#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:00:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179273 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/93/4319361.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_4319361
loop_
_publ_author_name
'Falguni Basuli'
'Shie-Ming Peng'
'Samaresh Bhattacharya'
_publ_section_title
;
 Chemical Control on the Coordination Mode of Benzaldehyde Semicarbazone
 Ligands. Synthesis, Structure, and Redox Properties of Ruthenium
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1126
_journal_page_last               1133
_journal_paper_doi               10.1021/ic000915e
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C45 H37 Cl N4 O4 P2 Ru'
_chemical_formula_weight         896.25
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                111.17(2)
_cell_angle_beta                 91.12(2)
_cell_angle_gamma                106.337(13)
_cell_formula_units_Z            2
_cell_length_a                   10.212(2)
_cell_length_b                   13.011(2)
_cell_length_c                   17.218(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.00
_cell_measurement_theta_min      7.50
_cell_volume                     2028.4(7)
_computing_cell_refinement       'NONIUS CAD4'
_computing_data_collection       'NONIUS CAD4'
_computing_data_reduction        'NRCSDP DATRD2'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'NONIUS CAD4'
_diffrn_measurement_method       'ω--2θ 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7125
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.8898
_exptl_absorpt_correction_T_min  0.8330
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_description       columnar
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_goodness_of_fit_obs   1.103
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_obs          0.0297
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0477P)²+0.0773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0850
_refine_ls_wR_factor_obs         0.0794
_reflns_number_observed          5553
_reflns_number_total             7125
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000915e_2.cif
_cod_data_source_block           ic6514
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

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^)+(0.0477P)^2^+0.0773P] 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^)+(0.0477P)^2^+0.0773P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2028.3(6)
_cod_database_code               4319361
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
Ru Ru 0.72602(2) 1.76646(2) 0.713107(13) 0.03048(8) Uani 1 d . .
Cl1 Cl 0.94257(8) 1.79907(7) 0.78980(5) 0.0506(2) Uani 1 d . .
P1 P 0.84148(7) 1.85151(6) 0.62154(4) 0.0320(2) Uani 1 d . .
P2 P 0.60555(7) 1.67656(6) 0.80095(4) 0.0340(2) Uani 1 d . .
N1 N 0.7097(2) 1.9282(2) 0.79350(13) 0.0346(5) Uani 1 d . .
N2 N 0.5911(2) 1.9499(2) 0.7736(2) 0.0443(6) Uani 1 d . .
N3 N 0.3951(3) 1.8740(3) 0.6797(2) 0.0687(9) Uani 1 d . .
H3B H 0.3417(3) 1.8200(3) 0.6363(2) 0.082 Uiso 1 calc R .
H3C H 0.3732(3) 1.9355(3) 0.7063(2) 0.082 Uiso 1 calc R .
N4 N 0.8472(4) 2.4711(3) 1.0648(2) 0.0778(10) Uani 1 d . .
C1 C 0.7117(3) 1.6197(3) 0.6317(2) 0.0414(7) Uani 1 d . .
C2 C 0.5143(3) 1.8622(2) 0.7065(2) 0.0423(7) Uani 1 d . .
C3 C 0.7981(3) 2.0059(2) 0.8563(2) 0.0402(6) Uani 1 d . .
H3A H 0.8740(3) 1.9854(2) 0.8682(2) 0.048 Uiso 1 calc R .
C4 C 0.7971(3) 2.1214(2) 0.9116(2) 0.0393(6) Uani 1 d . .
C5 C 0.6903(3) 2.1677(3) 0.9138(2) 0.0476(7) Uani 1 d . .
H5A H 0.6068(3) 2.1218(3) 0.8800(2) 0.057 Uiso 1 calc R .
C6 C 0.7055(4) 2.2809(3) 0.9653(2) 0.0516(8) Uani 1 d . .
H6A H 0.6325(4) 2.3109(3) 0.9672(2) 0.062 Uiso 1 calc R .
C7 C 0.8291(4) 2.3483(3) 1.0134(2) 0.0527(8) Uani 1 d . .
