0.3711(2) 0.0635(11) Uani 1 1 d . . .
H24A H 0.5755 0.0426 0.3750 0.076 Uiso 1 1 calc R . .
C25 C 0.5186(3) -0.0452(4) 0.4234(2) 0.0698(12) Uani 1 1 d . . .
H25A H 0.5635 -0.0638 0.4627 0.084 Uiso 1 1 calc R . .
C26 C 0.4450(3) -0.0801(4) 0.4176(2) 0.0778(13) Uani 1 1 d . . .
H26A H 0.4398 -0.1204 0.4540 0.093 Uiso 1 1 calc R . .
C27 C 0.3779(2) -0.0567(3) 0.3583(2) 0.0618(10) Uani 1 1 d . . .
H27A H 0.3283 -0.0822 0.3551 0.074 Uiso 1 1 calc R . .
C28 C 0.21973(18) -0.0556(2) 0.21861(17) 0.0391(7) Uani 1 1 d . . .
C29 C 0.1854(2) -0.1290(3) 0.16325(19) 0.0498(8) Uani 1 1 d . . .
H29A H 0.2039 -0.1317 0.1271 0.060 Uiso 1 1 calc R . .
C30 C 0.1237(2) -0.1983(3) 0.1615(2) 0.0665(11) Uani 1 1 d . . .
H30A H 0.1002 -0.2459 0.1237 0.080 Uiso 1 1 calc R . .
C31 C 0.0974(2) -0.1971(4) 0.2147(3) 0.0694(12) Uani 1 1 d . . .
H31A H 0.0571 -0.2454 0.2138 0.083 Uiso 1 1 calc R . .
C32 C 0.1301(2) -0.1250(3) 0.2699(2) 0.0635(11) Uani 1 1 d . . .
H32A H 0.1122 -0.1250 0.3064 0.076 Uiso 1 1 calc R . .
C33 C 0.1893(2) -0.0525(3) 0.2713(2) 0.0500(9) Uani 1 1 d . . .
H33A H 0.2092 -0.0012 0.3076 0.060 Uiso 1 1 calc R . .
C34 C 0.25073(18) 0.4855(3) 0.10938(16) 0.0382(7) Uani 1 1 d . . .
C35 C 0.2503(2) 0.5999(3) 0.1046(2) 0.0533(9) Uani 1 1 d . . .
H35A H 0.2491 0.6428 0.1417 0.064 Uiso 1 1 calc R . .
C36 C 0.2515(2) 0.6509(3) 0.0454(2) 0.0605(10) Uani 1 1 d . . .
H36A H 0.2498 0.7279 0.0421 0.073 Uiso 1 1 calc R . .
C37 C 0.2552(3) 0.5885(3) -0.0087(2) 0.0625(11) Uani 1 1 d . . .
H37A H 0.2560 0.6231 -0.0487 0.075 Uiso 1 1 calc R . .
C38 C 0.2576(3) 0.4760(3) -0.0041(2) 0.0630(11) Uani 1 1 d . . .
H38A H 0.2611 0.4338 -0.0405 0.076 Uiso 1 1 calc R . .
C39 C 0.2549(2) 0.4240(3) 0.05525(18) 0.0511(9) Uani 1 1 d . . .
H39A H 0.2559 0.3470 0.0580 0.061 Uiso 1 1 calc R . .
C40 C 0.30767(19) 0.5089(3) 0.25675(17) 0.0400(7) Uani 1 1 d . . .
C41 C 0.3886(2) 0.4970(3) 0.2759(2) 0.0545(9) Uani 1 1 d . . .
H41A H 0.4074 0.4436 0.2536 0.065 Uiso 1 1 calc R . .
C42 C 0.4426(2) 0.5621(3) 0.3274(2) 0.0678(12) Uani 1 1 d . . .
H42A H 0.4970 0.5537 0.3387 0.081 Uiso 1 1 calc R . .
C43 C 0.4157(3) 0.6382(4) 0.3612(3) 0.0897(16) Uani 1 1 d . . .
H43A H 0.4517 0.6814 0.3966 0.108 Uiso 1 1 calc R . .
C44 C 0.3360(3) 0.6512(5) 0.3432(3) 0.104(2) Uani 1 1 d . . .
H44A H 0.3178 0.7035 0.3667 0.125 Uiso 1 1 calc R . .
C45 C 0.2814(2) 0.5881(4) 0.2906(2) 0.0707(12) Uani 1 1 d . . .
H45A H 0.2270 0.5992 0.2781 0.085 Uiso 1 1 calc R . .
