#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:46:39 +0200 (dom 06 de sep de 2020) $
#$Revision: 256118 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/49/7704970.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_7704970
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         'C54 H82 Ba N4 O Si2'
_chemical_formula_sum            'C54 H82 Ba N4 O Si2'
_chemical_formula_weight         996.75
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-07-29 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.3420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4812(4)
_cell_length_b                   18.9373(7)
_cell_length_c                   22.0367(8)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5529
_cell_measurement_theta_min      2.1649
_cell_measurement_wavelength     0.710730
_cell_volume                     5534.5(3)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_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-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0393901
_diffrn_orient_matrix_UB_12      -0.0318334
_diffrn_orient_matrix_UB_13      -0.0230404
_diffrn_orient_matrix_UB_21      -0.0157984
_diffrn_orient_matrix_UB_22      0.0314093
_diffrn_orient_matrix_UB_23      -0.0369529
_diffrn_orient_matrix_UB_31      0.0623244
_diffrn_orient_matrix_UB_32      0.0280811
_diffrn_orient_matrix_UB_33      0.0152134
_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  0.0439
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46571
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_min         2.165
_diffrn_source_current           1.0
_diffrn_source_power             50.0
_diffrn_source_voltage           55.0
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.782
_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    1.196
_exptl_crystal_description       prism
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.630
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         12696
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0556P)²+13.4327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                10369
_reflns_number_total             12696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt02236e2.cif
_cod_data_source_block           PC05025
_cod_depositor_comments
'Adding full bibliography for 7704966--7704975.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7704970
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 0.47713(2) 0.53137(2) 0.26074(2) 0.02697(7) Uani 1 1 d . . . . .
N1A N 0.4773(3) 0.6239(2) 0.17436(18) 0.0530(10) Uani 0.866(2) 1 d D . P A 1
Si1A Si 0.58695(13) 0.66856(9) 0.18360(8) 0.0522(3) Uani 0.866(2) 1 d D . P A 1
H1A H 0.662(4) 0.631(3) 0.235(3) 0.063 Uiso 0.8664 1 d . U P A 1
Si2A Si 0.37270(13) 0.62974(9) 0.12111(8) 0.0522(3) Uani 0.866(2) 1 d D . P A 1
H2A H 0.309(4) 0.571(3) 0.131(3) 0.063 Uiso 0.8664 1 d . U P A 1
C2A C 0.5730(6) 0.7637(4) 0.2017(4) 0.0780(10) Uani 0.866(2) 1 d D . P A 1
H2B H 0.527434 0.786368 0.167612 0.117 Uiso 0.866(2) 1 calc R U P A 1
H2C H 0.639143 0.786717 0.207340 0.117 Uiso 0.866(2) 1 calc R U P A 1
H2D H 0.545155 0.768061 0.239648 0.117 Uiso 0.866(2) 1 calc R U P A 1
C3A C 0.6547(6) 0.6633(4) 0.1162(3) 0.0780(10) Uani 0.866(2) 1 d D . P A 1
