#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:19:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178645 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/56/4075679.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_4075679
loop_
_publ_author_name
'Johnson, Charles A.'
'Haley, Michael M.'
'Rather, Elisabeth'
'Han, Fusen'
'Weakley, Timothy J. R.'
_publ_section_title
;
 Selective Metallacyclization and Crystallographic Characterization of
 Structurally Related Platina-annulenes
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1161
_journal_paper_doi               10.1021/om0490987
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C94 H126 O2 P4 Pt2'
_chemical_formula_weight         1802.01
_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                 104.9470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.1666(5)
_cell_length_b                   10.3529(3)
_cell_length_c                   28.4724(9)
_cell_measurement_reflns_used    5754
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      23.88
_cell_measurement_theta_min      2.30
_cell_volume                     4319.4(2)
_computing_cell_refinement       'Bruker SMART'
_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      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD 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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            30400
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    3.355
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         7619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0338P)²+1.2731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                6142
_reflns_number_total             7619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0490987si20041120_021509.cif
_cod_data_source_block           15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z 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 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4075679
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
Pt1 Pt 0.088649(10) 0.331804(16) 0.150585(6) 0.02141(6) Uani 1 1 d . A .
P1 P 0.05959(8) 0.18553(12) 0.20536(4) 0.0278(3) Uani 1 1 d . . .
P2 P 0.12150(8) 0.49164(13) 0.10216(4) 0.0311(3) Uani 1 1 d . . .
C1 C 0.2147(3) 0.2595(4) 0.16070(15) 0.0227(10) Uani 1 1 d . . .
C2 C 0.2848(3) 0.2038(4) 0.16190(15) 0.0215(10) Uani 1 1 d . A .
C3 C 0.3599(3) 0.1250(4) 0.15721(15) 0.0215(9) Uani 1 1 d . . .
C4 C 0.4470(3) 0.1341(4) 0.18943(15) 0.0234(10) Uani 1 1 d . A .
H4 H 0.4557 0.1924 0.2151 0.028 Uiso 1 1 calc R . .
C5 C 0.5205(3) 0.0604(4) 0.18484(15) 0.0229(10) Uani 1 1 d . . .
C6 C 0.5048(3) -0.0281(4) 0.14635(16) 0.0285(11) Uani 1 1 d . A .
H6 H 0.5527 -0.0791 0.1422 0.034 Uiso 1 1 calc R . .
C7 C 0.4200(3) -0.0413(4) 0.11451(15) 0.0259(10) Uani 1 1 d . . .
H7 H 0.4116 -0.1018 0.0896 0.031 Uiso 1 1 calc R A .
C8 C 0.3463(3) 0.0346(4) 0.11891(14) 0.0217(9) Uani 1 1 d . A .
C9 C 0.2569(3) 0.0199(4) 0.08646(15) 0.0237(10) Uani 1 1 d . . .
C10 C 0.1811(3) 0.0096(4) 0.06052(14) 0.0231(9) Uani 1 1 d . A .
C11 C 0.0903(2) 0.0040(4) 0.02976(14) 0.0197(9) Uani 1 1 d . . .
C12 C 0.0222(3) 0.0837(4) 0.03931(15) 0.0230(10) Uani 1 1 d . A .
H12 H 0.0370 0.1394 0.0658 0.028 Uiso 1 1 calc R . .
C13 C -0.0672(3) 0.0815(4) 0.01016(14) 0.0197(9) Uani 1 1 d . . .
C14 C -0.1347(3) 0.1637(4) 0.02215(14) 0.0232(9) Uani 1 1 d . A .
C15 C -0.1888(3) 0.2295(4) 0.03497(15) 0.0253(10) Uani 1 1 d . . .
C16 C -0.2519(3) 0.3040(4) 0.05375(16) 0.0273(10) Uani 1 1 d . A .
C17 C -0.3460(3) 0.2958(5) 0.03320(18) 0.0364(12) Uani 1 1 d . . .
H17 H -0.3681 0.2451 0.0057 0.044 Uiso 1 1 calc R A .
C18 C -0.4063(3) 0.3622(5) 0.05331(18) 0.0373(12) Uani 1 1 d . A .
