#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:23:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179325 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/22/4322230.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_4322230
loop_
_publ_author_name
'Claire Newton'
'Kimberly D. Edwards'
'Joseph W. Ziller'
'Nancy M. Doherty'
_publ_section_title
;
 Electron-Rich Nitrido-Bridged Complexes. Structure and Bonding in
 Triosmium Dinitrido Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4032
_journal_page_last               4037
_journal_paper_doi               10.1021/ic981257p
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C56 H70 Cl8 N8 Os3'
_chemical_formula_weight         1709.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 130.958(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.374(3)
_cell_length_b                   12.1153(12)
_cell_length_c                   21.252(2)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    158
_cell_measurement_theta_max      14.98
_cell_measurement_theta_min      5.09
_cell_volume                     6100.4(11)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        CARESS
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      158
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         rotating-anode
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9045
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        '< 1.0'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.627
_exptl_absorpt_correction_T_max  0.6976
_exptl_absorpt_correction_T_min  0.6016
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow/Brown
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3304
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.444
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_restrained_S_obs      1.055
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_obs          0.0274
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0194P)²+29.0356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0580
_refine_ls_wR_factor_obs         0.0520
_reflns_number_observed          6920
_reflns_number_total             8898
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981257p_1.cif
_cod_data_source_block           cn4
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+29.0356P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+29.0356P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6100.4(10)
_cod_database_code               4322230
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Os1 Os 0.099315(6) 0.147916(12) -0.024901(8) 0.01868(4) Uani 1 d . .
Os2 Os 0.0000 0.14091(2) -0.2500 0.01546(4) Uani 1 d S .
Cl1 Cl 0.16774(4) 0.14951(9) 0.12570(5) 0.0305(2) Uani 1 d . .
Cl2 Cl 0.13821(4) 0.32102(8) -0.01639(6) 0.0275(2) Uani 1 d . .
Cl3 Cl 0.06993(4) -0.02292(8) -0.01116(6) 0.0263(2) Uani 1 d . .
Cl4 Cl 0.0000 0.33819(10) -0.2500 0.0236(2) Uani 1 d S .
Cl5 Cl 0.0000 -0.05624(10) -0.2500 0.0234(2) Uani 1 d S .
N1 N 0.05183(12) 0.1442(2) -0.1320(2) 0.0179(5) Uani 1 d . .
N4 N -0.06772(12) 0.1380(2) -0.2515(2) 0.0182(5) Uani 1 d . .
N3 N 0.16060(13) 0.0656(3) -0.0195(2) 0.0228(6) Uani 1 d . .
N2 N 0.04212(13) 0.2314(3) -0.0211(2) 0.0222(6) Uani 1 d . .
C1 C 0.0118(2) 0.3165(3) -0.0727(2) 0.0252(8) Uani 1 d . .
C2 C -0.0262(2) 0.3730(4) -0.0727(3) 0.0280(8) Uani 1 d . .
C3 C -0.0349(2) 0.3431(3) -0.0183(2) 0.0243(7) Uani 1 d . .
C4 C -0.0029(2) 0.2554(4) 0.0349(3) 0.0283(8) Uani 1 d . .
C5 C 0.0344(2) 0.2012(3) 0.0315(2) 0.0267(8) Uani 1 d . .
C6 C -0.0772(2) 0.4038(4) -0.0188(3) 0.0311(9) Uani 1 d . .
C7 C -0.0670(3) 0.3947(5) 0.0614(4) 0.0483(13) Uani 1 d . .
C8 C 0.2140(2) 0.1044(4) 0.0271(3) 0.0294(9) Uani 1 d . .
C9 C 0.2534(2) 0.0548(4) 0.0283(3) 0.0345(10) Uani 1 d . .
C10 C 0.2407(2) -0.0390(4) -0.0182(3) 0.0352(10) Uani 1 d . .
C11 C 0.1858(2) -0.0788(4) -0.0663(3) 0.0350(10) Uani 1 d . .
C12 C 0.1471(2) -0.0253(3) -0.0656(2) 0.0272(8) Uani 1 d . .