H3A H 0.653179 0.614571 0.101127 0.117 Uiso 0.866(2) 1 calc R U P A 1
H3B H 0.724796 0.678409 0.129159 0.117 Uiso 0.866(2) 1 calc R U P A 1
H3C H 0.621273 0.694290 0.083062 0.117 Uiso 0.866(2) 1 calc R U P A 1
C4A C 0.2992(6) 0.7127(4) 0.1209(4) 0.0780(10) Uani 0.866(2) 1 d D . P A 1
H4A H 0.280813 0.719618 0.161583 0.117 Uiso 0.866(2) 1 calc R U P A 1
H4B H 0.237825 0.709613 0.089552 0.117 Uiso 0.866(2) 1 calc R U P A 1
H4C H 0.340094 0.752673 0.111577 0.117 Uiso 0.866(2) 1 calc R U P A 1
C5A C 0.3913(6) 0.6180(5) 0.0400(4) 0.0780(10) Uani 0.866(2) 1 d D . P A 1
H5A H 0.420871 0.661038 0.026111 0.117 Uiso 0.866(2) 1 calc R U P A 1
H5B H 0.326158 0.608740 0.013475 0.117 Uiso 0.866(2) 1 calc R U P A 1
H5C H 0.436765 0.578070 0.037796 0.117 Uiso 0.866(2) 1 calc R U P A 1
N1B N 0.4773(3) 0.6239(2) 0.17436(18) 0.0530(10) Uani 0.134(2) 1 d D . P A 2
Si1B Si 0.5096(8) 0.5920(6) 0.1156(4) 0.0522(3) Uani 0.134(2) 1 d D . P A 2
HI1B H 0.527714 0.542589 0.129285 0.063 Uiso 0.134(2) 1 calc R U P A 2
Si2B Si 0.4346(8) 0.7048(6) 0.1951(5) 0.0522(3) Uani 0.134(2) 1 d D . P A 2
HI2B H 0.395084 0.692582 0.227937 0.063 Uiso 0.134(2) 1 calc R U P A 2
C2B C 0.614(2) 0.615(3) 0.0757(19) 0.0780(10) Uani 0.134(2) 1 d D . P A 2
H2B1 H 0.612223 0.584308 0.039925 0.117 Uiso 0.134(2) 1 calc R U P A 2
H2B2 H 0.606382 0.664529 0.061845 0.117 Uiso 0.134(2) 1 calc R U P A 2
H2B3 H 0.678156 0.609531 0.103995 0.117 Uiso 0.134(2) 1 calc R U P A 2
C3B C 0.392(3) 0.576(3) 0.045(2) 0.0780(10) Uani 0.134(2) 1 d D . P A 2
H3B1 H 0.417209 0.555777 0.009896 0.117 Uiso 0.134(2) 1 calc R U P A 2
H3B2 H 0.344212 0.542860 0.058631 0.117 Uiso 0.134(2) 1 calc R U P A 2
H3B3 H 0.358365 0.620786 0.033411 0.117 Uiso 0.134(2) 1 calc R U P A 2
C4B C 0.535(3) 0.765(3) 0.235(2) 0.0780(10) Uani 0.134(2) 1 d D . P A 2
H4B1 H 0.504147 0.809016 0.245230 0.117 Uiso 0.134(2) 1 calc R U P A 2
H4B2 H 0.569000 0.742013 0.273212 0.117 Uiso 0.134(2) 1 calc R U P A 2
H4B3 H 0.583453 0.774079 0.208175 0.117 Uiso 0.134(2) 1 calc R U P A 2
C5B C 0.339(3) 0.744(3) 0.133(2) 0.0780(10) Uani 0.134(2) 1 d D . P A 2
H5B1 H 0.317173 0.789995 0.147426 0.117 Uiso 0.134(2) 1 calc R U P A 2
H5B2 H 0.368203 0.751227 0.096279 0.117 Uiso 0.134(2) 1 calc R U P A 2
H5B3 H 0.280619 0.712675 0.124048 0.117 Uiso 0.134(2) 1 calc R U P A 2
N6 N 0.5782(2) 0.59556(15) 0.36196(12) 0.0213(5) Uani 1 1 d . . . . .
N11 N 0.6606(2) 0.46270(18) 0.30337(16) 0.0357(7) Uani 1 1 d . . . . .
C12 C 0.6640(3) 0.3931(2) 0.2751(2) 0.0401(10) Uani 1 1 d . . . . .
C13 C 0.6342(3) 0.3336(2) 0.3051(2) 0.0432(10) Uani 1 1 d . . . . .
C14 C 0.6350(4) 0.2682(3) 0.2744(3) 0.0576(14) Uani 1 1 d . . . . .
H14 H 0.615467 0.226640 0.293257 0.069 Uiso 1 1 calc R U . . .
C15 C 0.6637(4) 0.2636(3) 0.2174(3) 0.0634(16) Uani 1 1 d . . . . .
H15 H 0.664294 0.218863 0.197997 0.076 Uiso 1 1 calc R U . . .
C16 C 0.6914(3) 0.3228(3) 0.1884(2) 0.0559(14) Uani 1 1 d . . . . .
H16 H 0.710659 0.318482 0.149186 0.067 Uiso 1 1 calc R U . . .
C17 C 0.6914(3) 0.3902(3) 0.2165(2) 0.0464(11) Uani 1 1 d . . . . .
C18 C 0.6067(3) 0.3376(2) 0.3683(2) 0.0486(11) Uani 1 1 d . . . . .
H18 H 0.571069 0.383363 0.371471 0.058 Uiso 1 1 calc R U . . .
C19 C 0.7013(4) 0.3362(3) 0.4190(3) 0.0631(14) Uani 1 1 d . . . . .
H19A H 0.741414 0.294134 0.413946 0.095 Uiso 1 1 calc R U . . .
