#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:27:13 +0100 (vie 25 de mar de 2016) $
#$Revision: 179750 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/46/7004657.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_7004657
loop_
_publ_author_name
'Orzechowski, Lars'
'Piesik, Dirk F.-J.'
'Ruspic, Christian'
'Harder, Sjoerd'
_publ_section_title
;
 Superbulky metallocene complexes of the heavier alkaline-earth metals
 strontium and barium
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              4742
_journal_page_last               4746
_journal_paper_doi               10.1039/b809872g
_journal_year                    2008
_chemical_formula_sum            'C110 H130 Ba'
_chemical_formula_weight         1589.48
_chemical_name_common            ((4-nBu-C6H4)5Cp)2Ba
_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                116.564(2)
_cell_angle_beta                 97.760(3)
_cell_angle_gamma                94.743(3)
_cell_formula_units_Z            1
_cell_length_a                   13.2098(13)
_cell_length_b                   13.8554(7)
_cell_length_c                   14.2609(7)
_cell_measurement_temperature    203(2)
_cell_volume                     2282.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23991
_diffrn_reflns_theta_full        25.55
_diffrn_reflns_theta_max         25.55
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.9098
_exptl_absorpt_correction_T_min  0.8307
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         8405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0386
_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)+(0.0441P)²+0.6454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                6854
_reflns_number_total             8405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809872g.txt
_cod_data_source_block           hasj106
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004657
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 0.5000 0.0000 0.5000 0.05558(10) Uani 1 2 d S . .
C1 C 0.47300(17) -0.30104(17) 0.37823(16) 0.0341(5) Uani 1 1 d . . .
C2 C 0.5042(2) -0.38779(19) 0.39327(19) 0.0436(6) Uani 1 1 d . . .
C3 C 0.4334(2) -0.4607(2) 0.4027(2) 0.0512(7) Uani 1 1 d . . .
C4 C 0.3291(2) -0.45244(19) 0.39726(19) 0.0487(6) Uani 1 1 d . . .
C5 C 0.2976(2) -0.3671(2) 0.38078(19) 0.0442(6) Uani 1 1 d . . .
C6 C 0.36785(18) -0.29316(18) 0.37178(17) 0.0365(5) Uani 1 1 d . . .
C7 C 0.2528(3) -0.5326(2) 0.4090(2) 0.0704(9) Uani 1 1 d . . .
H7A H 0.2835 -0.5985 0.3957 0.091 Uiso 1 1 calc R . .
H7B H 0.1905 -0.5541 0.3538 0.091 Uiso 1 1 calc R . .
C8 C 0.2202(3) -0.4895(3) 0.5187(3) 0.0788(10) Uani 1 1 d . . .
H8A H 0.1874 -0.5519 0.5248 0.102 Uiso 1 1 calc R . .
H8B H 0.2828 -0.4561 0.5744 0.102 Uiso 1 1 calc R . .
C9 C 0.1481(3) -0.4081(3) 0.5403(3) 0.0873(11) Uani 1 1 d . . .
H9A H 0.0873 -0.4386 0.4822 0.113 Uiso 1 1 calc R . .
H9B H 0.1827 -0.3422 0.5413 0.113 Uiso 1 1 calc R . .
C10 C 0.1129(3) -0.3769(4) 0.6462(3) 0.1187(16) Uani 1 1 d . . .
H10A H 0.0860 -0.4426 0.6491 0.178 Uiso 1 1 calc R . .
H10B H 0.0590 -0.3321 0.6522 0.178 Uiso 1 1 calc R . .
H10C H 0.1711 -0.3361 0.7047 0.178 Uiso 1 1 calc R . .
C11 C 0.68505(17) -0.16970(17) 0.54120(16) 0.0341(5) Uani 1 1 d . . .
C12 C 0.78985(18) -0.1716(2) 0.56841(18) 0.0400(5) Uani 1 1 d . . .
C13 C 0.8300(2) -0.1738(2) 0.66220(19) 0.0434(6) Uani 1 1 d . . .
C14 C 0.76841(19) -0.17284(18) 0.73373(18) 0.0410(5) Uani 1 1 d . . .
C15 C 0.6638(2) -0.1707(2) 0.70700(19) 0.0420(6) Uani 1 1 d . . .
