#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:52:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178727 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/38/4083899.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_4083899
loop_
_publ_author_name
'Marqués-González, Santiago'
'Parthey, Matthias'
'Yufit, Dmitry S.'
'Howard, Judith A. K.'
'Kaupp, Martin'
'Low, Paul J.'
_publ_section_title
;
 Combined Spectroscopic and Quantum Chemical Study of [trans-Ru(C≡
 CC6H4R1-4)2(dppe)2]n+and [trans-Ru(C≡CC6H4R1-4)(C≡
 CC6H4R2-4)(dppe)2]n+(n= 0, 1) Complexes: Interpretations beyond the
 Lowest Energy Conformer Paradigm
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4947
_journal_paper_doi               10.1021/om500265s
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C68 H60 N2 P4 Ru'
_chemical_formula_sum            'C68 H60 N2 P4 Ru'
_chemical_formula_weight         1130.13
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-09-07
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled 2012.08.15 svn.r2450, GUI svn.r4314)
;
_cell_angle_alpha                117.1640(10)
_cell_angle_beta                 95.6320(10)
_cell_angle_gamma                103.7080(10)
_cell_formula_units_Z            1
_cell_length_a                   9.3537(3)
_cell_length_b                   12.9960(4)
_cell_length_c                   13.4808(4)
_cell_measurement_reflns_used    6286
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.68
_cell_measurement_theta_min      2.31
_cell_volume                     1375.51(8)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17825
_diffrn_reflns_theta_full        29.50
_diffrn_reflns_theta_max         29.50
_diffrn_reflns_theta_min         1.75
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2006/1 (Bruker,2006) was used for absorption correction.
R(int) was 0.0413 before and 0.0305 after correction.
The Ratio of minimum to maximum transmission is 0.4807.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0390
_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)+(0.0400P)²+1.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                6328
_reflns_number_total             7635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500265s_si_002.cif
_cod_data_source_block           3i_12srv178
_cod_original_cell_volume        1375.51(7)
_cod_database_code               4083899
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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
Ru1 Ru 1.0000 0.5000 0.5000 0.01435(7) Uani 1 2 d S
P1 P 0.89574(6) 0.64052(5) 0.62633(4) 0.01507(11) Uani 1 1 d .
P2 P 0.78535(6) 0.35698(5) 0.49268(4) 0.01463(11) Uani 1 1 d .
N1 N 1.7400(3) 0.5863(3) 1.0321(3) 0.0427(6) Uani 1 1 d .
C1 C 1.1508(2) 0.51770(18) 0.63467(18) 0.0187(4) Uani 1 1 d .
C2 C 1.2474(3) 0.5286(2) 0.70719(19) 0.0222(4) Uani 1 1 d .
C3 C 1.3704(3) 0.5423(2) 0.79070(19) 0.0232(4) Uani 1 1 d .
C4 C 1.4221(3) 0.6447(2) 0.9007(2) 0.0355(6) Uani 1 1 d .
C5 C 1.5435(4) 0.6596(2) 0.9793(2) 0.0400(7) Uani 1 1 d .
C6 C 1.6158(3) 0.5722(3) 0.9526(2) 0.0324(6) Uani 1 1 d .
C7 C 1.5677(3) 0.4710(3) 0.8434(2) 0.0318(5) Uani 1 1 d .
C8 C 1.4462(3) 0.4557(2) 0.7640(2) 0.0270(5) Uani 1 1 d .
C9 C 0.7097(2) 0.5543(2) 0.63141(18) 0.0189(4) Uani 1 1 d .
C10 C 0.6399(2) 0.43400(19) 0.51945(18) 0.0181(4) Uani 1 1 d .
C11 C 0.8470(2) 0.75269(18) 0.59377(17) 0.0173(4) Uani 1 1 d .
C12 C 0.8959(2) 0.77117(19) 0.50744(19) 0.0204(4) Uani 1 1 d .
C13 C 0.8644(3) 0.8595(2) 0.4859(2) 0.0245(5) Uani 1 1 d .
C14 C 0.7822(3) 0.9296(2) 0.5498(2) 0.0260(5) Uani 1 1 d .
C15 C 0.7301(3) 0.9105(2) 0.6352(2) 0.0246(5) Uani 1 1 d .
C16 C 0.7628(2) 0.8233(2) 0.65720(19) 0.0209(4) Uani 1 1 d .
C21 C 0.9885(2) 0.73640(19) 0.77996(17) 0.0193(4) Uani 1 1 d .
C22 C 1.0601(3) 0.8611(2) 0.82963(19) 0.0225(4) Uani 1 1 d .
C23 C 1.1304(3) 0.9318(2) 0.9465(2) 0.0271(5) Uani 1 1 d .