H19B H 0.681121 0.334945 0.459547 0.095 Uiso 1 1 calc R U . . .
H19C H 0.741741 0.378612 0.415858 0.095 Uiso 1 1 calc R U . . .
C20 C 0.5376(4) 0.2780(3) 0.3815(3) 0.0703(16) Uani 1 1 d . . . . .
H20A H 0.477635 0.276601 0.348962 0.105 Uiso 1 1 calc R U . . .
H20B H 0.517281 0.286257 0.421402 0.105 Uiso 1 1 calc R U . . .
H20C H 0.573566 0.232930 0.382568 0.105 Uiso 1 1 calc R U . . .
C21 C 0.7224(4) 0.4543(3) 0.1850(2) 0.0543(13) Uani 1 1 d . . . . .
H21 H 0.684811 0.495444 0.198167 0.065 Uiso 1 1 calc R U . . .
C22 C 0.6989(5) 0.4512(5) 0.1142(3) 0.086(2) Uani 1 1 d . . . . .
H22A H 0.741950 0.415625 0.099607 0.129 Uiso 1 1 calc R U . . .
H22B H 0.711921 0.497465 0.097306 0.129 Uiso 1 1 calc R U . . .
H22C H 0.627952 0.438519 0.100498 0.129 Uiso 1 1 calc R U . . .
C23 C 0.8346(5) 0.4699(5) 0.2036(3) 0.100(3) Uani 1 1 d . . . . .
H23A H 0.851568 0.475844 0.248453 0.150 Uiso 1 1 calc R U . . .
H23B H 0.850895 0.513362 0.183308 0.150 Uiso 1 1 calc R U . . .
H23C H 0.873594 0.430584 0.190994 0.150 Uiso 1 1 calc R U . . .
C24 C 0.7425(3) 0.4855(2) 0.33645(18) 0.0337(8) Uani 1 1 d . . . . .
H24 H 0.799268 0.455004 0.340479 0.040 Uiso 1 1 calc R U . . .
C25 C 0.7582(3) 0.55312(19) 0.36856(16) 0.0270(7) Uani 1 1 d . . . . .
C26 C 0.8588(3) 0.5696(2) 0.39427(16) 0.0282(7) Uani 1 1 d . . . . .
H26 H 0.909664 0.536413 0.389533 0.034 Uiso 1 1 calc R U . . .
C27 C 0.8882(3) 0.6321(2) 0.42638(16) 0.0271(7) Uani 1 1 d . . . . .
C28 C 0.8127(3) 0.68069(18) 0.43235(15) 0.0255(7) Uani 1 1 d . . . . .
H28 H 0.830113 0.724041 0.453268 0.031 Uiso 1 1 calc R U . . .
C29 C 0.7128(2) 0.66635(17) 0.40810(15) 0.0225(6) Uani 1 1 d . . . . .
C30 C 0.6820(2) 0.60156(18) 0.37727(15) 0.0232(6) Uani 1 1 d . . . . .
C31 C 0.9985(3) 0.6473(2) 0.45640(18) 0.0330(8) Uani 1 1 d . . . . .
C32 C 1.0720(3) 0.5892(3) 0.4456(3) 0.0590(14) Uani 1 1 d . . . . .
H32A H 1.071014 0.584070 0.401275 0.089 Uiso 1 1 calc R U . . .
H32B H 1.052021 0.544526 0.462343 0.089 Uiso 1 1 calc R U . . .
H32C H 1.140246 0.601803 0.466373 0.089 Uiso 1 1 calc R U . . .
C33 C 1.0321(4) 0.7175(3) 0.4350(3) 0.0625(14) Uani 1 1 d . . . . .
H33A H 1.032590 0.715384 0.390578 0.094 Uiso 1 1 calc R U . . .
H33B H 1.100077 0.728244 0.457168 0.094 Uiso 1 1 calc R U . . .
H33C H 0.985388 0.754468 0.443176 0.094 Uiso 1 1 calc R U . . .
C34 C 1.0043(3) 0.6516(3) 0.5279(2) 0.0559(13) Uani 1 1 d . . . . .
H34A H 1.073398 0.662850 0.547841 0.084 Uiso 1 1 calc R U . . .
H34B H 0.984510 0.606012 0.543216 0.084 Uiso 1 1 calc R U . . .
H34C H 0.958463 0.688457 0.537459 0.084 Uiso 1 1 calc R U . . .
