#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:48:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179491 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/88/4338860.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_4338860
loop_
_publ_author_name
'Gärtner, Martin'
'Görls, Helmar'
'Westerhausen, Matthias'
_publ_section_title
;
 Synthesis and molecular structures of phenylamides of magnesium, calcium,
 strontium, and barium--from molecular to polymeric structures.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7678
_journal_page_last               7683
_journal_paper_doi               10.1021/ic7010524
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C41 H58 Ba2 N4 O4.25'
_chemical_formula_weight         949.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.935(3)
_cell_angle_beta                 103.939(3)
_cell_angle_gamma                98.784(3)
_cell_formula_units_Z            2
_cell_length_a                   12.0064(7)
_cell_length_b                   14.4655(7)
_cell_length_c                   14.7707(9)
_cell_measurement_temperature    183(2)
_cell_volume                     2401.3(2)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15850
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.668
_exptl_absorpt_correction_T_max  0.8005
_exptl_absorpt_correction_T_min  0.7594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.476
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         10604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0559
_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)+(0.0819P)²+4.7363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1643
_reflns_number_gt                7254
_reflns_number_total             10604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7010524-file002.cif
_cod_data_source_block           FO3084
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338860
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba -0.11122(3) -0.11844(2) 0.53546(3) 0.03853(12) Uani 1 1 d . . .
Ba2 Ba -0.05061(3) 0.34870(2) 0.49923(3) 0.03975(13) Uani 1 1 d . . .
O1 O -0.2391(5) -0.0844(4) 0.6677(4) 0.0646(14) Uani 1 1 d . . .
O2 O -0.3193(4) -0.1081(3) 0.4131(4) 0.0532(12) Uani 1 1 d . B .
O3 O -0.2511(4) 0.3393(4) 0.3566(4) 0.0572(12) Uani 1 1 d . D .
N1 N 0.0004(5) -0.2291(3) 0.6489(4) 0.0433(12) Uani 1 1 d . . .
H1A H -0.0628 -0.2683 0.6583 0.052 Uiso 1 1 calc R . .
N2 N -0.0236(6) 0.0808(4) 0.5916(4) 0.0517(14) Uani 1 1 d . . .
H2B H 0.0269 0.0939 0.6529 0.062 Uiso 1 1 calc R . .
N3 N 0.1519(5) 0.2945(4) 0.5938(4) 0.0449(12) Uani 1 1 d . . .
H3B H 0.1464 0.2843 0.6532 0.054 Uiso 1 1 calc R . .
N4 N -0.1025(5) 0.5262(4) 0.5577(4) 0.0485(14) Uani 1 1 d . . .
H4B H -0.1803 0.5277 0.5301 0.058 Uiso 1 1 calc R . .
C1 C 0.0387(6) -0.1624(4) 0.7338(5) 0.0403(14) Uani 1 1 d . . .
C2 C 0.0157(7) -0.1786(5) 0.8199(5) 0.0531(17) Uani 1 1 d . . .
H2A H -0.0224 -0.2404 0.8220 0.064 Uiso 1 1 calc R . .
C3 C 0.0477(7) -0.1064(6) 0.9005(5) 0.064(2) Uani 1 1 d . . .
H3A H 0.0289 -0.1193 0.9566 0.077 Uiso 1 1 calc R . .
C4 C 0.1058(7) -0.0164(6) 0.9030(6) 0.065(2) Uani 1 1 d . . .
H4A H 0.1254 0.0329 0.9592 0.078 Uiso 1 1 calc R . .
C5 C 0.1348(7) 0.0006(5) 0.8222(6) 0.0597(19) Uani 1 1 d . . .
H5A H 0.1777 0.0617 0.8230 0.072 Uiso 1 1 calc R . .
C6 C 0.1019(6) -0.0709(5) 0.7390(5) 0.0480(16) Uani 1 1 d . . .
H6A H 0.1229 -0.0572 0.6840 0.058 Uiso 1 1 calc R . .
C7 C -0.0980(6) 0.1416(4) 0.5903(5) 0.0450(16) Uani 1 1 d . . .
C8 C -0.0889(7) 0.2206(4) 0.6663(5) 0.0538(18) Uani 1 1 d . . .
H8A H -0.0247 0.2323 0.7218 0.065 Uiso 1 1 calc R . .
C9 C -0.1669(9) 0.2802(5) 0.6640(7) 0.070(3) Uani 1 1 d . . .
H9A H -0.1561 0.3316 0.7170 0.084 Uiso 1 1 calc R . .
C10 C -0.2612(9) 0.2659(6) 0.5850(9) 0.082(3) Uani 1 1 d . . .
H10A H -0.3164 0.3066 0.5833 0.099 Uiso 1 1 calc R . .
C11 C -0.2748(7) 0.1905(7) 0.5067(8) 0.081(3) Uani 1 1 d . . .
H11A H -0.3394 0.1801 0.4518 0.097 Uiso 1 1 calc R . .
C12 C -0.1931(7) 0.1300(5) 0.5093(6) 0.059(2) Uani 1 1 d . . .
H12A H -0.2024 0.0804 0.4551 0.071 Uiso 1 1 calc R . .
C13 C 0.2654(6) 0.3324(4) 0.5990(6) 0.0518(17) Uani 1 1 d . . .
C14 C 0.3541(8) 0.3689(5) 0.6865(7) 0.078(3) Uani 1 1 d . . .
H14A H 0.3358 0.3669 0.7454 0.093 Uiso 1 1 calc R . .
C15 C 0.4674(10) 0.4077(7) 0.6867(11) 0.102(4) Uani 1 1 d . . .