H18 H -0.4685 0.3548 0.0391 0.045 Uiso 1 1 calc R . .
C19 C -0.3767(3) 0.4394(4) 0.09393(16) 0.0263(10) Uani 1 1 d . . .
C20 C -0.2832(3) 0.4506(4) 0.11357(16) 0.0255(10) Uani 1 1 d . A .
H20 H -0.2620 0.5039 0.1404 0.031 Uiso 1 1 calc R . .
C21 C -0.2200(3) 0.3850(4) 0.09447(15) 0.0225(10) Uani 1 1 d . . .
C22 C -0.1238(3) 0.3929(4) 0.11651(15) 0.0254(10) Uani 1 1 d . A .
C23 C -0.0424(3) 0.3816(4) 0.13263(16) 0.0282(10) Uani 1 1 d . . .
C24 C 0.6168(3) 0.0748(5) 0.21877(16) 0.0300(11) Uani 1 1 d . A .
C25 C 0.6814(3) 0.1228(6) 0.1888(2) 0.0573(17) Uani 1 1 d . . .
H25A H 0.6583 0.2021 0.1728 0.086 Uiso 1 1 calc R A .
H25B H 0.6851 0.0590 0.1649 0.086 Uiso 1 1 calc R . .
H25C H 0.7410 0.1372 0.2099 0.086 Uiso 1 1 calc R . .
C26 C 0.6503(4) -0.0541(5) 0.2415(2) 0.068(2) Uani 1 1 d . . .
H26A H 0.7119 -0.0453 0.2610 0.101 Uiso 1 1 calc R A .
H26B H 0.6484 -0.1167 0.2164 0.101 Uiso 1 1 calc R . .
H26C H 0.6119 -0.0822 0.2616 0.101 Uiso 1 1 calc R . .
C27 C 0.6209(3) 0.1709(6) 0.25937(19) 0.0561(16) Uani 1 1 d . . .
H27A H 0.6040 0.2550 0.2458 0.084 Uiso 1 1 calc R A .
H27B H 0.6818 0.1739 0.2801 0.084 Uiso 1 1 calc R . .
H27C H 0.5794 0.1449 0.2780 0.084 Uiso 1 1 calc R . .
C28 C -0.4007(4) 0.5851(7) 0.1621(2) 0.072(2) Uani 1 1 d . . .
H28A H -0.4466 0.6265 0.1745 0.109 Uiso 1 1 calc R A .
H28B H -0.3603 0.6493 0.1550 0.109 Uiso 1 1 calc R . .
H28C H -0.3666 0.5260 0.1859 0.109 Uiso 1 1 calc R . .
C29 C -0.5134(4) 0.4160(6) 0.1260(2) 0.0681(19) Uani 1 1 d . . .
H29A H -0.5543 0.4599 0.1414 0.102 Uiso 1 1 calc R A .
H29B H -0.4811 0.3500 0.1474 0.102 Uiso 1 1 calc R . .
H29C H -0.5476 0.3774 0.0962 0.102 Uiso 1 1 calc R . .
C30 C -0.4978(4) 0.6082(6) 0.0782(2) 0.0629(18) Uani 1 1 d . . .
H30A H -0.5318 0.5633 0.0498 0.094 Uiso 1 1 calc R A .
H30B H -0.4551 0.6659 0.0694 0.094 Uiso 1 1 calc R . .
H30C H -0.5390 0.6567 0.0919 0.094 Uiso 1 1 calc R . .
C31 C -0.4465(3) 0.5110(5) 0.11536(16) 0.0331(11) Uani 1 1 d . A .
C32 C 0.1247(3) 0.0371(4) 0.21145(18) 0.0362(12) Uani 1 1 d . . .
H32A H 0.1165 -0.0004 0.1794 0.043 Uiso 1 1 calc R . .
H32B H 0.1889 0.0581 0.2236 0.043 Uiso 1 1 calc R . .
C33 C 0.1001(4) -0.0653(5) 0.2449(2) 0.0486(15) Uani 1 1 d . . .
H33A H 0.1021 -0.0274 0.2759 0.073 Uiso 1 1 calc R . .
