#------------------------------------------------------------------------------
#$Date: 2020-02-21 02:55:56 +0200 (Fri, 21 Feb 2020) $
#$Revision: 248352 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/73/1557355.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_1557355
loop_
_publ_author_name
'Dub, Pavel A.'
'Batrice, Rami J.'
'Gordon, John C.'
'Scott, Brian L.'
'Minko, Yury'
'Schmidt, Jurgen G.'
'Williams, Robert F.'
_publ_section_title
;
 Engineering Catalysts for Selective Ester Hydrogenation
;
_journal_name_full               'Organic Process Research & Development'
_journal_paper_doi               10.1021/acs.oprd.9b00559
_journal_year                    2020
_chemical_formula_sum            'C41 H41 Cl2 N O P2 Ru S'
_chemical_formula_weight         829.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 96.3600(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8808(15)
_cell_length_b                   10.6576(9)
_cell_length_c                   19.6658(17)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      25.57
_cell_measurement_theta_min      2.23
_cell_volume                     3724.6(5)
_computing_cell_refinement       'APEX2 V.2014.7-1 (Bruker AXS, 2014)'
_computing_data_collection       'APEX2 V.2014.7-1 (Bruker AXS, 2014)'
_computing_data_reduction        'SAINT, v. 8.34A (Bruker AXS, 2013)'
_computing_molecular_graphics    'SHELXTL, v. 2014/7, (Bruker AXS, 2014)'
_computing_publication_material  'SHELXTL, v. 2014/7, (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS 2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 Quest with CMOS detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Bruker Triumph curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40851
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.605
_diffrn_reflns_theta_min         2.177
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v. 2014/3 (Bruker AXS, 2013)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.851
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.550
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.550
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5991
_reflns_number_total             6930
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            op9b00559_si_002.cif
_cod_data_source_block           dq0628
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557355
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.957
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.89355(3) 0.16951(4) 0.78415(2) 0.01971(15) Uani 1 1 d . . . . .
S1 S 0.87055(8) 0.15433(12) 0.89363(6) 0.0217(3) Uani 1 1 d . . . . .
Cl1 Cl 0.84277(8) 0.37561(13) 0.76455(7) 0.0253(3) Uani 1 1 d . . . . .
Cl2 Cl 0.91885(9) -0.05395(13) 0.79419(7) 0.0289(3) Uani 1 1 d . . . . .
P1 P 0.85836(8) 0.13739(14) 0.61613(7) 0.0223(3) Uani 1 1 d . . . . .
P2 P 1.01352(8) 0.24007(13) 0.80814(7) 0.0210(3) Uani 1 1 d . . . . .
O1 O 0.9132(2) 0.1614(3) 0.67746(17) 0.0195(8) Uani 1 1 d . . . . .
N1 N 0.7762(3) 0.1103(4) 0.7609(2) 0.0221(10) Uani 1 1 d . . . . .
H1 H 0.776363 0.018348 0.760495 0.026 Uiso 1 1 calc R U . . .
C1 C 0.8462(3) 0.2746(5) 0.5635(3) 0.0237(12) Uani 1 1 d . . . . .
C2 C 0.7885(3) 0.2875(6) 0.5102(3) 0.0312(14) Uani 1 1 d . . . . .
H2 H 0.753751 0.223167 0.500897 0.037 Uiso 1 1 calc R U . . .
C3 C 0.7827(4) 0.3955(7) 0.4713(3) 0.0384(16) Uani 1 1 d . . . . .
H3 H 0.743263 0.404847 0.436673 0.046 Uiso 1 1 calc R U . . .
C4 C 0.8354(4) 0.4894(6) 0.4836(3) 0.0378(16) Uani 1 1 d . . . . .
H4 H 0.832214 0.561296 0.456680 0.045 Uiso 1 1 calc R U . . .
C5 C 0.8931(4) 0.4764(6) 0.5363(3) 0.0399(16) Uani 1 1 d . . . . .
H5 H 0.929189 0.539056 0.544355 0.048 Uiso 1 1 calc R U . . .
C6 C 0.8969(3) 0.3701(5) 0.5768(3) 0.0274(13) Uani 1 1 d . . . . .
H6 H 0.934329 0.363389 0.613458 0.033 Uiso 1 1 calc R U . . .
C7 C 0.8923(3) 0.0118(5) 0.5663(3) 0.0217(12) Uani 1 1 d . . . . .
C8 C 0.8953(3) 0.0156(6) 0.4957(3) 0.0243(13) Uani 1 1 d . . . . .
H8 H 0.879170 0.086679 0.470929 0.029 Uiso 1 1 calc R U . . .
C9 C 0.9223(3) -0.0864(6) 0.4628(3) 0.0264(13) Uani 1 1 d . . . . .
H9 H 0.924833 -0.083178 0.415878 0.032 Uiso 1 1 calc R U . . .
