#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:58:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179164 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/25/4312543.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_4312543
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 Os P2'
_chemical_formula_weight         967.01
_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                 112.7269(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2014(1)
_cell_length_b                   12.0662(1)
_cell_length_c                   20.6995(2)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.21
_cell_volume                     4193.09(6)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω 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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       19
_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       -20
_diffrn_reflns_number            24212
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    3.161
_exptl_absorpt_correction_T_max  0.544
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.530
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.315
_refine_ls_extinction_coef       0.00365(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         9645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0521P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                6772
_reflns_number_total             9645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034968isi20030815_044234.cif
_cod_data_source_block           ic9300
_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               4312543
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
Os Os 0.267962(10) 0.226351(16) 0.202337(9) 0.03472(9) Uani 1 1 d . . .
P1 P 0.30052(8) 0.03607(10) 0.22078(6) 0.0378(3) Uani 1 1 d . . .
P2 P 0.24205(7) 0.41947(10) 0.18518(6) 0.0372(3) Uani 1 1 d . . .
O1 O 0.4243(3) 0.2605(3) 0.1891(3) 0.0709(12) Uani 1 1 d . . .
O2 O 0.18175(19) 0.1907(3) 0.09535(15) 0.0450(8) Uani 1 1 d . . .
N1 N 0.1623(2) 0.2066(3) 0.21589(19) 0.0354(9) Uani 1 1 d . . .
N2 N 0.1572(2) 0.2188(3) 0.2758(2) 0.0404(9) Uani 1 1 d . . .
C1 C 0.3656(3) 0.2480(4) 0.1935(3) 0.0480(13) Uani 1 1 d . . .
C2 C 0.1110(3) 0.1743(4) 0.0955(2) 0.0437(11) Uani 1 1 d . . .
C3 C 0.0450(3) 0.1491(5) 0.0334(3) 0.0658(16) Uani 1 1 d . . .
H3A H 0.0517 0.1438 -0.0088 0.079 Uiso 1 1 calc R . .
C4 C -0.0281(3) 0.1326(5) 0.0348(3) 0.0726(17) Uani 1 1 d . . .
H4A H -0.0699 0.1145 -0.0070 0.087 Uiso 1 1 calc R . .
C5 C -0.0442(3) 0.1413(5) 0.0958(3) 0.0570(14) Uani 1 1 d . . .
C6 C 0.0189(3) 0.1665(4) 0.1561(3) 0.0493(12) Uani 1 1 d . . .
H6A H 0.0109 0.1738 0.1976 0.059 Uiso 1 1 calc R . .
C7 C 0.0947(3) 0.1814(4) 0.1567(2) 0.0404(11) Uani 1 1 d . . .
C8 C 0.2322(3) 0.2456(3) 0.3270(3) 0.0379(11) Uani 1 1 d . . .
C9 C 0.2347(4) 0.2675(4) 0.3944(3) 0.0507(14) Uani 1 1 d . . .
C10 C 0.3097(4) 0.2890(4) 0.4465(3) 0.0588(15) Uani 1 1 d . . .
H10A H 0.3144 0.3036 0.4920 0.071 Uiso 1 1 calc R . .
C11 C 0.3776(4) 0.2887(5) 0.4307(3) 0.0651(16) Uani 1 1 d . . .
H11A H 0.4271 0.3007 0.4663 0.078 Uiso 1 1 calc R . .
C12 C 0.3729(3) 0.2709(4) 0.3628(3) 0.0517(13) Uani 1 1 d . . .
H12A H 0.4190 0.2738 0.3536 0.062 Uiso 1 1 calc R . .
C13 C 0.2995(3) 0.2488(4) 0.3083(3) 0.0399(11) Uani 1 1 d . . .
C14 C -0.1271(3) 0.1234(6) 0.0937(3) 0.085(2) Uani 1 1 d . . .
H14A H -0.1268 0.1327 0.1398 0.127 Uiso 1 1 calc R . .