H33B H 0.1430 -0.1353 0.2491 0.073 Uiso 1 1 calc R . .
H33C H 0.0397 -0.0974 0.2306 0.073 Uiso 1 1 calc R . .
C34 C 0.0889(3) 0.2579(6) 0.26646(17) 0.0418(13) Uani 1 1 d . . .
H34A H 0.0422 0.3201 0.2685 0.050 Uiso 1 1 calc R . .
H34B H 0.0893 0.1908 0.2903 0.050 Uiso 1 1 calc R . .
C35 C 0.1807(4) 0.3246(5) 0.27886(18) 0.0466(14) Uani 1 1 d . . .
H35A H 0.2274 0.2634 0.2773 0.070 Uiso 1 1 calc R . .
H35B H 0.1928 0.3598 0.3111 0.070 Uiso 1 1 calc R . .
H35C H 0.1803 0.3931 0.2561 0.070 Uiso 1 1 calc R . .
C36 C -0.0578(3) 0.1333(5) 0.19741(17) 0.0360(12) Uani 1 1 d . . .
H36A H -0.0618 0.0831 0.2256 0.043 Uiso 1 1 calc R . .
H36B H -0.0963 0.2088 0.1958 0.043 Uiso 1 1 calc R . .
C37 C -0.0936(3) 0.0520(5) 0.15170(17) 0.0407(13) Uani 1 1 d . . .
H37A H -0.0879 0.0998 0.1238 0.061 Uiso 1 1 calc R . .
H37B H -0.1567 0.0314 0.1484 0.061 Uiso 1 1 calc R . .
H37C H -0.0589 -0.0264 0.1542 0.061 Uiso 1 1 calc R . .
C38 C 0.2342(3) 0.5594(5) 0.12634(18) 0.0343(12) Uani 1 1 d . A .
H38A H 0.2394 0.5857 0.1596 0.041 Uiso 1 1 calc R . .
H38B H 0.2787 0.4915 0.1272 0.041 Uiso 1 1 calc R . .
C39 C 0.2601(4) 0.6739(5) 0.0993(2) 0.0476(14) Uani 1 1 d . . .
H39A H 0.2612 0.6477 0.0671 0.071 Uiso 1 1 calc R A .
H39B H 0.3194 0.7047 0.1164 0.071 Uiso 1 1 calc R . .
H39C H 0.2161 0.7417 0.0974 0.071 Uiso 1 1 calc R . .
C40A C 0.1080(8) 0.4576(11) 0.0395(4) 0.057(3) Uani 0.736(13) 1 d P A 1
H40A H 0.0490 0.4176 0.0262 0.069 Uiso 0.736(13) 1 calc PR A 1
H40B H 0.1097 0.5377 0.0221 0.069 Uiso 0.736(13) 1 calc PR A 1
C41A C 0.1822(9) 0.3688(10) 0.0321(3) 0.079(4) Uani 0.736(13) 1 d P A 1
H41A H 0.2403 0.4111 0.0429 0.119 Uiso 0.736(13) 1 calc PR A 1
H41B H 0.1711 0.3479 -0.0017 0.119 Uiso 0.736(13) 1 calc PR A 1
H41C H 0.1825 0.2910 0.0505 0.119 Uiso 0.736(13) 1 calc PR A 1
C41B C 0.1664(11) 0.4658(17) 0.0061(7) 0.029(6) Uani 0.264(13) 1 d P A 2
H41D H 0.1392 0.5500 0.0009 0.044 Uiso 0.264(13) 1 calc PR A 2
H41E H 0.1504 0.4178 -0.0237 0.044 Uiso 0.264(13) 1 calc PR A 2
H41F H 0.2315 0.4742 0.0169 0.044 Uiso 0.264(13) 1 calc PR A 2
C40B C 0.1327(18) 0.397(2) 0.0433(8) 0.029(6) Uani 0.264(13) 1 d P A 2
H40C H 0.1727 0.3241 0.0541 0.035 Uiso 0.264(13) 1 calc PR A 2
H40D H 0.0729 0.3628 0.0275 0.035 Uiso 0.264(13) 1 calc PR A 2
C42 C 0.0449(4) 0.6298(6) 0.0934(3) 0.080(2) Uani 1 1 d . A .