C16 C 0.62277(19) -0.16995(18) 0.61257(18) 0.0376(5) Uani 1 1 d . . .
C17 C 0.8118(2) -0.1761(2) 0.8355(2) 0.0532(7) Uani 1 1 d . . .
H17A H 0.8787 -0.2017 0.8291 0.069 Uiso 1 1 calc R . .
H17B H 0.7651 -0.2296 0.8434 0.069 Uiso 1 1 calc R . .
C18 C 0.8267(2) -0.0670(2) 0.93586(19) 0.0519(6) Uani 1 1 d . . .
H18A H 0.7598 -0.0415 0.9426 0.067 Uiso 1 1 calc R . .
H18B H 0.8734 -0.0134 0.9281 0.067 Uiso 1 1 calc R . .
C19 C 0.8708(2) -0.0716(3) 1.0379(2) 0.0686(8) Uani 1 1 d . . .
H19A H 0.8223 -0.1222 1.0478 0.089 Uiso 1 1 calc R . .
H19B H 0.9359 -0.1008 1.0298 0.089 Uiso 1 1 calc R . .
C20 C 0.8907(3) 0.0384(3) 1.1367(2) 0.0884(11) Uani 1 1 d . . .
H20A H 0.9360 0.0901 1.1262 0.133 Uiso 1 1 calc R . .
H20B H 0.9233 0.0310 1.1978 0.133 Uiso 1 1 calc R . .
H20C H 0.8256 0.0647 1.1494 0.133 Uiso 1 1 calc R . .
C21 C 0.77434(16) 0.00633(18) 0.47604(17) 0.0354(5) Uani 1 1 d . . .
C22 C 0.84432(18) 0.0339(2) 0.4234(2) 0.0425(6) Uani 1 1 d . . .
C23 C 0.9222(2) 0.1234(2) 0.4777(2) 0.0509(6) Uani 1 1 d . . .
C24 C 0.93494(19) 0.1894(2) 0.5866(2) 0.0519(7) Uani 1 1 d . . .
C25 C 0.8684(2) 0.1609(2) 0.6408(2) 0.0516(7) Uani 1 1 d . . .
C26 C 0.78965(18) 0.0709(2) 0.58645(19) 0.0414(6) Uani 1 1 d . . .
C27 C 1.0194(2) 0.2884(2) 0.6451(3) 0.0685(9) Uani 1 1 d . . .
H27A H 1.0447 0.3069 0.5927 0.089 Uiso 1 1 calc R . .
H27B H 0.9896 0.3506 0.6924 0.089 Uiso 1 1 calc R . .
C28 C 1.1100(2) 0.2726(2) 0.7106(2) 0.0590(7) Uani 1 1 d . . .
H28A H 1.1362 0.2066 0.6649 0.077 Uiso 1 1 calc R . .
H28B H 1.0862 0.2613 0.7677 0.077 Uiso 1 1 calc R . .
C29 C 1.1991(3) 0.3707(3) 0.7607(3) 0.0902(12) Uani 1 1 d . . .
H29A H 1.2232 0.3815 0.7035 0.117 Uiso 1 1 calc R . .
H29B H 1.1726 0.4368 0.8057 0.117 Uiso 1 1 calc R . .
C30 C 1.2874(2) 0.3567(3) 0.8258(3) 0.0842(10) Uani 1 1 d . . .
H30A H 1.2637 0.3435 0.8811 0.126 Uiso 1 1 calc R . .
H30B H 1.3388 0.4224 0.8584 0.126 Uiso 1 1 calc R . .
H30C H 1.3178 0.2950 0.7806 0.126 Uiso 1 1 calc R . .
C31 C 0.62034(16) -0.01568(18) 0.27643(16) 0.0334(5) Uani 1 1 d . . .
C32 C 0.60390(18) -0.0554(2) 0.16565(18) 0.0402(5) Uani 1 1 d . . .
C33 C 0.60177(19) 0.0154(2) 0.1213(2) 0.0451(6) Uani 1 1 d . . .
C34 C 0.61533(18) 0.1281(2) 0.18374(19) 0.0437(6) Uani 1 1 d . . .
