#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:47:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180155 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/51/7105174.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_7105174
loop_
_publ_author_name
'Stepowska, Elzbieta'
'Jiang, Huiling'
'Song, Datong'
_publ_section_title
;
 Reversible H(2) splitting between Ru(II) and a remote carbanion in a
 zwitterionic compound.
;
_journal_issue                   4
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              556
_journal_page_last               558
_journal_paper_doi               10.1039/b919606d
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C53 H44 N4 P2 Ru'
_chemical_formula_weight         899.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 110.4570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4215(5)
_cell_length_b                   9.9438(2)
_cell_length_c                   25.1806(7)
_cell_measurement_reflns_used    68492
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.65
_cell_volume                     4321.68(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            68492
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  0.9403
_exptl_absorpt_correction_T_min  0.8371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Apex2'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         9914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0262
_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)+(0.0229P)²+2.7788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0631
_reflns_number_gt                8445
_reflns_number_total             9914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919606d.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7105174
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Ru1 Ru 0.350490(7) 0.229909(12) 0.078779(5) 0.01616(4) Uani 1 1 d . . .
P1 P 0.41644(2) 0.16102(4) 0.172112(17) 0.01717(9) Uani 1 1 d . . .
P2 P 0.29986(2) 0.33752(4) -0.009739(17) 0.01661(9) Uani 1 1 d . . .
N1 N 0.26419(8) 0.32617(14) 0.10258(6) 0.0216(3) Uani 1 1 d . . .
N2 N 0.26025(8) 0.06214(14) 0.05582(6) 0.0205(3) Uani 1 1 d . . .
N3 N 0.42544(8) 0.13580(15) 0.05485(6) 0.0233(3) Uani 1 1 d . . .
N4 N 0.46802(9) 0.07999(17) 0.04107(7) 0.0337(4) Uani 1 1 d . . .
C1 C 0.25637(12) 0.44614(18) 0.12437(7) 0.0311(4) Uani 1 1 d . . .
H1A H 0.2976 0.5093 0.1333 0.037 Uiso 1 1 calc R . .
C1S C 0.85892(13) 0.1431(2) 0.20718(9) 0.0428(5) Uani 1 1 d . . .
H1SA H 0.8415 0.1112 0.2362 0.051 Uiso 1 1 calc R . .
C2 C 0.18730(13) 0.4799(2) 0.13422(8) 0.0395(5) Uani 1 1 d . . .
H2A H 0.1836 0.5659 0.1496 0.047 Uiso 1 1 calc R . .
C2S C 0.86754(13) 0.2797(2) 0.20084(9) 0.0442(5) Uani 1 1 d . . .
H2SA H 0.8558 0.3415 0.2255 0.053 Uiso 1 1 calc R . .
C3 C 0.12528(13) 0.3930(2) 0.12243(8) 0.0381(5) Uani 1 1 d . . .
H3A H 0.0799 0.4187 0.1296 0.046 Uiso 1 1 calc R . .
C3S C 0.89317(11) 0.3265(2) 0.15876(8) 0.0354(5) Uani 1 1 d . . .
H3SA H 0.8999 0.4202 0.1549 0.042 Uiso 1 1 calc R . .
C4 C 0.13036(11) 0.2656(2) 0.09957(8) 0.0304(4) Uani 1 1 d . . .
C4S C 0.90897(11) 0.2367(2) 0.12220(9) 0.0333(4) Uani 1 1 d . . .
H4SA H 0.9257 0.2688 0.0929 0.040 Uiso 1 1 calc R . .
C5 C 0.08421(11) 0.1486(2) 0.08149(8) 0.0362(5) Uani 1 1 d . . .
H5A H 0.0335 0.1355 0.0822 0.043 Uiso 1 1 calc R . .
C5S C 0.90032(12) 0.0999(2) 0.12848(9) 0.0363(5) Uani 1 1 d . . .
H5SA H 0.9113 0.0382 0.1034 0.044 Uiso 1 1 calc R . .
C6 C 0.12742(11) 0.0543(2) 0.06210(8) 0.0295(4) Uani 1 1 d . . .
C6S C 0.87577(12) 0.0527(2) 0.17117(9) 0.0380(5) Uani 1 1 d . . .