H42A H 0.0626 0.6901 0.0713 0.096 Uiso 1 1 calc R . .
H42B H -0.0165 0.6005 0.0780 0.096 Uiso 1 1 calc R . .
C43 C 0.0439(5) 0.6998(7) 0.1394(4) 0.122(4) Uani 1 1 d . . .
H43A H 0.0292 0.6402 0.1621 0.183 Uiso 1 1 calc R A .
H43B H -0.0010 0.7672 0.1324 0.183 Uiso 1 1 calc R . .
H43C H 0.1030 0.7367 0.1533 0.183 Uiso 1 1 calc R . .
O1S O 0.6849(4) 0.8677(6) 0.0941(2) 0.0994(17) Uani 1 1 d . . .
C2S C 0.7436(6) 0.8048(9) 0.0680(4) 0.139(4) Uani 1 1 d . . .
H2S1 H 0.7621 0.7194 0.0809 0.167 Uiso 1 1 calc R . .
H2S2 H 0.7973 0.8561 0.0685 0.167 Uiso 1 1 calc R . .
C3S C 0.6758(8) 0.7983(12) 0.0150(4) 0.142(4) Uani 1 1 d . . .
H3S1 H 0.7088 0.8032 -0.0099 0.170 Uiso 1 1 calc R . .
H3S2 H 0.6400 0.7195 0.0106 0.170 Uiso 1 1 calc R . .
C4S C 0.6193(10) 0.9090(12) 0.0138(4) 0.188(6) Uani 1 1 d . . .
H4S1 H 0.6313 0.9727 -0.0088 0.226 Uiso 1 1 calc R . .
H4S2 H 0.5554 0.8850 0.0036 0.226 Uiso 1 1 calc R . .
C5S C 0.6400(7) 0.9575(10) 0.0596(4) 0.125(4) Uani 1 1 d . . .
H5S1 H 0.5842 0.9846 0.0674 0.150 Uiso 1 1 calc R . .
H5S2 H 0.6784 1.0331 0.0611 0.150 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'
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'
Pt Pt -1.7033 8.3905 '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
C23 Pt1 C1 170.87(17) . .
C23 Pt1 P2 90.93(13) . .
C1 Pt1 P2 90.50(12) . .
C23 Pt1 P1 89.50(13) . .
C1 Pt1 P1 89.96(12) . .
P2 Pt1 P1 174.39(4) . .
C32 P1 C36 104.6(2) . .
C32 P1 C34 105.2(2) . .
C36 P1 C34 103.2(2) . .
C32 P1 Pt1 115.42(15) . .
C36 P1 Pt1 117.72(16) . .
C34 P1 Pt1 109.36(18) . .
C40A P2 C38 108.1(4) . .
C40A P2 C42 96.5(5) . .
C38 P2 C42 104.7(3) . .
C40A P2 C40B 21.2(6) . .
C38 P2 C40B 103.5(8) . .
C42 P2 C40B 117.5(8) . .
C40A P2 Pt1 118.3(4) . .
C38 P2 Pt1 112.44(15) . .
C42 P2 Pt1 114.9(2) . .
C40B P2 Pt1 103.4(8) . .
C2 C1 Pt1 170.9(4) . .
C1 C2 C3 170.9(4) . .
C4 C3 C8 118.4(4) . .
C4 C3 C2 122.5(4) . .
C8 C3 C2 119.2(4) . .
C5 C4 C3 123.1(4) . .
C4 C5 C6 117.1(4) . .
C4 C5 C24 123.0(4) . .
C6 C5 C24 119.9(4) . .
C7 C6 C5 121.5(4) . .
C6 C7 C8 121.2(4) . .
C7 C8 C3 118.8(4) . .
C7 C8 C9 121.7(4) . .
C3 C8 C9 119.5(4) . .
C10 C9 C8 177.8(5) . .
C9 C10 C11 177.2(5) . .
C12 C11 C13 118.9(3) . 3
C12 C11 C10 119.9(4) . .
