#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/80/4318091.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_4318091
loop_
_publ_author_name
'Matthew D. Hargreaves'
'Mary F. Mahon'
'Michael K. Whittlesey'
_publ_section_title
;
 Substitution Reactions of [Ru(dppe)(CO)(H2O)3][OTf]2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3137
_journal_page_last               3145
_journal_paper_doi               10.1021/ic020029z
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C41 H36 F6 N2 O7 P2 Ru S2'
_chemical_formula_weight         1009.85
_chemical_melting_point          -452.7
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 108.1960(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2643(2)
_cell_length_b                   13.7762(2)
_cell_length_c                   22.1901(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     4142.48(11)
_computing_data_reduction
'Denzo and Scalepack (otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       KappaCCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            56381
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Pale_straw
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         9467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0332
_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)+(0.0690P)²+1.0926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                8083
_reflns_number_total             9467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020029z_4.cif
_cod_data_source_block           k00mkw7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '-999.0' was changed to '-725.85' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '-725.85' was changed to '-452.7' -
it was converted from degrees Celsius(C) to
Kelvins(K).

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' 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:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        4142.47(11)
_cod_database_code               4318091
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, 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 0.174217(11) 0.512863(12) 0.171309(7) 0.01689(7) Uani 1 1 d . . .
P1 P 0.09664(4) 0.53583(4) 0.24882(3) 0.01968(12) Uani 1 1 d . . .
P2 P 0.23259(4) 0.66676(4) 0.19655(3) 0.01857(12) Uani 1 1 d . . .
N1 N 0.24496(13) 0.48987(13) 0.10173(9) 0.0197(4) Uani 1 1 d . . .
N2 N 0.31966(12) 0.46440(13) 0.22605(8) 0.0194(4) Uani 1 1 d . . .
S1 S 0.07442(4) 0.29956(4) 0.10891(3) 0.02484(13) Uani 1 1 d . . .
S2 S 0.63779(4) 0.25898(5) 0.04857(3) 0.03048(14) Uani 1 1 d . . .
O1 O -0.01449(11) 0.59392(14) 0.08271(8) 0.0325(4) Uani 1 1 d . . .
O2 O 0.14043(12) 0.35590(12) 0.16112(8) 0.0266(3) Uani 1 1 d . . .
O3 O 0.01253(12) 0.23372(13) 0.12948(9) 0.0336(4) Uani 1 1 d . . .
O4 O 0.02918(13) 0.35560(14) 0.05314(8) 0.0367(4) Uani 1 1 d . . .
O5 O 0.73513(14) 0.21889(15) 0.07648(9) 0.0417(4) Uani 1 1 d . . .
O6 O 0.59653(14) 0.30304(16) 0.09326(9) 0.0460(5) Uani 1 1 d . . .
O7 O 0.62404(15) 0.31302(16) -0.00863(9) 0.0459(5) Uani 1 1 d . . .
F1 F 0.46884(17) 0.1738(2) -0.00639(14) 0.1041(10) Uani 1 1 d . . .
F2 F 0.5928(2) 0.09914(18) -0.01859(11) 0.0925(8) Uani 1 1 d . . .
F3 F 0.5676(2) 0.09312(18) 0.07151(12) 0.0965(9) Uani 1 1 d . . .
F4 F 0.22855(13) 0.26681(12) 0.07042(9) 0.0518(5) Uani 1 1 d . . .
F5 F 0.21065(14) 0.16475(14) 0.13913(9) 0.0568(5) Uani 1 1 d . . .
F6 F 0.11496(14) 0.15786(13) 0.04282(9) 0.0563(5) Uani 1 1 d . . .
C1 C 0.13846(16) 0.46070(17) 0.31993(11) 0.0248(5) Uani 1 1 d . . .
C2 C 0.13291(19) 0.36007(19) 0.31073(12) 0.0335(5) Uani 1 1 d . . .
H2 H 0.1067 0.3342 0.2692 0.040 Uiso 1 1 calc R . .
C3 C 0.1654(2) 0.2987(2) 0.36204(14) 0.0464(7) Uani 1 1 d . . .
H3 H 0.1614 0.2304 0.3557 0.056 Uiso 1 1 calc R . .
