#------------------------------------------------------------------------------
#$Date: 2018-08-29 02:27:03 +0300 (Wed, 29 Aug 2018) $
#$Revision: 210206 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/09/4300978.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_4300978
loop_
_publ_author_name
'Wadas, Thaddeus J.'
'Chakraborty, Soma'
'Lachicotte, Rene J.'
'Wang, Quan-Ming'
'Eisenberg, Richard'
_publ_section_title
;
 Facile Synthesis, Structure, and Luminescence Properties of
 Pt(diimine)bis(arylacetylide) Chromophore--Donor Dyads
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2628
_journal_page_last               2638
_journal_paper_doi               10.1021/ic048886l
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C58 H50 N4 O Pt'
_chemical_formula_weight         1014.11
_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-97
_cell_angle_alpha                98.245(2)
_cell_angle_beta                 90.598(2)
_cell_angle_gamma                105.602(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5336(13)
_cell_length_b                   11.6625(15)
_cell_length_c                   19.425(2)
_cell_measurement_temperature    193(2)
_cell_volume                     2271.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20191
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    3.135
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.086
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0334
_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)+(0.0268P)²+3.0011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                9402
_reflns_number_total             10529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048886lsi20040813_030005_5.cif
_cod_data_source_block           4a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4300978
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_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 0.255737(13) 0.492842(12) 0.495004(7) 0.02837(5) Uani 1 1 d . . .
N1 N 0.3733(3) 0.5010(3) 0.41014(15) 0.0292(6) Uani 1 1 d . . .
N2 N 0.2189(3) 0.6370(2) 0.45617(15) 0.0288(6) Uani 1 1 d . . .
N3 N 0.2901(4) -0.2140(3) 0.69152(18) 0.0479(9) Uani 1 1 d . . .
H3A H 0.2405 -0.2889 0.6839 0.057 Uiso 1 1 calc R . .
N4 N -0.2118(4) 0.6488(4) 0.9056(2) 0.0622(11) Uani 1 1 d . . .
H4B H -0.2679 0.6915 0.9011 0.075 Uiso 1 1 calc R . .
C1 C 0.2856(4) 0.3475(3) 0.52336(18) 0.0326(8) Uani 1 1 d . . .
C2 C 0.2971(4) 0.2562(3) 0.54159(19) 0.0341(8) Uani 1 1 d . . .
C3 C 0.3123(4) 0.1480(3) 0.56410(18) 0.0310(7) Uani 1 1 d . . .
C4 C 0.4313(4) 0.1174(3) 0.55706(18) 0.0332(8) Uani 1 1 d . . .
H4A H 0.5015 0.1666 0.5353 0.040 Uiso 1 1 calc R . .
C5 C 0.4482(4) 0.0167(3) 0.58138(19) 0.0336(8) Uani 1 1 d . . .
H5A H 0.5312 -0.0006 0.5774 0.040 Uiso 1 1 calc R . .
C6 C 0.3479(4) -0.0595(3) 0.61135(18) 0.0328(8) Uani 1 1 d . . .
C7 C 0.2284(4) -0.0315(4) 0.6173(2) 0.0415(9) Uani 1 1 d . . .
H7A H 0.1574 -0.0834 0.6370 0.050 Uiso 1 1 calc R . .
C8 C 0.2107(4) 0.0708(4) 0.5949(2) 0.0402(9) Uani 1 1 d . . .
H8A H 0.1284 0.0891 0.6006 0.048 Uiso 1 1 calc R . .
C9 C 0.3723(4) -0.1693(3) 0.6374(2) 0.0403(9) Uani 1 1 d . . .
H9A H 0.3596 -0.2349 0.5974 0.048 Uiso 1 1 calc R . .
H9B H 0.4656 -0.1487 0.6547 0.048 Uiso 1 1 calc R . .
C10 C 0.2851(4) -0.1450(3) 0.7550(2) 0.0401(9) Uani 1 1 d . . .
C11 C 0.1962(4) -0.1936(4) 0.8037(2) 0.0487(10) Uani 1 1 d . . .
H11A H 0.1430 -0.2745 0.7935 0.058 Uiso 1 1 calc R . .
C12 C 0.1859(5) -0.1248(5) 0.8658(3) 0.0596(13) Uani 1 1 d . . .
H12A H 0.1243 -0.1581 0.8979 0.071 Uiso 1 1 calc R . .