H6SA H 0.8705 -0.0412 0.1757 0.046 Uiso 1 1 calc R . .
C7 C 0.11843(12) -0.0775(2) 0.04015(9) 0.0386(5) Uani 1 1 d . . .
H7A H 0.0719 -0.1264 0.0342 0.046 Uiso 1 1 calc R . .
C8 C 0.17883(13) -0.1335(2) 0.02758(8) 0.0382(5) Uani 1 1 d . . .
H8A H 0.1735 -0.2227 0.0132 0.046 Uiso 1 1 calc R . .
C9 C 0.24843(11) -0.06329(18) 0.03529(8) 0.0285(4) Uani 1 1 d . . .
H9A H 0.2881 -0.1065 0.0256 0.034 Uiso 1 1 calc R . .
C10 C 0.20093(10) 0.11473(17) 0.06866(7) 0.0210(3) Uani 1 1 d . . .
C11 C 0.20278(10) 0.24270(17) 0.09132(7) 0.0219(3) Uani 1 1 d . . .
C12 C 0.52162(10) 0.19498(16) 0.19971(7) 0.0212(3) Uani 1 1 d . . .
C13 C 0.55711(11) 0.2725(2) 0.16970(8) 0.0328(4) Uani 1 1 d . . .
H13A H 0.5271 0.3077 0.1336 0.039 Uiso 1 1 calc R . .
C14 C 0.63636(12) 0.2988(2) 0.19220(9) 0.0422(5) Uani 1 1 d . . .
H14A H 0.6599 0.3518 0.1713 0.051 Uiso 1 1 calc R . .
C15 C 0.68089(11) 0.2487(2) 0.24451(9) 0.0368(5) Uani 1 1 d . . .
H15A H 0.7348 0.2675 0.2597 0.044 Uiso 1 1 calc R . .
C16 C 0.64652(11) 0.1710(2) 0.27461(9) 0.0362(5) Uani 1 1 d . . .
H16A H 0.6770 0.1358 0.3106 0.043 Uiso 1 1 calc R . .
C17 C 0.56758(11) 0.14413(19) 0.25249(8) 0.0298(4) Uani 1 1 d . . .
H17A H 0.5445 0.0905 0.2735 0.036 Uiso 1 1 calc R . .
C18 C 0.41492(9) -0.01930(16) 0.18815(7) 0.0196(3) Uani 1 1 d . . .
C19 C 0.41744(11) -0.11122(17) 0.14692(8) 0.0264(4) Uani 1 1 d . . .
H19A H 0.4172 -0.0794 0.1113 0.032 Uiso 1 1 calc R . .
C20 C 0.42031(12) -0.24842(18) 0.15734(8) 0.0315(4) Uani 1 1 d . . .
H20A H 0.4221 -0.3098 0.1289 0.038 Uiso 1 1 calc R . .
C21 C 0.42056(11) -0.29636(18) 0.20907(8) 0.0310(4) Uani 1 1 d . . .
H21A H 0.4228 -0.3904 0.2162 0.037 Uiso 1 1 calc R . .
C22 C 0.41756(10) -0.20698(18) 0.25027(8) 0.0278(4) Uani 1 1 d . . .
H22A H 0.4176 -0.2397 0.2857 0.033 Uiso 1 1 calc R . .
C23 C 0.41455(10) -0.06927(17) 0.24006(7) 0.0242(4) Uani 1 1 d . . .
H23A H 0.4122 -0.0086 0.2686 0.029 Uiso 1 1 calc R . .
C24 C 0.38297(10) 0.24169(16) 0.22477(7) 0.0208(3) Uani 1 1 d . . .
C25 C 0.42333(11) 0.34648(17) 0.25905(7) 0.0268(4) Uani 1 1 d . . .
H25A H 0.4717 0.3747 0.2572 0.032 Uiso 1 1 calc R . .
C26 C 0.39321(13) 0.4105(2) 0.29614(8) 0.0378(5) Uani 1 1 d . . .
H26A H 0.4210 0.4820 0.3194 0.045 Uiso 1 1 calc R . .
C27 C 0.32319(13) 0.3701(2) 0.29912(8) 0.0416(5) Uani 1 1 d . . .