C4 C 0.2042(2) 0.3360(2) 0.42305(14) 0.0510(8) Uani 1 1 d . . .
H4 H 0.2265 0.2934 0.4583 0.061 Uiso 1 1 calc R . .
C5 C 0.2099(2) 0.4349(3) 0.43194(13) 0.0492(7) Uani 1 1 d . . .
H5 H 0.2370 0.4605 0.4735 0.059 Uiso 1 1 calc R . .
C6 C 0.1764(2) 0.4982(2) 0.38045(12) 0.0346(6) Uani 1 1 d . . .
H6 H 0.1796 0.5665 0.3870 0.042 Uiso 1 1 calc R . .
C7 C -0.03688(16) 0.51771(16) 0.22419(11) 0.0227(4) Uani 1 1 d . . .
C8 C -0.09710(17) 0.57441(18) 0.24881(12) 0.0304(5) Uani 1 1 d . . .
H8 H -0.0693 0.6243 0.2786 0.037 Uiso 1 1 calc R . .
C9 C -0.19854(18) 0.5574(2) 0.22945(14) 0.0387(6) Uani 1 1 d . . .
H9 H -0.2399 0.5962 0.2459 0.046 Uiso 1 1 calc R . .
C10 C -0.23937(19) 0.4848(2) 0.18673(13) 0.0375(6) Uani 1 1 d . . .
H10 H -0.3087 0.4743 0.1736 0.045 Uiso 1 1 calc R . .
C11 C -0.17981(18) 0.4270(2) 0.16285(12) 0.0337(6) Uani 1 1 d . . .
H11 H -0.2077 0.3762 0.1338 0.040 Uiso 1 1 calc R . .
C12 C -0.07940(17) 0.44396(18) 0.18167(11) 0.0284(5) Uani 1 1 d . . .
H12 H -0.0385 0.4044 0.1652 0.034 Uiso 1 1 calc R . .
C13 C 0.11293(16) 0.66419(16) 0.27253(11) 0.0243(5) Uani 1 1 d . . .
H13A H 0.0619 0.7043 0.2423 0.029 Uiso 1 1 calc R . .
H13B H 0.1063 0.6724 0.3153 0.029 Uiso 1 1 calc R . .
C14 C 0.21565(16) 0.69610(17) 0.27277(11) 0.0238(4) Uani 1 1 d . . .
H14A H 0.2665 0.6626 0.3073 0.029 Uiso 1 1 calc R . .
H14B H 0.2233 0.7669 0.2804 0.029 Uiso 1 1 calc R . .
C15 C 0.17336(15) 0.76179(16) 0.14026(10) 0.0224(4) Uani 1 1 d . . .
C16 C 0.17176(16) 0.75113(17) 0.07727(11) 0.0267(5) Uani 1 1 d . . .
H16 H 0.1958 0.6931 0.0642 0.032 Uiso 1 1 calc R . .
C17 C 0.13539(18) 0.82472(19) 0.03391(12) 0.0324(5) Uani 1 1 d . . .
H17 H 0.1355 0.8176 -0.0087 0.039 Uiso 1 1 calc R . .
C18 C 0.09897(18) 0.90850(19) 0.05242(13) 0.0362(6) Uani 1 1 d . . .
H18 H 0.0761 0.9599 0.0229 0.043 Uiso 1 1 calc R . .
C19 C 0.09562(18) 0.91780(19) 0.11384(13) 0.0359(6) Uani 1 1 d . . .
H19 H 0.0674 0.9742 0.1258 0.043 Uiso 1 1 calc R . .
C20 C 0.13358(16) 0.84474(17) 0.15819(11) 0.0268(5) Uani 1 1 d . . .
H20 H 0.1322 0.8517 0.2005 0.032 Uiso 1 1 calc R . .
C21 C 0.36526(15) 0.68434(16) 0.20953(11) 0.0222(4) Uani 1 1 d . . .
C22 C 0.43128(16) 0.69567(17) 0.27059(12) 0.0269(5) Uani 1 1 d . . .
H22 H 0.4076 0.6958 0.3061 0.032 Uiso 1 1 calc R . .
