#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/23/4322372.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_4322372
loop_
_publ_author_name
'Dieter Sellmann'
'Jürgen Utz'
'Frank W. Heinemann'
_publ_contact_author
;
        Prof. Dr. D. Sellmann
        Institut für Anorganische Chemie II
        Universität Erlangen-Nürnberg
        Egerlandstr. 1
        D-91058 Erlangen
        Bundesrepublik Deutschland
;
_publ_contact_author_email       SELLMANN@ANORGANIK.CHEMIE.UNI-ERLANGEN.DE
_publ_contact_author_fax         '049 9131 852-7367'
_publ_contact_author_phone       '049 9131 852-7360'
_publ_section_title
;
 Transition Metal Complexes with Sulfur Ligands. 136.1 Enforced Trans
 Coordination of Thiolate Donors in Electron Rich Iron, Ruthenium, and
 Nickel [M(L)(pyN₂H₂S₂)] and [M(L)(pyS₄)] Complexes (L = CO,
 PPh₃, DMSO) (pyN2H2S22-=
 2,6-Bis(2-mercaptophenylamino)dimethylpyridine(2-); pyS4²⁻ =
 2,6-Bis(2-mercaptophenylthio)dimethylpyridine(2-))
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5314
_journal_page_last               5322
_journal_paper_doi               10.1021/ic990169h
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C43 H42 N3 O1.5 P Ru S2'
_chemical_formula_weight         820.96
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                111.130(10)
_cell_angle_beta                 103.740(10)
_cell_angle_gamma                97.820(10)
_cell_formula_units_Z            2
_cell_length_a                   10.861(2)
_cell_length_b                   13.552(3)
_cell_length_c                   14.438(3)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5.2
_cell_volume                     1867.0(7)
_computing_cell_refinement
'XSCAnS 2.10b (Siemens An. X-Ray Instr., 1994)'
_computing_data_collection
'XSCAnS 2.10b (Siemens An. X-Ray Instr. 1994)'
_computing_data_reduction
'XSCAnS 2.10b (Siemens An. X-Ray Instr., 1994)'
_computing_molecular_graphics
'SHELXTL 5.03 (Siemens An. X-Ray Instr., 1995)'
_computing_publication_material
'SHELXTL 5.03 (Siemens An. X-Ray Instr., 1995)'
_computing_structure_refinement
'SHELXTL 5.03 (Siemens An. X-Ray Instr., 1995)'
_computing_structure_solution
'SHELXTL 5.03 (Siemens An. X-Ray Instr., 1995)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'profile data from 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  0.1259
_diffrn_reflns_av_sigmaI/netI    0.1190
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9288
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.615
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         7803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_obs          0.0560
_refine_ls_shift/esd_max         3.053
_refine_ls_shift/esd_mean        0.099
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0328P)²+2.9082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1281
_refine_ls_wR_factor_obs         0.1070
_reflns_number_observed          5250
_reflns_number_total             7803
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990169h_4.cif
_cod_data_source_block           ju9701
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+2.9082P] 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^)+(0.0328P)^2^+2.9082P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C43 H42 N3 O1.50 P Ru S2'
_cod_database_code               4322372
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ru1 Ru 0.76196(4) 0.83194(4) 0.81975(3) 0.01746(12) Uani 1 d . .
S1 S 0.82931(13) 1.02457(10) 0.89131(10) 0.0246(3) Uani 1 d . .
S2 S 0.68126(13) 0.64150(11) 0.76760(10) 0.0248(3) Uani 1 d . .
P1 P 0.89001(12) 0.79367(10) 0.71138(10) 0.0192(3) Uani 1 d . .
N1 N 0.6099(4) 0.8501(4) 0.7089(3) 0.0221(9) Uani 1 d . .
N2 N 0.8613(4) 0.8267(3) 0.9669(3) 0.0204(9) Uani 1 d . .
N3 N 0.6256(4) 0.8509(3) 0.8935(3) 0.0196(9) Uani 1 d . .
C10 C 0.7102(5) 1.0498(4) 0.8042(4) 0.0233(11) Uani 1 d . .
C11 C 0.7053(6) 1.1554(5) 0.8129(5) 0.0346(14) Uani 1 d . .
C12 C 0.6159(7) 1.1732(5) 0.7401(5) 0.040(2) Uani 1 d . .