H27A H 0.3031 0.4131 0.3247 0.050 Uiso 1 1 calc R . .
C28 C 0.28216(12) 0.2668(2) 0.26483(9) 0.0382(5) Uani 1 1 d . . .
H28A H 0.2338 0.2395 0.2668 0.046 Uiso 1 1 calc R . .
C29 C 0.31135(10) 0.20271(19) 0.22753(7) 0.0275(4) Uani 1 1 d . . .
H29A H 0.2827 0.1324 0.2039 0.033 Uiso 1 1 calc R . .
C30 C 0.19363(9) 0.34884(16) -0.03870(7) 0.0197(3) Uani 1 1 d . . .
C31 C 0.14833(11) 0.25859(19) -0.07867(9) 0.0390(5) Uani 1 1 d . . .
H31A H 0.1725 0.1928 -0.0942 0.047 Uiso 1 1 calc R . .
C32 C 0.06797(13) 0.2636(2) -0.09613(12) 0.0552(7) Uani 1 1 d . . .
H32A H 0.0378 0.2010 -0.1235 0.066 Uiso 1 1 calc R . .
C33 C 0.03183(12) 0.3578(2) -0.07426(10) 0.0454(6) Uani 1 1 d . . .
H33A H -0.0231 0.3603 -0.0862 0.054 Uiso 1 1 calc R . .
C34 C 0.07569(11) 0.4490(2) -0.03484(9) 0.0355(5) Uani 1 1 d . . .
H34A H 0.0509 0.5152 -0.0199 0.043 Uiso 1 1 calc R . .
C35 C 0.15602(10) 0.44417(19) -0.01690(7) 0.0278(4) Uani 1 1 d . . .
H35A H 0.1858 0.5067 0.0106 0.033 Uiso 1 1 calc R . .
C36 C 0.33002(9) 0.51182(16) -0.01398(7) 0.0190(3) Uani 1 1 d . . .
C37 C 0.28197(10) 0.60092(17) -0.05350(8) 0.0254(4) Uani 1 1 d . . .
H37A H 0.2310 0.5737 -0.0759 0.031 Uiso 1 1 calc R . .
C38 C 0.30748(11) 0.72882(18) -0.06060(8) 0.0287(4) Uani 1 1 d . . .
H38A H 0.2738 0.7888 -0.0874 0.034 Uiso 1 1 calc R . .
C39 C 0.38194(11) 0.76884(17) -0.02862(8) 0.0268(4) Uani 1 1 d . . .
H39A H 0.3995 0.8563 -0.0334 0.032 Uiso 1 1 calc R . .
C40 C 0.43054(11) 0.68102(19) 0.01021(8) 0.0303(4) Uani 1 1 d . . .
H40A H 0.4819 0.7080 0.0318 0.036 Uiso 1 1 calc R . .
C41 C 0.40483(10) 0.55313(18) 0.01792(7) 0.0261(4) Uani 1 1 d . . .
H41A H 0.4385 0.4939 0.0450 0.031 Uiso 1 1 calc R . .
C42 C 0.32611(10) 0.25983(16) -0.06706(7) 0.0200(3) Uani 1 1 d . . .
C43 C 0.31576(11) 0.12154(18) -0.07680(7) 0.0273(4) Uani 1 1 d . . .
H43A H 0.2928 0.0698 -0.0552 0.033 Uiso 1 1 calc R . .
C44 C 0.33867(12) 0.05868(19) -0.11782(8) 0.0329(4) Uani 1 1 d . . .
H44A H 0.3293 -0.0347 -0.1250 0.039 Uiso 1 1 calc R . .
C45 C 0.37507(11) 0.1319(2) -0.14809(8) 0.0325(4) Uani 1 1 d . . .
H45A H 0.3928 0.0882 -0.1748 0.039 Uiso 1 1 calc R . .
C46 C 0.38550(11) 0.2685(2) -0.13928(8) 0.0320(4) Uani 1 1 d . . .
H46A H 0.4098 0.3191 -0.1604 0.038 Uiso 1 1 calc R . .
C47 C 0.36046(10) 0.33278(18) -0.09951(7) 0.0245(4) Uani 1 1 d . . .
