#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:46:39 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256118 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704974.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_7704974
loop_
_publ_author_name
'Chapple, Peter M.'
'Cordier, Marie'
'Dorcet, Vincent'
'Roisnel, Thierry'
'Carpentier, Jean-François'
'Sarazin, Yann'
_publ_section_title
;
 A versatile nitrogen ligand for alkaline-earth chemistry.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11878
_journal_page_last               11889
_journal_paper_doi               10.1039/d0dt02236e
_journal_volume                  49
_journal_year                    2020
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C56 H84 Ba N4 O Si2'
_chemical_formula_sum            'C56 H84 Ba N4 O Si2'
_chemical_formula_weight         1022.79
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-05-12 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.726(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0335(16)
_cell_length_b                   22.924(3)
_cell_length_c                   19.431(2)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4723
_cell_measurement_theta_min      2.3924
_cell_measurement_wavelength     0.71073
_cell_volume                     5663.0(12)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'
_computing_structure_refinement  'SHELXL-2017_1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0760619
_diffrn_orient_matrix_UB_12      -0.0004409
_diffrn_orient_matrix_UB_13      -0.0243399
_diffrn_orient_matrix_UB_21      -0.0040769
_diffrn_orient_matrix_UB_22      -0.0423351
_diffrn_orient_matrix_UB_23      0.0115135
_diffrn_orient_matrix_UB_31      -0.0196200
_diffrn_orient_matrix_UB_32      0.0105062
_diffrn_orient_matrix_UB_33      0.0453725
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49822
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.971
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_description       prism
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.824
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         12648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0692P)²+3.4086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1307
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9550
_reflns_number_total             12648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt02236e2.cif
_cod_data_source_block           PC053
_cod_depositor_comments
'Adding full bibliography for 7704966--7704975.cif.'
_cod_original_cell_volume        5663.0(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7704974
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
Ba1 Ba 0.25984(2) 0.46746(2) 0.26031(2) 0.01955(8) Uani 1 1 d . . . . .
N1 N 0.1404(2) 0.45994(12) 0.36326(16) 0.0239(6) Uani 1 1 d . . . . .
N2 N 0.3562(2) 0.39761(11) 0.36580(14) 0.0176(6) Uani 1 1 d . . . . .
N3 N 0.4791(2) 0.48244(12) 0.28800(15) 0.0191(6) Uani 1 1 d . . . . .
N4 N 0.1998(3) 0.39604(13) 0.15312(17) 0.0305(7) Uani 1 1 d . . . . .
O60 O 0.2174(2) 0.58654(11) 0.25520(15) 0.0378(7) Uani 1 1 d . . . . .
Si1 Si 0.19613(10) 0.32293(5) 0.16599(6) 0.0341(3) Uani 1 1 d . . . . .
Si2 Si 0.19412(9) 0.42912(5) 0.07550(6) 0.0318(2) Uani 1 1 d . . . . .
C1 C 0.0552(3) 0.50160(15) 0.3533(2) 0.0264(8) Uani 1 1 d . . . . .
C2 C 0.0626(3) 0.55072(17) 0.3977(2) 0.0329(9) Uani 1 1 d . . . . .
C3 C -0.0234(4) 0.58864(18) 0.3865(3) 0.0436(11) Uani 1 1 d . . . . .
H3 H -0.020912 0.621793 0.416193 0.052 Uiso 1 1 calc R U . . .
C4 C -0.1119(4) 0.5795(2) 0.3338(3) 0.0488(12) Uani 1 1 d . . . . .
H4 H -0.170233 0.605196 0.328556 0.059 Uiso 1 1 calc R U . . .
C5 C -0.1151(3) 0.53283(19) 0.2889(3) 0.0435(11) Uani 1 1 d . . . . .
H5 H -0.174883 0.527638 0.251370 0.052 Uiso 1 1 calc R U . . .
C6 C -0.0320(3) 0.49281(18) 0.2974(2) 0.0334(9) Uani 1 1 d . . . . .
C7 C 0.1585(3) 0.56363(19) 0.4551(2) 0.0395(10) Uani 1 1 d . . . . .
H7 H 0.216080 0.536862 0.448409 0.047 Uiso 1 1 calc R U . . .
C8 C 0.1389(4) 0.5526(3) 0.5278(3) 0.0681(16) Uani 1 1 d . . . . .
H8A H 0.082171 0.578128 0.535562 0.102 Uiso 1 1 calc R U . . .
H8B H 0.203175 0.560833 0.563381 0.102 Uiso 1 1 calc R U . . .
H8C H 0.118619 0.511786 0.531547 0.102 Uiso 1 1 calc R U . . .
C9 C 0.1971(5) 0.6269(2) 0.4506(4) 0.0730(18) Uani 1 1 d . . . . .
H9A H 0.211951 0.633573 0.403989 0.109 Uiso 1 1 calc R U . . .
H9B H 0.261238 0.633112 0.487055 0.109 Uiso 1 1 calc R U . . .
H9C H 0.142451 0.654052 0.457998 0.109 Uiso 1 1 calc R U . . .
C10 C -0.0387(3) 0.44139(19) 0.2472(2) 0.0400(10) Uani 1 1 d . . . . .
H10 H 0.033510 0.424524 0.253610 0.048 Uiso 1 1 calc R U . . .
C11 C -0.0759(4) 0.4570(2) 0.1701(3) 0.0593(14) Uani 1 1 d . . . . .
H11A H -0.150085 0.468532 0.160880 0.089 Uiso 1 1 calc R U . . .