C10 C 0.9451(4) -0.1910(6) 0.4981(3) 0.0320(14) Uani 1 1 d . . . . .
H10 H 0.962486 -0.259570 0.475159 0.038 Uiso 1 1 calc R U . . .
C11 C 0.9427(4) -0.1967(6) 0.5689(3) 0.0339(15) Uani 1 1 d . . . . .
H11 H 0.959139 -0.268286 0.593231 0.041 Uiso 1 1 calc R U . . .
C12 C 0.9160(4) -0.0957(6) 0.6022(3) 0.0330(15) Uani 1 1 d . . . . .
H12 H 0.913666 -0.099382 0.649201 0.040 Uiso 1 1 calc R U . . .
C13 C 0.7678(3) 0.0833(6) 0.6360(3) 0.0282(14) Uani 1 1 d . . . . .
H13A H 0.732558 0.090316 0.594940 0.034 Uiso 1 1 calc R U . . .
H13B H 0.772098 -0.005102 0.647538 0.034 Uiso 1 1 calc R U . . .
C14 C 0.7340(3) 0.1512(6) 0.6942(3) 0.0283(14) Uani 1 1 d . . . . .
H14A H 0.738418 0.241272 0.688795 0.034 Uiso 1 1 calc R U . . .
H14B H 0.681099 0.130356 0.693281 0.034 Uiso 1 1 calc R U . . .
C15 C 0.7307(4) 0.1493(6) 0.8171(3) 0.0308(14) Uani 1 1 d . . . . .
H15A H 0.726000 0.239945 0.818287 0.037 Uiso 1 1 calc R U . . .
H15B H 0.680678 0.113038 0.809964 0.037 Uiso 1 1 calc R U . . .
C16 C 0.7727(3) 0.1013(6) 0.8834(3) 0.0263(13) Uani 1 1 d . . . . .
H16A H 0.771483 0.010309 0.883676 0.032 Uiso 1 1 calc R U . . .
H16B H 0.747789 0.130907 0.921754 0.032 Uiso 1 1 calc R U . . .
C17 C 0.8603(3) 0.3027(5) 0.9377(3) 0.0262(13) Uani 1 1 d . . . . .
H17A H 0.906938 0.349713 0.939518 0.031 Uiso 1 1 calc R U . . .
H17B H 0.820909 0.352119 0.912585 0.031 Uiso 1 1 calc R U . . .
C18 C 0.8411(3) 0.2798(5) 1.0086(3) 0.0224(12) Uani 1 1 d . . . . .
C19 C 0.7732(3) 0.3196(5) 1.0286(3) 0.0286(14) Uani 1 1 d . . . . .
H19 H 0.738993 0.362601 0.997942 0.034 Uiso 1 1 calc R U . . .
C20 C 0.7561(4) 0.2954(6) 1.0945(3) 0.0337(15) Uani 1 1 d . . . . .
H20 H 0.711080 0.324402 1.108095 0.040 Uiso 1 1 calc R U . . .
C21 C 0.8044(4) 0.2298(6) 1.1392(3) 0.0328(15) Uani 1 1 d . . . . .
H21 H 0.791688 0.212830 1.182893 0.039 Uiso 1 1 calc R U . . .
C22 C 0.8717(4) 0.1884(6) 1.1205(3) 0.0341(16) Uani 1 1 d . . . . .
H22 H 0.904797 0.143742 1.151424 0.041 Uiso 1 1 calc R U . . .
C23 C 0.8903(3) 0.2133(6) 1.0555(3) 0.0282(14) Uani 1 1 d . . . . .
H23 H 0.936015 0.185339 1.042802 0.034 Uiso 1 1 calc R U . . .
C24 C 1.0300(3) 0.3975(6) 0.7734(3) 0.0276(13) Uani 1 1 d . . . . .
C25 C 0.9966(3) 0.5023(6) 0.8013(3) 0.0309(14) Uani 1 1 d . . . . .
H25 H 0.968960 0.491862 0.838288 0.037 Uiso 1 1 calc R U . . .
C26 C 1.0045(4) 0.6214(6) 0.7740(4) 0.0416(17) Uani 1 1 d . . . . .
H26 H 0.984723 0.691111 0.794110 0.050 Uiso 1 1 calc R U . . .
C27 C 1.0422(4) 0.6351(8) 0.7164(4) 0.056(2) Uani 1 1 d . . . . .
H27 H 1.046848 0.714314 0.697492 0.067 Uiso 1 1 calc R U . . .
C28 C 1.0731(4) 0.5320(8) 0.6868(4) 0.051(2) Uani 1 1 d . . . . .
H28 H 1.097903 0.542087 0.648051 0.061 Uiso 1 1 calc R U . . .