N41 N 0.3484(2) 0.57317(15) 0.34047(13) 0.0227(6) Uani 1 1 d . . . . .
C42 C 0.2590(2) 0.53098(18) 0.33855(16) 0.0244(6) Uani 1 1 d . . . . .
C43 C 0.1754(3) 0.54062(19) 0.29134(17) 0.0300(8) Uani 1 1 d . . . . .
C44 C 0.0925(3) 0.4961(2) 0.2907(2) 0.0397(9) Uani 1 1 d . . . . .
H44 H 0.034811 0.501717 0.259245 0.048 Uiso 1 1 calc R U . . .
C45 C 0.0926(3) 0.4445(2) 0.3344(2) 0.0475(11) Uani 1 1 d . . . . .
H45 H 0.034834 0.415531 0.333415 0.057 Uiso 1 1 calc R U . . .
C46 C 0.1762(3) 0.4345(2) 0.3796(2) 0.0468(11) Uani 1 1 d . . . . .
H46 H 0.175919 0.397993 0.409131 0.056 Uiso 1 1 calc R U . . .
C47 C 0.2613(3) 0.4772(2) 0.38251(18) 0.0344(8) Uani 1 1 d . . . . .
C48 C 0.1718(3) 0.5994(2) 0.2448(2) 0.0448(10) Uani 1 1 d . . . . .
H48 H 0.242550 0.611626 0.240917 0.054 Uiso 1 1 calc R U . . .
C49 C 0.1144(5) 0.5801(4) 0.1815(2) 0.079(2) Uani 1 1 d . . . . .
H49A H 0.146181 0.539012 0.165827 0.118 Uiso 1 1 calc R U . . .
H49B H 0.115484 0.620050 0.153362 0.118 Uiso 1 1 calc R U . . .
H49C H 0.044488 0.568684 0.184292 0.118 Uiso 1 1 calc R U . . .
C50 C 0.1223(5) 0.6656(3) 0.2677(3) 0.0798(19) Uani 1 1 d . . . . .
H50A H 0.052439 0.654852 0.271113 0.120 Uiso 1 1 calc R U . . .
H50B H 0.123309 0.704335 0.238319 0.120 Uiso 1 1 calc R U . . .
H50C H 0.159907 0.679591 0.308190 0.120 Uiso 1 1 calc R U . . .
C51 C 0.3538(3) 0.4656(3) 0.4323(2) 0.0457(10) Uani 1 1 d . . . . .
H51 H 0.413840 0.483664 0.416218 0.055 Uiso 1 1 calc R U . . .
C52 C 0.3726(5) 0.3882(3) 0.4490(3) 0.0690(16) Uani 1 1 d . . . . .
H52A H 0.438049 0.383214 0.476346 0.104 Uiso 1 1 calc R U . . .
H52B H 0.372509 0.360621 0.411345 0.104 Uiso 1 1 calc R U . . .
H52C H 0.319211 0.370836 0.470051 0.104 Uiso 1 1 calc R U . . .
C53 C 0.3449(4) 0.5078(3) 0.4899(2) 0.0629(14) Uani 1 1 d . . . . .
H53A H 0.337394 0.558015 0.479441 0.094 Uiso 1 1 calc R U . . .
H53B H 0.405740 0.500834 0.521114 0.094 Uiso 1 1 calc R U . . .
H53C H 0.285826 0.491603 0.506236 0.094 Uiso 1 1 calc R U . . .
C54 C 0.3539(2) 0.62997(19) 0.37201(16) 0.0257(7) Uani 1 1 d . . . . .
H54 H 0.294942 0.643768 0.386927 0.031 Uiso 1 1 calc R U . . .
C55 C 0.4414(2) 0.67567(18) 0.38742(15) 0.0244(7) Uani 1 1 d . . . . .
C56 C 0.4255(3) 0.74182(19) 0.41405(17) 0.0296(7) Uani 1 1 d . . . . .
H56 H 0.358191 0.754516 0.416630 0.035 Uiso 1 1 calc R U . . .
C57 C 0.5014(3) 0.78929(19) 0.43660(17) 0.0310(8) Uani 1 1 d . . . . .
C58 C 0.6007(3) 0.76820(18) 0.43569(16) 0.0279(7) Uani 1 1 d . . . . .
H58 H 0.655066 0.798587 0.452006 0.033 Uiso 1 1 calc R U . . .
C59 C 0.6203(2) 0.70339(18) 0.41119(15) 0.0233(6) Uani 1 1 d . . . . .