H11B H -0.068037 0.423065 0.141004 0.089 Uiso 1 1 calc R U . . .
H11C H -0.033735 0.489398 0.158526 0.089 Uiso 1 1 calc R U . . .
C12 C -0.1093(4) 0.3946(2) 0.2685(3) 0.0642(15) Uani 1 1 d . . . . .
H12A H -0.081181 0.383109 0.317616 0.096 Uiso 1 1 calc R U . . .
H12B H -0.111362 0.360476 0.237789 0.096 Uiso 1 1 calc R U . . .
H12C H -0.180569 0.410104 0.263683 0.096 Uiso 1 1 calc R U . . .
C13 C 0.1381(3) 0.41955(15) 0.4083(2) 0.0253(8) Uani 1 1 d . . . . .
H13 H 0.083376 0.422094 0.433373 0.030 Uiso 1 1 calc R U . . .
C14 C 0.2089(3) 0.37039(14) 0.42572(19) 0.0209(7) Uani 1 1 d . . . . .
C15 C 0.1772(3) 0.32637(15) 0.46695(19) 0.0253(8) Uani 1 1 d . . . . .
H15 H 0.114237 0.332784 0.482881 0.030 Uiso 1 1 calc R U . . .
C16 C 0.2302(3) 0.27425(14) 0.48634(19) 0.0247(8) Uani 1 1 d . . . . .
C17 C 0.3238(3) 0.26606(14) 0.46445(18) 0.0215(7) Uani 1 1 d . . . . .
H17 H 0.363285 0.231353 0.477049 0.026 Uiso 1 1 calc R U . . .
C18 C 0.3601(3) 0.30846(13) 0.42408(17) 0.0166(6) Uani 1 1 d . . . . .
C19 C 0.3046(3) 0.36147(13) 0.40385(17) 0.0177(7) Uani 1 1 d . . . . .
C20 C 0.1868(3) 0.22856(17) 0.5303(2) 0.0329(9) Uani 1 1 d . . . . .
C21 C 0.0760(5) 0.2104(3) 0.4891(4) 0.062(2) Uani 0.768(5) 1 d . . P A 1
H21A H 0.051078 0.177271 0.512845 0.092 Uiso 0.768(5) 1 calc R U P A 1
H21B H 0.079248 0.199134 0.440992 0.092 Uiso 0.768(5) 1 calc R U P A 1
H21C H 0.027399 0.243260 0.487389 0.092 Uiso 0.768(5) 1 calc R U P A 1
C22 C 0.1789(8) 0.2538(3) 0.5999(4) 0.066(2) Uani 0.768(5) 1 d . . P A 1
H22A H 0.249348 0.263701 0.627030 0.100 Uiso 0.768(5) 1 calc R U P A 1
H22B H 0.146597 0.225218 0.626070 0.100 Uiso 0.768(5) 1 calc R U P A 1
H22C H 0.135427 0.289127 0.592095 0.100 Uiso 0.768(5) 1 calc R U P A 1
C23 C 0.2533(5) 0.1731(3) 0.5420(4) 0.0538(18) Uani 0.768(5) 1 d . . P A 1
H23A H 0.323940 0.182416 0.569370 0.081 Uiso 0.768(5) 1 calc R U P A 1
H23B H 0.258427 0.156770 0.496204 0.081 Uiso 0.768(5) 1 calc R U P A 1
H23C H 0.220341 0.144492 0.567728 0.081 Uiso 0.768(5) 1 calc R U P A 1
C21B C 0.2758(18) 0.2163(9) 0.6016(14) 0.062(2) Uani 0.232(5) 1 d . . P A 2
H21D H 0.247214 0.190160 0.632666 0.092 Uiso 0.232(5) 1 calc R U P A 2
H21E H 0.296813 0.253220 0.626024 0.092 Uiso 0.232(5) 1 calc R U P A 2
H21F H 0.337279 0.197974 0.589178 0.092 Uiso 0.232(5) 1 calc R U P A 2
C22B C 0.160(2) 0.1772(9) 0.4923(13) 0.066(2) Uani 0.232(5) 1 d . . P A 2
H22D H 0.105303 0.185245 0.450148 0.100 Uiso 0.232(5) 1 calc R U P A 2
H22E H 0.134408 0.148496 0.521834 0.100 Uiso 0.232(5) 1 calc R U P A 2
H22F H 0.222599 0.161583 0.478161 0.100 Uiso 0.232(5) 1 calc R U P A 2
C23B C 0.0940(19) 0.2497(9) 0.5604(14) 0.0538(18) Uani 0.232(5) 1 d . . P A 2
H23D H 0.034084 0.258484 0.521519 0.081 Uiso 0.232(5) 1 calc R U P A 2
H23E H 0.114457 0.284975 0.588540 0.081 Uiso 0.232(5) 1 calc R U P A 2
H23F H 0.074129 0.219165 0.590245 0.081 Uiso 0.232(5) 1 calc R U P A 2
C24 C 0.4527(3) 0.31179(14) 0.39537(17) 0.0179(7) Uani 1 1 d . . . . .
C25 C 0.5355(3) 0.27371(14) 0.39572(18) 0.0212(7) Uani 1 1 d . . . . .
H25 H 0.536706 0.236846 0.418206 0.025 Uiso 1 1 calc R U . . .
C26 C 0.6170(3) 0.28904(15) 0.36343(19) 0.0245(8) Uani 1 1 d . . . . .
C27 C 0.6155(3) 0.34519(15) 0.33541(19) 0.0233(7) Uani 1 1 d . . . . .