C35 C 0.63354(19) 0.1677(2) 0.2939(2) 0.0432(6) Uani 1 1 d . . .
C36 C 0.63629(18) 0.09739(19) 0.33864(19) 0.0376(5) Uani 1 1 d . . .
C37 C 0.6106(2) 0.2050(2) 0.1349(2) 0.0572(7) Uani 1 1 d . . .
H37A H 0.6715 0.2624 0.1697 0.074 Uiso 1 1 calc R . .
H37B H 0.6139 0.1642 0.0591 0.074 Uiso 1 1 calc R . .
C38 C 0.5144(2) 0.2578(2) 0.1446(2) 0.0523(7) Uani 1 1 d . . .
H38A H 0.5099 0.2965 0.2202 0.068 Uiso 1 1 calc R . .
H38B H 0.4536 0.2005 0.1077 0.068 Uiso 1 1 calc R . .
C39 C 0.5115(3) 0.3379(2) 0.0987(2) 0.0699(9) Uani 1 1 d . . .
H39A H 0.5666 0.4005 0.1419 0.091 Uiso 1 1 calc R . .
H39B H 0.5255 0.3021 0.0260 0.091 Uiso 1 1 calc R . .
C40 C 0.4101(3) 0.3784(3) 0.0951(3) 0.0915(12) Uani 1 1 d . . .
H40A H 0.3554 0.3172 0.0500 0.137 Uiso 1 1 calc R . .
H40B H 0.4135 0.4299 0.0663 0.137 Uiso 1 1 calc R . .
H40C H 0.3958 0.4145 0.1668 0.137 Uiso 1 1 calc R . .
C41 C 0.43618(16) -0.20768(17) 0.21387(16) 0.0318(5) Uani 1 1 d . . .
C42 C 0.39673(19) -0.31736(19) 0.14477(17) 0.0384(5) Uani 1 1 d . . .
C43 C 0.3076(2) -0.3475(2) 0.06831(19) 0.0455(6) Uani 1 1 d . . .
C44 C 0.25411(19) -0.2700(2) 0.05687(19) 0.0460(6) Uani 1 1 d . . .
C45 C 0.2923(2) -0.1611(2) 0.12629(19) 0.0446(6) Uani 1 1 d . . .
C46 C 0.38169(17) -0.13016(19) 0.20316(17) 0.0362(5) Uani 1 1 d . . .
C47 C 0.1600(2) -0.3034(3) -0.0311(2) 0.0647(8) Uani 1 1 d . . .
H47A H 0.1511 -0.2412 -0.0450 0.084 Uiso 1 1 calc R . .
H47B H 0.1736 -0.3627 -0.0964 0.084 Uiso 1 1 calc R . .
C48 C 0.0623(2) -0.3399(3) -0.0088(3) 0.0783(10) Uani 1 1 d . . .
H48A H 0.0442 -0.2784 0.0518 0.102 Uiso 1 1 calc R . .
H48B H 0.0725 -0.3975 0.0119 0.102 Uiso 1 1 calc R . .
C49 C -0.0284(2) -0.3836(3) -0.1049(3) 0.0842(10) Uani 1 1 d . . .
H49A H -0.0377 -0.3257 -0.1254 0.110 Uiso 1 1 calc R . .
H49B H -0.0094 -0.4445 -0.1653 0.110 Uiso 1 1 calc R . .
C50 C -0.1255(3) -0.4204(5) -0.0878(5) 0.149(2) Uani 1 1 d . . .
H50A H -0.1235 -0.4902 -0.0877 0.223 Uiso 1 1 calc R . .
H50B H -0.1806 -0.4287 -0.1445 0.223 Uiso 1 1 calc R . .
H50C H -0.1381 -0.3672 -0.0195 0.223 Uiso 1 1 calc R . .
C51 C 0.54731(16) -0.21849(17) 0.37171(16) 0.0321(5) Uani 1 1 d . . .
C52 C 0.64200(16) -0.16036(17) 0.44428(16) 0.0324(5) Uani 1 1 d . . .
C53 C 0.68320(16) -0.08121(18) 0.41595(16) 0.0336(5) Uani 1 1 d . . .
C54 C 0.61443(16) -0.09031(17) 0.32573(16) 0.0320(5) Uani 1 1 d . . .