C60 C 0.5419(2) 0.65663(17) 0.38405(14) 0.0212(6) Uani 1 1 d . . . . .
C61 C 0.4786(3) 0.8629(2) 0.4597(2) 0.0411(10) Uani 1 1 d . . . . .
C63A C 0.3680(6) 0.8666(5) 0.4723(6) 0.082(4) Uani 0.660(7) 1 d . . P B 1
H63A H 0.359174 0.831449 0.503513 0.123 Uiso 0.660(7) 1 calc R U P B 1
H63B H 0.355147 0.913896 0.487317 0.123 Uiso 0.660(7) 1 calc R U P B 1
H63C H 0.320569 0.856959 0.434054 0.123 Uiso 0.660(7) 1 calc R U P B 1
C62A C 0.5446(6) 0.8778(4) 0.5212(4) 0.0534(14) Uani 0.660(7) 1 d . . P B 1
H62A H 0.532105 0.842270 0.551300 0.080 Uiso 0.660(7) 1 calc R U P B 1
H62B H 0.615653 0.876014 0.516832 0.080 Uiso 0.660(7) 1 calc R U P B 1
H62C H 0.529044 0.924826 0.535560 0.080 Uiso 0.660(7) 1 calc R U P B 1
C64A C 0.4951(11) 0.9155(4) 0.4126(5) 0.083(4) Uani 0.660(7) 1 d . . P B 1
H64A H 0.451263 0.904487 0.373206 0.125 Uiso 0.660(7) 1 calc R U P B 1
H64B H 0.479084 0.962853 0.426039 0.125 Uiso 0.660(7) 1 calc R U P B 1
H64C H 0.565693 0.914041 0.407311 0.125 Uiso 0.660(7) 1 calc R U P B 1
C62B C 0.5795(11) 0.9082(7) 0.4838(8) 0.0534(14) Uani 0.340(7) 1 d . . P B 2
H62D H 0.620873 0.909915 0.451503 0.080 Uiso 0.340(7) 1 calc R U P B 2
H62E H 0.560915 0.956365 0.493688 0.080 Uiso 0.340(7) 1 calc R U P B 2
H62F H 0.617989 0.885974 0.520811 0.080 Uiso 0.340(7) 1 calc R U P B 2
C63B C 0.4199(13) 0.8610(8) 0.5068(8) 0.0534(14) Uani 0.340(7) 1 d . . P B 2
H63D H 0.407752 0.909324 0.519637 0.080 Uiso 0.340(7) 1 calc R U P B 2
H63E H 0.355254 0.837957 0.491192 0.080 Uiso 0.340(7) 1 calc R U P B 2
H63F H 0.455958 0.834489 0.542150 0.080 Uiso 0.340(7) 1 calc R U P B 2
C64B C 0.4221(13) 0.9064(8) 0.4032(8) 0.0534(14) Uani 0.340(7) 1 d . . P B 2
H64D H 0.463152 0.907548 0.370681 0.080 Uiso 0.340(7) 1 calc R U P B 2
H64E H 0.357061 0.884164 0.387198 0.080 Uiso 0.340(7) 1 calc R U P B 2
H64F H 0.410979 0.954770 0.416344 0.080 Uiso 0.340(7) 1 calc R U P B 2
O81A O 0.3766(5) 0.4077(4) 0.2150(4) 0.065(2) Uani 0.623(6) 1 d . . P A 1
C82A C 0.3447(11) 0.3674(7) 0.2547(7) 0.072(2) Uani 0.623(6) 1 d . . P A 1
H82A H 0.346120 0.394226 0.293391 0.087 Uiso 0.623(6) 1 calc R U P A 1
H82B H 0.391313 0.326877 0.264063 0.087 Uiso 0.623(6) 1 calc R U P A 1
C83A C 0.2386(10) 0.3396(7) 0.2327(7) 0.100(4) Uani 0.623(6) 1 d . . P A 1
H83A H 0.218894 0.309557 0.264720 0.149 Uiso 0.623(6) 1 calc R U P A 1
H83B H 0.191665 0.379398 0.224270 0.149 Uiso 0.623(6) 1 calc R U P A 1
H83C H 0.236894 0.311994 0.194919 0.149 Uiso 0.623(6) 1 calc R U P A 1