H27 H 0.673551 0.357120 0.316620 0.028 Uiso 1 1 calc R U . . .
C28 C 0.5332(3) 0.38498(14) 0.33342(18) 0.0198(7) Uani 1 1 d . . . . .
C29 C 0.4468(3) 0.36750(13) 0.36161(17) 0.0174(7) Uani 1 1 d . . . . .
C30 C 0.5495(3) 0.44315(15) 0.30768(18) 0.0215(7) Uani 1 1 d . . . . .
H30 H 0.619381 0.452996 0.305218 0.026 Uiso 1 1 calc R U . . .
C31 C 0.7044(3) 0.24559(17) 0.3567(2) 0.0376(10) Uani 1 1 d . . . . .
C32 C 0.6767(7) 0.1819(3) 0.3741(5) 0.0426(16) Uani 0.523(4) 1 d . . P B 1
H32A H 0.730798 0.155276 0.364735 0.064 Uiso 0.523(4) 1 calc R U P B 1
H32B H 0.608257 0.171156 0.344645 0.064 Uiso 0.523(4) 1 calc R U P B 1
H32C H 0.673715 0.179319 0.424004 0.064 Uiso 0.523(4) 1 calc R U P B 1
C33 C 0.8037(7) 0.2632(4) 0.3922(8) 0.064(2) Uani 0.523(4) 1 d . . P B 1
H33A H 0.814195 0.304287 0.381692 0.096 Uiso 0.523(4) 1 calc R U P B 1
H33B H 0.857018 0.239309 0.376998 0.096 Uiso 0.523(4) 1 calc R U P B 1
H33C H 0.810247 0.258426 0.443149 0.096 Uiso 0.523(4) 1 calc R U P B 1
C34 C 0.6958(8) 0.2402(4) 0.2722(5) 0.056(2) Uani 0.523(4) 1 d . . P B 1
H34A H 0.713688 0.277697 0.253719 0.084 Uiso 0.523(4) 1 calc R U P B 1
H34B H 0.623764 0.229362 0.248783 0.084 Uiso 0.523(4) 1 calc R U P B 1
H34C H 0.744658 0.210153 0.263051 0.084 Uiso 0.523(4) 1 calc R U P B 1
C32B C 0.8030(8) 0.2763(4) 0.3377(6) 0.0426(16) Uani 0.477(4) 1 d . . P B 2
H32D H 0.861349 0.248417 0.343594 0.064 Uiso 0.477(4) 1 calc R U P B 2
H32E H 0.824009 0.309717 0.368994 0.064 Uiso 0.477(4) 1 calc R U P B 2
H32F H 0.784840 0.289665 0.288596 0.064 Uiso 0.477(4) 1 calc R U P B 2
C34B C 0.7546(9) 0.2226(4) 0.4345(6) 0.056(2) Uani 0.477(4) 1 d . . P B 2
H34D H 0.701984 0.200068 0.452200 0.084 Uiso 0.477(4) 1 calc R U P B 2
H34E H 0.777435 0.255912 0.465676 0.084 Uiso 0.477(4) 1 calc R U P B 2
H34F H 0.815288 0.197690 0.433170 0.084 Uiso 0.477(4) 1 calc R U P B 2
C33B C 0.6672(8) 0.1997(5) 0.3111(8) 0.064(2) Uani 0.477(4) 1 d . . P B 2
H33D H 0.615833 0.177041 0.329959 0.096 Uiso 0.477(4) 1 calc R U P B 2
H33E H 0.726094 0.174485 0.306633 0.096 Uiso 0.477(4) 1 calc R U P B 2
H33F H 0.633571 0.215296 0.264671 0.096 Uiso 0.477(4) 1 calc R U P B 2
C35 C 0.5166(3) 0.54003(14) 0.27767(19) 0.0217(7) Uani 1 1 d . . . . .
C36 C 0.5336(3) 0.57770(16) 0.3362(2) 0.0301(8) Uani 1 1 d . . . . .
C37 C 0.5656(4) 0.63439(17) 0.3269(3) 0.0443(11) Uani 1 1 d . . . . .
H37 H 0.578527 0.660511 0.365818 0.053 Uiso 1 1 calc R U . . .
C38 C 0.5790(4) 0.65331(19) 0.2622(3) 0.0537(13) Uani 1 1 d . . . . .
H38 H 0.600813 0.692277 0.256877 0.064 Uiso 1 1 calc R U . . .
C39 C 0.5609(4) 0.61615(19) 0.2052(2) 0.0428(11) Uani 1 1 d . . . . .
H39 H 0.570214 0.629950 0.160884 0.051 Uiso 1 1 calc R U . . .
C40 C 0.5290(3) 0.55849(16) 0.2112(2) 0.0276(8) Uani 1 1 d . . . . .
C41 C 0.5160(4) 0.55783(18) 0.4073(2) 0.0372(10) Uani 1 1 d . . . . .
H41 H 0.465594 0.524363 0.398272 0.045 Uiso 1 1 calc R U . . .
C42 C 0.4676(4) 0.6042(2) 0.4458(3) 0.0543(13) Uani 1 1 d . . . . .
H42A H 0.516703 0.636835 0.457883 0.081 Uiso 1 1 calc R U . . .
H42B H 0.452734 0.587535 0.489031 0.081 Uiso 1 1 calc R U . . .
H42C H 0.401946 0.618062 0.415331 0.081 Uiso 1 1 calc R U . . .
C43 C 0.6181(4) 0.5351(2) 0.4530(3) 0.0543(13) Uani 1 1 d . . . . .