C55 C 0.52982(16) -0.17528(17) 0.29808(16) 0.0322(5) Uani 1 1 d . . .
H2 H 0.573(2) -0.394(2) 0.397(2) 0.052(8) Uiso 1 1 d . . .
H3 H 0.4554(19) -0.515(2) 0.4124(19) 0.047(7) Uiso 1 1 d . . .
H5 H 0.226(2) -0.361(2) 0.373(2) 0.052(7) Uiso 1 1 d . . .
H6 H 0.3425(16) -0.2373(18) 0.3575(16) 0.029(5) Uiso 1 1 d . . .
H12 H 0.8370(18) -0.1700(18) 0.5220(18) 0.040(6) Uiso 1 1 d . . .
H13 H 0.902(2) -0.1783(19) 0.6769(19) 0.044(7) Uiso 1 1 d . . .
H15 H 0.6207(19) -0.1730(19) 0.7520(19) 0.043(7) Uiso 1 1 d . . .
H16 H 0.5549(19) -0.1687(18) 0.5974(17) 0.035(6) Uiso 1 1 d . . .
H22 H 0.8364(18) -0.007(2) 0.347(2) 0.045(7) Uiso 1 1 d . . .
H23 H 0.972(2) 0.139(2) 0.439(2) 0.060(8) Uiso 1 1 d . . .
H25 H 0.877(2) 0.201(2) 0.717(2) 0.062(8) Uiso 1 1 d . . .
H26 H 0.7468(18) 0.0529(18) 0.6236(18) 0.034(6) Uiso 1 1 d . . .
H32 H 0.5928(18) -0.131(2) 0.1198(19) 0.041(6) Uiso 1 1 d . . .
H33 H 0.5873(18) -0.0117(19) 0.047(2) 0.043(6) Uiso 1 1 d . . .
H35 H 0.645(2) 0.247(2) 0.338(2) 0.054(7) Uiso 1 1 d . . .
H36 H 0.6500(16) 0.1243(17) 0.4093(18) 0.028(6) Uiso 1 1 d . . .
H42 H 0.4311(19) -0.372(2) 0.1505(18) 0.043(7) Uiso 1 1 d . . .
H43 H 0.285(2) -0.424(2) 0.019(2) 0.058(8) Uiso 1 1 d . . .
H45 H 0.2565(18) -0.1076(19) 0.1226(18) 0.037(6) Uiso 1 1 d . . .
H46 H 0.4066(17) -0.051(2) 0.2483(18) 0.039(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'
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
_geom_angle_publ_flag
C55 Ba1 C55 180.0 2_656 . ?
C55 Ba1 C51 151.79(6) 2_656 . ?
C55 Ba1 C51 28.21(6) . . ?
C55 Ba1 C51 28.21(6) 2_656 2_656 ?
C55 Ba1 C51 151.79(6) . 2_656 ?
C51 Ba1 C51 180.0 . 2_656 ?
C55 Ba1 C54 28.24(6) 2_656 2_656 ?
C55 Ba1 C54 151.76(6) . 2_656 ?
C51 Ba1 C54 133.66(6) . 2_656 ?
C51 Ba1 C54 46.34(6) 2_656 2_656 ?
C55 Ba1 C54 151.76(6) 2_656 . ?
C55 Ba1 C54 28.24(6) . . ?
C51 Ba1 C54 46.34(6) . . ?
C51 Ba1 C54 133.66(6) 2_656 . ?
C54 Ba1 C54 180.00(6) 2_656 . ?
C55 Ba1 C53 46.37(6) 2_656 2_656 ?
C55 Ba1 C53 133.63(6) . 2_656 ?
C51 Ba1 C53 133.74(6) . 2_656 ?
C51 Ba1 C53 46.26(6) 2_656 2_656 ?
C54 Ba1 C53 28.06(6) 2_656 2_656 ?
C54 Ba1 C53 151.94(6) . 2_656 ?
C55 Ba1 C53 133.63(6) 2_656 . ?
C55 Ba1 C53 46.37(6) . . ?
C51 Ba1 C53 46.26(6) . . ?
C51 Ba1 C53 133.74(6) 2_656 . ?