C84A C 0.4011(9) 0.3671(5) 0.1632(5) 0.072(2) Uani 0.623(6) 1 d . . P A 1
H84A H 0.348054 0.331383 0.150105 0.087 Uiso 0.623(6) 1 calc R U P A 1
H84B H 0.465847 0.342063 0.176414 0.087 Uiso 0.623(6) 1 calc R U P A 1
C85A C 0.4096(11) 0.4163(11) 0.1082(9) 0.116(7) Uani 0.623(6) 1 d . . P A 1
H85A H 0.426071 0.388176 0.074014 0.174 Uiso 0.623(6) 1 calc R U P A 1
H85B H 0.345210 0.440602 0.094730 0.174 Uiso 0.623(6) 1 calc R U P A 1
H85C H 0.462840 0.451266 0.121003 0.174 Uiso 0.623(6) 1 calc R U P A 1
O81B O 0.3975(10) 0.4218(7) 0.1850(7) 0.065(2) Uani 0.377(6) 1 d . . P A 2
C82B C 0.3619(15) 0.3542(8) 0.1981(8) 0.072(2) Uani 0.377(6) 1 d . . P A 2
H82C H 0.418669 0.320890 0.209904 0.087 Uiso 0.377(6) 1 calc R U P A 2
H82D H 0.315517 0.335063 0.161935 0.087 Uiso 0.377(6) 1 calc R U P A 2
C83B C 0.3016(13) 0.3678(9) 0.2569(8) 0.048(4) Uani 0.377(6) 1 d . . P A 2
H83D H 0.274390 0.322951 0.268829 0.072 Uiso 0.377(6) 1 calc R U P A 2
H83E H 0.348735 0.387187 0.291987 0.072 Uiso 0.377(6) 1 calc R U P A 2
H83F H 0.246268 0.401266 0.244337 0.072 Uiso 0.377(6) 1 calc R U P A 2
C84B C 0.440(2) 0.4224(13) 0.1266(11) 0.072(2) Uani 0.377(6) 1 d . . P A 2
H84C H 0.488770 0.383172 0.127927 0.087 Uiso 0.377(6) 1 calc R U P A 2
H84D H 0.477011 0.467156 0.124323 0.087 Uiso 0.377(6) 1 calc R U P A 2
C85B C 0.3601(18) 0.4151(12) 0.0686(11) 0.100(4) Uani 0.377(6) 1 d . . P A 2
H85D H 0.392511 0.415826 0.032223 0.149 Uiso 0.377(6) 1 calc R U P A 2
H85E H 0.324017 0.370332 0.069936 0.149 Uiso 0.377(6) 1 calc R U P A 2
H85F H 0.312248 0.454392 0.066328 0.149 Uiso 0.377(6) 1 calc R U P A 2
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
N1B Ba1 N6 103.72(11) . . ?
N1A Ba1 N6 103.72(11) . . ?
N1B Ba1 O81B 96.7(3) . . ?
N6 Ba1 O81B 158.0(3) . . ?
N1B Ba1 N41 110.68(12) . . ?
N1A Ba1 N41 110.68(12) . . ?
N6 Ba1 N41 68.28(8) . . ?
O81B Ba1 N41 112.0(3) . . ?
N1A Ba1 O81A 111.4(2) . . ?
N6 Ba1 O81A 144.8(2) . . ?
N41 Ba1 O81A 98.51(18) . . ?
N1B Ba1 N11 116.32(12) . . ?
N1A Ba1 N11 116.32(12) . . ?
N6 Ba1 N11 69.27(8) . . ?
O81B Ba1 N11 94.5(3) . . ?
N41 Ba1 N11 122.04(9) . . ?
O81A Ba1 N11 94.22(17) . . ?
N1B Ba1 Si1B 24.27(19) . . ?
N6 Ba1 Si1B 118.83(18) . . ?
O81B Ba1 Si1B 78.0(4) . . ?
N41 Ba1 Si1B 132.45(19) . . ?
N11 Ba1 Si1B 102.17(19) . . ?
N1A Ba1 Si1A 26.02(9) . . ?
N6 Ba1 Si1A 82.77(6) . . ?
N41 Ba1 Si1A 116.78(6) . . ?
O81A Ba1 Si1A 130.73(19) . . ?
N11 Ba1 Si1A 94.63(8) . . ?
N1B Ba1 Si2B 26.6(2) . . ?
N6 Ba1 Si2B 86.63(18) . . ?
O81B Ba1 Si2B 115.3(4) . . ?
N41 Ba1 Si2B 85.53(19) . . ?