C13 C 0.5297(6) 1.0878(6) 0.6542(6) 0.043(2) Uani 1 d . .
C14 C 0.5300(5) 0.9826(5) 0.6437(4) 0.0306(13) Uani 1 d . .
C15 C 0.6156(5) 0.9626(4) 0.7184(4) 0.0231(11) Uani 1 d . .
C16 C 0.4851(5) 0.8043(5) 0.7241(4) 0.0266(12) Uani 1 d . .
C20 C 0.7660(5) 0.6284(4) 0.8783(4) 0.0227(11) Uani 1 d . .
C21 C 0.7565(6) 0.5260(5) 0.8828(5) 0.0353(14) Uani 1 d . .
C22 C 0.8288(7) 0.5140(6) 0.9684(5) 0.042(2) Uani 1 d . .
C23 C 0.9120(7) 0.6023(6) 1.0531(5) 0.042(2) Uani 1 d . .
C24 C 0.9228(6) 0.7050(5) 1.0522(5) 0.0309(13) Uani 1 d . .
C25 C 0.8506(5) 0.7176(4) 0.9662(4) 0.0236(11) Uani 1 d . .
C26 C 0.8022(5) 0.8927(5) 1.0444(4) 0.0261(12) Uani 1 d . .
C31 C 0.5026(5) 0.8353(4) 0.8365(4) 0.0238(11) Uani 1 d . .
C32 C 0.4046(6) 0.8432(5) 0.8834(5) 0.0331(13) Uani 1 d . .
C33 C 0.4359(6) 0.8653(5) 0.9881(5) 0.0354(14) Uani 1 d . .
C34 C 0.5644(6) 0.8789(5) 1.0443(5) 0.0315(13) Uani 1 d . .
C35 C 0.6586(5) 0.8733(4) 0.9963(4) 0.0232(11) Uani 1 d . .
C40 C 0.9990(5) 0.9032(4) 0.7011(4) 0.0194(10) Uani 1 d . .
C41 C 1.1260(5) 0.9016(5) 0.6990(4) 0.0289(12) Uani 1 d . .
C42 C 1.2018(6) 0.9836(5) 0.6869(5) 0.0383(15) Uani 1 d . .
C43 C 1.1536(7) 1.0677(6) 0.6769(5) 0.044(2) Uani 1 d . .
C44 C 1.0275(7) 1.0718(5) 0.6794(5) 0.0401(15) Uani 1 d . .
C45 C 0.9519(6) 0.9909(5) 0.6917(4) 0.0294(12) Uani 1 d . .
C50 C 0.9979(5) 0.7023(4) 0.7203(4) 0.0261(11) Uani 1 d . .
C51 C 1.0498(5) 0.6992(5) 0.8162(5) 0.0294(12) Uani 1 d . .
C52 C 1.1344(6) 0.6360(6) 0.8276(6) 0.042(2) Uani 1 d . .
C53 C 1.1716(7) 0.5742(6) 0.7468(6) 0.047(2) Uani 1 d . .
C54 C 1.1226(7) 0.5772(6) 0.6501(6) 0.051(2) Uani 1 d . .
C55 C 1.0354(6) 0.6404(5) 0.6374(5) 0.0394(15) Uani 1 d . .
C60 C 0.7860(5) 0.7216(4) 0.5728(4) 0.0216(11) Uani 1 d . .
C61 C 0.7075(7) 0.6191(5) 0.5414(5) 0.044(2) Uani 1 d . .
C62 C 0.6230(7) 0.5630(5) 0.4409(5) 0.042(2) Uani 1 d . .
C63 C 0.6171(7) 0.6063(6) 0.3697(5) 0.045(2) Uani 1 d . .
C64 C 0.6938(11) 0.7058(8) 0.3990(6) 0.105(5) Uani 1 d . .
C65 C 0.7761(10) 0.7639(7) 0.5000(6) 0.078(3) Uani 1 d . .
C71 C 0.2950(9) 0.6550(7) 0.4408(8) 0.089(3) Uani 1 d . .
H71A H 0.3138(9) 0.6230(7) 0.4912(8) 0.134 Uiso 1 calc R .
H71B H 0.3609(9) 0.6483(7) 0.4053(8) 0.134 Uiso 1 calc R .