C13 C 0.2636(5) -0.0084(5) 0.8820(3) 0.0605(13) Uani 1 1 d . . .
H13A H 0.2554 0.0389 0.9250 0.073 Uiso 1 1 calc R . .
C14 C 0.3531(5) 0.0392(4) 0.8358(2) 0.0532(11) Uani 1 1 d . . .
H14A H 0.4077 0.1194 0.8472 0.064 Uiso 1 1 calc R . .
C15 C 0.3649(4) -0.0273(4) 0.7734(2) 0.0451(10) Uani 1 1 d . . .
H15A H 0.4280 0.0070 0.7423 0.054 Uiso 1 1 calc R . .
C16 C 0.1503(3) 0.5038(3) 0.57569(18) 0.0293(7) Uani 1 1 d . . .
C17 C 0.0861(4) 0.5147(3) 0.62620(19) 0.0320(8) Uani 1 1 d . . .
C18 C 0.0071(3) 0.5216(3) 0.68552(19) 0.0303(7) Uani 1 1 d . . .
C19 C 0.0154(4) 0.4561(3) 0.7394(2) 0.0364(8) Uani 1 1 d . . .
H19A H 0.0753 0.4077 0.7370 0.044 Uiso 1 1 calc R . .
C20 C -0.0619(4) 0.4607(4) 0.7958(2) 0.0421(9) Uani 1 1 d . . .
H20A H -0.0561 0.4140 0.8314 0.050 Uiso 1 1 calc R . .
C21 C -0.1485(4) 0.5328(4) 0.8016(2) 0.0401(9) Uani 1 1 d . . .
C22 C -0.1565(4) 0.5988(3) 0.7488(2) 0.0385(9) Uani 1 1 d . . .
H22A H -0.2150 0.6486 0.7521 0.046 Uiso 1 1 calc R . .
C23 C -0.0812(4) 0.5934(3) 0.6915(2) 0.0347(8) Uani 1 1 d . . .
H23A H -0.0891 0.6388 0.6556 0.042 Uiso 1 1 calc R . .
C24 C -0.2354(4) 0.5353(4) 0.8635(2) 0.0529(11) Uani 1 1 d . . .
H24A H -0.3290 0.5090 0.8461 0.063 Uiso 1 1 calc R . .
H24B H -0.2217 0.4763 0.8928 0.063 Uiso 1 1 calc R . .
C25 C -0.1054(5) 0.6972(4) 0.9535(2) 0.0517(11) Uani 1 1 d . . .
C26 C -0.0082(5) 0.6383(4) 0.9637(2) 0.0537(11) Uani 1 1 d . . .
H26A H -0.0133 0.5624 0.9367 0.064 Uiso 1 1 calc R . .
C27 C 0.0954(5) 0.6900(5) 1.0130(3) 0.0601(12) Uani 1 1 d . . .
H27A H 0.1598 0.6483 1.0189 0.072 Uiso 1 1 calc R . .
C28 C 0.1079(6) 0.8003(5) 1.0537(3) 0.0733(15) Uani 1 1 d . . .
H28A H 0.1784 0.8341 1.0878 0.088 Uiso 1 1 calc R . .
C29 C 0.0122(5) 0.8604(4) 1.0425(2) 0.0580(12) Uani 1 1 d . . .
H29A H 0.0192 0.9374 1.0686 0.070 Uiso 1 1 calc R . .
C30 C -0.0902(6) 0.8098(4) 0.9950(3) 0.0616(13) Uani 1 1 d . . .
H30A H -0.1542 0.8521 0.9896 0.074 Uiso 1 1 calc R . .
C31 C 0.4532(4) 0.4324(3) 0.3898(2) 0.0348(8) Uani 1 1 d . . .
H31A H 0.4558 0.3682 0.4144 0.042 Uiso 1 1 calc R . .
C32 C 0.5327(4) 0.4521(3) 0.3336(2) 0.0353(8) Uani 1 1 d . . .
H32A H 0.5882 0.4011 0.3209 0.042 Uiso 1 1 calc R . .
C33 C 0.5331(3) 0.5439(3) 0.29556(18) 0.0306(7) Uani 1 1 d . . .
C34 C 0.4444(3) 0.6150(3) 0.31519(18) 0.0293(7) Uani 1 1 d . . .
C35 C 0.3698(3) 0.5915(3) 0.37331(18) 0.0279(7) Uani 1 1 d . . .
C36 C 0.6218(3) 0.5650(3) 0.23744(19) 0.0323(8) Uani 1 1 d . . .