C46 C 0.14075(19) 0.4605(3) 0.17435(17) 0.0413(7) Uani 1 1 d . . .
C47 C 0.1168(2) 0.4597(3) 0.2305(2) 0.0468(8) Uani 1 1 d . . .
H47A H 0.1530 0.4394 0.2747 0.056 Uiso 1 1 calc R . .
C48 C 0.0403(2) 0.4887(3) 0.2218(2) 0.0603(10) Uani 1 1 d . . .
H48A H 0.0253 0.4882 0.2601 0.072 Uiso 1 1 calc R . .
C49 C -0.0133(3) 0.5181(4) 0.1574(3) 0.0795(14) Uani 1 1 d . . .
H49A H -0.0648 0.5385 0.1516 0.095 Uiso 1 1 calc R . .
C50 C 0.0082(3) 0.5176(5) 0.1018(3) 0.0933(17) Uani 1 1 d . . .
H50A H -0.0287 0.5371 0.0576 0.112 Uiso 1 1 calc R . .
C51 C 0.0854(2) 0.4880(4) 0.1100(2) 0.0711(13) Uani 1 1 d . . .
H51B H 0.0993 0.4870 0.0712 0.085 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
C1 Ru N1 177.21(13) . . ?
C1 Ru C13 100.55(14) . . ?
N1 Ru C13 76.75(11) . . ?
C1 Ru O2 104.86(13) . . ?
N1 Ru O2 77.83(9) . . ?
C13 Ru O2 154.59(11) . . ?
C1 Ru P1 87.98(10) . . ?
N1 Ru P1 92.70(7) . . ?
C13 Ru P1 90.04(8) . . ?
O2 Ru P1 91.12(6) . . ?
C1 Ru P2 89.54(10) . . ?
N1 Ru P2 89.69(7) . . ?
C13 Ru P2 88.56(8) . . ?
O2 Ru P2 91.34(6) . . ?
P1 Ru P2 176.88(3) . . ?
C28 P1 C16 102.30(14) . . ?
C28 P1 C22 105.40(15) . . ?
C16 P1 C22 100.17(15) . . ?
C28 P1 Ru 115.83(10) . . ?
C16 P1 Ru 115.78(11) . . ?
C22 P1 Ru 115.34(10) . . ?
C46 P2 C34 100.89(15) . . ?
C46 P2 C40 105.30(15) . . ?
C34 P2 C40 100.98(14) . . ?
C46 P2 Ru 114.45(11) . . ?
C34 P2 Ru 117.68(10) . . ?
C40 P2 Ru 115.49(11) . . ?
C2 O2 Ru 109.94(19) . . ?
N2 N1 C7 120.6(3) . . ?
N2 N1 Ru 122.6(2) . . ?
C7 N1 Ru 116.74(19) . . ?
N1 N2 C8 109.8(2) . . ?
O1 C1 Ru 178.8(3) . . ?
O2 C2 C7 122.3(3) . . ?
O2 C2 C3 122.0(3) . . ?
C7 C2 C3 115.7(3) . . ?
C4 C3 C2 120.3(4) . . ?
C3 C4 C5 123.7(3) . . ?
C6 C5 C4 116.9(3) . . ?
C6 C5 C14 121.8(4) . . ?
C4 C5 C14 121.3(3) . . ?
C5 C6 C7 120.7(3) . . ?
N1 C7 C6 124.2(3) . . ?
N1 C7 C2 113.2(3) . . ?
C6 C7 C2 122.6(3) . . ?
N2 C8 C9 117.1(3) . . ?
N2 C8 C13 119.4(3) . . ?
C9 C8 C13 123.4(3) . . ?
C10 C9 C8 116.8(3) . . ?
C10 C9 C15 121.7(3) . . ?
C8 C9 C15 121.5(3) . . ?
C11 C10 C9 121.1(3) . . ?
C10 C11 C12 121.4(4) . . ?
C11 C12 C13 121.1(3) . . ?
C12 C13 C8 116.1(3) . . ?
C12 C13 Ru 132.7(3) . . ?
C8 C13 Ru 111.3(2) . . ?
C17 C16 C21 119.0(3) . . ?
C17 C16 P1 120.6(3) . . ?
C21 C16 P1 120.4(3) . . ?
C16 C17 C18 120.2(4) . . ?
C19 C18 C17 120.3(4) . . ?
C18 C19 C20 120.0(4) . . ?
C19 C20 C21 120.2(4) . . ?
C20 C21 C16 120.3(4) . . ?
C27 C22 C23 117.9(3) . . ?
C27 C22 P1 124.9(3) . . ?