C29 C 1.0669(4) 0.4113(7) 0.7158(3) 0.0369(16) Uani 1 1 d . . . . .
H29 H 1.087504 0.341801 0.696169 0.044 Uiso 1 1 calc R U . . .
C30 C 1.0495(3) 0.2513(5) 0.8996(3) 0.0201(12) Uani 1 1 d . . . . .
C31 C 1.0513(3) 0.1386(5) 0.9356(3) 0.0227(12) Uani 1 1 d . . . . .
H31 H 1.036402 0.064876 0.912629 0.027 Uiso 1 1 calc R U . . .
C32 C 1.0751(3) 0.1346(5) 1.0051(3) 0.0226(12) Uani 1 1 d . . . . .
H32 H 1.077433 0.058360 1.028247 0.027 Uiso 1 1 calc R U . . .
C33 C 1.0953(3) 0.2441(6) 1.0401(3) 0.0267(13) Uani 1 1 d . . . . .
H33 H 1.109704 0.242030 1.086982 0.032 Uiso 1 1 calc R U . . .
C34 C 1.0940(3) 0.3570(6) 1.0050(3) 0.0291(14) Uani 1 1 d . . . . .
H34 H 1.107678 0.430560 1.028557 0.035 Uiso 1 1 calc R U . . .
C35 C 1.0725(3) 0.3614(5) 0.9348(3) 0.0260(13) Uani 1 1 d . . . . .
H35 H 1.073440 0.437074 0.911403 0.031 Uiso 1 1 calc R U . . .
C36 C 1.0913(3) 0.1505(6) 0.7780(3) 0.0269(13) Uani 1 1 d . . . . .
C37 C 1.1658(3) 0.1829(6) 0.8020(3) 0.0334(15) Uani 1 1 d . . . . .
H37 H 1.175317 0.249033 0.832614 0.040 Uiso 1 1 calc R U . . .
C38 C 1.2252(4) 0.1152(7) 0.7797(3) 0.0408(17) Uani 1 1 d . . . . .
H38 H 1.274462 0.136248 0.795719 0.049 Uiso 1 1 calc R U . . .
C39 C 1.2115(4) 0.0180(7) 0.7345(3) 0.0410(17) Uani 1 1 d . . . . .
H39 H 1.251552 -0.026114 0.719699 0.049 Uiso 1 1 calc R U . . .
C40 C 1.1376(4) -0.0152(7) 0.7105(3) 0.0386(16) Uani 1 1 d . . . . .
H40 H 1.128434 -0.081698 0.680180 0.046 Uiso 1 1 calc R U . . .
C41 C 1.0773(3) 0.0526(6) 0.7326(3) 0.0290(14) Uani 1 1 d . . . . .
H41 H 1.028064 0.031390 0.716550 0.035 Uiso 1 1 calc R U . . .
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'
S S 0.1246 0.1234 '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
O1 Ru1 N1 92.32(14) . . ?
O1 Ru1 S1 173.47(10) . . ?
N1 Ru1 S1 84.64(11) . . ?
O1 Ru1 P2 87.91(10) . . ?
N1 Ru1 P2 177.41(13) . . ?
S1 Ru1 P2 95.39(5) . . ?
O1 Ru1 Cl1 88.84(10) . . ?
N1 Ru1 Cl1 83.86(13) . . ?
S1 Ru1 Cl1 96.56(5) . . ?
P2 Ru1 Cl1 93.57(5) . . ?
O1 Ru1 Cl2 89.49(10) . . ?
N1 Ru1 Cl2 84.26(13) . . ?
S1 Ru1 Cl2 84.46(5) . . ?
P2 Ru1 Cl2 98.32(5) . . ?
Cl1 Ru1 Cl2 167.93(5) . . ?
C17 S1 C16 100.1(3) . . ?
C17 S1 Ru1 115.65(19) . . ?
C16 S1 Ru1 101.07(17) . . ?
O1 P1 C1 110.8(2) . . ?
O1 P1 C13 114.0(2) . . ?
C1 P1 C13 109.4(3) . . ?
O1 P1 C7 109.7(2) . . ?
C1 P1 C7 108.6(2) . . ?
C13 P1 C7 104.2(3) . . ?
C36 P2 C30 98.9(2) . . ?
C36 P2 C24 101.2(3) . . ?
C30 P2 C24 104.4(3) . . ?
C36 P2 Ru1 119.5(2) . . ?
C30 P2 Ru1 116.25(18) . . ?
C24 P2 Ru1 114.17(18) . . ?
P1 O1 Ru1 128.9(2) . . ?
C14 N1 C15 107.6(5) . . ?
C14 N1 Ru1 118.4(3) . . ?
C15 N1 Ru1 110.5(3) . . ?
C6 C1 C2 119.4(5) . . ?
C6 C1 P1 117.4(4) . . ?
C2 C1 P1 123.2(5) . . ?
