#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:23:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178648 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/59/4075933.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_4075933
loop_
_publ_author_name
'Fürstner, Alois'
'Davies, Paul W.'
'Lehmann, Christian W.'
_publ_section_title
;
 Bidentate Ruthenium Vinylcarbene Catalysts Derived from Enyne Metathesis
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4065
_journal_paper_doi               10.1021/om050310w
_journal_volume                  24
_journal_year                    2005
_chemical_compound_source        dichloromethane/pentane
_chemical_formula_moiety         'C39 H44 Cl2 N2 O Ru'
_chemical_formula_sum            'C39 H44 Cl2 N2 O Ru'
_chemical_formula_weight         728.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 99.93
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.7180(6)
_cell_length_b                   11.514(5)
_cell_length_c                   14.3789(7)
_cell_measurement_reflns_used    88947
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      2.91
_cell_volume                     3378.7(15)
_computing_cell_refinement       'Denzo / Scalepack (Otwinowski 1997)'
_computing_data_collection       'Collect software (Nonius, 1998)'
_computing_data_reduction        'Denzo / Scalepack (Otwinowski 1997)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD ω-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '0.3 mm focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2208
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43542
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         32.46
_diffrn_reflns_theta_min         6.62
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'XPREP, Siemens (1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.285
_refine_diff_density_min         -2.244
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         43542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.2103
_refine_ls_R_factor_gt           0.1029
_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)+(0.1358P)²+7.3044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2203
_refine_ls_wR_factor_ref         0.2835
_reflns_number_gt                22979
_reflns_number_total             43542
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om050310wsi20050420_091838.cif
_cod_data_source_block           4987
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (44
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (91 time).

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 'none' 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_cell_volume        3378.7(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4075933
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
Ru1 Ru 0.198648(16) 1.52580(3) 0.80139(3) 0.01043(8) Uani 1 1 d .
Cl1 Cl 0.14076(6) 1.68032(9) 0.85660(8) 0.0163(2) Uani 1 1 d .
O1 O 0.21908(15) 1.4465(2) 0.9505(2) 0.0135(6) Uani 1 1 d .
C1 C 0.1882(2) 1.5700(3) 0.6662(3) 0.0117(9) Uani 1 1 d .
N1 N 0.13013(18) 1.5517(3) 0.6095(2) 0.0130(8) Uani 1 1 d .
N2 N 0.23346(18) 1.5909(3) 0.6093(2) 0.0123(7) Uani 1 1 d .
C2 C 0.1328(2) 1.5625(4) 0.5075(3) 0.0154(9) Uani 1 1 d .
H2A H 0.1078 1.6310 0.4795 0.018 Uiso 1 1 calc R
H2B H 0.1155 1.4920 0.4724 0.018 Uiso 1 1 calc R
Cl2 Cl 0.22038(6) 1.33860(8) 0.75084(8) 0.0171(2) Uani 1 1 d .
C3 C 0.2058(2) 1.5770(4) 0.5079(3) 0.0157(9) Uani 1 1 d .
H3A H 0.2243 1.5077 0.4812 0.019 Uiso 1 1 calc R
H3B H 0.2146 1.6464 0.4714 0.019 Uiso 1 1 calc R
C4 C 0.2809(2) 1.5843(3) 0.8512(3) 0.0130(9) Uani 1 1 d .
C5 C 0.2973(2) 1.7044(3) 0.8387(3) 0.0151(9) Uani 1 1 d .
H5 H 0.2731 1.7430 0.7855 0.018 Uiso 1 1 calc R
C6 C 0.3437(2) 1.7686(4) 0.8950(4) 0.0146(10) Uani 1 1 d .
H6 H 0.3731 1.7302 0.9433 0.018 Uiso 1 1 calc R
C11 C 0.3208(2) 1.5081(3) 0.9217(3) 0.0138(9) Uani 1 1 d .
C12 C 0.3882(2) 1.5016(4) 0.9376(3) 0.0176(10) Uani 1 1 d .
H12 H 0.4124 1.5482 0.9012 0.021 Uiso 1 1 calc R
C13 C 0.4216(2) 1.4272(4) 1.0066(3) 0.0205(10) Uani 1 1 d .
H13 H 0.4679 1.4205 1.0149 0.025 Uiso 1 1 calc R
C14 C 0.3866(3) 1.3636(4) 1.0624(3) 0.0235(11) Uani 1 1 d .