H43A H 0.644616 0.502842 0.428748 0.081 Uiso 1 1 calc R U . . .
H43B H 0.605156 0.521164 0.498079 0.081 Uiso 1 1 calc R U . . .
H43C H 0.670243 0.566525 0.461809 0.081 Uiso 1 1 calc R U . . .
C44 C 0.5090(3) 0.51725(17) 0.1489(2) 0.0301(8) Uani 1 1 d . . . . .
H44 H 0.454514 0.488445 0.155845 0.036 Uiso 1 1 calc R U . . .
C45 C 0.6075(4) 0.4833(2) 0.1429(2) 0.0478(12) Uani 1 1 d . . . . .
H45A H 0.660890 0.510461 0.133670 0.072 Uiso 1 1 calc R U . . .
H45B H 0.589696 0.455197 0.104114 0.072 Uiso 1 1 calc R U . . .
H45C H 0.634974 0.462449 0.187174 0.072 Uiso 1 1 calc R U . . .
C46 C 0.4663(4) 0.5494(2) 0.0778(2) 0.0388(10) Uani 1 1 d . . . . .
H46A H 0.410414 0.576435 0.083179 0.058 Uiso 1 1 calc R U . . .
H46B H 0.438079 0.520736 0.041037 0.058 Uiso 1 1 calc R U . . .
H46C H 0.523580 0.571160 0.064374 0.058 Uiso 1 1 calc R U . . .
C47 C 0.3307(4) 0.2889(2) 0.1856(4) 0.0682(17) Uani 1 1 d . . . . .
H47A H 0.366062 0.297811 0.147314 0.102 Uiso 1 1 calc R U . . .
H47B H 0.324114 0.246548 0.189819 0.102 Uiso 1 1 calc R U . . .
H47C H 0.372012 0.304664 0.230063 0.102 Uiso 1 1 calc R U . . .
C48 C 0.1361(5) 0.30523(19) 0.2433(3) 0.0561(14) Uani 1 1 d . . . . .
H48A H 0.181406 0.320329 0.286699 0.084 Uiso 1 1 calc R U . . .
H48B H 0.129310 0.262845 0.247033 0.084 Uiso 1 1 calc R U . . .
H48C H 0.066476 0.323323 0.236308 0.084 Uiso 1 1 calc R U . . .
C49 C 0.1148(5) 0.2798(2) 0.0905(3) 0.0682(18) Uani 1 1 d . . . . .
H49A H 0.041902 0.293604 0.080910 0.102 Uiso 1 1 calc R U . . .
H49B H 0.116921 0.238348 0.103138 0.102 Uiso 1 1 calc R U . . .
H49C H 0.143472 0.285023 0.048333 0.102 Uiso 1 1 calc R U . . .
C50 C 0.0699(4) 0.4175(2) 0.0064(2) 0.0476(11) Uani 1 1 d . . . . .
H50A H 0.065066 0.376560 -0.008338 0.071 Uiso 1 1 calc R U . . .
H50B H 0.070942 0.442419 -0.034511 0.071 Uiso 1 1 calc R U . . .
H50C H 0.008994 0.427634 0.025878 0.071 Uiso 1 1 calc R U . . .
C51 C 0.3056(4) 0.4102(2) 0.0327(3) 0.0522(13) Uani 1 1 d . . . . .
H51A H 0.372505 0.420608 0.064462 0.078 Uiso 1 1 calc R U . . .
H51B H 0.298010 0.431954 -0.011571 0.078 Uiso 1 1 calc R U . . .
H51C H 0.304531 0.368282 0.022888 0.078 Uiso 1 1 calc R U . . .
C52 C 0.2001(3) 0.51058(17) 0.0884(2) 0.0361(9) Uani 1 1 d . . . . .
H52A H 0.139190 0.523492 0.106271 0.054 Uiso 1 1 calc R U . . .
H52B H 0.199465 0.529757 0.043252 0.054 Uiso 1 1 calc R U . . .
H52C H 0.264928 0.520881 0.122488 0.054 Uiso 1 1 calc R U . . .
C61 C 0.1131(4) 0.6095(2) 0.2321(3) 0.0612(15) Uani 1 1 d . . . . .
H61A H 0.089837 0.628665 0.271735 0.073 Uiso 1 1 calc R U . . .
H61B H 0.062893 0.577995 0.213228 0.073 Uiso 1 1 calc R U . . .
C62 C 0.1193(4) 0.6536(2) 0.1748(3) 0.0587(15) Uani 1 1 d . . . . .
H62A H 0.081208 0.639214 0.128056 0.070 Uiso 1 1 calc R U . . .
H62B H 0.088722 0.691414 0.184416 0.070 Uiso 1 1 calc R U . . .
C63 C 0.2343(4) 0.65971(19) 0.1770(3) 0.0504(12) Uani 1 1 d . . . . .
H63A H 0.253389 0.639203 0.136737 0.060 Uiso 1 1 calc R U . . .
H63B H 0.254265 0.701295 0.175724 0.060 Uiso 1 1 calc R U . . .
C64 C 0.2861(4) 0.63259(17) 0.2445(3) 0.0416(10) Uani 1 1 d . . . . .
H64A H 0.355972 0.616985 0.241856 0.050 Uiso 1 1 calc R U . . .
H64B H 0.295220 0.661313 0.283374 0.050 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'
Ba Ba -0.3244 2.2819 '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'
Si Si 0.0817 0.0704 '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
N4 Ba1 N2 103.94(9) . . ?
N4 Ba1 O60 124.09(9) . . ?