H15A H 0.5256 0.4332 0.7458 0.122 Uiso 1 1 calc R . .
C16 C 0.4967(9) 0.4095(7) 0.6012(13) 0.109(5) Uani 1 1 d . . .
H16A H 0.5751 0.4345 0.6024 0.131 Uiso 1 1 calc R . .
C17 C 0.4135(8) 0.3755(6) 0.5160(9) 0.080(3) Uani 1 1 d . . .
H17A H 0.4335 0.3782 0.4580 0.096 Uiso 1 1 calc R . .
C18 C 0.2999(6) 0.3371(4) 0.5141(6) 0.0551(19) Uani 1 1 d . . .
H18A H 0.2431 0.3131 0.4540 0.066 Uiso 1 1 calc R . .
C19 C -0.0816(6) 0.5270(4) 0.6518(5) 0.0485(16) Uani 1 1 d . . .
C20 C 0.0274(8) 0.5150(5) 0.7029(6) 0.064(2) Uani 1 1 d . . .
H20A H 0.0862 0.5073 0.6708 0.076 Uiso 1 1 calc R . .
C21 C 0.0515(11) 0.5142(8) 0.7988(8) 0.100(4) Uani 1 1 d . . .
H21A H 0.1266 0.5058 0.8313 0.119 Uiso 1 1 calc R . .
C22 C -0.0302(15) 0.5250(9) 0.8482(8) 0.106(4) Uani 1 1 d . . .
H22A H -0.0134 0.5240 0.9142 0.128 Uiso 1 1 calc R . .
C23 C -0.1353(13) 0.5373(7) 0.7998(9) 0.100(4) Uani 1 1 d . . .
H23A H -0.1929 0.5438 0.8333 0.120 Uiso 1 1 calc R . .
C24 C -0.1643(8) 0.5410(5) 0.7048(6) 0.063(2) Uani 1 1 d . . .
H24A H -0.2386 0.5527 0.6750 0.076 Uiso 1 1 calc R . .
C25 C -0.3012(11) -0.1581(8) 0.7010(8) 0.098(4) Uani 1 1 d . . .
H25A H -0.2630 -0.2141 0.6987 0.118 Uiso 1 1 calc R . .
H25B H -0.3830 -0.1791 0.6603 0.118 Uiso 1 1 calc R . .
C26 C -0.2994(12) -0.1184(8) 0.7987(9) 0.119(5) Uani 1 1 d . . .
H26A H -0.3791 -0.1327 0.8071 0.143 Uiso 1 1 calc R . .
H26B H -0.2467 -0.1467 0.8437 0.143 Uiso 1 1 calc R . .
C27 C -0.2577(10) -0.0159(7) 0.8171(6) 0.080(3) Uani 1 1 d . . .
H27A H -0.2030 0.0080 0.8819 0.096 Uiso 1 1 calc R . .
H27B H -0.3240 0.0179 0.8118 0.096 Uiso 1 1 calc R . .
C28 C -0.1960(7) -0.0004(6) 0.7421(6) 0.0604(19) Uani 1 1 d . . .
H28A H -0.2135 0.0569 0.7178 0.072 Uiso 1 1 calc R . .
H28B H -0.1101 0.0087 0.7688 0.072 Uiso 1 1 calc R . .
C29 C -0.4260(7) -0.1089(8) 0.4401(7) 0.073(2) Uani 1 1 d . B .
H29A H -0.4151 -0.0567 0.4964 0.088 Uiso 1 1 calc R . .
H29B H -0.4524 -0.1709 0.4559 0.088 Uiso 1 1 calc R . .
C30 C -0.5114(9) -0.0947(9) 0.3570(8) 0.101(4) Uani 1 1 d . . .
H30A H -0.5031 -0.0260 0.3549 0.122 Uiso 0.50 1 calc PR A 1
H30B H -0.5926 -0.1203 0.3571 0.122 Uiso 0.50 1 calc PR A 1
H30C H -0.5379 -0.0338 0.3723 0.122 Uiso 0.50 1 d PR A 2
H30D H -0.5805 -0.1481 0.3351 0.122 Uiso 0.50 1 d PR A 2
C31 C -0.4796(16) -0.1501(14) 0.2756(13) 0.067(4) Uiso 0.50 1 d P B 1
H31A H -0.5100 -0.1296 0.2154 0.080 Uiso 0.50 1 calc PR B 1
H31B H -0.5084 -0.2199 0.2664 0.080 Uiso 0.50 1 calc PR B 1
C31A C -0.446(3) -0.091(3) 0.281(2) 0.147(12) Uiso 0.50 1 d P B 2
H31C H -0.4940 -0.1315 0.2190 0.177 Uiso 0.50 1 calc PR B 2
H31D H -0.4271 -0.0239 0.2728 0.177 Uiso 0.50 1 calc PR B 2
C32 C -0.3445(8) -0.1226(6) 0.3112(6) 0.066(2) Uani 1 1 d . . .
H32A H -0.3087 -0.1748 0.2850 0.080 Uiso 0.50 1 calc PR B 1
H32B H -0.3147 -0.0633 0.2922 0.080 Uiso 0.50 1 calc PR B 1
H32C H -0.2798 -0.0857 0.2932 0.080 Uiso 0.50 1 d PR B 2
H32D H -0.3539 -0.1914 0.2822 0.080 Uiso 0.50 1 d PR B 2
C33 C -0.3463(7) 0.3856(7) 0.3637(7) 0.075(2) Uani 1 1 d . D .
H33A H -0.3210 0.4558 0.3738 0.090 Uiso 1 1 calc R . .