H14B H -0.1446 0.0499 0.0773 0.127 Uiso 1 1 calc R . .
H14C H -0.1627 0.1765 0.0626 0.127 Uiso 1 1 calc R . .
C15 C 0.1612(4) 0.2751(5) 0.4100(3) 0.0676(17) Uani 1 1 d . . .
H15A H 0.1758 0.2906 0.4589 0.101 Uiso 1 1 calc R . .
H15B H 0.1328 0.2062 0.3985 0.101 Uiso 1 1 calc R . .
H15C H 0.1278 0.3336 0.3827 0.101 Uiso 1 1 calc R . .
C16 C 0.3361(3) -0.0290(4) 0.1583(2) 0.0417(11) Uani 1 1 d . . .
C17 C 0.3145(3) 0.0120(4) 0.0910(3) 0.0526(13) Uani 1 1 d . . .
H17A H 0.2819 0.0743 0.0773 0.063 Uiso 1 1 calc R . .
C18 C 0.3408(3) -0.0386(5) 0.0440(3) 0.0630(15) Uani 1 1 d . . .
H18A H 0.3259 -0.0108 -0.0012 0.076 Uiso 1 1 calc R . .
C19 C 0.3892(4) -0.1305(5) 0.0645(3) 0.0712(17) Uani 1 1 d . . .
H19A H 0.4076 -0.1639 0.0331 0.085 Uiso 1 1 calc R . .
C20 C 0.4106(3) -0.1732(5) 0.1304(4) 0.0689(16) Uani 1 1 d . . .
H20A H 0.4432 -0.2354 0.1434 0.083 Uiso 1 1 calc R . .
C21 C 0.3838(3) -0.1242(4) 0.1778(3) 0.0541(13) Uani 1 1 d . . .
H21A H 0.3974 -0.1542 0.2223 0.065 Uiso 1 1 calc R . .
C22 C 0.3835(3) 0.0040(4) 0.3038(2) 0.0432(11) Uani 1 1 d . . .
C23 C 0.4585(3) 0.0424(4) 0.3123(3) 0.0580(14) Uani 1 1 d . . .
H23A H 0.4640 0.0862 0.2775 0.070 Uiso 1 1 calc R . .
C24 C 0.5249(3) 0.0170(5) 0.3711(3) 0.0669(16) Uani 1 1 d . . .
H24A H 0.5747 0.0424 0.3750 0.080 Uiso 1 1 calc R . .
C25 C 0.5180(4) -0.0451(5) 0.4234(3) 0.0749(17) Uani 1 1 d . . .
H25A H 0.5627 -0.0632 0.4630 0.090 Uiso 1 1 calc R . .
C26 C 0.4435(4) -0.0806(6) 0.4165(3) 0.0824(19) Uani 1 1 d . . .
H26A H 0.4377 -0.1206 0.4526 0.099 Uiso 1 1 calc R . .
C27 C 0.3770(4) -0.0577(5) 0.3566(3) 0.0653(16) Uani 1 1 d . . .
H27A H 0.3275 -0.0846 0.3524 0.078 Uiso 1 1 calc R . .
C28 C 0.2191(3) -0.0564(4) 0.2172(2) 0.0401(11) Uani 1 1 d . . .
C29 C 0.1844(3) -0.1295(4) 0.1625(3) 0.0522(13) Uani 1 1 d . . .
H29A H 0.2031 -0.1329 0.1266 0.063 Uiso 1 1 calc R . .
C30 C 0.1224(3) -0.1974(5) 0.1600(3) 0.0670(16) Uani 1 1 d . . .
H30A H 0.0986 -0.2443 0.1219 0.080 Uiso 1 1 calc R . .
C31 C 0.0961(4) -0.1961(5) 0.2131(4) 0.0724(18) Uani 1 1 d . . .
H31A H 0.0558 -0.2442 0.2122 0.087 Uiso 1 1 calc R . .
C32 C 0.1285(3) -0.1249(5) 0.2675(3) 0.0674(17) Uani 1 1 d . . .