H14 H 0.4093 1.3172 1.1123 0.028 Uiso 1 1 calc R
C15 C 0.3186(2) 1.3670(4) 1.0462(3) 0.0190(10) Uani 1 1 d .
H15 H 0.2946 1.3221 1.0839 0.023 Uiso 1 1 calc R
C16 C 0.2864(2) 1.4362(4) 0.9749(3) 0.0136(9) Uani 1 1 d .
C17 C 0.1088(2) 1.4214(4) 0.9740(4) 0.0229(11) Uani 1 1 d .
H17A H 0.1080 1.4999 1.0001 0.034 Uiso 1 1 calc R
H17B H 0.0783 1.3717 1.0008 0.034 Uiso 1 1 calc R
H17C H 0.0958 1.4245 0.9052 0.034 Uiso 1 1 calc R
C18 C 0.1776(2) 1.3720(4) 0.9987(3) 0.0173(10) Uani 1 1 d .
H18 H 0.1927 1.3772 1.0685 0.021 Uiso 1 1 calc R
C19 C 0.1819(3) 1.2462(3) 0.9673(4) 0.0179(11) Uani 1 1 d .
H19A H 0.1584 1.2376 0.9024 0.027 Uiso 1 1 calc R
H19B H 0.1620 1.1954 1.0092 0.027 Uiso 1 1 calc R
H19C H 0.2279 1.2248 0.9701 0.027 Uiso 1 1 calc R
C21 C 0.3503(2) 1.8943(4) 0.8842(3) 0.0159(9) Uani 1 1 d .
C22 C 0.3017(2) 1.9617(4) 0.8311(3) 0.0171(9) Uani 1 1 d .
H22 H 0.2628 1.9253 0.8000 0.020 Uiso 1 1 calc R
C23 C 0.3088(2) 2.0808(4) 0.8225(4) 0.0207(10) Uani 1 1 d .
H23 H 0.2752 2.1248 0.7849 0.025 Uiso 1 1 calc R
C24 C 0.3646(3) 2.1357(4) 0.8686(4) 0.0297(13) Uani 1 1 d .
H24 H 0.3695 2.2173 0.8634 0.036 Uiso 1 1 calc R
C25 C 0.4125(3) 2.0715(4) 0.9213(5) 0.0403(15) Uani 1 1 d .
H25 H 0.4514 2.1085 0.9519 0.048 Uiso 1 1 calc R
C26 C 0.4051(3) 1.9509(4) 0.9313(4) 0.0316(13) Uani 1 1 d .
H26 H 0.4382 1.9079 0.9709 0.038 Uiso 1 1 calc R
C31 C 0.0679(2) 1.5504(3) 0.6405(3) 0.0123(9) Uani 1 1 d .
C32 C 0.0374(2) 1.6561(4) 0.6539(3) 0.0149(9) Uani 1 1 d .
C33 C -0.0212(2) 1.6545(4) 0.6881(3) 0.0144(9) Uani 1 1 d .
H33 H -0.0416 1.7260 0.6987 0.017 Uiso 1 1 calc R
C34 C -0.0508(2) 1.5511(4) 0.7071(3) 0.0141(9) Uani 1 1 d .
C35 C -0.0221(2) 1.4473(4) 0.6856(3) 0.0158(9) Uani 1 1 d .
H35 H -0.0428 1.3760 0.6958 0.019 Uiso 1 1 calc R
C36 C 0.0358(2) 1.4449(4) 0.6498(3) 0.0134(9) Uani 1 1 d .
C37 C 0.0682(3) 1.7701(4) 0.6332(4) 0.0180(10) Uani 1 1 d .
H37A H 0.0366 1.8332 0.6350 0.027 Uiso 1 1 calc R
H37B H 0.0805 1.7668 0.5704 0.027 Uiso 1 1 calc R
H37C H 0.1073 1.7842 0.6808 0.027 Uiso 1 1 calc R
C38 C -0.1139(2) 1.5503(4) 0.7459(3) 0.0198(10) Uani 1 1 d .
H38A H -0.1349 1.6266 0.7361 0.030 Uiso 1 1 calc R
H38B H -0.1046 1.5328 0.8135 0.030 Uiso 1 1 calc R
H38C H -0.1433 1.4909 0.7131 0.030 Uiso 1 1 calc R
C39 C 0.0593(2) 1.3313(4) 0.6141(3) 0.0179(10) Uani 1 1 d .