C24 C 1.1291(3) 0.8785(2) 1.0144(2) 0.0313(5) Uani 1 1 d .
C25 C 1.0600(4) 0.7543(3) 0.9656(2) 0.0391(7) Uani 1 1 d .
C26 C 0.9913(3) 0.6834(2) 0.8489(2) 0.0314(5) Uani 1 1 d .
C31 C 0.7709(2) 0.30383(19) 0.59822(18) 0.0177(4) Uani 1 1 d .
C32 C 0.8891(3) 0.3463(2) 0.69249(19) 0.0207(4) Uani 1 1 d .
C33 C 0.8730(3) 0.3061(2) 0.7718(2) 0.0248(5) Uani 1 1 d .
C34 C 0.7379(3) 0.2227(2) 0.7577(2) 0.0250(5) Uani 1 1 d .
C35 C 0.6187(3) 0.1800(2) 0.6642(2) 0.0252(5) Uani 1 1 d .
C36 C 0.6348(3) 0.2203(2) 0.58565(19) 0.0214(4) Uani 1 1 d .
C41 C 0.6920(2) 0.21152(19) 0.35939(18) 0.0180(4) Uani 1 1 d .
C42 C 0.7184(3) 0.1049(2) 0.34575(19) 0.0212(4) Uani 1 1 d .
C43 C 0.6478(3) -0.0059(2) 0.2456(2) 0.0267(5) Uani 1 1 d .
C44 C 0.5495(3) -0.0113(2) 0.1578(2) 0.0279(5) Uani 1 1 d .
C45 C 0.5243(3) 0.0937(2) 0.1698(2) 0.0256(5) Uani 1 1 d .
C46 C 0.5947(3) 0.2045(2) 0.26938(19) 0.0213(4) Uani 1 1 d .
H1A H 1.744(5) 0.507(4) 1.017(3) 0.072(13) Uiso 1 1 d .
H1B H 1.730(4) 0.644(4) 1.101(4) 0.068(13) Uiso 1 1 d .
H4 H 1.375(4) 0.706(3) 0.924(3) 0.045(9) Uiso 1 1 d .
H5 H 1.572(4) 0.725(3) 1.052(3) 0.051(10) Uiso 1 1 d .
H7 H 1.624(4) 0.411(3) 0.823(3) 0.045(9) Uiso 1 1 d .
H8 H 1.408(3) 0.381(3) 0.684(3) 0.040(8) Uiso 1 1 d .
H9A H 0.725(3) 0.539(3) 0.690(3) 0.035(8) Uiso 1 1 d .
H9B H 0.648(3) 0.603(3) 0.646(2) 0.028(7) Uiso 1 1 d .
H10A H 0.550(3) 0.384(2) 0.524(2) 0.024(7) Uiso 1 1 d .
H10B H 0.624(3) 0.450(2) 0.455(2) 0.020(6) Uiso 1 1 d .
H12 H 0.947(3) 0.718(2) 0.460(2) 0.013(6) Uiso 1 1 d .
H13 H 0.895(3) 0.868(3) 0.427(3) 0.034(8) Uiso 1 1 d .
H14 H 0.760(3) 0.990(3) 0.536(2) 0.034(8) Uiso 1 1 d .
H15 H 0.677(3) 0.960(2) 0.681(2) 0.025(7) Uiso 1 1 d .
H16 H 0.732(3) 0.810(2) 0.714(2) 0.025(7) Uiso 1 1 d .
H22 H 1.062(3) 0.902(2) 0.789(2) 0.025(7) Uiso 1 1 d .
H23 H 1.181(4) 1.022(3) 0.976(3) 0.049(9) Uiso 1 1 d .
H24 H 1.174(3) 0.926(3) 1.094(3) 0.033(8) Uiso 1 1 d .
H25 H 1.053(4) 0.715(3) 1.006(3) 0.056(10) Uiso 1 1 d .
H26 H 0.946(4) 0.595(3) 0.814(3) 0.044(9) Uiso 1 1 d .
H32 H 0.984(3) 0.400(2) 0.702(2) 0.022(7) Uiso 1 1 d .
H33 H 0.954(3) 0.335(2) 0.834(2) 0.027(7) Uiso 1 1 d .
H34 H 0.724(3) 0.192(3) 0.809(3) 0.036(8) Uiso 1 1 d .
H35 H 0.529(4) 0.125(3) 0.655(3) 0.040(8) Uiso 1 1 d .
H36 H 0.555(3) 0.191(2) 0.519(2) 0.024(7) Uiso 1 1 d .
H42 H 0.782(3) 0.106(2) 0.403(2) 0.018(6) Uiso 1 1 d .