N2 Ba1 O60 131.93(8) . . ?
N4 Ba1 N1 114.37(10) . . ?
N2 Ba1 N1 69.98(8) . . ?
O60 Ba1 N1 87.05(8) . . ?
N4 Ba1 N3 109.91(9) . . ?
N2 Ba1 N3 69.01(8) . . ?
O60 Ba1 N3 94.16(8) . . ?
N1 Ba1 N3 124.97(9) . . ?
N4 Ba1 Si2 25.43(7) . . ?
N2 Ba1 Si2 125.62(6) . . ?
O60 Ba1 Si2 101.63(6) . . ?
N1 Ba1 Si2 130.43(7) . . ?
N3 Ba1 Si2 103.21(6) . . ?
N4 Ba1 Si1 22.63(7) . . ?
N2 Ba1 Si1 82.15(6) . . ?
O60 Ba1 Si1 145.08(6) . . ?
N1 Ba1 Si1 101.23(6) . . ?
N3 Ba1 Si1 107.74(6) . . ?
Si2 Ba1 Si1 47.75(2) . . ?
C13 N1 C1 115.9(3) . . ?
C13 N1 Ba1 129.4(2) . . ?
C1 N1 Ba1 113.3(2) . . ?
C19 N2 C29 104.8(3) . . ?
C19 N2 Ba1 124.5(2) . . ?
C29 N2 Ba1 120.9(2) . . ?
C30 N3 C35 116.3(3) . . ?
C30 N3 Ba1 127.0(2) . . ?
C35 N3 Ba1 116.6(2) . . ?
Si2 N4 Si1 125.6(2) . . ?
Si2 N4 Ba1 112.19(15) . . ?
Si1 N4 Ba1 120.76(16) . . ?
C64 O60 C61 105.3(3) . . ?
C64 O60 Ba1 127.2(2) . . ?
C61 O60 Ba1 122.6(3) . . ?
N4 Si1 C47 112.6(2) . . ?
N4 Si1 C48 111.12(19) . . ?
C47 Si1 C48 106.3(3) . . ?
N4 Si1 C49 115.6(2) . . ?
C47 Si1 C49 106.2(3) . . ?
C48 Si1 C49 104.2(3) . . ?
N4 Si1 Ba1 36.61(11) . . ?
C47 Si1 Ba1 99.74(17) . . ?
C48 Si1 Ba1 83.57(15) . . ?
C49 Si1 Ba1 149.23(18) . . ?
N4 Si2 C51 114.2(2) . . ?
N4 Si2 C50 116.07(19) . . ?
C51 Si2 C50 106.2(2) . . ?
N4 Si2 C52 109.66(17) . . ?
C51 Si2 C52 105.9(2) . . ?
C50 Si2 C52 103.8(2) . . ?
N4 Si2 Ba1 42.38(11) . . ?
C51 Si2 Ba1 117.35(17) . . ?
C50 Si2 Ba1 136.28(16) . . ?
C52 Si2 Ba1 68.43(13) . . ?
C6 C1 C2 121.6(3) . . ?
C6 C1 N1 118.4(3) . . ?
C2 C1 N1 120.0(3) . . ?
C3 C2 C1 117.2(4) . . ?
C3 C2 C7 119.9(4) . . ?
C1 C2 C7 122.9(3) . . ?
C4 C3 C2 122.1(4) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 118.0(4) . . ?
C5 C6 C10 119.9(4) . . ?
C1 C6 C10 122.0(3) . . ?
C8 C7 C2 112.0(4) . . ?
C8 C7 C9 109.5(4) . . ?
C2 C7 C9 111.7(4) . . ?
C8 C7 H7 107.8 . . ?
C2 C7 H7 107.8 . . ?
C9 C7 H7 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C6 114.4(4) . . ?
C11 C10 C12 110.7(4) . . ?
C6 C10 C12 109.0(4) . . ?
C11 C10 H10 107.5 . . ?
C6 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 127.8(3) . . ?
N1 C13 H13 116.1 . . ?
C14 C13 H13 116.1 . . ?
C15 C14 C19 117.1(3) . . ?
C15 C14 C13 116.0(3) . . ?
C19 C14 C13 126.8(3) . . ?
C16 C15 C14 125.5(3) . . ?
C16 C15 H15 117.3 . . ?
C14 C15 H15 117.3 . . ?
C17 C16 C15 116.8(3) . . ?
C17 C16 C20 122.3(3) . . ?
C15 C16 C20 121.0(3) . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 122.3(3) . . ?
C17 C18 C24 132.2(3) . . ?
C19 C18 C24 105.4(3) . . ?
N2 C19 C14 129.7(3) . . ?
N2 C19 C18 112.5(3) . . ?
C14 C19 C18 117.8(3) . . ?
C22 C20 C23 109.8(5) . . ?
C22B C20 C23B 110.2(15) . . ?
C22B C20 C16 111.1(8) . . ?
C22 C20 C16 110.2(4) . . ?
C23 C20 C16 112.5(4) . . ?
C23B C20 C16 114.5(7) . . ?
C22 C20 C21 109.3(5) . . ?
C23 C20 C21 106.7(4) . . ?
C16 C20 C21 108.2(4) . . ?
C22B C20 C21B 110.6(15) . . ?
C23B C20 C21B 101.9(14) . . ?
C16 C20 C21B 108.1(8) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C21B H21D 109.5 . . ?
C20 C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20 C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20 C22B H22D 109.5 . . ?
C20 C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C20 C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C20 C23B H23D 109.5 . . ?