C13 C11 C10 121.2(4) 3 .
C13 C12 C11 121.8(4) . .
C12 C13 C11 119.3(4) . 3
C12 C13 C14 119.4(4) . .
C11 C13 C14 121.3(4) 3 .
C15 C14 C13 176.0(5) . .
C14 C15 C16 175.8(5) . .
C17 C16 C21 118.5(4) . .
C17 C16 C15 121.2(4) . .
C21 C16 C15 120.3(4) . .
C18 C17 C16 120.6(4) . .
C17 C18 C19 121.9(4) . .
C18 C19 C20 117.5(4) . .
C18 C19 C31 120.2(4) . .
C20 C19 C31 122.3(4) . .
C19 C20 C21 122.4(4) . .
C20 C21 C16 119.0(4) . .
C20 C21 C22 121.7(4) . .
C16 C21 C22 119.3(4) . .
C23 C22 C21 170.5(5) . .
C22 C23 Pt1 168.5(4) . .
C26 C24 C27 108.0(4) . .
C26 C24 C5 110.1(4) . .
C27 C24 C5 112.9(4) . .
C26 C24 C25 109.3(4) . .
C27 C24 C25 107.7(4) . .
C5 C24 C25 108.7(4) . .
C29 C31 C30 108.8(4) . .
C29 C31 C28 109.2(5) . .
C30 C31 C28 107.9(5) . .
C29 C31 C19 109.6(4) . .
C30 C31 C19 108.9(4) . .
C28 C31 C19 112.4(4) . .
C33 C32 P1 115.6(3) . .
C35 C34 P1 113.0(3) . .
C37 C36 P1 113.1(3) . .
C39 C38 P2 116.9(3) . .
C41A C40A P2 111.3(8) . .
C41B C40B P2 119.5(17) . .
C43 C42 P2 114.1(5) . .
C5S O1S C2S 100.9(7) . .
O1S C2S C3S 99.9(7) . .
C4S C3S C2S 103.1(9) . .
C5S C4S C3S 106.6(10) . .
C4S C5S O1S 112.4(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C23 1.988(5) .
Pt1 C1 2.004(4) .
Pt1 P2 2.2895(12) .
Pt1 P1 2.2965(12) .
P1 C32 1.811(5) .
P1 C36 1.818(4) .
P1 C34 1.840(5) .
P2 C40A 1.778(11) .
P2 C38 1.812(4) .
P2 C42 1.819(6) .
P2 C40B 1.98(2) .
C1 C2 1.202(5) .
C2 C3 1.435(6) .
C3 C4 1.403(5) .
C3 C8 1.411(6) .
C4 C5 1.386(6) .
C5 C6 1.401(6) .
C5 C24 1.536(6) .
C6 C7 1.375(6) .
C7 C8 1.398(5) .
C8 C9 1.438(5) .
C9 C10 1.201(5) .
C10 C11 1.430(5) .
C11 C12 1.402(5) .
C11 C13 1.412(5) 3
C12 C13 1.396(5) .
C13 C11 1.412(5) 3
C13 C14 1.438(6) .
C14 C15 1.194(6) .
C15 C16 1.436(6) .
C16 C17 1.397(6) .
C16 C21 1.411(6) .
C17 C18 1.381(6) .
C18 C19 1.382(6) .
C19 C20 1.389(6) .
C19 C31 1.540(6) .
C20 C21 1.396(5) .
C21 C22 1.434(6) .
C22 C23 1.206(6) .
C24 C26 1.513(7) .
C24 C27 1.515(7) .
C24 C25 1.539(6) .
C28 C31 1.538(7) .
C29 C31 1.500(7) .
C30 C31 1.521(7) .
C32 C33 1.534(6) .
C34 C35 1.512(7) .
C36 C37 1.527(6) .
C38 C39 1.518(6) .
C40A C41A 1.509(16) .
C41B C40B 1.47(4) .
C42 C43 1.502(10) .
O1S C5S 1.397(9) .
O1S C2S 1.453(9) .
C2S C3S 1.593(12) .
C3S C4S 1.425(12) .
C4S C5S 1.356(12) .