H33B H -0.3757 0.3714 0.4179 0.090 Uiso 1 1 calc R . .
C34 C -0.4392(9) 0.3474(8) 0.2721(10) 0.116(5) Uani 1 1 d . . .
H34A H -0.4926 0.2893 0.2749 0.139 Uiso 0.50 1 calc PR C 1
H34B H -0.4855 0.3960 0.2551 0.139 Uiso 0.50 1 calc PR C 1
H34C H -0.5148 0.3238 0.2845 0.139 Uiso 0.50 1 d PR C 2
H34D H -0.4491 0.3991 0.2366 0.139 Uiso 0.50 1 d PR C 2
C35 C -0.3722(17) 0.3255(15) 0.2064(13) 0.071(5) Uiso 0.50 1 d P D 1
H35A H -0.3400 0.3841 0.1874 0.085 Uiso 0.50 1 calc PR D 1
H35B H -0.4209 0.2782 0.1483 0.085 Uiso 0.50 1 calc PR D 1
C35A C -0.404(2) 0.268(2) 0.2144(19) 0.113(8) Uiso 0.50 1 d P D 2
H35C H -0.4209 0.2716 0.1463 0.136 Uiso 0.50 1 calc PR D 2
H35D H -0.4448 0.2044 0.2191 0.136 Uiso 0.50 1 calc PR D 2
C36 C -0.2751(8) 0.2846(8) 0.2603(7) 0.083(3) Uani 1 1 d . . .
H36A H -0.3010 0.2154 0.2563 0.100 Uiso 0.50 1 calc PR D 1
H36B H -0.2053 0.2943 0.2357 0.100 Uiso 0.50 1 calc PR D 1
H36C H -0.2500 0.2226 0.2608 0.100 Uiso 0.50 1 d PR D 2
H36D H -0.2314 0.3204 0.2239 0.100 Uiso 0.50 1 d PR D 2
O1TA O -0.3777(12) 0.2514(10) 0.9677(10) 0.087(4) Uiso 0.50 1 d P . .
C1TA C -0.2694(17) 0.2278(14) 0.9871(14) 0.078(5) Uiso 0.50 1 d P . .
H1TA H -0.2772 0.1573 0.9741 0.094 Uiso 0.50 1 calc PR . .
H1TB H -0.2257 0.2546 1.0549 0.094 Uiso 0.50 1 calc PR . .
C2TA C -0.2079(16) 0.2696(13) 0.9232(13) 0.074(5) Uiso 0.50 1 d P . .
H2TA H -0.1239 0.2951 0.9563 0.088 Uiso 0.50 1 calc PR . .
H2TB H -0.2149 0.2211 0.8648 0.088 Uiso 0.50 1 calc PR . .
C3TA C -0.2669(16) 0.3455(13) 0.9000(13) 0.074(5) Uiso 0.50 1 d P . .
H3TA H -0.2122 0.4085 0.9239 0.088 Uiso 0.50 1 calc PR . .
H3TB H -0.2995 0.3356 0.8300 0.088 Uiso 0.50 1 calc PR . .
C4TA C -0.3547(11) 0.3414(8) 0.9441(9) 0.094(6) Uiso 0.50 1 d P . .
H4TA H -0.4266 0.3520 0.9012 0.113 Uiso 0.50 1 calc PR . .
H4TB H -0.3316 0.3927 1.0029 0.113 Uiso 0.50 1 calc PR . .
O1TB O 0.3197(11) 0.3151(8) 1.0241(9) 0.225(13) Uiso 0.50 1 d PR . .
C1TB C 0.3276(11) 0.3147(8) 0.9297(9) 0.177(14) Uiso 0.50 1 d PR . .
H1TC H 0.3590 0.3803 0.9243 0.212 Uiso 0.50 1 calc PR . .
H1TD H 0.3811 0.2727 0.9135 0.212 Uiso 0.50 1 calc PR . .
C2TB C 0.2135(11) 0.2801(8) 0.8663(9) 0.100(7) Uiso 0.50 1 d PR . .
H2TC H 0.1901 0.3292 0.8306 0.121 Uiso 0.50 1 calc PR . .
H2TD H 0.2122 0.2216 0.8198 0.121 Uiso 0.50 1 calc PR . .
C3TB C 0.1349(11) 0.2592(8) 0.9216(9) 0.145(11) Uiso 0.50 1 d PR . .
H3TC H 0.0960 0.1907 0.9015 0.174 Uiso 0.50 1 calc PR . .
H3TD H 0.0738 0.2983 0.9123 0.174 Uiso 0.50 1 calc PR . .
C4TB C 0.2005(11) 0.2809(8) 1.0191(9) 0.120(8) Uiso 0.50 1 d PR . .
H4TC H 0.1709 0.3303 1.0566 0.144 Uiso 0.50 1 calc PR . .
H4TD H 0.1930 0.2227 1.0458 0.144 Uiso 0.50 1 calc PR . .
O1TC O -0.500(3) 0.095(3) 1.068(3) 0.121(11) Uiso 0.25 1 d P . .
C1TC C -0.446(2) 0.0313(16) 1.0763(15) 0.091(6) Uiso 0.50 1 d P . .
H1TE H -0.4680 0.0052 1.1287 0.109 Uiso 0.50 1 calc PR . .
H1TF H -0.3634 0.0658 1.1036 0.109 Uiso 0.50 1 calc PR . .
C2TC C -0.5618(16) 0.0529(13) 0.9895(13) 0.069(4) Uiso 0.50 1 d P . .
H2TE H -0.5654 0.1029 0.9514 0.083 Uiso 0.50 1 calc PR . .