C20 C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C20 C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C25 C24 C29 121.8(3) . . ?
C25 C24 C18 133.1(3) . . ?
C29 C24 C18 105.1(3) . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C27 117.5(3) . . ?
C25 C26 C31 121.8(3) . . ?
C27 C26 C31 120.7(3) . . ?
C26 C27 C28 123.7(3) . . ?
C26 C27 H27 118.1 . . ?
C28 C27 H27 118.1 . . ?
C27 C28 C29 118.3(3) . . ?
C27 C28 C30 115.9(3) . . ?
C29 C28 C30 125.6(3) . . ?
N2 C29 C28 130.0(3) . . ?
N2 C29 C24 112.2(3) . . ?
C28 C29 C24 117.6(3) . . ?
N3 C30 C28 126.6(3) . . ?
N3 C30 H30 116.7 . . ?
C28 C30 H30 116.7 . . ?
C33 C31 C26 113.4(5) . . ?
C33B C31 C26 112.5(5) . . ?
C33 C31 C32 113.6(7) . . ?
C26 C31 C32 112.1(4) . . ?
C33B C31 C32B 112.0(7) . . ?
C26 C31 C32B 112.8(4) . . ?
C33B C31 C34B 111.4(8) . . ?
C26 C31 C34B 106.9(4) . . ?
C32B C31 C34B 100.5(6) . . ?
C33 C31 C34 111.9(7) . . ?
C26 C31 C34 104.3(4) . . ?
C32 C31 C34 100.4(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C32B H32D 109.5 . . ?
C31 C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31 C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31 C34B H34D 109.5 . . ?
C31 C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C31 C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C31 C33B H33D 109.5 . . ?
C31 C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31 C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C40 C35 C36 122.0(3) . . ?
C40 C35 N3 121.2(3) . . ?
C36 C35 N3 116.7(3) . . ?
C37 C36 C35 118.0(4) . . ?
C37 C36 C41 120.5(4) . . ?
C35 C36 C41 121.5(3) . . ?
C38 C37 C36 121.0(4) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C39 120.4(4) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C40 121.3(4) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C39 C40 C35 117.3(4) . . ?
C39 C40 C44 121.8(4) . . ?
C35 C40 C44 120.9(3) . . ?
C42 C41 C43 111.0(4) . . ?
C42 C41 C36 113.7(4) . . ?
C43 C41 C36 110.3(4) . . ?
C42 C41 H41 107.2 . . ?
C43 C41 H41 107.2 . . ?
C36 C41 H41 107.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 C45 112.3(4) . . ?
C40 C44 C46 112.3(3) . . ?
C45 C44 C46 108.4(3) . . ?
C40 C44 H44 107.9 . . ?
C45 C44 H44 107.9 . . ?
C46 C44 H44 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si1 C47 H47A 109.5 . . ?
Si1 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si1 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si1 C48 H48A 109.5 . . ?
Si1 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si1 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si1 C49 H49A 109.5 . . ?
Si1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si2 C50 H50A 109.5 . . ?
Si2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si2 C51 H51A 109.5 . . ?
Si2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si2 C52 H52A 109.5 . . ?
Si2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O60 C61 C62 105.9(4) . . ?
O60 C61 H61A 110.6 . . ?
C62 C61 H61A 110.6 . . ?
O60 C61 H61B 110.6 . . ?
C62 C61 H61B 110.6 . . ?
H61A C61 H61B 108.7 . . ?
C63 C62 C61 104.8(4) . . ?
C63 C62 H62A 110.8 . . ?
C61 C62 H62A 110.8 . . ?
C63 C62 H62B 110.8 . . ?
C61 C62 H62B 110.8 . . ?
H62A C62 H62B 108.9 . . ?
C64 C63 C62 104.2(4) . . ?
C64 C63 H63A 110.9 . . ?
C62 C63 H63A 110.9 . . ?
C64 C63 H63B 110.9 . . ?
C62 C63 H63B 110.9 . . ?
H63A C63 H63B 108.9 . . ?
O60 C64 C63 105.2(4) . . ?
O60 C64 H64A 110.7 . . ?
C63 C64 H64A 110.7 . . ?
O60 C64 H64B 110.7 . . ?
C63 C64 H64B 110.7 . . ?
H64A C64 H64B 108.8 . . ?
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 N4 2.629(3) . ?
Ba1 N2 2.685(3) . ?
Ba1 O60 2.783(3) . ?
Ba1 N1 2.797(3) . ?
Ba1 N3 2.810(3) . ?
Ba1 Si2 3.6120(12) . ?
Ba1 Si1 3.7888(11) . ?
N1 C13 1.279(5) . ?
N1 C1 1.445(4) . ?
N2 C19 1.380(4) . ?
N2 C29 1.386(4) . ?
N3 C30 1.282(4) . ?
N3 C35 1.437(4) . ?
N4 Si2 1.675(3) . ?
N4 Si1 1.697(3) . ?
O60 C64 1.429(5) . ?
O60 C61 1.435(5) . ?
Si1 C47 1.880(5) . ?
Si1 C48 1.884(5) . ?
Si1 C49 1.889(5) . ?
Si2 C51 1.877(5) . ?
Si2 C50 1.881(5) . ?
Si2 C52 1.884(4) . ?
C1 C6 1.404(6) . ?
C1 C2 1.409(5) . ?
C2 C3 1.397(5) . ?
C2 C7 1.510(6) . ?
C3 C4 1.380(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(5) . ?
C5 H5 0.9500 . ?
C6 C10 1.519(6) . ?
C7 C8 1.510(7) . ?