C37 C 0.6331(4) 0.4674(4) 0.1894(2) 0.0430(9) Uani 1 1 d . . .
H37A H 0.5840 0.3880 0.1943 0.052 Uiso 1 1 calc R . .
C38 C 0.7157(4) 0.4858(4) 0.1345(2) 0.0514(11) Uani 1 1 d . . .
H38A H 0.7235 0.4190 0.1023 0.062 Uiso 1 1 calc R . .
C39 C 0.7866(4) 0.6006(5) 0.1266(2) 0.0511(11) Uani 1 1 d . . .
H39A H 0.8413 0.6132 0.0883 0.061 Uiso 1 1 calc R . .
C40 C 0.7777(4) 0.6970(4) 0.1745(2) 0.0449(10) Uani 1 1 d . . .
H40A H 0.8276 0.7760 0.1693 0.054 Uiso 1 1 calc R . .
C41 C 0.6971(4) 0.6802(3) 0.2299(2) 0.0372(8) Uani 1 1 d . . .
H41A H 0.6929 0.7474 0.2630 0.045 Uiso 1 1 calc R . .
C42 C 0.4230(3) 0.7065(3) 0.27789(19) 0.0331(8) Uani 1 1 d . . .
H42A H 0.4711 0.7229 0.2377 0.040 Uiso 1 1 calc R . .
C43 C 0.3359(3) 0.7701(3) 0.29855(18) 0.0313(7) Uani 1 1 d . . .
H43A H 0.3232 0.8287 0.2719 0.038 Uiso 1 1 calc R . .
C44 C 0.2628(3) 0.7508(3) 0.35937(18) 0.0277(7) Uani 1 1 d . . .
C45 C 0.2818(3) 0.6620(3) 0.39662(17) 0.0268(7) Uani 1 1 d . . .
C46 C 0.1362(4) 0.7007(3) 0.4797(2) 0.0359(8) Uani 1 1 d . . .
H46A H 0.0917 0.6839 0.5209 0.043 Uiso 1 1 calc R . .
C47 C 0.1130(4) 0.7908(3) 0.4457(2) 0.0357(8) Uani 1 1 d . . .
H47A H 0.0540 0.8347 0.4645 0.043 Uiso 1 1 calc R . .
C48 C 0.1739(3) 0.8176(3) 0.38559(18) 0.0301(7) Uani 1 1 d . . .
C49 C 0.1454(3) 0.9138(3) 0.35018(19) 0.0298(7) Uani 1 1 d . . .
C50 C 0.0865(4) 0.8882(3) 0.2836(2) 0.0407(9) Uani 1 1 d . . .
H50A H 0.0694 0.8092 0.2583 0.049 Uiso 1 1 calc R . .
C51 C 0.0524(4) 0.9777(4) 0.2540(2) 0.0439(9) Uani 1 1 d . . .
H51A H 0.0098 0.9593 0.2088 0.053 Uiso 1 1 calc R . .
C52 C 0.0799(4) 1.0932(3) 0.2895(2) 0.0420(9) Uani 1 1 d . . .
H52A H 0.0569 1.1543 0.2688 0.050 Uiso 1 1 calc R . .
C53 C 0.1405(4) 1.1199(3) 0.3549(2) 0.0448(10) Uani 1 1 d . . .
H53A H 0.1606 1.1999 0.3792 0.054 Uiso 1 1 calc R . .
C54 C 0.1727(4) 1.0307(3) 0.3858(2) 0.0380(8) Uani 1 1 d . . .
H54A H 0.2136 1.0494 0.4314 0.046 Uiso 1 1 calc R . .
O1S O -0.4230(3) 0.7849(3) 0.92906(19) 0.0629(9) Uani 1 1 d . . .
C1S C -0.3445(6) 0.8722(6) 0.8290(4) 0.095(2) Uani 1 1 d . . .
H1SA H -0.3479 0.9370 0.8026 0.143 Uiso 1 1 calc R . .
H1SB H -0.3770 0.7942 0.7990 0.143 Uiso 1 1 calc R . .
H1SC H -0.2531 0.8826 0.8453 0.143 Uiso 1 1 calc R . .
C2S C -0.4297(6) 0.8765(5) 0.8908(3) 0.0782(17) Uani 1 1 d . . .
H2SA H -0.3986 0.9559 0.9208 0.094 Uiso 1 1 calc R . .