C23 C 0.53196(17) 0.70673(18) 0.27958(13) 0.0339(6) Uani 1 1 d . . .
H23 H 0.5766 0.7141 0.3212 0.041 Uiso 1 1 calc R . .
C24 C 0.56670(17) 0.70706(18) 0.22829(14) 0.0363(6) Uani 1 1 d . . .
H24 H 0.6353 0.7145 0.2347 0.044 Uiso 1 1 calc R . .
C25 C 0.50174(18) 0.69655(18) 0.16718(13) 0.0342(6) Uani 1 1 d . . .
H25 H 0.5259 0.6971 0.1318 0.041 Uiso 1 1 calc R . .
C26 C 0.40100(16) 0.68519(17) 0.15783(12) 0.0264(5) Uani 1 1 d . . .
H26 H 0.3566 0.6780 0.1161 0.032 Uiso 1 1 calc R . .
C27 C 0.05664(16) 0.56200(16) 0.11592(10) 0.0230(4) Uani 1 1 d . . .
C28 C 0.19890(17) 0.49552(16) 0.03849(11) 0.0235(5) Uani 1 1 d . . .
H28 H 0.1322 0.5165 0.0237 0.028 Uiso 1 1 calc R . .
C29 C 0.24570(17) 0.47188(18) -0.00482(11) 0.0265(5) Uani 1 1 d . . .
H29 H 0.2110 0.4761 -0.0489 0.032 Uiso 1 1 calc R . .
C30 C 0.34360(17) 0.44170(18) 0.01525(11) 0.0273(5) Uani 1 1 d . . .
C31 C 0.3951(2) 0.4166(2) -0.03250(13) 0.0433(7) Uani 1 1 d . . .
H31A H 0.3497 0.4262 -0.0755 0.065 Uiso 1 1 calc R . .
H31B H 0.4163 0.3486 -0.0271 0.065 Uiso 1 1 calc R . .
H31C H 0.4528 0.4586 -0.0260 0.065 Uiso 1 1 calc R . .
C32 C 0.39038(16) 0.43449(17) 0.08011(11) 0.0257(5) Uani 1 1 d . . .
H32 H 0.4566 0.4123 0.0956 0.031 Uiso 1 1 calc R . .
C33 C 0.34011(15) 0.45986(15) 0.12260(10) 0.0203(4) Uani 1 1 d . . .
C34 C 0.38397(15) 0.45559(15) 0.19215(10) 0.0204(4) Uani 1 1 d . . .
C35 C 0.48499(16) 0.44662(16) 0.22216(11) 0.0243(5) Uani 1 1 d . . .
H35 H 0.5283 0.4404 0.1974 0.029 Uiso 1 1 calc R . .
C36 C 0.52312(15) 0.44664(16) 0.28795(11) 0.0244(5) Uani 1 1 d . . .
C37 C 0.63248(16) 0.4450(2) 0.32112(13) 0.0338(6) Uani 1 1 d . . .
H37A H 0.6450 0.4464 0.3671 0.051 Uiso 1 1 calc R . .
H37B H 0.6630 0.5019 0.3083 0.051 Uiso 1 1 calc R . .
H37C H 0.6608 0.3857 0.3096 0.051 Uiso 1 1 calc R . .
C38 C 0.45582(16) 0.45021(17) 0.32167(11) 0.0257(5) Uani 1 1 d . . .
H38 H 0.4781 0.4466 0.3667 0.031 Uiso 1 1 calc R . .
C39 C 0.35591(16) 0.45915(17) 0.28921(10) 0.0237(4) Uani 1 1 d . . .
H39 H 0.3111 0.4617 0.3131 0.028 Uiso 1 1 calc R . .
C40 C 0.5630(3) 0.1521(3) 0.02228(16) 0.0596(9) Uani 1 1 d . . .
C41 C 0.16180(19) 0.21819(19) 0.08888(13) 0.0356(6) Uani 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'
Ru Ru -1.2594 0.8363 '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'
F F 0.0171 0.0103 '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'
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'
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
C27 Ru1 N1 96.25(8) . . ?
C27 Ru1 N2 171.96(8) . . ?
N1 Ru1 N2 76.73(7) . . ?