H2TF H -0.6409 0.0372 0.9987 0.083 Uiso 0.50 1 calc PR . .
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'
Ba Ba -0.3244 2.2819 '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
O2 Ba1 N1 144.62(15) . .
O2 Ba1 O1 80.88(16) . .
N1 Ba1 O1 87.53(17) . .
O2 Ba1 N3 80.87(15) . 2_556
N1 Ba1 N3 77.74(16) . 2_556
O1 Ba1 N3 122.97(16) . 2_556
O2 Ba1 N2 95.84(17) . .
N1 Ba1 N2 116.21(17) . .
O1 Ba1 N2 84.20(16) . .
N3 Ba1 N2 151.18(16) 2_556 .
O2 Ba1 N2 94.48(17) . 2_556
N1 Ba1 N2 106.98(17) . 2_556
O1 Ba1 N2 159.14(16) . 2_556
N3 Ba1 N2 75.72(15) 2_556 2_556
N2 Ba1 N2 76.01(17) . 2_556
O2 Ba1 C1 151.50(15) . .
N1 Ba1 C1 24.55(15) . .
O1 Ba1 C1 73.66(16) . .
N3 Ba1 C1 102.29(15) 2_556 .
N2 Ba1 C1 94.15(17) . .
N2 Ba1 C1 113.84(17) 2_556 .
O2 Ba1 C6 157.40(16) . .
N1 Ba1 C6 45.38(16) . .
O1 Ba1 C6 79.61(17) . .
N3 Ba1 C6 119.61(16) 2_556 .
N2 Ba1 C6 70.94(18) . .
N2 Ba1 C6 99.70(18) 2_556 .
C1 Ba1 C6 24.48(15) . .
O2 Ba1 C13 66.42(15) . 2_556
N1 Ba1 C13 83.45(16) . 2_556
O1 Ba1 C13 101.09(18) . 2_556
N3 Ba1 C13 23.45(17) 2_556 2_556
N2 Ba1 C13 160.02(18) . 2_556
N2 Ba1 C13 95.51(18) 2_556 2_556
C1 Ba1 C13 105.83(16) . 2_556
C6 Ba1 C13 128.83(17) . 2_556
O2 Ba1 Ba2 123.32(10) . 2_556
N1 Ba1 Ba2 42.33(11) . 2_556
O1 Ba1 Ba2 124.42(12) . 2_556
N3 Ba1 Ba2 42.45(11) 2_556 2_556
N2 Ba1 Ba2 132.39(12) . 2_556
N2 Ba1 Ba2 75.07(11) 2_556 2_556
C1 Ba1 Ba2 64.99(11) . 2_556
C6 Ba1 Ba2 77.67(12) . 2_556
C13 Ba1 Ba2 59.71(12) 2_556 2_556
O2 Ba1 Ba1 96.55(10) . 2_556
N1 Ba1 Ba1 117.73(11) . 2_556
O1 Ba1 Ba1 122.01(12) . 2_556
N3 Ba1 Ba1 113.47(11) 2_556 2_556
N2 Ba1 Ba1 38.09(11) . 2_556
N2 Ba1 Ba1 37.93(11) 2_556 2_556
C1 Ba1 Ba1 107.62(11) . 2_556
C6 Ba1 Ba1 84.28(12) . 2_556
C13 Ba1 Ba1 131.02(14) 2_556 2_556
Ba2 Ba1 Ba1 105.261(13) 2_556 2_556
O3 Ba2 N4 98.40(17) . 2_566
O3 Ba2 N4 79.49(17) . .
N4 Ba2 N4 76.27(18) 2_566 .
O3 Ba2 N1 81.56(15) . 2_556
N4 Ba2 N1 77.56(15) 2_566 2_556
N4 Ba2 N1 144.84(16) . 2_556
O3 Ba2 N3 157.80(15) . .
N4 Ba2 N3 84.42(16) 2_566 .
N4 Ba2 N3 122.33(17) . .
N1 Ba2 N3 77.55(16) 2_556 .
O3 Ba2 C19 97.42(17) . .
N4 Ba2 C19 89.60(16) 2_566 .
N4 Ba2 C19 24.27(17) . .
N1 Ba2 C19 166.78(15) 2_556 .
N3 Ba2 C19 104.63(18) . .
O3 Ba2 C10 76.2(3) . .
N4 Ba2 C10 161.1(2) 2_566 .
N4 Ba2 C10 84.9(2) . .
N1 Ba2 C10 118.8(2) 2_556 .
N3 Ba2 C10 107.5(2) . .
C19 Ba2 C10 73.4(2) . .
O3 Ba2 C11 67.14(19) . .
N4 Ba2 C11 164.5(2) 2_566 .
N4 Ba2 C11 105.2(2) . .
N1 Ba2 C11 94.2(2) 2_556 .
N3 Ba2 C11 106.81(19) . .
C19 Ba2 C11 97.6(2) . .
C10 Ba2 C11 24.8(2) . .
O3 Ba2 C9 100.3(2) . .
N4 Ba2 C9 151.5(2) 2_566 .
N4 Ba2 C9 86.20(17) . .
N1 Ba2 C9 126.37(17) 2_556 .
N3 Ba2 C9 86.3(2) . .
C19 Ba2 C9 66.84(18) . .
C10 Ba2 C9 24.2(2) . .
C11 Ba2 C9 42.7(3) . .
O3 Ba2 C20 121.76(19) . .
N4 Ba2 C20 84.54(18) 2_566 .
N4 Ba2 C20 44.49(19) . .
N1 Ba2 C20 152.7(2) 2_556 .