C7 C9 1.543(7) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.513(7) . ?
C10 C12 1.528(6) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.449(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.406(5) . ?
C14 C19 1.418(5) . ?
C15 C16 1.390(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(5) . ?
C16 C20 1.537(5) . ?
C17 C18 1.395(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.425(4) . ?
C18 C24 1.439(4) . ?
C20 C22B 1.39(2) . ?
C20 C22 1.494(7) . ?
C20 C23 1.528(7) . ?
C20 C23B 1.53(2) . ?
C20 C21 1.546(8) . ?
C20 C21B 1.62(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24 C25 1.387(5) . ?
C24 C29 1.430(4) . ?
C25 C26 1.392(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(5) . ?
C26 C31 1.540(5) . ?
C27 C28 1.402(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.414(5) . ?
C28 C30 1.456(5) . ?
C30 H30 0.9500 . ?
C31 C33 1.387(11) . ?
C31 C33B 1.392(11) . ?
C31 C32 1.558(9) . ?
C31 C32B 1.579(10) . ?
C31 C34B 1.597(11) . ?
C31 C34 1.627(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C35 C40 1.403(5) . ?
C35 C36 1.406(5) . ?
C36 C37 1.388(5) . ?
C36 C41 1.520(6) . ?
C37 C38 1.377(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.376(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.398(5) . ?
C39 H39 0.9500 . ?
C40 C44 1.512(5) . ?
C41 C42 1.514(6) . ?
C41 C43 1.520(6) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.527(6) . ?
C44 C46 1.556(5) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 C62 1.519(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.496(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.473(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si2 N4 Si1 C47 90.1(3) . . . . ?
Ba1 N4 Si1 C47 -75.3(3) . . . . ?
Si2 N4 Si1 C48 -150.8(3) . . . . ?
Ba1 N4 Si1 C48 43.8(3) . . . . ?
Si2 N4 Si1 C49 -32.3(4) . . . . ?
Ba1 N4 Si1 C49 162.3(3) . . . . ?
Si2 N4 Si1 Ba1 165.4(4) . . . . ?
Si1 N4 Si2 C51 -61.7(3) . . . . ?
Ba1 N4 Si2 C51 104.8(2) . . . . ?
Si1 N4 Si2 C50 62.4(3) . . . . ?
Ba1 N4 Si2 C50 -131.1(2) . . . . ?
Si1 N4 Si2 C52 179.7(2) . . . . ?
Ba1 N4 Si2 C52 -13.9(2) . . . . ?
Si1 N4 Si2 Ba1 -166.5(3) . . . . ?
C13 N1 C1 C6 -95.9(4) . . . . ?
Ba1 N1 C1 C6 71.9(4) . . . . ?
C13 N1 C1 C2 86.3(4) . . . . ?
Ba1 N1 C1 C2 -105.8(3) . . . . ?
C6 C1 C2 C3 3.8(6) . . . . ?
N1 C1 C2 C3 -178.5(4) . . . . ?
C6 C1 C2 C7 -175.7(4) . . . . ?
N1 C1 C2 C7 2.0(6) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C7 C2 C3 C4 178.6(4) . . . . ?
C2 C3 C4 C5 -2.3(7) . . . . ?
C3 C4 C5 C6 2.8(7) . . . . ?
C4 C5 C6 C1 0.0(7) . . . . ?
C4 C5 C6 C10 179.3(4) . . . . ?
C2 C1 C6 C5 -3.4(6) . . . . ?
N1 C1 C6 C5 178.9(4) . . . . ?
C2 C1 C6 C10 177.3(4) . . . . ?
N1 C1 C6 C10 -0.4(6) . . . . ?
C3 C2 C7 C8 73.2(5) . . . . ?
C1 C2 C7 C8 -107.4(5) . . . . ?
C3 C2 C7 C9 -50.1(6) . . . . ?
C1 C2 C7 C9 129.4(5) . . . . ?
C5 C6 C10 C11 46.1(6) . . . . ?
C1 C6 C10 C11 -134.6(4) . . . . ?
C5 C6 C10 C12 -78.3(5) . . . . ?
C1 C6 C10 C12 101.0(5) . . . . ?
C1 N1 C13 C14 175.9(3) . . . . ?
Ba1 N1 C13 C14 10.4(6) . . . . ?
N1 C13 C14 C15 -168.1(4) . . . . ?
N1 C13 C14 C19 10.0(6) . . . . ?
C19 C14 C15 C16 -1.9(6) . . . . ?
C13 C14 C15 C16 176.3(3) . . . . ?
C14 C15 C16 C17 1.8(6) . . . . ?
C14 C15 C16 C20 -178.6(4) . . . . ?
C15 C16 C17 C18 -0.9(5) . . . . ?
C20 C16 C17 C18 179.5(3) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C16 C17 C18 C24 179.3(4) . . . . ?
C29 N2 C19 C14 178.3(3) . . . . ?
Ba1 N2 C19 C14 -36.1(5) . . . . ?
C29 N2 C19 C18 -0.2(4) . . . . ?
Ba1 N2 C19 C18 145.4(2) . . . . ?
C15 C14 C19 N2 -177.4(3) . . . . ?
C13 C14 C19 N2 4.6(6) . . . . ?
C15 C14 C19 C18 1.1(5) . . . . ?
C13 C14 C19 C18 -176.9(3) . . . . ?
C17 C18 C19 N2 178.4(3) . . . . ?
C24 C18 C19 N2 -0.8(4) . . . . ?
C17 C18 C19 C14 -0.4(5) . . . . ?