N11 Ba1 Si2B 128.78(19) . . ?
Si1B Ba1 Si2B 50.9(3) . . ?
N1A Ba1 Si2A 24.04(9) . . ?
N6 Ba1 Si2A 121.97(7) . . ?
N41 Ba1 Si2A 101.30(6) . . ?
O81A Ba1 Si2A 92.00(19) . . ?
N11 Ba1 Si2A 134.57(8) . . ?
Si1A Ba1 Si2A 50.06(4) . . ?
Si2A N1A Si1A 131.6(3) . . ?
Si2A N1A Ba1 116.8(2) . . ?
Si1A N1A Ba1 111.60(19) . . ?
N1A Si1A C2A 113.1(3) . . ?
N1A Si1A C3A 114.7(3) . . ?
C2A Si1A C3A 107.6(4) . . ?
N1A Si1A Ba1 42.38(14) . . ?
C2A Si1A Ba1 122.4(3) . . ?
C3A Si1A Ba1 129.8(3) . . ?
N1A Si1A H1A 108(2) . . ?
C2A Si1A H1A 112(2) . . ?
C3A Si1A H1A 102(2) . . ?
Ba1 Si1A H1A 66(2) . . ?
N1A Si2A C4A 116.2(3) . . ?
N1A Si2A C5A 115.1(3) . . ?
C4A Si2A C5A 105.2(4) . . ?
N1A Si2A Ba1 39.18(14) . . ?
C4A Si2A Ba1 123.9(3) . . ?
C5A Si2A Ba1 130.5(3) . . ?
N1A Si2A H2A 107(2) . . ?
C4A Si2A H2A 109(2) . . ?
C5A Si2A H2A 104(2) . . ?
Ba1 Si2A H2A 68(2) . . ?
Si1A C2A H2B 109.5 . . ?
Si1A C2A H2C 109.5 . . ?
H2B C2A H2C 109.5 . . ?
Si1A C2A H2D 109.5 . . ?
H2B C2A H2D 109.5 . . ?
H2C C2A H2D 109.5 . . ?
Si1A C3A H3A 109.5 . . ?
Si1A C3A H3B 109.5 . . ?
H3A C3A H3B 109.5 . . ?
Si1A C3A H3C 109.5 . . ?
H3A C3A H3C 109.5 . . ?
H3B C3A H3C 109.5 . . ?
Si2A C4A H4A 109.5 . . ?
Si2A C4A H4B 109.5 . . ?
H4A C4A H4B 109.5 . . ?
Si2A C4A H4C 109.5 . . ?
H4A C4A H4C 109.5 . . ?
H4B C4A H4C 109.5 . . ?
Si2A C5A H5A 109.5 . . ?
Si2A C5A H5B 109.5 . . ?
H5A C5A H5B 109.5 . . ?
Si2A C5A H5C 109.5 . . ?
H5A C5A H5C 109.5 . . ?
H5B C5A H5C 109.5 . . ?
Si1B N1B Si2B 136.0(6) . . ?
Si1B N1B Ba1 112.7(4) . . ?
Si2B N1B Ba1 111.2(4) . . ?
N1B Si1B C2B 131.0(17) . . ?
N1B Si1B C3B 113.4(16) . . ?
C2B Si1B C3B 103.2(17) . . ?
N1B Si1B Ba1 43.0(3) . . ?
C2B Si1B Ba1 138.4(15) . . ?
C3B Si1B Ba1 116.1(14) . . ?
N1B Si1B HI1B 101.7 . . ?
C2B Si1B HI1B 101.7 . . ?
C3B Si1B HI1B 101.7 . . ?
Ba1 Si1B HI1B 58.8 . . ?
N1B Si2B C5B 112.7(19) . . ?
N1B Si2B C4B 114.7(19) . . ?
C5B Si2B C4B 117(3) . . ?
N1B Si2B Ba1 42.2(3) . . ?
C5B Si2B Ba1 134.7(18) . . ?
C4B Si2B Ba1 108.4(18) . . ?
N1B Si2B HI2B 103.4 . . ?
C5B Si2B HI2B 103.4 . . ?
C4B Si2B HI2B 103.4 . . ?
Ba1 Si2B HI2B 64.2 . . ?
Si1B C2B H2B1 109.5 . . ?
Si1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
Si1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
Si1B C3B H3B1 109.5 . . ?
Si1B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
Si1B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
Si2B C4B H4B1 109.5 . . ?