N3 Ba2 C20 80.37(19) . .
C19 Ba2 C20 24.4(2) . .
C10 Ba2 C20 83.1(3) . .
C11 Ba2 C20 107.5(3) . .
C9 Ba2 C20 67.3(2) . .
O3 Ba2 C12 83.21(18) . .
N4 Ba2 C12 155.54(18) 2_566 .
N4 Ba2 C12 127.66(18) . .
N1 Ba2 C12 78.56(17) 2_556 .
N3 Ba2 C12 85.37(18) . .
C19 Ba2 C12 114.50(18) . .
C10 Ba2 C12 42.9(2) . .
C11 Ba2 C12 24.2(2) . .
C9 Ba2 C12 49.1(2) . .
C20 Ba2 C12 115.51(18) . .
O3 Ba2 C8 114.86(18) . .
N4 Ba2 C8 146.67(19) 2_566 .
N4 Ba2 C8 106.51(16) . .
N1 Ba2 C8 108.28(15) 2_556 .
N3 Ba2 C8 65.77(18) . .
C19 Ba2 C8 84.19(16) . .
C10 Ba2 C8 41.7(2) . .
C11 Ba2 C8 48.4(2) . .
C9 Ba2 C8 23.42(19) . .
C20 Ba2 C8 76.38(17) . .
C12 Ba2 C8 41.10(18) . .
C28 O1 C25 109.5(6) . .
C28 O1 Ba1 118.0(4) . .
C25 O1 Ba1 124.1(5) . .
C29 O2 C32 109.3(6) . .
C29 O2 Ba1 123.5(4) . .
C32 O2 Ba1 125.8(4) . .
C33 O3 C36 108.8(6) . .
C33 O3 Ba2 127.4(5) . .
C36 O3 Ba2 123.8(4) . .
C1 N1 Ba1 98.5(3) . .
C1 N1 Ba2 149.6(4) . 2_556
Ba1 N1 Ba2 95.75(17) . 2_556
C1 N1 H1A 101.6 . .
Ba1 N1 H1A 101.6 . .
Ba2 N1 H1A 101.6 2_556 .
C7 N2 Ba1 120.1(4) . .
C7 N2 Ba1 108.1(4) . 2_556
Ba1 N2 Ba1 103.99(17) . 2_556
C7 N2 H2B 108.0 . .
Ba1 N2 H2B 108.0 . .
Ba1 N2 H2B 108.0 2_556 .
C13 N3 Ba2 127.5(4) . .
C13 N3 Ba1 101.8(4) . 2_556
Ba2 N3 Ba1 94.89(17) . 2_556
C13 N3 H3B 110.0 . .
Ba2 N3 H3B 110.0 . .
Ba1 N3 H3B 110.0 2_556 .
C19 N4 Ba2 118.2(4) . 2_566
C19 N4 Ba2 97.9(4) . .
Ba2 N4 Ba2 103.73(18) 2_566 .
C19 N4 H4B 111.9 . .
Ba2 N4 H4B 111.9 2_566 .
Ba2 N4 H4B 111.9 . .
N1 C1 C6 120.7(6) . .
N1 C1 C2 123.8(6) . .
C6 C1 C2 115.4(6) . .
N1 C1 Ba1 56.9(3) . .
C6 C1 Ba1 80.4(4) . .
C2 C1 Ba1 135.9(5) . .
C3 C2 C1 121.1(7) . .
C3 C2 H2A 119.4 . .
C1 C2 H2A 119.4 . .
C4 C3 C2 122.3(7) . .
C4 C3 H3A 118.8 . .
C2 C3 H3A 118.8 . .
C3 C4 C5 118.2(7) . .
C3 C4 H4A 120.9 . .
C5 C4 H4A 120.9 . .
C4 C5 C6 120.6(7) . .
C4 C5 H5A 119.7 . .
C6 C5 H5A 119.7 . .
C5 C6 C1 122.2(7) . .
C5 C6 Ba1 134.4(5) . .
C1 C6 Ba1 75.2(4) . .
C5 C6 H6A 118.9 . .
C1 C6 H6A 118.9 . .
Ba1 C6 H6A 62.7 . .
N2 C7 C12 120.0(6) . .
N2 C7 C8 125.0(7) . .
C12 C7 C8 115.0(7) . .
C9 C8 C7 123.9(8) . .
C9 C8 Ba2 74.0(4) . .
C7 C8 Ba2 82.4(4) . .
C9 C8 H8A 118.0 . .
C7 C8 H8A 118.0 . .
Ba2 C8 H8A 115.7 . .
C8 C9 C10 120.0(8) . .
C8 C9 Ba2 82.6(4) . .
C10 C9 Ba2 75.8(5) . .
C8 C9 H9A 120.0 . .
C10 C9 H9A 120.0 . .
Ba2 C9 H9A 112.0 . .
C9 C10 C11 119.2(9) . .
C9 C10 Ba2 79.9(5) . .
C11 C10 Ba2 79.3(5) . .
C9 C10 H10A 120.4 . .
C11 C10 H10A 120.4 . .
Ba2 C10 H10A 110.9 . .
C10 C11 C12 120.4(9) . .
C10 C11 Ba2 75.9(5) . .
C12 C11 Ba2 82.3(4) . .
C10 C11 H11A 119.8 . .
C12 C11 H11A 119.8 . .
Ba2 C11 H11A 112.3 . .
C7 C12 C11 121.4(8) . .
C7 C12 Ba2 82.7(3) . .
C11 C12 Ba2 73.5(4) . .
C7 C12 H12A 119.3 . .