H39A H 0.0329 1.2673 0.6323 0.027 Uiso 1 1 calc R
H39B H 0.1054 1.3191 0.6418 0.027 Uiso 1 1 calc R
H39C H 0.0547 1.3341 0.5452 0.027 Uiso 1 1 calc R
C41 C 0.2980(2) 1.6407(4) 0.6346(3) 0.0137(9) Uani 1 1 d .
C42 C 0.3535(2) 1.5711(4) 0.6559(3) 0.0192(10) Uani 1 1 d .
C43 C 0.4144(2) 1.6265(4) 0.6783(3) 0.0223(11) Uani 1 1 d .
H43 H 0.4527 1.5804 0.6946 0.027 Uiso 1 1 calc R
C44 C 0.4205(3) 1.7468(4) 0.6775(4) 0.0189(11) Uani 1 1 d .
C45 C 0.3643(2) 1.8127(4) 0.6506(3) 0.0167(9) Uani 1 1 d .
H45 H 0.3681 1.8947 0.6468 0.020 Uiso 1 1 calc R
C46 C 0.3023(3) 1.7619(3) 0.6290(4) 0.0146(10) Uani 1 1 d .
C47 C 0.3499(3) 1.4399(4) 0.6527(4) 0.0274(12) Uani 1 1 d .
H47A H 0.3448 1.4102 0.7149 0.041 Uiso 1 1 calc R
H47B H 0.3903 1.4088 0.6356 0.041 Uiso 1 1 calc R
H47C H 0.3124 1.4157 0.6056 0.041 Uiso 1 1 calc R
C48 C 0.4857(3) 1.8041(5) 0.7060(4) 0.0319(13) Uani 1 1 d .
H48A H 0.4908 1.8655 0.6606 0.048 Uiso 1 1 calc R
H48B H 0.5205 1.7464 0.7070 0.048 Uiso 1 1 calc R
H48C H 0.4883 1.8381 0.7691 0.048 Uiso 1 1 calc R
C49 C 0.2428(2) 1.8369(4) 0.6045(3) 0.0201(10) Uani 1 1 d .
H49A H 0.2243 1.8273 0.5374 0.030 Uiso 1 1 calc R
H49B H 0.2550 1.9184 0.6170 0.030 Uiso 1 1 calc R
H49C H 0.2101 1.8141 0.6429 0.030 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'
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_publ_flag
C4 Ru1 C1 102.82(18) ?
C4 Ru1 O1 77.04(15) ?
C1 Ru1 O1 170.26(13) ?
C4 Ru1 Cl2 103.90(13) ?
C1 Ru1 Cl2 85.77(11) ?
O1 Ru1 Cl2 84.83(8) ?
C4 Ru1 Cl1 94.76(13) ?
C1 Ru1 Cl1 99.24(12) ?
O1 Ru1 Cl1 90.46(8) ?
Cl2 Ru1 Cl1 159.14(4) ?
C16 O1 C18 118.4(3) ?
C16 O1 Ru1 106.6(2) ?
C18 O1 Ru1 129.9(3) ?
N1 C1 N2 107.3(4) ?
N1 C1 Ru1 119.2(3) ?
N2 C1 Ru1 131.4(3) ?
C1 N1 C31 124.7(3) ?
C1 N1 C2 113.8(4) ?
C31 N1 C2 119.8(4) ?
C1 N2 C41 128.4(4) ?
C1 N2 C3 112.5(4) ?
C41 N2 C3 118.3(3) ?
N1 C2 C3 102.2(3) ?
N1 C2 H2A 111.3 n
C3 C2 H2A 111.3 n
N1 C2 H2B 111.3 n
C3 C2 H2B 111.3 n
H2A C2 H2B 109.2 n
N2 C3 C2 103.3(3) ?
N2 C3 H3A 111.1 n
C2 C3 H3A 111.1 n
N2 C3 H3B 111.1 n
C2 C3 H3B 111.1 n
H3A C3 H3B 109.1 n
C5 C4 C11 122.6(4) ?
C5 C4 Ru1 121.3(3) ?
C11 C4 Ru1 114.5(3) ?
C6 C5 C4 127.0(4) ?
C6 C5 H5 116.5 n
C4 C5 H5 116.5 n
C5 C6 C21 122.8(4) ?