H43 H 0.672(3) -0.075(3) 0.239(2) 0.030(7) Uiso 1 1 d .
H44 H 0.505(3) -0.083(3) 0.093(3) 0.038(8) Uiso 1 1 d .
H45 H 0.458(3) 0.090(2) 0.112(2) 0.027(7) Uiso 1 1 d .
H46 H 0.578(3) 0.271(2) 0.273(2) 0.020(6) Uiso 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'
N N 0.0061 0.0033 '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'
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
P1 Ru1 P1 180.0 2_766 .
P1 Ru1 P2 97.168(18) 2_766 .
P1 Ru1 P2 82.832(18) . .
P1 Ru1 P2 82.832(18) 2_766 2_766
P1 Ru1 P2 97.167(18) . 2_766
P2 Ru1 P2 180.00(2) . 2_766
C1 Ru1 P1 87.94(6) . 2_766
C1 Ru1 P1 87.94(6) 2_766 .
C1 Ru1 P1 92.06(6) . .
C1 Ru1 P1 92.06(6) 2_766 2_766
C1 Ru1 P2 80.72(6) . 2_766
C1 Ru1 P2 80.72(6) 2_766 .
C1 Ru1 P2 99.28(6) . .
C1 Ru1 P2 99.28(6) 2_766 2_766
C1 Ru1 C1 180.00(11) 2_766 .
C9 P1 Ru1 108.32(7) . .
C11 P1 Ru1 120.00(7) . .
C11 P1 C9 102.36(10) . .
C21 P1 Ru1 121.08(7) . .
C21 P1 C9 101.00(10) . .
C21 P1 C11 101.12(10) . .
C10 P2 Ru1 105.02(7) . .
C10 P2 C31 98.91(10) . .
C31 P2 Ru1 124.88(7) . .
C41 P2 Ru1 120.45(7) . .
C41 P2 C10 104.24(10) . .
C41 P2 C31 99.79(9) . .
C6 N1 H1A 110(2) . .
C6 N1 H1B 103(2) . .
H1A N1 H1B 123(3) . .
C2 C1 Ru1 174.24(19) . .
C1 C2 C3 176.6(2) . .
C4 C3 C2 121.5(2) . .
C4 C3 C8 117.0(2) . .
C8 C3 C2 121.5(2) . .
C3 C4 H4 121(2) . .
C5 C4 C3 121.3(3) . .
C5 C4 H4 118(2) . .
C4 C5 H5 120(2) . .
C6 C5 C4 121.1(3) . .
C6 C5 H5 119(2) . .
C5 C6 N1 121.7(3) . .
C5 C6 C7 118.4(2) . .
C7 C6 N1 119.9(3) . .
C6 C7 C8 120.8(2) . .
C6 C7 H7 118.3(19) . .
C8 C7 H7 120.9(19) . .
C3 C8 H8 117.3(18) . .
C7 C8 C3 121.4(2) . .
C7 C8 H8 121.4(18) . .
P1 C9 H9A 108.2(19) . .
P1 C9 H9B 108.2(17) . .
C10 C9 P1 110.48(14) . .
C10 C9 H9A 109.6(19) . .
C10 C9 H9B 111.9(17) . .
H9A C9 H9B 108(2) . .
P2 C10 H10A 110.9(16) . .
P2 C10 H10B 104.4(15) . .
C9 C10 P2 106.60(14) . .
C9 C10 H10A 111.6(16) . .
C9 C10 H10B 109.9(15) . .
H10A C10 H10B 113(2) . .
C12 C11 P1 120.85(16) . .
C12 C11 C16 118.46(19) . .
C16 C11 P1 120.68(16) . .
C11 C12 C13 120.9(2) . .
C11 C12 H12 118.4(14) . .
C13 C12 H12 120.6(14) . .
C12 C13 H13 119.2(19) . .
C14 C13 C12 120.2(2) . .
C14 C13 H13 120.5(19) . .
C13 C14 C15 119.5(2) . .
C13 C14 H14 121.2(18) . .
C15 C14 H14 119.2(18) . .
C14 C15 H15 119.9(16) . .
C16 C15 C14 120.2(2) . .
C16 C15 H15 119.8(16) . .
C11 C16 H16 117.0(17) . .
C15 C16 C11 120.8(2) . .
C15 C16 H16 122.2(17) . .
C22 C21 P1 121.95(17) . .
C26 C21 P1 119.65(17) . .
C26 C21 C22 118.4(2) . .
C21 C22 C23 120.8(2) . .
C21 C22 H22 122.8(17) . .
C23 C22 H22 116.4(17) . .
C22 C23 H23 115.8(19) . .
C24 C23 C22 120.2(2) . .
C24 C23 H23 124.1(19) . .
C23 C24 C25 119.5(2) . .