H32A H 0.1102 -0.1247 0.3037 0.081 Uiso 1 1 calc R . .
C33 C 0.1880(3) -0.0527(4) 0.2695(3) 0.0507(13) Uani 1 1 d . . .
H33A H 0.2077 -0.0014 0.3057 0.061 Uiso 1 1 calc R . .
C34 C 0.2509(3) 0.4844(4) 0.1085(2) 0.0416(11) Uani 1 1 d . . .
C35 C 0.2488(3) 0.5993(4) 0.1026(3) 0.0574(14) Uani 1 1 d . . .
H35A H 0.2464 0.6420 0.1392 0.069 Uiso 1 1 calc R . .
C36 C 0.2502(3) 0.6507(5) 0.0439(3) 0.0651(15) Uani 1 1 d . . .
H36A H 0.2485 0.7276 0.0406 0.078 Uiso 1 1 calc R . .
C37 C 0.2543(3) 0.5880(5) -0.0096(3) 0.0655(16) Uani 1 1 d . . .
H37A H 0.2545 0.6225 -0.0497 0.079 Uiso 1 1 calc R . .
C38 C 0.2579(4) 0.4754(5) -0.0048(3) 0.0668(16) Uani 1 1 d . . .
H38A H 0.2622 0.4336 -0.0410 0.080 Uiso 1 1 calc R . .
C39 C 0.2552(3) 0.4226(4) 0.0541(2) 0.0547(13) Uani 1 1 d . . .
H39A H 0.2563 0.3457 0.0567 0.066 Uiso 1 1 calc R . .
C40 C 0.3077(3) 0.5086(4) 0.2554(2) 0.0418(11) Uani 1 1 d . . .
C41 C 0.3885(3) 0.4965(4) 0.2752(3) 0.0572(14) Uani 1 1 d . . .
H41A H 0.4075 0.4427 0.2533 0.069 Uiso 1 1 calc R . .
C42 C 0.4424(3) 0.5617(5) 0.3265(3) 0.0714(17) Uani 1 1 d . . .
H42A H 0.4968 0.5533 0.3381 0.086 Uiso 1 1 calc R . .
C43 C 0.4153(4) 0.6378(6) 0.3596(4) 0.096(2) Uani 1 1 d . . .
H43A H 0.4513 0.6810 0.3949 0.115 Uiso 1 1 calc R . .
C44 C 0.3351(4) 0.6520(7) 0.3416(4) 0.119(3) Uani 1 1 d . . .
H44A H 0.3170 0.7043 0.3650 0.142 Uiso 1 1 calc R . .
C45 C 0.2817(4) 0.5893(5) 0.2893(3) 0.0756(18) Uani 1 1 d . . .
H45A H 0.2273 0.6010 0.2764 0.091 Uiso 1 1 calc R . .
C46 C 0.1403(3) 0.4594(4) 0.1734(2) 0.0437(11) Uani 1 1 d . . .
C47 C 0.1170(3) 0.4598(4) 0.2299(3) 0.0506(13) Uani 1 1 d . . .
H47A H 0.1534 0.4409 0.2743 0.061 Uiso 1 1 calc R . .
C48 C 0.0399(3) 0.4883(5) 0.2204(4) 0.0656(16) Uani 1 1 d . . .
H48A H 0.0245 0.4878 0.2583 0.079 Uiso 1 1 calc R . .
C49 C -0.0134(4) 0.5170(5) 0.1562(4) 0.084(2) Uani 1 1 d . . .
H49A H -0.0647 0.5378 0.1504 0.101 Uiso 1 1 calc R . .
C50 C 0.0079(4) 0.5153(7) 0.1010(4) 0.104(3) Uani 1 1 d . . .
H50A H -0.0294 0.5337 0.0568 0.125 Uiso 1 1 calc R . .
C51 C 0.0843(3) 0.4866(6) 0.1087(3) 0.0766(19) Uani 1 1 d . . .
H51B H 0.0979 0.4857 0.0698 0.092 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'
Os Os -1.2165 7.6030 '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 Os C13 101.6(2) . . ?