C13 C 0.2855(2) -0.0931(5) -0.0147(4) 0.0531(15) Uani 1 d . .
H13A H 0.3077(2) -0.0340(5) -0.0138(4) 0.064 Uiso 1 calc R .
H13B H 0.3115(2) -0.1332(5) 0.0389(4) 0.064 Uiso 1 calc R .
C14 C 0.2672(3) -0.1695(6) -0.0808(4) 0.074(2) Uani 1 d . .
H14A H 0.3002(3) -0.1987(6) -0.0712(4) 0.110 Uiso 1 calc R .
H14B H 0.2426(3) -0.1310(6) -0.1345(4) 0.110 Uiso 1 calc R .
H14C H 0.2464(3) -0.2306(6) -0.0815(4) 0.110 Uiso 1 calc R .
C15 C -0.0663(2) 0.0735(3) -0.1981(2) 0.0223(7) Uani 1 d . .
C16 C -0.1113(2) 0.0658(3) -0.2008(2) 0.0250(7) Uani 1 d . .
C17 C -0.1609(2) 0.1231(3) -0.2600(2) 0.0243(8) Uani 1 d . .
C18 C -0.1615(2) 0.1901(3) -0.3136(3) 0.0275(8) Uani 1 d . .
C19 C -0.1149(2) 0.1971(3) -0.3078(2) 0.0228(7) Uani 1 d . .
C20 C -0.2107(2) 0.1154(4) -0.2645(3) 0.0309(9) Uani 1 d . .
C21 C -0.2011(2) 0.1826(5) -0.1952(3) 0.0406(11) Uani 1 d . .
C22 C 0.1410(2) 0.4341(4) 0.2530(3) 0.0357(10) Uani 1 d . .
C23 C 0.1374(2) 0.3207(5) 0.2414(3) 0.0480(14) Uani 1 d . .
C24 C 0.1051(3) 0.2573(4) 0.2510(3) 0.053(2) Uani 1 d . .
C25 C 0.0764(2) 0.3051(4) 0.2731(3) 0.0451(13) Uani 1 d . .
C26 C 0.0793(2) 0.4179(4) 0.2831(3) 0.0355(10) Uani 1 d . .
C27 C 0.1110(2) 0.4811(4) 0.2736(3) 0.0319(9) Uani 1 d . .
C28 C 0.1764(3) 0.5055(7) 0.2441(4) 0.059(2) Uani 1 d . .
H1 H 0.0166(17) 0.3314(34) -0.1074(26) 0.021(11) Uiso 1 d . .
H2 H -0.0468(24) 0.4264(50) -0.1102(35) 0.065(18) Uiso 1 d . .
H4 H -0.0059(20) 0.2281(40) 0.0755(30) 0.041(14) Uiso 1 d . .
H5 H 0.0556(18) 0.1422(36) 0.0669(27) 0.028(12) Uiso 1 d . .
H6A H -0.0802(18) 0.4754(39) -0.0365(27) 0.027(12) Uiso 1 d . .
H6B H -0.1138(25) 0.3750(47) -0.0636(37) 0.064(18) Uiso 1 d . .
H7A H -0.0251(20) 0.4175(37) 0.1120(28) 0.029(12) Uiso 1 d . .
H7B H -0.0925(23) 0.4449(47) 0.0591(33) 0.056(17) Uiso 1 d . .
H7C H -0.0720(21) 0.3194(45) 0.0702(32) 0.043(15) Uiso 1 d . .
H8 H 0.2212(22) 0.1689(44) 0.0564(33) 0.050(16) Uiso 1 d . .
H9 H 0.2877(21) 0.0812(43) 0.0588(31) 0.044(15) Uiso 1 d . .
H11 H 0.1746(19) -0.1325(37) -0.0966(28) 0.028(12) Uiso 1 d . .
H12 H 0.1093(18) -0.0503(35) -0.0996(26) 0.024(11) Uiso 1 d . .
H15 H -0.0327(18) 0.0321(35) -0.1602(26) 0.023(11) Uiso 1 d . .