C23 C24 H24 120.7(18) . .
C25 C24 H24 119.8(18) . .
C24 C25 C26 120.4(3) . .
C24 C25 H25 123(2) . .
C26 C25 H25 116(2) . .
C21 C26 C25 120.7(2) . .
C21 C26 H26 118.9(19) . .
C25 C26 H26 120.4(19) . .
C32 C31 P2 122.50(16) . .
C32 C31 C36 118.22(19) . .
C36 C31 P2 119.26(16) . .
C31 C32 C33 120.9(2) . .
C31 C32 H32 120.3(16) . .
C33 C32 H32 118.8(16) . .
C32 C33 H33 119.5(17) . .
C34 C33 C32 120.2(2) . .
C34 C33 H33 120.3(17) . .
C33 C34 C35 119.5(2) . .
C33 C34 H34 122.3(19) . .
C35 C34 H34 118.1(19) . .
C34 C35 H35 119(2) . .
C36 C35 C34 120.2(2) . .
C36 C35 H35 120(2) . .
C31 C36 H36 117.1(16) . .
C35 C36 C31 121.0(2) . .
C35 C36 H36 121.9(16) . .
C42 C41 P2 120.20(16) . .
C46 C41 P2 121.35(16) . .
C46 C41 C42 118.45(19) . .
C41 C42 H42 120.8(16) . .
C43 C42 C41 120.8(2) . .
C43 C42 H42 118.4(16) . .
C42 C43 H43 117.5(17) . .
C44 C43 C42 119.9(2) . .
C44 C43 H43 122.6(17) . .
C43 C44 H44 120(2) . .
C45 C44 C43 119.8(2) . .
C45 C44 H44 121(2) . .
C44 C45 C46 120.6(2) . .
C44 C45 H45 119.9(17) . .
C46 C45 H45 119.5(17) . .
C41 C46 H46 121.4(16) . .
C45 C46 C41 120.5(2) . .
C45 C46 H46 118.0(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 P1 2.3488(5) .
Ru1 P1 2.3487(5) 2_766
Ru1 P2 2.3496(5) 2_766
Ru1 P2 2.3496(5) .
Ru1 C1 2.074(2) .
Ru1 C1 2.074(2) 2_766
P1 C9 1.859(2) .
P1 C11 1.840(2) .
P1 C21 1.837(2) .
P2 C10 1.842(2) .
P2 C31 1.847(2) .
P2 C41 1.837(2) .
N1 C6 1.417(3) .
N1 H1A 0.97(4) .
N1 H1B 0.92(4) .
C1 C2 1.197(3) .
C2 C3 1.445(3) .
C3 C4 1.398(3) .
C3 C8 1.400(3) .
C4 C5 1.387(4) .
C4 H4 0.94(3) .
C5 C6 1.384(4) .
C5 H5 0.92(3) .
C6 C7 1.386(4) .
C7 C8 1.391(3) .
C7 H7 0.99(3) .
C8 H8 1.02(3) .
C9 C10 1.522(3) .
C9 H9A 0.90(3) .
C9 H9B 0.93(3) .
C10 H10A 0.96(3) .
C10 H10B 0.98(3) .
C11 C12 1.389(3) .
C11 C16 1.397(3) .
C12 C13 1.391(3) .
C12 H12 0.96(2) .
C13 C14 1.382(3) .
C13 H13 0.92(3) .
C14 C15 1.392(3) .
C14 H14 0.95(3) .
C15 C16 1.386(3) .
C15 H15 0.95(3) .
C16 H16 0.92(3) .
C21 C22 1.389(3) .
C21 C26 1.388(3) .
C22 C23 1.396(3) .
C22 H22 0.92(3) .
C23 C24 1.376(4) .
C23 H23 1.02(3) .
C24 C25 1.381(4) .
C24 H24 0.94(3) .
C25 C26 1.391(3) .
C25 H25 0.90(4) .
C26 H26 0.98(3) .
C31 C32 1.392(3) .
C31 C36 1.401(3) .
C32 C33 1.394(3) .
C32 H32 0.95(3) .
C33 C34 1.386(3) .
C33 H33 0.94(3) .
C34 C35 1.389(3) .
C34 H34 0.95(3) .
C35 C36 1.385(3) .
C35 H35 0.92(3) .
C36 H36 0.96(3) .
C41 C42 1.397(3) .
C41 C46 1.397(3) .
C42 C43 1.390(3) .
C42 H42 0.92(3) .
C43 C44 1.390(4) .
C43 H43 0.95(3) .
C44 C45 1.379(4) .
C44 H44 0.90(3) .
C45 C46 1.386(3) .
C45 H45 0.92(3) .
C46 H46 0.89(3) .