C11 C12 H12A 119.3 . .
Ba2 C12 H12A 114.8 . .
N3 C13 C14 123.4(8) . .
N3 C13 C18 120.2(7) . .
C14 C13 C18 116.4(7) . .
N3 C13 Ba1 54.7(3) . 2_556
C14 C13 Ba1 138.3(5) . 2_556
C18 C13 Ba1 81.4(4) . 2_556
C15 C14 C13 120.4(11) . .
C15 C14 H14A 119.8 . .
C13 C14 H14A 119.8 . .
C14 C15 C16 120.8(10) . .
C14 C15 H15A 119.6 . .
C16 C15 H15A 119.6 . .
C17 C16 C15 120.3(10) . .
C17 C16 H16A 119.9 . .
C15 C16 H16A 119.9 . .
C16 C17 C18 120.0(11) . .
C16 C17 H17A 120.0 . .
C18 C17 H17A 120.0 . .
C17 C18 C13 122.2(9) . .
C17 C18 H18A 118.9 . .
C13 C18 H18A 118.9 . .
N4 C19 C20 119.8(6) . .
N4 C19 C24 123.9(7) . .
C20 C19 C24 116.3(8) . .
N4 C19 Ba2 57.8(3) . .
C20 C19 Ba2 81.5(4) . .
C24 C19 Ba2 134.5(5) . .
C21 C20 C19 121.5(9) . .
C21 C20 Ba2 135.5(6) . .
C19 C20 Ba2 74.1(4) . .
C21 C20 H20A 119.3 . .
C19 C20 H20A 119.3 . .
Ba2 C20 H20A 63.3 . .
C22 C21 C20 121.5(12) . .
C22 C21 H21A 119.2 . .
C20 C21 H21A 119.2 . .
C23 C22 C21 117.5(10) . .
C23 C22 H22A 121.3 . .
C21 C22 H22A 121.3 . .
C22 C23 C24 124.0(10) . .
C22 C23 H23A 118.0 . .
C24 C23 H23A 118.0 . .
C23 C24 C19 119.1(10) . .
C23 C24 H24A 120.4 . .
C19 C24 H24A 120.4 . .
O1 C25 C26 107.5(8) . .
O1 C25 H25A 110.2 . .
C26 C25 H25A 110.2 . .
O1 C25 H25B 110.2 . .
C26 C25 H25B 110.2 . .
H25A C25 H25B 108.5 . .
C27 C26 C25 107.5(8) . .
C27 C26 H26A 110.2 . .
C25 C26 H26A 110.2 . .
C27 C26 H26B 110.2 . .
C25 C26 H26B 110.2 . .
H26A C26 H26B 108.5 . .
C26 C27 C28 105.4(7) . .
C26 C27 H27A 110.7 . .
C28 C27 H27A 110.7 . .
C26 C27 H27B 110.7 . .
C28 C27 H27B 110.7 . .
H27A C27 H27B 108.8 . .
O1 C28 C27 105.9(6) . .
O1 C28 H28A 110.6 . .
C27 C28 H28A 110.6 . .
O1 C28 H28B 110.6 . .
C27 C28 H28B 110.6 . .
H28A C28 H28B 108.7 . .
O2 C29 C30 105.6(7) . .
O2 C29 H29A 110.6 . .
C30 C29 H29A 110.6 . .
O2 C29 H29B 110.6 . .
C30 C29 H29B 110.6 . .
H29A C29 H29B 108.8 . .
C29 C30 C31 102.4(10) . .
C29 C30 C31A 104.9(15) . .
C31 C30 C31A 33.9(14) . .
C29 C30 H30A 111.3 . .
C31 C30 H30A 111.3 . .
C31A C30 H30A 79.4 . .
C29 C30 H30B 111.3 . .
C31 C30 H30B 111.3 . .
C31A C30 H30B 135.6 . .
H30A C30 H30B 109.2 . .
C29 C30 H30C 110.9 . .
C31 C30 H30C 137.7 . .
C31A C30 H30C 110.1 . .
H30A C30 H30C 32.2 . .
H30B C30 H30C 80.3 . .
C29 C30 H30D 110.8 . .
C31 C30 H30D 81.4 . .
C31A C30 H30D 111.3 . .
H30A C30 H30D 131.7 . .
H30B C30 H30D 31.3 . .
H30C C30 H30D 108.8 . .
C30 C31 C32 100.5(12) . .
C30 C31 H31A 111.7 . .
C32 C31 H31A 111.7 . .
C30 C31 H31B 111.7 . .
C32 C31 H31B 111.7 . .
H31A C31 H31B 109.4 . .
C32 C31A C30 107(2) . .
C32 C31A H31C 110.2 . .
C30 C31A H31C 110.2 . .
C32 C31A H31D 110.2 . .
C30 C31A H31D 110.2 . .
H31C C31A H31D 108.5 . .
C31A C32 O2 106.4(16) . .
C31A C32 C31 34.4(15) . .
O2 C32 C31 104.2(9) . .
C31A C32 H32A 135.4 . .
O2 C32 H32A 110.9 . .
C31 C32 H32A 110.9 . .
C31A C32 H32B 78.6 . .
O2 C32 H32B 110.9 . .
C31 C32 H32B 110.9 . .
H32A C32 H32B 108.9 . .
C31A C32 H32C 110.1 . .
O2 C32 H32C 110.3 . .
C31 C32 H32C 137.6 . .
H32A C32 H32C 79.0 . .
H32B C32 H32C 33.2 . .
C31A C32 H32D 111.2 . .
O2 C32 H32D 110.3 . .