C27 Ru1 O2 99.48(8) . . ?
N1 Ru1 O2 85.26(6) . . ?
N2 Ru1 O2 84.00(6) . . ?
C27 Ru1 P2 90.50(7) . . ?
N1 Ru1 P2 95.60(5) . . ?
N2 Ru1 P2 86.35(5) . . ?
O2 Ru1 P2 169.85(5) . . ?
C27 Ru1 P1 84.33(7) . . ?
N1 Ru1 P1 179.11(5) . . ?
N2 Ru1 P1 102.74(5) . . ?
O2 Ru1 P1 93.98(4) . . ?
P2 Ru1 P1 85.066(19) . . ?
C1 P1 C7 102.12(10) . . ?
C1 P1 C13 108.67(11) . . ?
C7 P1 C13 104.11(10) . . ?
C1 P1 Ru1 117.21(7) . . ?
C7 P1 Ru1 116.73(8) . . ?
C13 P1 Ru1 107.10(7) . . ?
C15 P2 C14 107.95(10) . . ?
C15 P2 C21 104.28(10) . . ?
C14 P2 C21 104.65(10) . . ?
C15 P2 Ru1 116.30(7) . . ?
C14 P2 Ru1 106.81(7) . . ?
C21 P2 Ru1 116.07(7) . . ?
C28 N1 C33 118.84(18) . . ?
C28 N1 Ru1 124.09(14) . . ?
C33 N1 Ru1 116.83(14) . . ?
C39 N2 C34 117.91(18) . . ?
C39 N2 Ru1 126.64(14) . . ?
C34 N2 Ru1 114.34(14) . . ?
O4 S1 O3 117.38(11) . . ?
O4 S1 O2 113.76(10) . . ?
O3 S1 O2 112.96(10) . . ?
O4 S1 C41 106.14(12) . . ?
O3 S1 C41 102.89(11) . . ?
O2 S1 C41 101.42(11) . . ?
O7 S2 O6 114.85(13) . . ?
O7 S2 O5 115.29(12) . . ?
O6 S2 O5 114.37(12) . . ?
O7 S2 C40 103.55(14) . . ?
O6 S2 C40 103.85(16) . . ?
O5 S2 C40 102.66(15) . . ?
S1 O2 Ru1 131.60(10) . . ?
C6 C1 C2 120.0(2) . . ?
C6 C1 P1 123.46(19) . . ?
C2 C1 P1 116.57(18) . . ?
C3 C2 C1 119.9(2) . . ?
C2 C3 C4 120.4(3) . . ?
C5 C4 C3 119.6(3) . . ?
C4 C5 C6 120.7(3) . . ?
C1 C6 C5 119.4(3) . . ?
C12 C7 C8 119.0(2) . . ?
C12 C7 P1 119.73(17) . . ?
C8 C7 P1 121.27(18) . . ?
C7 C8 C9 119.5(2) . . ?
C10 C9 C8 120.7(2) . . ?
C9 C10 C11 120.2(2) . . ?
C12 C11 C10 119.3(2) . . ?
C11 C12 C7 121.4(2) . . ?
C14 C13 P1 108.24(15) . . ?
C13 C14 P2 109.69(15) . . ?
C20 C15 C16 119.5(2) . . ?
C20 C15 P2 122.54(17) . . ?
C16 C15 P2 117.93(17) . . ?
C17 C16 C15 120.3(2) . . ?
C18 C17 C16 120.0(2) . . ?
C17 C18 C19 120.2(2) . . ?
C18 C19 C20 120.2(2) . . ?
C15 C20 C19 119.7(2) . . ?
C26 C21 C22 119.3(2) . . ?
C26 C21 P2 119.68(17) . . ?
C22 C21 P2 121.06(17) . . ?
C23 C22 C21 120.2(2) . . ?
C24 C23 C22 120.2(2) . . ?
C23 C24 C25 120.3(2) . . ?
C24 C25 C26 119.9(2) . . ?
C25 C26 C21 120.2(2) . . ?
O1 C27 Ru1 178.5(2) . . ?
N1 C28 C29 121.9(2) . . ?
C28 C29 C30 120.5(2) . . ?