C54 Ba1 C53 151.94(6) 2_656 . ?
C54 Ba1 C53 28.06(6) . . ?
C53 Ba1 C53 180.00(8) 2_656 . ?
C55 Ba1 C52 133.64(6) 2_656 . ?
C55 Ba1 C52 46.36(6) . . ?
C51 Ba1 C52 28.09(6) . . ?
C51 Ba1 C52 151.91(6) 2_656 . ?
C54 Ba1 C52 133.77(6) 2_656 . ?
C54 Ba1 C52 46.23(6) . . ?
C53 Ba1 C52 151.95(6) 2_656 . ?
C53 Ba1 C52 28.05(6) . . ?
C55 Ba1 C52 46.36(6) 2_656 2_656 ?
C55 Ba1 C52 133.64(6) . 2_656 ?
C51 Ba1 C52 151.91(6) . 2_656 ?
C51 Ba1 C52 28.09(6) 2_656 2_656 ?
C54 Ba1 C52 46.23(6) 2_656 2_656 ?
C54 Ba1 C52 133.77(6) . 2_656 ?
C53 Ba1 C52 28.05(6) 2_656 2_656 ?
C53 Ba1 C52 151.95(6) . 2_656 ?
C52 Ba1 C52 180.0 . 2_656 ?
C2 C1 C6 116.8(2) . . ?
C2 C1 C51 122.5(2) . . ?
C6 C1 C51 120.71(19) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 121.6(16) . . ?
C1 C2 H2 117.6(16) . . ?
C2 C3 C4 122.4(2) . . ?
C2 C3 H3 119.0(17) . . ?
C4 C3 H3 118.6(16) . . ?
C3 C4 C5 116.9(2) . . ?
C3 C4 C7 121.7(2) . . ?
C5 C4 C7 121.4(3) . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.7(16) . . ?
C4 C5 H5 119.1(16) . . ?
C5 C6 C1 121.8(2) . . ?
C5 C6 H6 118.6(13) . . ?
C1 C6 H6 119.5(13) . . ?
C4 C7 C8 115.2(2) . . ?
C4 C7 H7A 108.5 . . ?
C8 C7 H7A 108.5 . . ?
C4 C7 H7B 108.5 . . ?
C8 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C9 C8 C7 115.8(3) . . ?
C9 C8 H8A 108.3 . . ?
C7 C8 H8A 108.3 . . ?
C9 C8 H8B 108.3 . . ?
C7 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C8 C9 C10 112.4(4) . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 117.0(2) . . ?
C12 C11 C52 121.9(2) . . ?
C16 C11 C52 121.0(2) . . ?
C13 C12 C11 121.3(2) . . ?
C13 C12 H12 118.4(13) . . ?
C11 C12 H12 120.3(13) . . ?
C14 C13 C12 121.7(2) . . ?
C14 C13 H13 119.1(14) . . ?
C12 C13 H13 119.1(14) . . ?
C13 C14 C15 117.1(2) . . ?
C13 C14 C17 121.8(2) . . ?
C15 C14 C17 121.0(2) . . ?
C16 C15 C14 121.5(2) . . ?
C16 C15 H15 119.8(15) . . ?
C14 C15 H15 118.7(15) . . ?
C15 C16 C11 121.4(2) . . ?
C15 C16 H16 119.5(14) . . ?
C11 C16 H16 119.2(14) . . ?
C14 C17 C18 114.5(2) . . ?
C14 C17 H17A 108.6 . . ?
C18 C17 H17A 108.6 . . ?
C14 C17 H17B 108.6 . . ?
C18 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 C19 113.9(2) . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C18 113.5(3) . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 116.6(2) . . ?
C26 C21 C53 121.8(2) . . ?
C22 C21 C53 121.3(2) . . ?
C23 C22 C21 121.4(2) . . ?
C23 C22 H22 118.4(14) . . ?
C21 C22 H22 120.1(14) . . ?
C24 C23 C22 121.8(3) . . ?
C24 C23 H23 118.5(16) . . ?
C22 C23 H23 119.6(16) . . ?
C23 C24 C25 117.5(2) . . ?
C23 C24 C27 121.4(3) . . ?
C25 C24 C27 121.1(3) . . ?