C3 C2 C1 120.2(6) . . ?
C4 C3 C2 120.0(6) . . ?
C3 C4 C5 119.8(6) . . ?
C4 C5 C6 119.9(6) . . ?
C1 C6 C5 120.6(6) . . ?
C8 C7 C12 119.1(5) . . ?
C8 C7 P1 124.9(4) . . ?
C12 C7 P1 116.0(4) . . ?
C7 C8 C9 119.9(5) . . ?
C10 C9 C8 120.7(5) . . ?
C9 C10 C11 120.4(6) . . ?
C12 C11 C10 119.4(6) . . ?
C11 C12 C7 120.5(5) . . ?
C14 C13 P1 116.6(4) . . ?
N1 C14 C13 108.3(5) . . ?
C16 C15 N1 106.4(5) . . ?
C15 C16 S1 111.5(4) . . ?
C18 C17 S1 110.4(4) . . ?
C23 C18 C19 118.4(5) . . ?
C23 C18 C17 120.5(5) . . ?
C19 C18 C17 121.0(5) . . ?
C18 C19 C20 119.9(5) . . ?
C21 C20 C19 120.8(6) . . ?
C20 C21 C22 120.4(6) . . ?
C21 C22 C23 119.6(5) . . ?
C18 C23 C22 120.8(6) . . ?
C29 C24 C25 119.9(6) . . ?
C29 C24 P2 120.7(5) . . ?
C25 C24 P2 118.9(4) . . ?
C26 C25 C24 120.5(6) . . ?
C27 C26 C25 119.4(7) . . ?
C26 C27 C28 120.7(7) . . ?
C27 C28 C29 119.9(7) . . ?
C24 C29 C28 119.5(7) . . ?
C31 C30 C35 118.9(5) . . ?
C31 C30 P2 115.1(4) . . ?
C35 C30 P2 126.0(4) . . ?
C32 C31 C30 120.9(5) . . ?
C33 C32 C31 120.0(5) . . ?
C32 C33 C34 119.7(5) . . ?
C35 C34 C33 120.7(5) . . ?
C34 C35 C30 119.7(5) . . ?
C41 C36 C37 120.1(6) . . ?
C41 C36 P2 120.8(5) . . ?
C37 C36 P2 119.1(5) . . ?
C38 C37 C36 119.5(6) . . ?
C39 C38 C37 120.6(7) . . ?
C38 C39 C40 120.3(6) . . ?
C39 C40 C41 119.7(7) . . ?
C36 C41 C40 119.9(6) . . ?
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 O1 2.167(3) . ?
Ru1 N1 2.191(5) . ?
Ru1 S1 2.2421(14) . ?
Ru1 P2 2.2727(15) . ?
Ru1 Cl1 2.3917(14) . ?
Ru1 Cl2 2.4281(14) . ?
S1 C17 1.822(5) . ?
S1 C16 1.828(6) . ?
P1 O1 1.490(4) . ?
P1 C1 1.791(6) . ?
P1 C13 1.802(6) . ?
P1 C7 1.804(6) . ?
P2 C36 1.839(6) . ?
P2 C30 1.847(5) . ?
P2 C24 1.848(6) . ?
N1 C14 1.503(7) . ?
N1 C15 1.501(7) . ?
C1 C6 1.370(8) . ?
C1 C2 1.393(8) . ?
C2 C3 1.380(9) . ?
C3 C4 1.377(10) . ?
C4 C5 1.386(9) . ?
C5 C6 1.382(8) . ?
C7 C8 1.395(7) . ?
C7 C12 1.388(8) . ?
C8 C9 1.379(8) . ?
C9 C10 1.352(8) . ?
C10 C11 1.400(8) . ?
C11 C12 1.374(9) . ?
C13 C14 1.533(8) . ?
C15 C16 1.521(8) . ?
C17 C18 1.492(8) . ?
C18 C23 1.394(8) . ?
C18 C19 1.385(8) . ?
C19 C20 1.387(8) . ?
C20 C21 1.356(8) . ?
C21 C22 1.371(8) . ?
C22 C23 1.382(8) . ?
C24 C29 1.379(8) . ?
C24 C25 1.407(9) . ?
C25 C26 1.392(9) . ?
C26 C27 1.388(11) . ?
C27 C28 1.386(12) . ?
C28 C29 1.417(10) . ?
C30 C31 1.392(7) . ?
C30 C35 1.401(8) . ?
C31 C32 1.388(7) . ?
C32 C33 1.381(8) . ?
C33 C34 1.386(8) . ?
C34 C35 1.391(8) . ?
C36 C41 1.378(8) . ?
C36 C37 1.405(9) . ?
C37 C38 1.394(9) . ?
C38 C39 1.370(10) . ?
C39 C40 1.398(10) . ?
C40 C41 1.405(8) . ?