C5 C6 H6 118.6 n
C21 C6 H6 118.6 n
C12 C11 C16 118.3(4) ?
C12 C11 C4 125.1(4) ?
C16 C11 C4 116.6(4) ?
C11 C12 C13 120.9(4) ?
C11 C12 H12 119.6 n
C13 C12 H12 119.6 n
C14 C13 C12 119.5(5) ?
C14 C13 H13 120.2 n
C12 C13 H13 120.2 n
C13 C14 C15 120.4(4) ?
C13 C14 H14 119.8 n
C15 C14 H14 119.8 n
C16 C15 C14 119.4(4) ?
C16 C15 H15 120.3 n
C14 C15 H15 120.3 n
C15 C16 O1 125.3(4) ?
C15 C16 C11 121.3(4) ?
O1 C16 C11 113.3(4) ?
C18 C17 H17A 109.5 n
C18 C17 H17B 109.5 n
H17A C17 H17B 109.5 n
C18 C17 H17C 109.5 n
H17A C17 H17C 109.5 n
H17B C17 H17C 109.5 n
O1 C18 C17 105.8(3) ?
O1 C18 C19 110.2(4) ?
C17 C18 C19 112.8(4) ?
O1 C18 H18 109.3 n
C17 C18 H18 109.3 n
C19 C18 H18 109.3 n
C18 C19 H19A 109.5 n
C18 C19 H19B 109.5 n
H19A C19 H19B 109.5 n
C18 C19 H19C 109.5 n
H19A C19 H19C 109.5 n
H19B C19 H19C 109.5 n
C26 C21 C22 117.6(4) ?
C26 C21 C6 119.8(4) ?
C22 C21 C6 122.6(4) ?
C23 C22 C21 121.6(4) ?
C23 C22 H22 119.2 n
C21 C22 H22 119.2 n
C24 C23 C22 120.1(4) ?
C24 C23 H23 120.0 n
C22 C23 H23 120.0 n
C25 C24 C23 119.3(4) ?
C25 C24 H24 120.4 n
C23 C24 H24 120.4 n
C24 C25 C26 120.8(5) ?
C24 C25 H25 119.6 n
C26 C25 H25 119.6 n
C21 C26 C25 120.6(5) ?
C21 C26 H26 119.7 n
C25 C26 H26 119.7 n
C32 C31 C36 120.4(4) ?
C32 C31 N1 119.0(4) ?
C36 C31 N1 120.3(4) ?
C33 C32 C31 118.8(4) ?
C33 C32 C37 120.4(4) ?
C31 C32 C37 120.8(4) ?
C32 C33 C34 121.7(4) ?
C32 C33 H33 119.2 n
C34 C33 H33 119.2 n
C33 C34 C35 118.1(4) ?
C33 C34 C38 121.3(4) ?
C35 C34 C38 120.5(4) ?
C36 C35 C34 122.0(4) ?
C36 C35 H35 119.0 n
C34 C35 H35 119.0 n
C35 C36 C31 118.3(4) ?
C35 C36 C39 119.5(4) ?
C31 C36 C39 122.0(4) ?
C32 C37 H37A 109.5 n
C32 C37 H37B 109.5 n
H37A C37 H37B 109.5 n
C32 C37 H37C 109.5 n
H37A C37 H37C 109.5 n
H37B C37 H37C 109.5 n
C34 C38 H38A 109.5 n
C34 C38 H38B 109.5 n
H38A C38 H38B 109.5 n
C34 C38 H38C 109.5 n
H38A C38 H38C 109.5 n
H38B C38 H38C 109.5 n
C36 C39 H39A 109.5 n
C36 C39 H39B 109.5 n
H39A C39 H39B 109.5 n
C36 C39 H39C 109.5 n
H39A C39 H39C 109.5 n
H39B C39 H39C 109.5 n
C42 C41 C46 121.8(4) ?
C42 C41 N2 121.4(4) ?
C46 C41 N2 116.6(4) ?
C41 C42 C43 117.8(4) ?
C41 C42 C47 122.3(4) ?
C43 C42 C47 119.9(4) ?
C44 C43 C42 122.0(5) ?
C44 C43 H43 119.0 n
C42 C43 H43 119.0 n
C45 C44 C43 118.2(5) ?
C45 C44 C48 120.7(4) ?
C43 C44 C48 121.1(5) ?
C44 C45 C46 122.0(4) ?