H2SB H -0.5222 0.8656 0.8747 0.094 Uiso 1 1 calc R . .
C3S C -0.4942(6) 0.6782(6) 1.0234(3) 0.0835(18) Uani 1 1 d . . .
H3SA H -0.5526 0.6722 1.0624 0.125 Uiso 1 1 calc R . .
H3SB H -0.4025 0.6949 1.0410 0.125 Uiso 1 1 calc R . .
H3SC H -0.5182 0.6022 0.9911 0.125 Uiso 1 1 calc R . .
C4S C -0.5084(5) 0.7797(5) 0.9855(3) 0.0659(14) Uani 1 1 d . . .
H4SA H -0.6009 0.7642 0.9678 0.079 Uiso 1 1 calc R . .
H4SB H -0.4839 0.8571 1.0176 0.079 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'
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
_geom_angle_publ_flag
C16 Pt1 C1 87.68(14) . . ?
C16 Pt1 N2 95.58(12) . . ?
C1 Pt1 N2 174.74(13) . . ?
C16 Pt1 N1 173.91(12) . . ?
C1 Pt1 N1 97.56(13) . . ?
N2 Pt1 N1 79.42(11) . . ?
C31 N1 C35 118.0(3) . . ?
C31 N1 Pt1 128.0(2) . . ?
C35 N1 Pt1 114.0(2) . . ?
C46 N2 C45 118.2(3) . . ?
C46 N2 Pt1 127.6(2) . . ?
C45 N2 Pt1 114.0(2) . . ?
C10 N3 C9 123.2(3) . . ?
C25 N4 C24 124.0(4) . . ?
C2 C1 Pt1 176.6(3) . . ?
C1 C2 C3 179.2(4) . . ?
C4 C3 C8 117.3(3) . . ?
C4 C3 C2 120.6(3) . . ?
C8 C3 C2 122.1(3) . . ?
C5 C4 C3 120.8(3) . . ?
C6 C5 C4 121.8(3) . . ?
C5 C6 C7 117.9(3) . . ?
C5 C6 C9 119.5(3) . . ?
C7 C6 C9 122.6(3) . . ?
C8 C7 C6 121.1(4) . . ?
C7 C8 C3 121.0(3) . . ?
N3 C9 C6 115.7(3) . . ?
N3 C10 C15 122.7(4) . . ?
N3 C10 C11 119.5(4) . . ?
C15 C10 C11 117.8(4) . . ?
C12 C11 C10 120.3(4) . . ?
C11 C12 C13 120.8(4) . . ?
C14 C13 C12 119.5(4) . . ?
C15 C14 C13 120.9(4) . . ?
C14 C15 C10 120.7(4) . . ?
C17 C16 Pt1 177.8(3) . . ?
C16 C17 C18 177.3(4) . . ?
C19 C18 C23 117.8(3) . . ?
C19 C18 C17 120.6(3) . . ?
C23 C18 C17 121.6(3) . . ?
C20 C19 C18 120.9(3) . . ?
C19 C20 C21 120.9(4) . . ?
C22 C21 C20 118.6(3) . . ?
C22 C21 C24 121.0(4) . . ?
C20 C21 C24 120.4(4) . . ?
C23 C22 C21 121.0(3) . . ?
C22 C23 C18 120.8(4) . . ?
N4 C24 C21 114.5(4) . . ?
N4 C25 C26 122.9(4) . . ?
N4 C25 C30 120.8(4) . . ?
C26 C25 C30 116.3(5) . . ?
C27 C26 C25 120.6(5) . . ?
C28 C27 C26 122.2(5) . . ?
C27 C28 C29 117.2(5) . . ?
C30 C29 C28 120.9(5) . . ?
C29 C30 C25 122.7(5) . . ?
N1 C31 C32 121.9(3) . . ?
C33 C32 C31 121.7(3) . . ?
C32 C33 C34 116.8(3) . . ?
C32 C33 C36 120.5(3) . . ?
C34 C33 C36 122.7(3) . . ?
C35 C34 C33 118.0(3) . . ?
C35 C34 C42 117.6(3) . . ?
C33 C34 C42 124.4(3) . . ?
N1 C35 C34 123.4(3) . . ?
N1 C35 C45 116.0(3) . . ?
C34 C35 C45 120.5(3) . . ?
C41 C36 C37 118.7(3) . . ?
C41 C36 C33 121.6(3) . . ?
C37 C36 C33 119.7(3) . . ?