C32 C30 C29 117.6(2) . . ?
C32 C30 C31 122.1(2) . . ?
C29 C30 C31 120.3(2) . . ?
C30 C32 C33 120.0(2) . . ?
N1 C33 C32 121.1(2) . . ?
N1 C33 C34 114.99(18) . . ?
C32 C33 C34 123.90(19) . . ?
N2 C34 C35 121.3(2) . . ?
N2 C34 C33 115.85(18) . . ?
C35 C34 C33 122.82(19) . . ?
C36 C35 C34 120.7(2) . . ?
C35 C36 C38 117.12(19) . . ?
C35 C36 C37 121.4(2) . . ?
C38 C36 C37 121.5(2) . . ?
C39 C38 C36 119.6(2) . . ?
N2 C39 C38 123.2(2) . . ?
F1 C40 F2 106.7(3) . . ?
F1 C40 F3 108.1(3) . . ?
F2 C40 F3 106.1(3) . . ?
F1 C40 S2 112.2(3) . . ?
F2 C40 S2 112.6(3) . . ?
F3 C40 S2 110.8(2) . . ?
F6 C41 F4 108.4(2) . . ?
F6 C41 F5 107.7(2) . . ?
F4 C41 F5 107.3(2) . . ?
F6 C41 S1 110.71(18) . . ?
F4 C41 S1 111.94(18) . . ?
F5 C41 S1 110.60(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 C27 1.869(2) . ?
Ru1 N1 2.1156(18) . ?
Ru1 N2 2.1567(17) . ?
Ru1 O2 2.2116(16) . ?
Ru1 P2 2.2826(6) . ?
Ru1 P1 2.3392(5) . ?
P1 C1 1.825(2) . ?
P1 C7 1.827(2) . ?
P1 C13 1.839(2) . ?
P2 C15 1.824(2) . ?
P2 C14 1.827(2) . ?
P2 C21 1.839(2) . ?
N1 C28 1.353(3) . ?
N1 C33 1.355(3) . ?
N2 C39 1.336(3) . ?
N2 C34 1.361(3) . ?
S1 O4 1.4300(19) . ?
S1 O3 1.4360(17) . ?
S1 O2 1.4663(17) . ?
S1 C41 1.831(3) . ?
S2 O7 1.4312(19) . ?
S2 O6 1.436(2) . ?
S2 O5 1.4419(19) . ?
S2 C40 1.805(3) . ?
O1 C27 1.140(3) . ?
F1 C40 1.328(4) . ?
F2 C40 1.333(5) . ?
F3 C40 1.346(4) . ?
F4 C41 1.329(3) . ?
F5 C41 1.336(3) . ?
F6 C41 1.325(3) . ?
C1 C6 1.382(3) . ?
C1 C2 1.400(4) . ?
C2 C3 1.378(4) . ?
C3 C4 1.391(4) . ?
C4 C5 1.376(5) . ?
C5 C6 1.398(4) . ?
C7 C12 1.390(3) . ?
C7 C8 1.393(3) . ?
C8 C9 1.395(3) . ?
C9 C10 1.376(4) . ?
C10 C11 1.385(4) . ?
C11 C12 1.381(3) . ?
C13 C14 1.528(3) . ?
C15 C20 1.388(3) . ?
C15 C16 1.399(3) . ?
C16 C17 1.382(3) . ?
C17 C18 1.380(4) . ?
C18 C19 1.385(4) . ?
C19 C20 1.393(4) . ?
C21 C26 1.393(3) . ?
C21 C22 1.396(3) . ?
C22 C23 1.395(3) . ?
C23 C24 1.376(4) . ?
C24 C25 1.391(4) . ?
C25 C26 1.395(3) . ?
C28 C29 1.370(3) . ?
C29 C30 1.390(3) . ?
C30 C32 1.388(3) . ?
C30 C31 1.506(3) . ?
C32 C33 1.395(3) . ?
C33 C34 1.474(3) . ?
C34 C35 1.391(3) . ?
C35 C36 1.390(3) . ?
C36 C38 1.390(3) . ?
C36 C37 1.503(3) . ?
C38 C39 1.387(3) . ?