C44 C45 H45 119.0 n
C46 C45 H45 119.0 n
C45 C46 C41 118.0(4) ?
C45 C46 C49 120.0(4) ?
C41 C46 C49 122.0(4) ?
C42 C47 H47A 109.5 n
C42 C47 H47B 109.5 n
H47A C47 H47B 109.5 n
C42 C47 H47C 109.5 n
H47A C47 H47C 109.5 n
H47B C47 H47C 109.5 n
C44 C48 H48A 109.5 n
C44 C48 H48B 109.5 n
H48A C48 H48B 109.5 n
C44 C48 H48C 109.5 n
H48A C48 H48C 109.5 n
H48B C48 H48C 109.5 n
C46 C49 H49A 109.5 n
C46 C49 H49B 109.5 n
H49A C49 H49B 109.5 n
C46 C49 H49C 109.5 n
H49A C49 H49C 109.5 n
H49B C49 H49C 109.5 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 C4 1.858(4) ?
Ru1 C1 1.984(4) ?
Ru1 O1 2.301(3) ?
Ru1 Cl2 2.3430(13) ?
Ru1 Cl1 2.3586(12) ?
O1 C16 1.383(5) ?
O1 C18 1.471(5) ?
C1 N1 1.349(6) ?
C1 N2 1.367(5) ?
N1 C31 1.434(6) ?
N1 C2 1.482(5) ?
N2 C41 1.442(6) ?
N2 C3 1.480(5) ?
C2 C3 1.522(6) ?
C2 H2A 0.9900 n
C2 H2B 0.9900 n
C3 H3A 0.9900 n
C3 H3B 0.9900 n
C4 C5 1.443(6) ?
C4 C11 1.480(6) ?
C5 C6 1.363(6) ?
C5 H5 0.9500 n
C6 C21 1.465(6) ?
C6 H6 0.9500 n
C11 C12 1.379(7) ?
C11 C16 1.403(6) ?
C12 C13 1.400(6) ?
C12 H12 0.9500 n
C13 C14 1.380(7) ?
C13 H13 0.9500 n
C14 C15 1.389(7) ?
C14 H14 0.9500 n
C15 C16 1.376(6) ?
C15 H15 0.9500 n
C17 C18 1.518(7) ?
C17 H17A 0.9800 n
C17 H17B 0.9800 n
C17 H17C 0.9800 n
C18 C19 1.524(6) ?
C18 H18 1.0000 n
C19 H19A 0.9800 n
C19 H19B 0.9800 n
C19 H19C 0.9800 n
C21 C26 1.382(7) ?
C21 C22 1.389(6) ?
C22 C23 1.387(5) ?
C22 H22 0.9500 n
C23 C24 1.383(7) ?
C23 H23 0.9500 n
C24 C25 1.358(8) ?
C24 H24 0.9500 n
C25 C26 1.408(7) ?
C25 H25 0.9500 n
C26 H26 0.9500 n
C31 C32 1.400(6) ?
C31 C36 1.403(6) ?
C32 C33 1.386(6) ?
C32 C37 1.511(6) ?
C33 C34 1.388(6) ?
C33 H33 0.9500 n
C34 C35 1.394(6) ?
C34 C38 1.507(6) ?
C35 C36 1.385(6) ?
C35 H35 0.9500 n
C36 C39 1.515(6) ?
C37 H37A 0.9800 n
C37 H37B 0.9800 n
C37 H37C 0.9800 n
C38 H38A 0.9800 n
C38 H38B 0.9800 n
C38 H38C 0.9800 n
C39 H39A 0.9800 n
C39 H39B 0.9800 n
C39 H39C 0.9800 n
C41 C42 1.392(6) ?
C41 C46 1.402(5) ?
C42 C43 1.401(7) ?
C42 C47 1.513(6) ?
C43 C44 1.392(6) ?
C43 H43 0.9500 n
C44 C45 1.389(7) ?
C44 C48 1.494(7) ?
C45 C46 1.397(7) ?
C45 H45 0.9500 n
C46 C49 1.496(7) ?
C47 H47A 0.9800 n
C47 H47B 0.9800 n
C47 H47C 0.9800 n
C48 H48A 0.9800 n
C48 H48B 0.9800 n
C48 H48C 0.9800 n
C49 H49A 0.9800 n
C49 H49B 0.9800 n
C49 H49C 0.9800 n