C8 C 0.9358(4) 2.3056(3) 1.0157(2) 0.0678(10) Uani 1 d . .
H8A H 1.0183(4) 2.3524(3) 1.0504(2) 0.081 Uiso 1 calc R .
C9 C 0.9193(3) 2.1910(3) 0.9655(2) 0.0627(9) Uani 1 d . .
H9A H 0.9904(3) 2.1601(3) 0.9677(2) 0.075 Uiso 1 calc R .
C10 C 0.9554(3) 2.0008(2) 0.6719(2) 0.0353(6) Uani 1 d . .
C11 C 0.9013(3) 2.0887(2) 0.7171(2) 0.0416(6) Uani 1 d . .
H11A H 0.8072(3) 2.0712(2) 0.7201(2) 0.050 Uiso 1 calc R .
C12 C 0.9857(3) 2.2011(2) 0.7573(2) 0.0484(7) Uani 1 d . .
H12A H 0.9486(3) 2.2587(2) 0.7878(2) 0.058 Uiso 1 calc R .
C13 C 1.1238(4) 2.2279(3) 0.7524(2) 0.0571(9) Uani 1 d . .
H13A H 1.1805(4) 2.3039(3) 0.7793(2) 0.069 Uiso 1 calc R .
C14 C 1.1791(3) 2.1429(3) 0.7078(2) 0.0632(9) Uani 1 d . .
H14A H 1.2730(3) 2.1617(3) 0.7040(2) 0.076 Uiso 1 calc R .
C15 C 1.0954(3) 2.0292(3) 0.6683(2) 0.0494(7) Uani 1 d . .
H15A H 1.1337(3) 1.9717(3) 0.6393(2) 0.059 Uiso 1 calc R .
C16 C 0.7219(3) 1.8556(2) 0.5428(2) 0.0360(6) Uani 1 d . .
C17 C 0.7303(3) 1.9550(3) 0.5277(2) 0.0450(7) Uani 1 d . .
H17A H 0.7992(3) 2.0237(3) 0.5585(2) 0.054 Uiso 1 calc R .
C18 C 0.6377(4) 1.9525(3) 0.4678(2) 0.0549(8) Uani 1 d . .
H18A H 0.6435(4) 2.0197(3) 0.4586(2) 0.066 Uiso 1 calc R .
C19 C 0.5364(4) 1.8512(3) 0.4214(2) 0.0600(9) Uani 1 d . .
H19A H 0.4733(4) 1.8502(3) 0.3812(2) 0.072 Uiso 1 calc R .
C20 C 0.5282(3) 1.7521(3) 0.4342(2) 0.0552(8) Uani 1 d . .
H20A H 0.4609(3) 1.6833(3) 0.4016(2) 0.066 Uiso 1 calc R .
C21 C 0.6194(3) 1.7536(3) 0.4955(2) 0.0449(7) Uani 1 d . .
H21A H 0.6119(3) 1.6863(3) 0.5050(2) 0.054 Uiso 1 calc R .
C22 C 0.9530(3) 1.7776(2) 0.5561(2) 0.0348(6) Uani 1 d . .
C23 C 0.9807(3) 1.7913(2) 0.4814(2) 0.0433(7) Uani 1 d . .
H23A H 0.9389(3) 1.8346(2) 0.4628(2) 0.052 Uiso 1 calc R .
C24 C 1.0704(3) 1.7406(3) 0.4343(2) 0.0493(7) Uani 1 d . .
H24A H 1.0891(3) 1.7508(3) 0.3845(2) 0.059 Uiso 1 calc R .
C25 C 1.1318(3) 1.6758(3) 0.4605(2) 0.0472(7) Uani 1 d . .
H25A H 1.1918(3) 1.6418(3) 0.4284(2) 0.057 Uiso 1 calc R .
C26 C 1.1047(3) 1.6609(3) 0.5337(2) 0.0514(8) Uani 1 d . .
H26A H 1.1463(3) 1.6166(3) 0.5513(2) 0.062 Uiso 1 calc R .