C24 C25 C26 121.0(2) . . ?
C24 C25 H25 121.2(16) . . ?
C26 C25 H25 117.8(17) . . ?
C25 C26 C21 121.6(2) . . ?
C25 C26 H26 119.8(14) . . ?
C21 C26 H26 118.7(14) . . ?
C28 C27 C24 114.0(2) . . ?
C28 C27 H27A 108.7 . . ?
C24 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C24 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 C29 112.8(3) . . ?
C27 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C30 C29 C28 113.3(3) . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 116.7(2) . . ?
C36 C31 C54 121.29(19) . . ?
C32 C31 C54 121.9(2) . . ?
C33 C32 C31 120.9(2) . . ?
C33 C32 H32 118.7(14) . . ?
C31 C32 H32 120.4(14) . . ?
C32 C33 C34 122.1(2) . . ?
C32 C33 H33 120.6(15) . . ?
C34 C33 H33 117.2(15) . . ?
C33 C34 C35 117.0(2) . . ?
C33 C34 C37 121.9(2) . . ?
C35 C34 C37 121.1(2) . . ?
C36 C35 C34 121.2(2) . . ?
C36 C35 H35 121.7(15) . . ?
C34 C35 H35 117.2(15) . . ?
C35 C36 C31 122.1(2) . . ?
C35 C36 H36 119.8(13) . . ?
C31 C36 H36 118.1(13) . . ?
C38 C37 C34 113.8(2) . . ?
C38 C37 H37A 108.8 . . ?
C34 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C34 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 C39 113.8(2) . . ?
C37 C38 H38A 108.8 . . ?
C39 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
C39 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C40 C39 C38 113.4(3) . . ?
C40 C39 H39A 108.9 . . ?
C38 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 117.2(2) . . ?
C46 C41 C55 121.49(19) . . ?
C42 C41 C55 121.3(2) . . ?
C43 C42 C41 121.2(2) . . ?
C43 C42 H42 119.2(15) . . ?
C41 C42 H42 119.6(15) . . ?
C42 C43 C44 121.5(2) . . ?
C42 C43 H43 118.9(16) . . ?
C44 C43 H43 119.5(16) . . ?
C45 C44 C43 117.4(2) . . ?
C45 C44 C47 121.3(2) . . ?
C43 C44 C47 121.2(2) . . ?
C44 C45 C46 121.4(2) . . ?
C44 C45 H45 119.4(14) . . ?
C46 C45 H45 119.2(14) . . ?
C45 C46 C41 121.2(2) . . ?
C45 C46 H46 117.3(13) . . ?
C41 C46 H46 121.4(13) . . ?
C48 C47 C44 115.3(2) . . ?
C48 C47 H47A 108.4 . . ?
C44 C47 H47A 108.4 . . ?
C48 C47 H47B 108.4 . . ?
C44 C47 H47B 108.4 . . ?
H47A C47 H47B 107.5 . . ?
C47 C48 C49 113.1(3) . . ?
C47 C48 H48A 109.0 . . ?
C49 C48 H48A 109.0 . . ?
C47 C48 H48B 109.0 . . ?
C49 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C50 C49 C48 115.5(4) . . ?
C50 C49 H49A 108.4 . . ?
C48 C49 H49A 108.4 . . ?
C50 C49 H49B 108.4 . . ?
C48 C49 H49B 108.4 . . ?
H49A C49 H49B 107.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C55 108.08(18) . . ?
C52 C51 C1 126.25(19) . . ?
C55 C51 C1 125.33(19) . . ?
C52 C51 Ba1 76.15(12) . . ?
C55 C51 Ba1 75.80(11) . . ?
C1 C51 Ba1 109.19(13) . . ?
C53 C52 C51 108.05(18) . . ?
C53 C52 C11 124.89(19) . . ?
C51 C52 C11 126.66(19) . . ?
C53 C52 Ba1 75.89(12) . . ?
C51 C52 Ba1 75.76(12) . . ?
C11 C52 Ba1 108.99(13) . . ?
C54 C53 C52 108.15(18) . . ?
C54 C53 C21 124.2(2) . . ?
C52 C53 C21 127.25(19) . . ?
C54 C53 Ba1 75.88(12) . . ?