H16 H -0.1064(21) 0.0150(42) -0.1612(31) 0.045(14) Uiso 1 d . .
H18 H -0.1929(17) 0.2274(34) -0.3537(25) 0.018(10) Uiso 1 d . .
H19 H -0.1145(15) 0.2434(30) -0.3434(23) 0.011(9) Uiso 1 d . .
H20A H -0.2197(19) 0.0384(39) -0.2639(28) 0.030(12) Uiso 1 d . .
H20B H -0.2467(22) 0.1354(42) -0.3205(33) 0.049(15) Uiso 1 d . .
H21C H -0.2356(20) 0.1771(39) -0.2015(29) 0.037(13) Uiso 1 d . .
H21B H -0.1667(24) 0.1665(46) -0.1391(36) 0.056(17) Uiso 1 d . .
H21A H -0.1945(26) 0.2613(54) -0.1968(38) 0.070(20) Uiso 1 d . .
H23 H 0.1558(23) 0.2939(48) 0.2291(34) 0.055(17) Uiso 1 d . .
H24 H 0.1031(30) 0.1867(61) 0.2435(43) 0.092(24) Uiso 1 d . .
H25 H 0.0532(24) 0.2589(50) 0.2817(36) 0.067(19) Uiso 1 d . .
H26 H 0.0609(21) 0.4476(42) 0.3031(31) 0.045(15) Uiso 1 d . .
H27 H 0.1142(19) 0.5599(40) 0.2823(29) 0.036(13) Uiso 1 d . .
H28A H 0.2132(30) 0.4973(57) 0.2928(44) 0.083(23) Uiso 1 d . .
H28B H 0.1604(31) 0.5763(64) 0.2262(46) 0.092(27) Uiso 1 d . .
H28C H 0.1735(25) 0.4693(51) 0.1965(39) 0.068(19) Uiso 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 '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
N1 Os1 N3 91.56(12) . . ?
N1 Os1 N2 92.46(12) . . ?
N3 Os1 N2 175.97(12) . . ?
N1 Os1 Cl3 94.06(10) . . ?
N3 Os1 Cl3 89.72(9) . . ?
N2 Os1 Cl3 90.26(9) . . ?
N1 Os1 Cl2 94.60(10) . . ?
N3 Os1 Cl2 90.49(9) . . ?
N2 Os1 Cl2 88.92(9) . . ?
Cl3 Os1 Cl2 171.32(3) . . ?
N1 Os1 Cl1 178.38(10) . . ?
N3 Os1 Cl1 86.85(9) . . ?
N2 Os1 Cl1 89.13(9) . . ?
Cl3 Os1 Cl1 85.59(4) . . ?
Cl2 Os1 Cl1 85.76(4) . . ?
N1 Os2 N1 177.6(2) 2_554 . ?
N1 Os2 N4 90.13(11) 2_554 2_554 ?
N1 Os2 N4 89.91(11) . 2_554 ?
N1 Os2 N4 89.91(11) 2_554 . ?
N1 Os2 N4 90.13(11) . . ?
N4 Os2 N4 178.1(2) 2_554 . ?
N1 Os2 Cl5 91.20(9) 2_554 . ?
N1 Os2 Cl5 91.20(9) . . ?
N4 Os2 Cl5 89.03(8) 2_554 . ?
N4 Os2 Cl5 89.02(8) . . ?
N1 Os2 Cl4 88.80(9) 2_554 . ?
N1 Os2 Cl4 88.80(9) . . ?
N4 Os2 Cl4 90.97(8) 2_554 . ?
N4 Os2 Cl4 90.98(8) . . ?
Cl5 Os2 Cl4 180.0 . . ?
Os1 N1 Os2 179.43(13) . . ?
C19 N4 C15 117.7(3) . . ?
C19 N4 Os2 121.0(2) . . ?
C15 N4 Os2 121.2(2) . . ?
C12 N3 C8 117.8(3) . . ?
C12 N3 Os1 120.6(3) . . ?
C8 N3 Os1 121.6(3) . . ?
C5 N2 C1 118.2(3) . . ?
C5 N2 Os1 121.7(3) . . ?