C27 C 1.0149(3) 1.7118(3) 0.5824(2) 0.0446(7) Uani 1 d . .
H27A H 0.9968(3) 1.7014(3) 0.6323(2) 0.054 Uiso 1 calc R .
C28 C 0.6373(3) 1.7601(3) 0.9150(2) 0.0423(7) Uani 1 d . .
C29 C 0.6900(3) 1.7205(3) 0.9689(2) 0.0597(9) Uani 1 d . .
H29A H 0.7036(3) 1.6482(3) 0.9480(2) 0.072 Uiso 1 calc R .
C30 C 0.7229(4) 1.7883(4) 1.0545(2) 0.0811(12) Uani 1 d . .
H30A H 0.7571(4) 1.7607(4) 1.0908(2) 0.097 Uiso 1 calc R .
C31 C 0.7050(4) 1.8957(4) 1.0854(2) 0.0867(14) Uani 1 d . .
H31A H 0.7300(4) 1.9418(4) 1.1423(2) 0.104 Uiso 1 calc R .
C32 C 0.6506(4) 1.9353(4) 1.0330(2) 0.0754(11) Uani 1 d . .
H32A H 0.6370(4) 2.0075(4) 1.0545(2) 0.090 Uiso 1 calc R .
C33 C 0.6155(3) 1.8677(3) 0.9473(2) 0.0549(8) Uani 1 d . .
H33A H 0.5776(3) 1.8944(3) 0.9118(2) 0.066 Uiso 1 calc R .
C34 C 0.4205(3) 1.6330(2) 0.7696(2) 0.0382(6) Uani 1 d . .
C35 C 0.3328(3) 1.6863(3) 0.8159(2) 0.0528(8) Uani 1 d . .
H35A H 0.3658(3) 1.7454(3) 0.8685(2) 0.063 Uiso 1 calc R .
C36 C 0.1939(3) 1.6513(4) 0.7833(2) 0.0665(10) Uani 1 d . .
H36A H 0.1352(3) 1.6881(4) 0.8143(2) 0.080 Uiso 1 calc R .
C37 C 0.1438(3) 1.5647(3) 0.7075(2) 0.0629(9) Uani 1 d . .
H37A H 0.0508(3) 1.5412(3) 0.6872(2) 0.075 Uiso 1 calc R .
C38 C 0.2299(3) 1.5115(3) 0.6606(2) 0.0617(9) Uani 1 d . .
H38A H 0.1956(3) 1.4522(3) 0.6082(2) 0.074 Uiso 1 calc R .
C39 C 0.3671(3) 1.5458(3) 0.6912(2) 0.0542(8) Uani 1 d . .
H39A H 0.4253(3) 1.5099(3) 0.6587(2) 0.065 Uiso 1 calc R .
C40 C 0.6316(3) 1.5401(2) 0.7929(2) 0.0396(6) Uani 1 d . .
C41 C 0.7529(3) 1.5173(3) 0.7705(2) 0.0454(7) Uani 1 d . .
H41A H 0.8212(3) 1.5713(3) 0.7580(2) 0.054 Uiso 1 calc R .
C42 C 0.7735(4) 1.4153(3) 0.7665(2) 0.0561(8) Uani 1 d . .
H42A H 0.8558(4) 1.4014(3) 0.7518(2) 0.067 Uiso 1 calc R .
C43 C 0.6750(4) 1.3353(3) 0.7838(2) 0.0601(9) Uani 1 d . .
H43A H 0.6887(4) 1.2659(3) 0.7796(2) 0.072 Uiso 1 calc R .
C44 C 0.5540(4) 1.3569(3) 0.8077(2) 0.0621(9) Uani 1 d . .
H44A H 0.4873(4) 1.3029(3) 0.8211(2) 0.075 Uiso 1 calc R .
C45 C 0.5317(3) 1.4583(3) 0.8118(2) 0.0533(8) Uani 1 d . .
H45A H 0.4495(3) 1.4720(3) 0.8272(2) 0.064 Uiso 1 calc R .