C1 Os N1 177.55(18) . . ?
C13 Os N1 76.17(18) . . ?
C1 Os O2 105.24(19) . . ?
C13 Os O2 153.16(17) . . ?
N1 Os O2 77.00(13) . . ?
C1 Os P1 87.88(15) . . ?
C13 Os P1 90.36(13) . . ?
N1 Os P1 93.13(10) . . ?
O2 Os P1 90.55(9) . . ?
C1 Os P2 89.42(15) . . ?
C13 Os P2 89.31(13) . . ?
N1 Os P2 89.54(10) . . ?
O2 Os P2 91.03(9) . . ?
P1 Os P2 177.15(4) . . ?
C16 P1 C28 102.2(2) . . ?
C16 P1 C22 100.6(2) . . ?
C28 P1 C22 105.6(2) . . ?
C16 P1 Os 115.91(16) . . ?
C28 P1 Os 115.85(15) . . ?
C22 P1 Os 114.78(15) . . ?
C40 P2 C34 100.8(2) . . ?
C40 P2 C46 105.5(2) . . ?
C34 P2 C46 101.2(2) . . ?
C40 P2 Os 115.23(15) . . ?
C34 P2 Os 118.01(15) . . ?
C46 P2 Os 114.14(15) . . ?
C2 O2 Os 110.3(3) . . ?
N2 N1 C7 120.3(4) . . ?
N2 N1 Os 122.4(3) . . ?
C7 N1 Os 117.3(3) . . ?
N1 N2 C8 110.0(4) . . ?
O1 C1 Os 179.2(6) . . ?
O2 C2 C7 122.9(4) . . ?
O2 C2 C3 121.6(4) . . ?
C7 C2 C3 115.5(4) . . ?
C4 C3 C2 120.6(5) . . ?
C3 C4 C5 123.7(5) . . ?
C6 C5 C4 116.3(5) . . ?
C6 C5 C14 122.6(5) . . ?
C4 C5 C14 121.1(5) . . ?
C5 C6 C7 121.4(5) . . ?
C6 C7 N1 125.0(4) . . ?
C6 C7 C2 122.5(4) . . ?
N1 C7 C2 112.4(4) . . ?
C9 C8 N2 116.2(5) . . ?
C9 C8 C13 124.5(5) . . ?
N2 C8 C13 119.3(4) . . ?
C10 C9 C8 116.5(5) . . ?
C10 C9 C15 120.8(5) . . ?
C8 C9 C15 122.6(5) . . ?
C11 C10 C9 120.6(5) . . ?
C12 C11 C10 121.6(5) . . ?
C11 C12 C13 120.7(5) . . ?
C12 C13 C8 116.0(5) . . ?
C12 C13 Os 132.0(4) . . ?
C8 C13 Os 111.9(3) . . ?
C17 C16 C21 119.1(4) . . ?
C17 C16 P1 121.1(4) . . ?
C21 C16 P1 119.7(4) . . ?
C18 C17 C16 120.6(5) . . ?
C19 C18 C17 119.6(5) . . ?
C20 C19 C18 120.8(5) . . ?
C19 C20 C21 120.3(5) . . ?
C20 C21 C16 119.6(5) . . ?
C27 C22 C23 117.8(5) . . ?
C27 C22 P1 124.7(4) . . ?
C23 C22 P1 117.5(4) . . ?
C24 C23 C22 121.5(5) . . ?
C25 C24 C23 120.3(6) . . ?
C24 C25 C26 118.6(6) . . ?
C25 C26 C27 121.1(6) . . ?
C22 C27 C26 120.6(6) . . ?
C29 C28 C33 117.4(4) . . ?
C29 C28 P1 121.9(4) . . ?
C33 C28 P1 120.7(4) . . ?
C30 C29 C28 121.2(5) . . ?
C31 C30 C29 120.1(6) . . ?
C32 C31 C30 120.3(6) . . ?