C72 C 0.1676(10) 0.5998(7) 0.3667(7) 0.082(3) Uani 1 d . .
H72A H 0.1135(10) 0.5631(7) 0.3950(7) 0.123 Uiso 1 calc R .
H72B H 0.1735(10) 0.5465(7) 0.3025(7) 0.123 Uiso 1 calc R .
C73 C 0.1137(9) 0.6885(7) 0.3478(7) 0.081(3) Uani 1 d . .
H73A H 0.1233(9) 0.6916(7) 0.2837(7) 0.121 Uiso 1 calc R .
H73B H 0.0218(9) 0.6770(7) 0.3427(7) 0.121 Uiso 1 calc R .
C74 C 0.1898(10) 0.7884(7) 0.4377(6) 0.074(3) Uani 1 d . .
H74A H 0.2189(10) 0.8443(7) 0.4151(6) 0.111 Uiso 1 calc R .
H74B H 0.1375(10) 0.8153(7) 0.4828(6) 0.111 Uiso 1 calc R .
O71 O 0.2965(8) 0.7624(5) 0.4903(5) 0.126(3) Uani 1 d . .
C81 C 1.4650(9) 0.5564(11) 0.9557(9) 0.089(3) Uani 1 d . .
C82 C 1.4457(12) 0.4052(15) 0.9390(9) 0.144(6) Uani 1 d . .
O81 O 1.4407(14) 0.4453(14) 0.8835(11) 0.109(6) Uani 0.50 d P .
H1 H 0.6022(43) 0.8286(36) 0.6502(36) 0.020(11) Uiso 1 d . .
H2 H 0.9462(54) 0.8559(44) 0.9888(40) 0.021(14) Uiso 1 d . .
H11 H 0.7598(43) 1.2046(37) 0.8708(34) 0.018(11) Uiso 1 d . .
H12 H 0.6149(61) 1.2527(53) 0.7448(46) 0.047(19) Uiso 1 d . .
H13 H 0.4682(73) 1.0999(60) 0.6098(56) 0.067(24) Uiso 1 d . .
H14 H 0.4409(40) 0.9099(33) 0.5822(30) 0.025(10) Uiso 1 d . .
H16A H 0.4674(46) 0.7242(41) 0.6866(36) 0.010(12) Uiso 1 d . .
H16B H 0.4080(57) 0.8286(46) 0.6934(43) 0.034(15) Uiso 1 d . .
H21 H 0.6994(61) 0.4667(51) 0.8255(46) 0.038(17) Uiso 1 d . .
H22 H 0.8256(84) 0.4451(74) 0.9670(65) 0.091(29) Uiso 1 d . .
H23 H 0.9516(86) 0.5983(72) 1.1116(65) 0.096(31) Uiso 1 d . .
H24 H 0.9697(72) 0.7618(62) 1.1106(55) 0.066(24) Uiso 1 d . .
H26A H 0.8419(49) 0.9660(44) 1.0661(38) 0.018(13) Uiso 1 d . .
H26B H 0.8223(50) 0.8829(42) 1.1093(41) 0.022(14) Uiso 1 d . .
H32 H 0.3169(48) 0.8299(38) 0.8368(35) 0.012(12) Uiso 1 d . .
H33 H 0.3776(59) 0.8687(48) 1.0205(45) 0.035(17) Uiso 1 d . .
H34 H 0.5831(53) 0.8971(44) 1.1172(43) 0.027(15) Uiso 1 d . .
H41 H 1.1542(40) 0.8259(34) 0.7087(31) 0.015(10) Uiso 1 d . .
H42 H 1.2776(57) 0.9707(46) 0.6819(43) 0.030(16) Uiso 1 d . .
H43 H 1.2016(57) 1.1267(49) 0.6685(43) 0.037(16) Uiso 1 d . .
H44 H 0.9871(57) 1.1319(49) 0.6692(44) 0.039(17) Uiso 1 d . .
H45 H 0.8706(50) 0.9948(40) 0.6956(37) 0.014(13) Uiso 1 d . .
H51 H 1.0292(47) 0.7417(40) 0.8683(37) 0.011(13) Uiso 1 d . .
H52 H 1.1794(69) 0.6427(58) 0.8831(54) 0.054(23) Uiso 1 d . .
H53 H 1.2300(67) 0.5338(56) 0.7541(51) 0.052(20) Uiso 1 d . .