O1 O 0.6967(3) 1.5357(2) 0.58300(15) 0.0649(6) Uani 1 d . .
O2 O 0.5410(2) 1.7695(2) 0.66468(11) 0.0373(4) Uani 1 d . .
O3 O 0.9595(4) 2.5290(2) 1.1050(2) 0.1148(12) Uani 1 d . .
O4 O 0.7493(4) 2.5067(2) 1.0634(2) 0.1057(11) Uani 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'
Cl Cl 0.1484 0.1585 '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 O2 93.73(10) . . ?
C1 Ru N1 170.16(10) . . ?
O2 Ru N1 76.43(8) . . ?
C1 Ru P1 88.68(8) . . ?
O2 Ru P1 89.74(5) . . ?
N1 Ru P1 91.00(6) . . ?
C1 Ru P2 89.92(8) . . ?
O2 Ru P2 89.18(5) . . ?
N1 Ru P2 90.19(6) . . ?
P1 Ru P2 178.17(3) . . ?
C1 Ru Cl1 97.50(9) . . ?
O2 Ru Cl1 168.76(5) . . ?
N1 Ru Cl1 92.34(6) . . ?
P1 Ru Cl1 90.83(3) . . ?
P2 Ru Cl1 90.52(3) . . ?
C10 P1 C16 104.82(12) . . ?
C10 P1 C22 102.54(12) . . ?
C16 P1 C22 102.12(12) . . ?
C10 P1 Ru 116.09(9) . . ?
C16 P1 Ru 112.68(9) . . ?
C22 P1 Ru 116.87(9) . . ?
C34 P2 C40 102.13(13) . . ?
C34 P2 C28 106.83(13) . . ?
C40 P2 C28 102.60(13) . . ?
C34 P2 Ru 109.84(9) . . ?
C40 P2 Ru 116.03(9) . . ?
C28 P2 Ru 117.89(10) . . ?
C3 N1 N2 118.7(2) . . ?
C3 N1 Ru 126.9(2) . . ?
N2 N1 Ru 114.3(2) . . ?
C2 N2 N1 110.4(2) . . ?
O3 N4 O4 125.0(3) . . ?
O3 N4 C7 117.0(4) . . ?
O4 N4 C7 118.0(3) . . ?
O1 C1 Ru 175.8(3) . . ?
O2 C2 N2 126.9(3) . . ?
O2 C2 N3 117.0(3) . . ?
N2 C2 N3 116.1(3) . . ?
N1 C3 C4 129.9(3) . . ?
C5 C4 C9 118.1(3) . . ?
C5 C4 C3 126.7(3) . . ?
C9 C4 C3 115.2(3) . . ?
C4 C5 C6 121.1(3) . . ?
C7 C6 C5 119.1(3) . . ?
C8 C7 C6 122.0(3) . . ?
C8 C7 N4 119.1(3) . . ?
C6 C7 N4 118.9(3) . . ?
C7 C8 C9 118.7(3) . . ?
C8 C9 C4 120.8(3) . . ?
C15 C10 C11 118.5(3) . . ?
C15 C10 P1 121.7(2) . . ?
C11 C10 P1 119.8(2) . . ?
C12 C11 C10 120.7(3) . . ?
C13 C12 C11 120.1(3) . . ?
C12 C13 C14 120.2(3) . . ?
C13 C14 C15 120.2(3) . . ?
C10 C15 C14 120.3(3) . . ?
C21 C16 C17 118.9(3) . . ?
C21 C16 P1 117.9(2) . . ?
C17 C16 P1 123.2(2) . . ?
C18 C17 C16 120.5(3) . . ?
C17 C18 C19 120.3(3) . . ?
C20 C19 C18 120.1(3) . . ?
C19 C20 C21 120.4(3) . . ?
C16 C21 C20 119.9(3) . . ?
C27 C22 C23 119.2(3) . . ?
C27 C22 P1 120.5(2) . . ?
C23 C22 P1 120.2(2) . . ?
C24 C23 C22 120.2(3) . . ?