C24 C18 C19 C14 -179.6(3) . . . . ?
C17 C16 C20 C22B -64.7(15) . . . . ?
C15 C16 C20 C22B 115.8(15) . . . . ?
C17 C16 C20 C22 119.0(5) . . . . ?
C15 C16 C20 C22 -60.6(6) . . . . ?
C17 C16 C20 C23 -4.0(6) . . . . ?
C15 C16 C20 C23 176.5(5) . . . . ?
C17 C16 C20 C23B 169.7(13) . . . . ?
C15 C16 C20 C23B -9.9(13) . . . . ?
C17 C16 C20 C21 -121.6(5) . . . . ?
C15 C16 C20 C21 58.9(5) . . . . ?
C17 C16 C20 C21B 56.9(11) . . . . ?
C15 C16 C20 C21B -122.7(11) . . . . ?
C17 C18 C24 C25 2.5(7) . . . . ?
C19 C18 C24 C25 -178.4(4) . . . . ?
C17 C18 C24 C29 -177.6(3) . . . . ?
C19 C18 C24 C29 1.5(4) . . . . ?
C29 C24 C25 C26 0.7(5) . . . . ?
C18 C24 C25 C26 -179.4(4) . . . . ?
C24 C25 C26 C27 4.3(5) . . . . ?
C24 C25 C26 C31 -174.1(4) . . . . ?
C25 C26 C27 C28 -4.9(6) . . . . ?
C31 C26 C27 C28 173.5(4) . . . . ?
C26 C27 C28 C29 0.3(5) . . . . ?
C26 C27 C28 C30 175.0(3) . . . . ?
C19 N2 C29 C28 -174.7(3) . . . . ?
Ba1 N2 C29 C28 38.1(5) . . . . ?
C19 N2 C29 C24 1.3(4) . . . . ?
Ba1 N2 C29 C24 -145.9(2) . . . . ?
C27 C28 C29 N2 -179.5(3) . . . . ?
C30 C28 C29 N2 6.4(6) . . . . ?
C27 C28 C29 C24 4.7(5) . . . . ?
C30 C28 C29 C24 -169.4(3) . . . . ?
C25 C24 C29 N2 178.2(3) . . . . ?
C18 C24 C29 N2 -1.8(4) . . . . ?
C25 C24 C29 C28 -5.3(5) . . . . ?
C18 C24 C29 C28 174.8(3) . . . . ?
C35 N3 C30 C28 168.3(3) . . . . ?
Ba1 N3 C30 C28 -13.0(5) . . . . ?
C27 C28 C30 N3 165.0(3) . . . . ?
C29 C28 C30 N3 -20.7(6) . . . . ?
C25 C26 C31 C33 -117.6(8) . . . . ?
C27 C26 C31 C33 64.0(8) . . . . ?
C25 C26 C31 C33B 67.7(8) . . . . ?
C27 C26 C31 C33B -110.6(8) . . . . ?
C25 C26 C31 C32 12.6(7) . . . . ?
C27 C26 C31 C32 -165.7(5) . . . . ?
C25 C26 C31 C32B -164.5(6) . . . . ?
C27 C26 C31 C32B 17.2(7) . . . . ?
C25 C26 C31 C34B -54.9(7) . . . . ?
C27 C26 C31 C34B 126.7(6) . . . . ?
C25 C26 C31 C34 120.4(5) . . . . ?
C27 C26 C31 C34 -58.0(6) . . . . ?
C30 N3 C35 C40 92.8(4) . . . . ?
Ba1 N3 C35 C40 -86.0(3) . . . . ?
C30 N3 C35 C36 -91.1(4) . . . . ?
Ba1 N3 C35 C36 90.1(3) . . . . ?
C40 C35 C36 C37 -1.3(6) . . . . ?
N3 C35 C36 C37 -177.3(4) . . . . ?
C40 C35 C36 C41 177.7(4) . . . . ?
N3 C35 C36 C41 1.6(5) . . . . ?
C35 C36 C37 C38 0.8(7) . . . . ?
C41 C36 C37 C38 -178.1(4) . . . . ?
C36 C37 C38 C39 -0.1(8) . . . . ?
C37 C38 C39 C40 -0.2(8) . . . . ?
C38 C39 C40 C35 -0.2(7) . . . . ?
C38 C39 C40 C44 -180.0(4) . . . . ?
C36 C35 C40 C39 1.0(6) . . . . ?
N3 C35 C40 C39 176.9(4) . . . . ?
C36 C35 C40 C44 -179.3(4) . . . . ?
N3 C35 C40 C44 -3.4(5) . . . . ?
C37 C36 C41 C42 37.4(6) . . . . ?
C35 C36 C41 C42 -141.5(4) . . . . ?
C37 C36 C41 C43 -88.0(5) . . . . ?
C35 C36 C41 C43 93.1(4) . . . . ?
C39 C40 C44 C45 90.4(5) . . . . ?
C35 C40 C44 C45 -89.3(4) . . . . ?
C39 C40 C44 C46 -32.1(5) . . . . ?
C35 C40 C44 C46 148.2(4) . . . . ?
C64 O60 C61 C62 29.6(5) . . . . ?
Ba1 O60 C61 C62 -127.1(3) . . . . ?
O60 C61 C62 C63 -8.9(6) . . . . ?
C61 C62 C63 C64 -14.3(5) . . . . ?
C61 O60 C64 C63 -39.4(5) . . . . ?
Ba1 O60 C64 C63 115.9(3) . . . . ?
C62 C63 C64 O60 32.9(5) . . . . ?