H54 H 1.1538(74) 0.5367(64) 0.5903(58) 0.071(24) Uiso 1 d . .
H55 H 1.0043(60) 0.6457(50) 0.5742(48) 0.041(18) Uiso 1 d . .
H61 H 0.7131(80) 0.5900(67) 0.5922(61) 0.084(27) Uiso 1 d . .
H62 H 0.5662(74) 0.4926(63) 0.4175(55) 0.068(24) Uiso 1 d . .
H63 H 0.5593(65) 0.5699(54) 0.3025(51) 0.048(19) Uiso 1 d . .
H64 H 0.6744(79) 0.7453(67) 0.3605(62) 0.081(27) Uiso 1 d . .
H65 H 0.8460(91) 0.8050(79) 0.5098(70) 0.103(34) Uiso 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'
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'
S S 0.1246 0.1234 '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 78.9(2) . . ?
N3 Ru1 N2 78.1(2) . . ?
N1 Ru1 N2 157.0(2) . . ?
N3 Ru1 P1 170.74(12) . . ?
N1 Ru1 P1 93.85(13) . . ?
N2 Ru1 P1 109.15(12) . . ?
N3 Ru1 S1 86.77(12) . . ?
N1 Ru1 S1 84.96(12) . . ?
N2 Ru1 S1 92.07(12) . . ?
P1 Ru1 S1 98.45(5) . . ?
N3 Ru1 S2 85.67(12) . . ?
N1 Ru1 S2 96.65(12) . . ?
N2 Ru1 S2 83.31(12) . . ?
P1 Ru1 S2 89.47(5) . . ?
S1 Ru1 S2 171.81(5) . . ?
C10 S1 Ru1 99.3(2) . . ?
C20 S2 Ru1 99.6(2) . . ?
C50 P1 C40 100.9(2) . . ?
C50 P1 C60 101.2(2) . . ?
C40 P1 C60 99.5(2) . . ?
C50 P1 Ru1 119.9(2) . . ?
C40 P1 Ru1 121.4(2) . . ?
C60 P1 Ru1 110.4(2) . . ?
C15 N1 C16 110.1(4) . . ?
C15 N1 Ru1 115.4(3) . . ?
C16 N1 Ru1 105.1(3) . . ?
C25 N2 C26 109.9(4) . . ?
C25 N2 Ru1 115.5(3) . . ?
C26 N2 Ru1 105.4(3) . . ?
C31 N3 C35 122.0(4) . . ?
C31 N3 Ru1 117.9(3) . . ?
C35 N3 Ru1 120.0(3) . . ?
C11 C10 C15 116.8(5) . . ?
C11 C10 S1 122.6(4) . . ?
C15 C10 S1 120.6(4) . . ?
C12 C11 C10 121.6(6) . . ?
C13 C12 C11 121.0(6) . . ?
C12 C13 C14 119.2(6) . . ?
C13 C14 C15 120.9(6) . . ?
C14 C15 C10 120.3(5) . . ?
C14 C15 N1 120.2(5) . . ?
C10 C15 N1 119.4(5) . . ?
C31 C16 N1 110.3(4) . . ?
C25 C20 C21 116.5(5) . . ?
C25 C20 S2 122.3(4) . . ?
C21 C20 S2 121.2(4) . . ?
C22 C21 C20 121.6(6) . . ?
C23 C22 C21 120.9(6) . . ?
C22 C23 C24 119.2(6) . . ?
C25 C24 C23 120.2(6) . . ?
C24 C25 C20 121.6(5) . . ?
C24 C25 N2 119.6(5) . . ?
C20 C25 N2 118.8(5) . . ?
C35 C26 N2 110.8(4) . . ?
N3 C31 C32 119.9(5) . . ?
N3 C31 C16 113.8(4) . . ?
C32 C31 C16 126.3(5) . . ?
C33 C32 C31 119.1(5) . . ?
C32 C33 C34 119.4(5) . . ?
C35 C34 C33 119.9(5) . . ?
N3 C35 C34 119.7(5) . . ?
N3 C35 C26 112.5(4) . . ?
C34 C35 C26 127.8(5) . . ?
C41 C40 C45 117.7(5) . . ?
C41 C40 P1 123.2(4) . . ?
C45 C40 P1 119.1(4) . . ?