C1 N2 Os1 120.1(3) . . ?
N2 C1 C2 122.2(4) . . ?
N2 C1 H1 115.6(28) . . ?
C2 C1 H1 122.2(28) . . ?
C1 C2 C3 120.6(4) . . ?
C1 C2 H2 118.7(37) . . ?
C3 C2 H2 120.6(37) . . ?
C4 C3 C2 116.4(4) . . ?
C4 C3 C6 122.7(4) . . ?
C2 C3 C6 120.9(4) . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 117.1(29) . . ?
C3 C4 H4 122.5(29) . . ?
N2 C5 C4 122.4(4) . . ?
N2 C5 H5 117.3(27) . . ?
C4 C5 H5 120.4(27) . . ?
C3 C6 C7 114.8(4) . . ?
C3 C6 H6A 108.4(28) . . ?
C7 C6 H6A 114.4(28) . . ?
C3 C6 H6B 107.9(35) . . ?
C7 C6 H6B 108.7(35) . . ?
H6A C6 H6B 101.6(42) . . ?
C6 C7 H7A 109.3(25) . . ?
C6 C7 H7B 109.7(32) . . ?
H7A C7 H7B 108.6(40) . . ?
C6 C7 H7C 110.1(31) . . ?
H7A C7 H7C 107.5(40) . . ?
H7B C7 H7C 111.6(44) . . ?
N3 C8 C9 122.3(4) . . ?
N3 C8 H8 115.1(33) . . ?
C9 C8 H8 122.6(33) . . ?
C8 C9 C10 121.1(4) . . ?
C8 C9 H9 120.9(34) . . ?
C10 C9 H9 118.0(34) . . ?
C9 C10 C11 116.6(4) . . ?
C9 C10 C13 119.9(4) . . ?
C11 C10 C13 123.4(4) . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 117.0(32) . . ?
C10 C11 H11 122.9(32) . . ?
N3 C12 C11 122.1(4) . . ?
N3 C12 H12 117.2(26) . . ?
C11 C12 H12 120.7(26) . . ?
C14 C13 C10 117.7(5) . . ?
C14 C13 H13A 107.9(4) . . ?
C10 C13 H13A 107.9(3) . . ?
C14 C13 H13B 107.9(4) . . ?
C10 C13 H13B 107.9(3) . . ?
H13A C13 H13B 107.2 . . ?
C13 C14 H14A 109.5(3) . . ?
C13 C14 H14B 109.5(4) . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5(4) . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C16 122.3(3) . . ?
N4 C15 H15 115.2(25) . . ?
C16 C15 H15 122.5(25) . . ?
C15 C16 C17 120.9(4) . . ?
C15 C16 H16 115.4(30) . . ?
C17 C16 H16 123.6(30) . . ?
C16 C17 C18 116.2(3) . . ?
C16 C17 C20 121.8(4) . . ?
C18 C17 C20 122.0(4) . . ?
C19 C18 C17 121.1(4) . . ?
C19 C18 H18 119.4(26) . . ?
C17 C18 H18 119.5(26) . . ?
N4 C19 C18 121.8(3) . . ?
N4 C19 H19 116.2(22) . . ?
C18 C19 H19 122.0(22) . . ?
C17 C20 C21 111.5(4) . . ?
C17 C20 H20A 110.9(27) . . ?
C21 C20 H20A 111.8(27) . . ?
C17 C20 H20B 112.2(30) . . ?
C21 C20 H20B 111.9(30) . . ?
H20A C20 H20B 97.8(37) . . ?
C20 C21 H21C 108.9(27) . . ?
C20 C21 H21B 115.7(33) . . ?
H21C C21 H21B 112.8(42) . . ?
C20 C21 H21A 113.3(36) . . ?
H21C C21 H21A 107.2(44) . . ?
H21B C21 H21A 98.4(46) . . ?
C23 C22 C27 117.8(5) . . ?
C23 C22 C28 121.7(5) . . ?
C27 C22 C28 120.5(5) . . ?
C22 C23 C24 120.3(5) . . ?