H47A H 0.3668 0.4273 -0.0944 0.029 Uiso 1 1 calc R . .
H1 H 0.4037(12) 0.356(2) 0.0981(8) 0.037(6) Uiso 1 1 d . . .
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'
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
N3 Ru1 N1 177.16(6) . . ?
N3 Ru1 N2 95.95(5) . . ?
N1 Ru1 N2 81.34(5) . . ?
N3 Ru1 P1 89.69(4) . . ?
N1 Ru1 P1 91.47(4) . . ?
N2 Ru1 P1 96.72(3) . . ?
N3 Ru1 P2 90.85(4) . . ?
N1 Ru1 P2 88.52(4) . . ?
N2 Ru1 P2 94.59(4) . . ?
P1 Ru1 P2 168.561(15) . . ?
C24 P1 C18 103.48(7) . . ?
C24 P1 C12 102.83(8) . . ?
C18 P1 C12 100.95(7) . . ?
C24 P1 Ru1 114.28(5) . . ?
C18 P1 Ru1 117.60(5) . . ?
C12 P1 Ru1 115.63(6) . . ?
C36 P2 C30 102.78(7) . . ?
C36 P2 C42 100.52(7) . . ?
C30 P2 C42 104.43(7) . . ?
C36 P2 Ru1 117.21(5) . . ?
C30 P2 Ru1 114.75(5) . . ?
C42 P2 Ru1 115.19(5) . . ?
C1 N1 C11 115.48(16) . . ?
C1 N1 Ru1 135.84(13) . . ?
C11 N1 Ru1 108.66(11) . . ?
C9 N2 C10 114.70(15) . . ?
C9 N2 Ru1 141.70(12) . . ?
C10 N2 Ru1 103.60(10) . . ?
N4 N3 Ru1 179.01(15) . . ?
N1 C1 C2 120.87(19) . . ?
C2S C1S C6S 120.0(2) . . ?
C3 C2 C1 122.65(18) . . ?
C3S C2S C1S 120.2(2) . . ?
C2 C3 C4 118.91(18) . . ?
C2S C3S C4S 120.0(2) . . ?
C3 C4 C5 138.67(18) . . ?
C3 C4 C11 113.51(18) . . ?
C5 C4 C11 107.82(16) . . ?
C3S C4S C5S 119.9(2) . . ?
C4 C5 C6 107.83(16) . . ?
C4S C5S C6S 120.18(19) . . ?
C7 C6 C5 138.11(18) . . ?
C7 C6 C10 114.25(17) . . ?
C5 C6 C10 107.63(17) . . ?
C5S C6S C1S 119.8(2) . . ?
C8 C7 C6 118.21(18) . . ?
C7 C8 C9 122.46(18) . . ?
N2 C9 C8 122.06(18) . . ?
N2 C10 C11 123.21(15) . . ?
N2 C10 C6 128.32(16) . . ?
C11 C10 C6 108.47(15) . . ?
N1 C11 C10 123.16(15) . . ?
N1 C11 C4 128.58(16) . . ?
C10 C11 C4 108.26(16) . . ?
C13 C12 C17 118.25(16) . . ?
C13 C12 P1 121.81(13) . . ?
C17 C12 P1 119.93(13) . . ?
C12 C13 C14 120.49(18) . . ?
C15 C14 C13 120.60(19) . . ?
C14 C15 C16 119.52(18) . . ?
C15 C16 C17 120.27(18) . . ?
C16 C17 C12 120.86(18) . . ?
C19 C18 C23 118.29(15) . . ?
C19 C18 P1 117.88(12) . . ?
C23 C18 P1 123.77(13) . . ?
C20 C19 C18 120.81(17) . . ?
C21 C20 C19 120.26(18) . . ?
C22 C21 C20 119.78(17) . . ?
C21 C22 C23 120.26(17) . . ?
C22 C23 C18 120.59(17) . . ?
C25 C24 C29 119.02(16) . . ?
C25 C24 P1 122.37(14) . . ?
C29 C24 P1 118.45(13) . . ?
C24 C25 C26 120.37(19) . . ?
C27 C26 C25 120.16(19) . . ?