C31 C32 C33 120.6(5) . . ?
C32 C33 C28 120.2(5) . . ?
C39 C34 C35 118.4(4) . . ?
C39 C34 P2 122.0(4) . . ?
C35 C34 P2 119.5(4) . . ?
C36 C35 C34 121.2(5) . . ?
C37 C36 C35 119.5(5) . . ?
C38 C37 C36 120.7(5) . . ?
C37 C38 C39 120.1(5) . . ?
C34 C39 C38 120.1(5) . . ?
C41 C40 C45 117.4(5) . . ?
C41 C40 P2 117.9(4) . . ?
C45 C40 P2 124.6(4) . . ?
C40 C41 C42 121.9(5) . . ?
C43 C42 C41 119.2(6) . . ?
C42 C43 C44 120.6(6) . . ?
C43 C44 C45 120.1(6) . . ?
C44 C45 C40 120.7(6) . . ?
C51 C46 C47 117.8(5) . . ?
C51 C46 P2 121.6(4) . . ?
C47 C46 P2 120.6(4) . . ?
C48 C47 C46 120.2(5) . . ?
C49 C48 C47 120.5(6) . . ?
C50 C49 C48 120.0(6) . . ?
C49 C50 C51 120.9(6) . . ?
C46 C51 C50 120.6(6) . . ?
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
Os C1 1.874(6) . ?
Os C13 2.059(5) . ?
Os N1 2.062(4) . ?
Os O2 2.206(3) . ?
Os P1 2.3651(12) . ?
Os P2 2.3767(12) . ?
P1 C16 1.832(4) . ?
P1 C28 1.833(4) . ?
P1 C22 1.838(5) . ?
P2 C40 1.832(5) . ?
P2 C34 1.832(4) . ?
P2 C46 1.835(5) . ?
O1 C1 1.117(6) . ?
O2 C2 1.304(5) . ?
N1 N2 1.288(5) . ?
N1 C7 1.394(5) . ?
N2 C8 1.404(6) . ?
C2 C7 1.411(6) . ?
C2 C3 1.412(6) . ?
C3 C4 1.357(7) . ?
C4 C5 1.407(7) . ?
C5 C6 1.364(6) . ?
C5 C14 1.507(7) . ?
C6 C7 1.386(6) . ?
C8 C9 1.404(7) . ?
C8 C13 1.421(7) . ?
C9 C10 1.399(8) . ?
C9 C15 1.494(8) . ?
C10 C11 1.394(8) . ?
C11 C12 1.390(7) . ?
C12 C13 1.403(7) . ?
C16 C17 1.385(6) . ?
C16 C21 1.401(7) . ?
C17 C18 1.382(6) . ?
C18 C19 1.377(8) . ?
C19 C20 1.367(8) . ?
C20 C21 1.386(7) . ?
C22 C27 1.365(6) . ?
C22 C23 1.386(7) . ?
C23 C24 1.379(7) . ?
C24 C25 1.362(7) . ?
C25 C26 1.377(8) . ?
C26 C27 1.384(8) . ?
C28 C29 1.381(6) . ?
C28 C33 1.402(6) . ?
C29 C30 1.380(7) . ?
C30 C31 1.357(8) . ?
C31 C32 1.356(8) . ?
C32 C33 1.379(7) . ?
C34 C39 1.378(6) . ?
C34 C35 1.391(7) . ?
C35 C36 1.374(7) . ?
C36 C37 1.367(7) . ?
C37 C38 1.362(8) . ?
C38 C39 1.393(6) . ?
C40 C41 1.374(7) . ?
C40 C45 1.385(7) . ?
C41 C42 1.381(7) . ?
C42 C43 1.347(8) . ?
C43 C44 1.370(9) . ?
C44 C45 1.371(8) . ?
C46 C51 1.373(7) . ?
C46 C47 1.391(6) . ?
C47 C48 1.384(7) . ?
C48 C49 1.351(8) . ?
C49 C50 1.342(8) . ?
C50 C51 1.382(8) . ?