C25 C24 C23 120.5(3) . . ?
C24 C25 C26 119.8(3) . . ?
C25 C26 C27 120.5(3) . . ?
C22 C27 C26 119.7(3) . . ?
C29 C28 C33 119.2(3) . . ?
C29 C28 P2 120.7(2) . . ?
C33 C28 P2 120.0(2) . . ?
C28 C29 C30 120.3(4) . . ?
C31 C30 C29 120.1(4) . . ?
C32 C31 C30 120.3(4) . . ?
C31 C32 C33 120.2(4) . . ?
C28 C33 C32 119.9(3) . . ?
C35 C34 C39 118.3(3) . . ?
C35 C34 P2 124.3(2) . . ?
C39 C34 P2 117.3(2) . . ?
C34 C35 C36 119.7(3) . . ?
C37 C36 C35 121.0(3) . . ?
C36 C37 C38 120.0(3) . . ?
C37 C38 C39 119.8(3) . . ?
C38 C39 C34 121.3(3) . . ?
C41 C40 C45 118.5(3) . . ?
C41 C40 P2 120.8(2) . . ?
C45 C40 P2 120.7(2) . . ?
C42 C41 C40 120.6(3) . . ?
C43 C42 C41 120.6(3) . . ?
C42 C43 C44 119.8(3) . . ?
C45 C44 C43 120.3(3) . . ?
C44 C45 C40 120.2(3) . . ?
C2 O2 Ru 112.0(2) . . ?
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 1.879(3) . ?
Ru O2 2.067(2) . ?
Ru N1 2.115(2) . ?
Ru P1 2.3872(8) . ?
Ru P2 2.3896(8) . ?
Ru Cl1 2.4015(9) . ?
P1 C10 1.831(3) . ?
P1 C16 1.832(3) . ?
P1 C22 1.837(3) . ?
P2 C34 1.822(3) . ?
P2 C40 1.825(3) . ?
P2 C28 1.838(3) . ?
N1 C3 1.290(3) . ?
N1 N2 1.382(3) . ?
N2 C2 1.328(4) . ?
N3 C2 1.361(4) . ?
N4 O3 1.211(4) . ?
N4 O4 1.217(4) . ?
N4 C7 1.475(4) . ?
C1 O1 1.077(3) . ?
C2 O2 1.270(3) . ?
C3 C4 1.463(4) . ?
C4 C5 1.382(4) . ?
C4 C9 1.396(4) . ?
C5 C6 1.380(4) . ?
C6 C7 1.364(5) . ?
C7 C8 1.362(5) . ?
C8 C9 1.386(5) . ?
C10 C15 1.381(4) . ?
C10 C11 1.396(4) . ?
C11 C12 1.377(4) . ?
C12 C13 1.367(5) . ?
C13 C14 1.374(5) . ?
C14 C15 1.386(4) . ?
C16 C21 1.387(4) . ?
C16 C17 1.389(4) . ?
C17 C18 1.372(4) . ?
C18 C19 1.373(5) . ?
C19 C20 1.366(5) . ?
C20 C21 1.386(4) . ?
C22 C27 1.382(4) . ?
C22 C23 1.384(4) . ?
C23 C24 1.383(4) . ?
C24 C25 1.367(4) . ?
C25 C26 1.365(4) . ?
C26 C27 1.398(4) . ?
C28 C29 1.378(4) . ?
C28 C33 1.391(4) . ?
C29 C30 1.392(5) . ?
C30 C31 1.371(6) . ?
C31 C32 1.366(6) . ?
C32 C33 1.393(5) . ?
C34 C35 1.377(4) . ?
C34 C39 1.387(4) . ?
C35 C36 1.398(5) . ?
C36 C37 1.349(5) . ?
C37 C38 1.367(5) . ?
C38 C39 1.375(4) . ?
C40 C41 1.384(4) . ?
C40 C45 1.390(4) . ?
C41 C42 1.379(4) . ?
C42 C43 1.353(5) . ?
C43 C44 1.381(5) . ?
C44 C45 1.378(4) . ?