C23 C22 P1 117.1(3) . . ?
C24 C23 C22 121.0(4) . . ?
C25 C24 C23 120.2(4) . . ?
C24 C25 C26 119.3(4) . . ?
C25 C26 C27 121.1(4) . . ?
C22 C27 C26 120.4(4) . . ?
C29 C28 C33 118.1(3) . . ?
C29 C28 P1 120.9(3) . . ?
C33 C28 P1 121.0(3) . . ?
C28 C29 C30 120.4(4) . . ?
C31 C30 C29 120.4(4) . . ?
C30 C31 C32 120.2(4) . . ?
C31 C32 C33 120.3(4) . . ?
C32 C33 C28 120.4(4) . . ?
C39 C34 C35 118.9(3) . . ?
C39 C34 P2 121.6(3) . . ?
C35 C34 P2 119.4(3) . . ?
C36 C35 C34 120.5(4) . . ?
C37 C36 C35 120.1(4) . . ?
C38 C37 C36 120.1(4) . . ?
C37 C38 C39 120.0(4) . . ?
C34 C39 C38 120.4(3) . . ?
C45 C40 C41 118.0(3) . . ?
C45 C40 P2 124.3(3) . . ?
C41 C40 P2 117.7(3) . . ?
C40 C41 C42 121.8(4) . . ?
C43 C42 C41 119.5(4) . . ?
C42 C43 C44 119.7(4) . . ?
C43 C44 C45 121.2(4) . . ?
C40 C45 C44 119.8(4) . . ?
C51 C46 C47 117.6(3) . . ?
C51 C46 P2 121.5(3) . . ?
C47 C46 P2 120.8(3) . . ?
C48 C47 C46 121.1(4) . . ?
C49 C48 C47 120.0(4) . . ?
C50 C49 C48 120.0(4) . . ?
C49 C50 C51 120.4(4) . . ?
C46 C51 C50 120.9(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
Ru C1 1.858(3) . ?
Ru N1 2.040(2) . ?
Ru C13 2.045(3) . ?
Ru O2 2.195(2) . ?
Ru P1 2.3608(8) . ?
Ru P2 2.3792(8) . ?
P1 C28 1.827(3) . ?
P1 C16 1.832(3) . ?
P1 C22 1.838(3) . ?
P2 C46 1.828(3) . ?
P2 C34 1.830(3) . ?
P2 C40 1.832(3) . ?
O1 C1 1.144(4) . ?
O2 C2 1.308(4) . ?
N1 N2 1.280(3) . ?
N1 C7 1.392(4) . ?
N2 C8 1.404(4) . ?
C2 C7 1.410(4) . ?
C2 C3 1.415(5) . ?
C3 C4 1.360(5) . ?
C4 C5 1.405(6) . ?
C5 C6 1.365(5) . ?
C5 C14 1.512(5) . ?
C6 C7 1.398(4) . ?
C8 C9 1.412(4) . ?
C8 C13 1.421(4) . ?
C9 C10 1.385(5) . ?
C9 C15 1.492(5) . ?
C10 C11 1.378(6) . ?
C11 C12 1.384(5) . ?
C12 C13 1.394(5) . ?
C16 C17 1.377(5) . ?
C16 C21 1.394(5) . ?
C17 C18 1.387(5) . ?
C18 C19 1.365(6) . ?
C19 C20 1.375(6) . ?
C20 C21 1.376(5) . ?
C22 C27 1.376(5) . ?
C22 C23 1.386(5) . ?
C23 C24 1.384(5) . ?
C24 C25 1.363(6) . ?
C25 C26 1.363(6) . ?
C26 C27 1.383(6) . ?
C28 C29 1.389(5) . ?
C28 C33 1.398(5) . ?
C29 C30 1.389(5) . ?
C30 C31 1.356(6) . ?
C31 C32 1.373(6) . ?
C32 C33 1.378(5) . ?
C34 C39 1.367(4) . ?
C34 C35 1.383(5) . ?
C35 C36 1.375(5) . ?
C36 C37 1.370(5) . ?
C37 C38 1.358(5) . ?
C38 C39 1.394(5) . ?
C40 C45 1.372(5) . ?
C40 C41 1.376(5) . ?
C41 C42 1.379(5) . ?
C42 C43 1.353(6) . ?
C43 C44 1.360(7) . ?
C44 C45 1.384(6) . ?
C46 C51 1.363(5) . ?
C46 C47 1.386(5) . ?
C47 C48 1.377(5) . ?
C48 C49 1.358(6) . ?
C49 C50 1.347(6) . ?
C50 C51 1.392(6) . ?