C31 C32 H32D 80.6 . .
H32A C32 H32D 32.1 . .
H32B C32 H32D 132.4 . .
H32C C32 H32D 108.6 . .
O3 C33 C34 106.5(8) . .
O3 C33 H33A 110.4 . .
C34 C33 H33A 110.4 . .
O3 C33 H33B 110.4 . .
C34 C33 H33B 110.4 . .
H33A C33 H33B 108.6 . .
C35 C34 C33 101.9(11) . .
C35 C34 C35A 36.1(11) . .
C33 C34 C35A 109.0(13) . .
C35 C34 H34A 111.4 . .
C33 C34 H34A 111.4 . .
C35A C34 H34A 76.1 . .
C35 C34 H34B 111.4 . .
C33 C34 H34B 111.4 . .
C35A C34 H34B 133.2 . .
H34A C34 H34B 109.2 . .
C35 C34 H34C 140.9 . .
C33 C34 H34C 110.3 . .
C35A C34 H34C 109.8 . .
H34A C34 H34C 36.0 . .
H34B C34 H34C 77.1 . .
C35 C34 H34D 79.8 . .
C33 C34 H34D 109.5 . .
C35A C34 H34D 109.8 . .
H34A C34 H34D 133.7 . .
H34B C34 H34D 33.3 . .
H34C C34 H34D 108.4 . .
C34 C35 C36 104.7(13) . .
C34 C35 H34D 37.9 . .
C36 C35 H34D 134.4 . .
C34 C35 H35A 110.8 . .
C36 C35 H35A 110.8 . .
H34D C35 H35A 76.9 . .
C34 C35 H35B 110.8 . .
C36 C35 H35B 110.8 . .
H34D C35 H35B 108.2 . .
H35A C35 H35B 108.9 . .
C34 C35A C36 102.1(17) . .
C34 C35A H35C 111.3 . .
C36 C35A H35C 111.3 . .
C34 C35A H35D 111.3 . .
C36 C35A H35D 111.3 . .
H35C C35A H35D 109.2 . .
O3 C36 C35A 108.2(12) . .
O3 C36 C35 102.4(10) . .
C35A C36 C35 35.1(11) . .
O3 C36 H36A 111.3 . .
C35A C36 H36A 77.2 . .
C35 C36 H36A 111.3 . .
O3 C36 H36B 111.3 . .
C35A C36 H36B 133.5 . .
C35 C36 H36B 111.3 . .
H36A C36 H36B 109.2 . .
O3 C36 H36C 110.2 . .
C35A C36 H36C 109.9 . .
C35 C36 H36C 139.8 . .
H36A C36 H36C 34.7 . .
H36B C36 H36C 78.2 . .
O3 C36 H36D 109.9 . .
C35A C36 H36D 110.2 . .
C35 C36 H36D 80.6 . .
H36A C36 H36D 132.9 . .
H36B C36 H36D 32.3 . .
H36C C36 H36D 108.4 . .
C1TA O1TA C4TA 102.7(13) . .
O1TA C1TA C2TA 106.0(15) . .
O1TA C1TA H1TA 110.5 . .
C2TA C1TA H1TA 110.5 . .
O1TA C1TA H1TB 110.5 . .
C2TA C1TA H1TB 110.5 . .
H1TA C1TA H1TB 108.7 . .
C3TA C2TA C1TA 104.1(16) . .
C3TA C2TA H2TA 110.9 . .
C1TA C2TA H2TA 110.9 . .
C3TA C2TA H2TB 110.9 . .
C1TA C2TA H2TB 110.9 . .
H2TA C2TA H2TB 109.0 . .
C4TA C3TA C2TA 105.5(15) . .
C4TA C3TA H3TA 110.6 . .
C2TA C3TA H3TA 110.6 . .
C4TA C3TA H3TB 110.6 . .
C2TA C3TA H3TB 110.6 . .
H3TA C3TA H3TB 108.8 . .
C3TA C4TA O1TA 110.3(13) . .
C3TA C4TA H4TA 109.6 . .
O1TA C4TA H4TA 109.6 . .
C3TA C4TA H4TB 109.6 . .
O1TA C4TA H4TB 109.6 . .
H4TA C4TA H4TB 108.1 . .
C4TB O1TB C1TB 108.0 . .
C2TB C1TB O1TB 108.0 . .
C2TB C1TB H1TC 110.1 . .
O1TB C1TB H1TC 110.1 . .
C2TB C1TB H1TD 110.1 . .
O1TB C1TB H1TD 110.1 . .
H1TC C1TB H1TD 108.4 . .
C3TB C2TB C1TB 108.0 . .
C3TB C2TB H2TC 110.1 . .
C1TB C2TB H2TC 110.1 . .
C3TB C2TB H2TD 110.1 . .
C1TB C2TB H2TD 110.1 . .
H2TC C2TB H2TD 108.4 . .
C2TB C3TB C4TB 108.0 . .
C2TB C3TB H3TC 110.1 . .
C4TB C3TB H3TC 110.1 . .
C2TB C3TB H3TD 110.1 . .
C4TB C3TB H3TD 110.1 . .
H3TC C3TB H3TD 108.4 . .
O1TB C4TB C3TB 108.0 . .
O1TB C4TB H4TC 110.1 . .
C3TB C4TB H4TC 110.1 . .
O1TB C4TB H4TD 110.1 . .
C3TB C4TB H4TD 110.1 . .
H4TC C4TB H4TD 108.4 . .
C2TC O1TC C1TC 92(3) . .
O1TC C1TC C2TC 134(3) . 2_457
O1TC C1TC H1TE 103.7 . .