C38 C37 C36 120.3(4) . . ?
C39 C38 C37 120.3(4) . . ?
C38 C39 C40 119.7(4) . . ?
C39 C40 C41 120.8(4) . . ?
C40 C41 C36 120.1(4) . . ?
C43 C42 C34 121.7(3) . . ?
C42 C43 C44 121.6(3) . . ?
C45 C44 C48 117.7(3) . . ?
C45 C44 C43 117.8(3) . . ?
C48 C44 C43 124.5(3) . . ?
N2 C45 C44 123.0(3) . . ?
N2 C45 C35 116.3(3) . . ?
C44 C45 C35 120.7(3) . . ?
N2 C46 C47 122.1(3) . . ?
C48 C47 C46 121.1(3) . . ?
C47 C48 C44 117.9(3) . . ?
C47 C48 C49 119.7(3) . . ?
C44 C48 C49 122.4(3) . . ?
C50 C49 C54 119.2(3) . . ?
C50 C49 C48 121.3(3) . . ?
C54 C49 C48 119.4(3) . . ?
C49 C50 C51 120.1(3) . . ?
C52 C51 C50 120.4(4) . . ?
C53 C52 C51 119.9(4) . . ?
C52 C53 C54 120.3(4) . . ?
C53 C54 C49 120.2(4) . . ?
C2S O1S C4S 111.7(4) . . ?
O1S C2S C1S 109.3(4) . . ?
O1S C4S C3S 107.7(4) . . ?
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
Pt1 C16 1.939(3) . ?
Pt1 C1 1.956(4) . ?
Pt1 N2 2.062(3) . ?
Pt1 N1 2.070(3) . ?
N1 C31 1.335(4) . ?
N1 C35 1.365(4) . ?
N2 C46 1.334(4) . ?
N2 C45 1.368(4) . ?
N3 C10 1.382(5) . ?
N3 C9 1.435(5) . ?
N4 C25 1.389(6) . ?
N4 C24 1.411(6) . ?
C1 C2 1.205(5) . ?
C2 C3 1.440(5) . ?
C3 C4 1.396(5) . ?
C3 C8 1.401(5) . ?
C4 C5 1.380(5) . ?
C5 C6 1.379(5) . ?
C6 C7 1.385(5) . ?
C6 C9 1.523(5) . ?
C7 C8 1.383(5) . ?
C10 C15 1.397(6) . ?
C10 C11 1.407(6) . ?
C11 C12 1.372(7) . ?
C12 C13 1.374(7) . ?
C13 C14 1.373(7) . ?
C14 C15 1.367(6) . ?
C16 C17 1.209(5) . ?
C17 C18 1.434(5) . ?
C18 C19 1.397(5) . ?
C18 C23 1.404(5) . ?
C19 C20 1.376(5) . ?
C20 C21 1.393(5) . ?
C21 C22 1.382(6) . ?
C21 C24 1.522(5) . ?
C22 C23 1.377(5) . ?
C25 C26 1.404(6) . ?
C25 C30 1.407(7) . ?
C26 C27 1.388(7) . ?
C27 C28 1.383(7) . ?
C28 C29 1.404(8) . ?
C29 C30 1.357(7) . ?
C31 C32 1.390(5) . ?
C32 C33 1.384(5) . ?
C33 C34 1.428(5) . ?
C33 C36 1.479(5) . ?
C34 C35 1.399(5) . ?
C34 C42 1.436(5) . ?
C35 C45 1.433(4) . ?
C36 C41 1.393(5) . ?
C36 C37 1.397(5) . ?
C37 C38 1.387(6) . ?
C38 C39 1.377(6) . ?
C39 C40 1.378(6) . ?
C40 C41 1.382(5) . ?
C42 C43 1.357(5) . ?
C43 C44 1.428(5) . ?
C44 C45 1.400(4) . ?
C44 C48 1.425(4) . ?
C46 C47 1.390(5) . ?
C47 C48 1.373(5) . ?
C48 C49 1.490(5) . ?
C49 C50 1.385(5) . ?
C49 C54 1.390(5) . ?
C50 C51 1.386(5) . ?
C51 C52 1.376(6) . ?
C52 C53 1.372(6) . ?
C53 C54 1.386(5) . ?
O1S C2S 1.402(6) . ?
O1S C4S 1.423(6) . ?
C1S C2S 1.511(8) . ?
C3S C4S 1.518(8) . ?