C52 C53 Ba1 76.06(11) . . ?
C21 C53 Ba1 108.59(13) . . ?
C53 C54 C55 108.06(18) . . ?
C53 C54 C31 126.68(19) . . ?
C55 C54 C31 124.79(18) . . ?
C53 C54 Ba1 76.06(11) . . ?
C55 C54 Ba1 75.76(11) . . ?
C31 C54 Ba1 108.38(13) . . ?
C51 C55 C54 107.67(18) . . ?
C51 C55 C41 125.52(19) . . ?
C54 C55 C41 126.66(19) . . ?
C51 C55 Ba1 76.00(11) . . ?
C54 C55 Ba1 76.00(11) . . ?
C41 C55 Ba1 110.63(13) . . ?
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
Ba1 C55 2.925(2) 2_656 ?
Ba1 C55 2.925(2) . ?
Ba1 C51 2.927(2) . ?
Ba1 C51 2.927(2) 2_656 ?
Ba1 C54 2.928(2) 2_656 ?
Ba1 C54 2.928(2) . ?
Ba1 C53 2.930(2) 2_656 ?
Ba1 C53 2.930(2) . ?
Ba1 C52 2.932(2) . ?
Ba1 C52 2.932(2) 2_656 ?
C1 C2 1.396(3) . ?
C1 C6 1.396(3) . ?
C1 C51 1.488(3) . ?
C2 C3 1.383(4) . ?
C2 H2 0.92(3) . ?
C3 C4 1.387(4) . ?
C3 H3 0.89(3) . ?
C4 C5 1.389(4) . ?
C4 C7 1.519(4) . ?
C5 C6 1.386(3) . ?
C5 H5 0.95(3) . ?
C6 H6 0.96(2) . ?
C7 C8 1.541(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C9 1.489(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 C10 1.525(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.392(3) . ?
C11 C16 1.393(3) . ?
C11 C52 1.487(3) . ?
C12 C13 1.385(3) . ?
C12 H12 0.97(2) . ?
C13 C14 1.385(3) . ?
C13 H13 0.96(3) . ?
C14 C15 1.389(3) . ?
C14 C17 1.508(3) . ?
C15 C16 1.387(3) . ?
C15 H15 0.92(2) . ?
C16 H16 0.90(2) . ?
C17 C18 1.521(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C19 1.523(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 C20 1.514(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 C26 1.395(3) . ?
C21 C22 1.397(3) . ?
C21 C53 1.485(3) . ?
C22 C23 1.382(4) . ?
C22 H22 0.96(3) . ?
C23 C24 1.381(4) . ?
C23 H23 0.98(3) . ?
C24 C25 1.388(4) . ?
C24 C27 1.515(4) . ?
C25 C26 1.393(4) . ?
C25 H25 0.96(3) . ?
C26 H26 0.92(2) . ?
C27 C28 1.509(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 C29 1.544(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 C30 1.471(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 C36 1.392(3) . ?
C31 C32 1.398(3) . ?
C31 C54 1.490(3) . ?
C32 C33 1.385(3) . ?
C32 H32 0.94(2) . ?
C33 C34 1.390(4) . ?
C33 H33 0.94(2) . ?
C34 C35 1.391(3) . ?
C34 C37 1.512(4) . ?
C35 C36 1.382(3) . ?
C35 H35 0.98(3) . ?
C36 H36 0.89(2) . ?
C37 C38 1.510(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 C39 1.519(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 C40 1.498(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 C46 1.393(3) . ?
C41 C42 1.394(3) . ?
C41 C55 1.483(3) . ?
C42 C43 1.383(3) . ?
C42 H42 0.95(3) . ?
C43 C44 1.390(4) . ?
C43 H43 0.97(3) . ?
C44 C45 1.383(4) . ?
C44 C47 1.515(3) . ?
C45 C46 1.388(3) . ?
C45 H45 0.93(2) . ?
C46 H46 0.99(2) . ?
C47 C48 1.473(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C48 C49 1.541(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C49 C50 1.433(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C51 C52 1.422(3) . ?
C51 C55 1.426(3) . ?
C52 C53 1.421(3) . ?
C53 C54 1.420(3) . ?
C54 C55 1.428(3) . ?