C26 C27 C28 120.00(18) . . ?
C27 C28 C29 120.4(2) . . ?
C28 C29 C24 120.05(18) . . ?
C31 C30 C35 117.99(16) . . ?
C31 C30 P2 122.34(14) . . ?
C35 C30 P2 119.47(13) . . ?
C30 C31 C32 120.7(2) . . ?
C33 C32 C31 120.7(2) . . ?
C32 C33 C34 119.60(19) . . ?
C33 C34 C35 120.12(19) . . ?
C34 C35 C30 120.96(18) . . ?
C41 C36 C37 118.54(15) . . ?
C41 C36 P2 120.26(12) . . ?
C37 C36 P2 120.82(13) . . ?
C38 C37 C36 120.98(16) . . ?
C39 C38 C37 119.97(17) . . ?
C40 C39 C38 119.69(16) . . ?
C39 C40 C41 120.50(17) . . ?
C36 C41 C40 120.31(16) . . ?
C43 C42 C47 118.01(16) . . ?
C43 C42 P2 119.48(13) . . ?
C47 C42 P2 122.40(13) . . ?
C44 C43 C42 120.88(17) . . ?
C45 C44 C43 120.18(18) . . ?
C46 C45 C44 119.76(17) . . ?
C45 C46 C47 120.27(18) . . ?
C46 C47 C42 120.83(17) . . ?
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 N3 1.9305(15) . ?
Ru1 N1 2.1139(14) . ?
Ru1 N2 2.2823(14) . ?
Ru1 P1 2.3394(4) . ?
Ru1 P2 2.3516(4) . ?
P1 C24 1.8311(17) . ?
P1 C18 1.8403(16) . ?
P1 C12 1.8467(17) . ?
P2 C36 1.8345(16) . ?
P2 C30 1.8376(17) . ?
P2 C42 1.8445(17) . ?
N1 C1 1.342(2) . ?
N1 C11 1.351(2) . ?
N2 C9 1.339(2) . ?
N2 C10 1.349(2) . ?
N3 N4 1.111(2) . ?
C1 C2 1.419(3) . ?
C1S C2S 1.383(3) . ?
C1S C6S 1.387(3) . ?
C2 C3 1.380(3) . ?
C2S C3S 1.383(3) . ?
C3 C4 1.408(3) . ?
C3S C4S 1.385(3) . ?
C4 C5 1.419(3) . ?
C4 C11 1.438(2) . ?
C4S C5S 1.385(3) . ?
C5 C6 1.422(3) . ?
C5S C6S 1.386(3) . ?
C6 C7 1.409(3) . ?
C6 C10 1.437(2) . ?
C7 C8 1.376(3) . ?
C8 C9 1.412(3) . ?
C10 C11 1.390(2) . ?
C12 C13 1.392(2) . ?
C12 C17 1.397(2) . ?
C13 C14 1.394(3) . ?
C14 C15 1.379(3) . ?
C15 C16 1.381(3) . ?
C16 C17 1.389(3) . ?
C18 C19 1.396(2) . ?
C18 C23 1.401(2) . ?
C19 C20 1.387(2) . ?
C20 C21 1.385(3) . ?
C21 C22 1.382(3) . ?
C22 C23 1.391(2) . ?
C24 C25 1.391(2) . ?
C24 C29 1.400(2) . ?
C25 C26 1.395(3) . ?
C26 C27 1.378(3) . ?
C27 C28 1.384(3) . ?
C28 C29 1.389(3) . ?
C30 C31 1.388(2) . ?
C30 C35 1.395(2) . ?
C31 C32 1.390(3) . ?
C32 C33 1.372(3) . ?
C33 C34 1.378(3) . ?
C34 C35 1.389(3) . ?
C36 C41 1.393(2) . ?
C36 C37 1.394(2) . ?
C37 C38 1.389(2) . ?
C38 C39 1.384(3) . ?
C39 C40 1.381(3) . ?
C40 C41 1.394(2) . ?
C42 C43 1.398(2) . ?
C42 C47 1.398(2) . ?
C43 C44 1.393(2) . ?
C44 C45 1.385(3) . ?
C45 C46 1.379(3) . ?
C46 C47 1.395(2) . ?