C22 C23 H23 116.4(42) . . ?
C24 C23 H23 123.3(41) . . ?
C25 C24 C23 121.1(5) . . ?
C25 C24 H24 119.5(50) . . ?
C23 C24 H24 119.4(50) . . ?
C26 C25 C24 118.4(5) . . ?
C26 C25 H25 119.8(34) . . ?
C24 C25 H25 121.7(34) . . ?
C27 C26 C25 120.9(5) . . ?
C27 C26 H26 123.2(31) . . ?
C25 C26 H26 115.5(31) . . ?
C26 C27 C22 121.4(4) . . ?
C26 C27 H27 121.4(28) . . ?
C22 C27 H27 117.2(28) . . ?
C22 C28 H28A 106.3(43) . . ?
C22 C28 H28B 109.4(45) . . ?
H28A C28 H28B 119.8(65) . . ?
C22 C28 H28C 106.0(34) . . ?
H28A C28 H28C 106.8(53) . . ?
H28B C28 H28C 107.8(55) . . ?
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
Os1 N1 1.719(3) . ?
Os1 N3 2.102(3) . ?
Os1 N2 2.107(3) . ?
Os1 Cl3 2.3605(10) . ?
Os1 Cl2 2.3730(10) . ?
Os1 Cl1 2.4176(9) . ?
Os2 N1 1.895(3) 2_554 ?
Os2 N1 1.895(3) . ?
Os2 N4 2.104(3) 2_554 ?
Os2 N4 2.104(3) . ?
Os2 Cl5 2.3886(12) . ?
Os2 Cl4 2.3900(12) . ?
N4 C19 1.347(4) . ?
N4 C15 1.353(4) . ?
N3 C12 1.344(5) . ?
N3 C8 1.353(5) . ?
N2 C5 1.341(5) . ?
N2 C1 1.343(5) . ?
C1 C2 1.375(5) . ?
C1 H1 0.86(4) . ?
C2 C3 1.399(5) . ?
C2 H2 0.89(6) . ?
C3 C4 1.387(5) . ?
C3 C6 1.511(5) . ?
C4 C5 1.384(5) . ?
C4 H4 0.99(5) . ?
C5 H5 0.93(4) . ?
C6 C7 1.519(7) . ?
C6 H6A 0.92(5) . ?
C6 H6B 0.96(6) . ?
C7 H7A 1.05(5) . ?
C7 H7B 0.98(6) . ?
C7 H7C 0.96(5) . ?
C8 C9 1.362(6) . ?
C8 H8 0.93(5) . ?
C9 C10 1.382(6) . ?
C9 H9 0.87(5) . ?
C10 C11 1.392(6) . ?
C10 C13 1.508(6) . ?
C11 C12 1.385(6) . ?
C11 H11 0.81(4) . ?
C12 H12 0.95(4) . ?
C13 C14 1.450(7) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C16 1.381(5) . ?
C15 H15 0.95(4) . ?
C16 C17 1.385(5) . ?
C16 H16 0.97(5) . ?
C17 C18 1.389(5) . ?
C17 C20 1.504(5) . ?
C18 C19 1.386(5) . ?
C18 H18 0.89(4) . ?
C19 H19 0.95(4) . ?
C20 C21 1.530(7) . ?
C20 H20A 0.98(5) . ?
C20 H20B 1.00(5) . ?
C21 H21C 1.00(5) . ?
C21 H21B 0.97(6) . ?
C21 H21A 0.98(6) . ?
C22 C23 1.387(7) . ?
C22 C27 1.395(6) . ?
C22 C28 1.513(8) . ?
C23 C24 1.389(9) . ?
C23 H23 0.84(5) . ?
C24 C25 1.385(9) . ?
C24 H24 0.86(7) . ?
C25 C26 1.376(7) . ?
C25 H25 1.02(6) . ?
C26 C27 1.369(6) . ?
C26 H26 0.98(5) . ?
C27 H27 0.97(5) . ?
C28 H28A 0.92(7) . ?
C28 H28B 0.94(8) . ?
C28 H28C 1.05(6) . ?