C2TC C1TC H1TE 103.7 2_457 .
O1TC C1TC H1TF 103.7 . .
C2TC C1TC H1TF 103.7 2_457 .
H1TE C1TC H1TF 105.3 . .
O1TC C2TC C1TC 132(2) . 2_457
O1TC C2TC H2TE 104.2 . .
C1TC C2TC H2TE 104.2 2_457 .
O1TC C2TC H2TF 104.2 . .
C1TC C2TC H2TF 104.2 2_457 .
H2TE C2TC H2TF 105.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O2 2.750(5) .
Ba1 N1 2.768(5) .
Ba1 O1 2.785(5) .
Ba1 N3 2.804(5) 2_556
Ba1 N2 2.816(5) .
Ba1 N2 2.826(5) 2_556
Ba1 C1 3.267(6) .
Ba1 C6 3.332(7) .
Ba1 C13 3.362(6) 2_556
Ba1 Ba2 4.1231(5) 2_556
Ba1 Ba1 4.4457(7) 2_556
Ba2 O3 2.758(5) .
Ba2 N4 2.760(5) 2_566
Ba2 N4 2.777(5) .
Ba2 N1 2.791(5) 2_556
Ba2 N3 2.793(6) .
Ba2 C19 3.250(7) .
Ba2 C10 3.251(8) .
Ba2 C11 3.293(7) .
Ba2 C9 3.302(8) .
Ba2 C20 3.343(8) .
Ba2 C12 3.404(6) .
Ba2 C8 3.406(7) .
O1 C28 1.423(9) .
O1 C25 1.432(10) .
O2 C29 1.429(9) .
O2 C32 1.434(10) .
O3 C33 1.427(9) .
O3 C36 1.441(10) .
N1 C1 1.373(8) .
N1 Ba2 2.791(5) 2_556
N1 H1A 0.9300 .
N2 C7 1.345(8) .
N2 Ba1 2.826(5) 2_556
N2 H2B 0.9300 .
N3 C13 1.367(9) .
N3 Ba1 2.804(5) 2_556
N3 H3B 0.9300 .
N4 C19 1.349(9) .
N4 Ba2 2.760(5) 2_566
N4 H4B 0.9300 .
C1 C6 1.400(9) .
C1 C2 1.415(9) .
C2 C3 1.372(10) .
C2 H2A 0.9500 .
C3 C4 1.370(11) .
C3 H3A 0.9500 .
C4 C5 1.372(11) .
C4 H4A 0.9500 .
C5 C6 1.392(10) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 C12 1.406(10) .
C7 C8 1.427(9) .
C8 C9 1.365(11) .
C8 H8A 0.9500 .
C9 C10 1.377(14) .
C9 H9A 0.9500 .
C10 C11 1.405(14) .
C10 H10A 0.9500 .
C11 C12 1.408(13) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C14 1.419(11) .
C13 C18 1.422(11) .
C13 Ba1 3.362(6) 2_556
C14 C15 1.390(15) .
C14 H14A 0.9500 .
C15 C16 1.393(18) .
C15 H15A 0.9500 .
C16 C17 1.362(17) .
C16 H16A 0.9500 .
C17 C18 1.383(10) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C20 1.397(11) .
C19 C24 1.421(10) .
C20 C21 1.378(13) .
C20 H20A 0.9500 .
C21 C22 1.369(17) .
C21 H21A 0.9500 .
C22 C23 1.347(17) .
C22 H22A 0.9500 .
C23 C24 1.374(15) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C25 C26 1.452(13) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.447(13) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.501(11) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.465(12) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.49(2) .
C30 C31A 1.52(3) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30 H30C 0.9900 .
C30 H30D 0.9900 .
C31 C32 1.55(2) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31A C32 1.37(3) .
C31A H31C 0.9900 .
C31A H31D 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 H32C 0.9900 .
C32 H32D 0.9900 .
C33 C34 1.485(14) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.43(2) .
C34 C35A 1.49(3) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 H34C 0.9900 .
C34 H34D 0.9901 .
C35 C36 1.51(2) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35A C36 1.50(3) .
C35A H35C 0.9900 .
C35A H35D 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C36 H36C 0.9899 .
C36 H36D 0.9900 .
O1TA C1TA 1.37(2) .
O1TA C4TA 1.409(16) .
C1TA C2TA 1.48(2) .
C1TA H1TA 0.9900 .
C1TA H1TB 0.9900 .
C2TA C3TA 1.44(2) .
C2TA H2TA 0.9900 .
C2TA H2TB 0.9900 .
C3TA C4TA 1.37(2) .
C3TA H3TA 0.9900 .
C3TA H3TB 0.9900 .
C4TA H4TA 0.9900 .
C4TA H4TB 0.9900 .
O1TB C4TB 1.4200 .
O1TB C1TB 1.4201 .
C1TB C2TB 1.4200 .
C1TB H1TC 0.9900 .
C1TB H1TD 0.9900 .
C2TB C3TB 1.4200 .
C2TB H2TC 0.9900 .
C2TB H2TD 0.9900 .
C3TB C4TB 1.4201 .
C3TB H3TC 0.9900 .
C3TB H3TD 0.9900 .
C4TB H4TC 0.9900 .
C4TB H4TD 0.9900 .
O1TC C2TC 1.22(4) .
O1TC C1TC 1.22(4) .
C1TC C2TC 1.45(3) 2_457
C1TC H1TE 0.9900 .
C1TC H1TF 0.9900 .
C2TC C1TC 1.45(3) 2_457
C2TC H2TE 0.9900 .
C2TC H2TF 0.9900 .