C42 C41 C40 120.9(6) . . ?
C43 C42 C41 120.5(6) . . ?
C42 C43 C44 119.9(6) . . ?
C45 C44 C43 120.0(6) . . ?
C44 C45 C40 121.1(6) . . ?
C55 C50 C51 118.0(5) . . ?
C55 C50 P1 123.4(4) . . ?
C51 C50 P1 118.5(4) . . ?
C52 C51 C50 120.7(6) . . ?
C53 C52 C51 122.0(6) . . ?
C52 C53 C54 118.5(6) . . ?
C55 C54 C53 119.9(7) . . ?
C50 C55 C54 120.9(6) . . ?
C65 C60 C61 116.7(6) . . ?
C65 C60 P1 125.1(5) . . ?
C61 C60 P1 118.2(4) . . ?
C60 C61 C62 121.3(6) . . ?
C63 C62 C61 120.7(6) . . ?
C64 C63 C62 118.6(6) . . ?
C63 C64 C65 121.2(7) . . ?
C60 C65 C64 121.5(7) . . ?
O71 C71 C72 108.0(8) . . ?
C71 C72 C73 104.1(7) . . ?
C74 C73 C72 105.2(7) . . ?
O71 C74 C73 106.7(7) . . ?
C71 O71 C74 111.2(6) . . ?
O81 C81 C82 120.3(12) . 2_867 ?
O81 C81 C82 34.4(6) . . ?
C82 C81 C82 91.1(10) 2_867 . ?
O81 C82 C81 128.0(17) . 2_867 ?
O81 C82 C81 46.5(12) . . ?
C81 C82 C81 88.9(10) 2_867 . ?
C82 O81 C81 99.2(15) . . ?
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 2.012(4) . ?
Ru1 N1 2.119(4) . ?
Ru1 N2 2.173(4) . ?
Ru1 P1 2.3013(14) . ?
Ru1 S1 2.365(2) . ?
Ru1 S2 2.380(2) . ?
S1 C10 1.740(5) . ?
S2 C20 1.727(5) . ?
P1 C50 1.833(5) . ?
P1 C40 1.842(5) . ?
P1 C60 1.858(5) . ?
N1 C15 1.472(7) . ?
N1 C16 1.511(7) . ?
N2 C25 1.463(7) . ?
N2 C26 1.497(7) . ?
N3 C31 1.335(6) . ?
N3 C35 1.348(6) . ?
C10 C11 1.401(8) . ?
C10 C15 1.413(7) . ?
C11 C12 1.366(9) . ?
C12 C13 1.368(9) . ?
C13 C14 1.380(9) . ?
C14 C15 1.380(7) . ?
C16 C31 1.478(7) . ?
C20 C25 1.397(7) . ?
C20 C21 1.404(8) . ?
C21 C22 1.374(9) . ?
C22 C23 1.367(9) . ?
C23 C24 1.387(9) . ?
C24 C25 1.382(7) . ?
C26 C35 1.492(7) . ?
C31 C32 1.387(7) . ?
C32 C33 1.376(8) . ?
C33 C34 1.388(8) . ?
C34 C35 1.362(7) . ?
C40 C41 1.390(7) . ?
C40 C45 1.393(7) . ?
C41 C42 1.379(8) . ?
C42 C43 1.357(10) . ?
C43 C44 1.386(9) . ?
C44 C45 1.369(8) . ?
C50 C55 1.380(8) . ?
C50 C51 1.383(7) . ?
C51 C52 1.360(8) . ?
C52 C53 1.355(10) . ?
C53 C54 1.389(10) . ?
C54 C55 1.384(9) . ?
C60 C65 1.357(8) . ?
C60 C61 1.379(8) . ?
C61 C62 1.381(8) . ?
C62 C63 1.348(9) . ?
C63 C64 1.344(10) . ?
C64 C65 1.380(10) . ?
C71 O71 1.367(10) . ?
C71 C72 1.434(12) . ?
C72 C73 1.488(11) . ?
C73 C74 1.456(10) . ?
C74 O71 1.390(10) . ?
C81 O81 1.43(2) . ?
C81 C82 1.454(14) 2_867 ?
C81 C82 1.95(2) . ?
C82 O81 1.12(2) . ?
C82 C81 1.454(14) 2_867 ?