Si2B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
Si2B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
Si2B C5B H5B1 109.5 . . ?
Si2B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
Si2B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
C60 N6 C30 104.7(3) . . ?
C60 N6 Ba1 120.88(19) . . ?
C30 N6 Ba1 125.4(2) . . ?
C24 N11 C12 117.1(3) . . ?
C24 N11 Ba1 130.6(3) . . ?
C12 N11 Ba1 111.6(2) . . ?
C13 C12 C17 123.1(4) . . ?
C13 C12 N11 119.4(4) . . ?
C17 C12 N11 117.4(4) . . ?
C12 C13 C14 116.9(5) . . ?
C12 C13 C18 122.3(4) . . ?
C14 C13 C18 120.7(5) . . ?
C15 C14 C13 121.2(5) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 120.7(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 117.1(5) . . ?
C12 C17 C21 122.3(4) . . ?
C16 C17 C21 120.5(4) . . ?
C13 C18 C20 113.6(4) . . ?
C13 C18 C19 111.2(4) . . ?
C20 C18 C19 107.7(5) . . ?
C13 C18 H18 108.0 . . ?
C20 C18 H18 108.0 . . ?
C19 C18 H18 108.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 C23 112.4(5) . . ?
C17 C21 C22 114.6(5) . . ?
C23 C21 C22 107.0(5) . . ?
C17 C21 H21 107.5 . . ?
C23 C21 H21 107.5 . . ?
C22 C21 H21 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N11 C24 C25 127.2(3) . . ?
N11 C24 H24 116.4 . . ?
C25 C24 H24 116.4 . . ?
C26 C25 C30 118.1(3) . . ?
C26 C25 C24 115.8(3) . . ?
C30 C25 C24 126.1(3) . . ?
C27 C26 C25 123.8(3) . . ?
C27 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
C28 C27 C26 117.4(3) . . ?
C28 C27 C31 119.9(3) . . ?
C26 C27 C31 122.6(3) . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 122.2(3) . . ?
C28 C29 C59 132.5(3) . . ?
C30 C29 C59 105.1(3) . . ?
N6 C30 C25 129.8(3) . . ?
N6 C30 C29 112.5(3) . . ?
C25 C30 C29 117.7(3) . . ?
C33 C31 C32 110.3(4) . . ?
C33 C31 C27 110.5(4) . . ?
C32 C31 C27 113.7(3) . . ?
C33 C31 C34 107.9(4) . . ?
C32 C31 C34 106.1(4) . . ?
C27 C31 C34 108.1(3) . . ?
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 . . ?
C54 N41 C42 116.8(3) . . ?
C54 N41 Ba1 126.8(2) . . ?
C42 N41 Ba1 115.78(19) . . ?
C43 C42 C47 121.5(3) . . ?
C43 C42 N41 120.4(3) . . ?
C47 C42 N41 117.9(3) . . ?
C44 C43 C42 117.7(4) . . ?
C44 C43 C48 120.6(3) . . ?
C42 C43 C48 121.6(3) . . ?
C45 C44 C43 121.5(4) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C46 120.3(4) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C47 120.9(4) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C42 118.2(4) . . ?
C46 C47 C51 120.7(4) . . ?
C42 C47 C51 121.1(3) . . ?
C43 C48 C49 113.4(4) . . ?
C43 C48 C50 109.9(4) . . ?
C49 C48 C50 108.5(5) . . ?
C43 C48 H48 108.3 . . ?
C49 C48 H48 108.3 . . ?
C50 C48 H48 108.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 C52 113.1(4) . . ?
C47 C51 C53 110.4(4) . . ?
C52 C51 C53 109.8(4) . . ?
C47 C51 H51 107.8 . . ?
C52 C51 H51 107.8 . . ?
C53 C51 H51 107.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N41 C54 C55 126.5(3) . . ?
N41 C54 H54 116.7 . . ?
C55 C54 H54 116.7 . . ?
C56 C55 C60 117.7(3) . . ?
C56 C55 C54 116.5(3) . . ?
C60 C55 C54 125.4(3) . . ?
C57 C56 C55 124.4(3) . . ?
C57 C56 H56 117.8 . . ?
C55 C56 H56 117.8 . . ?
C56 C57 C58 117.1(3) . . ?
C56 C57 C61 122.0(3) . . ?
C58 C57 C61 120.9(3) . . ?
C59 C58 C57 120.5(3) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C58 C59 C60 122.3(3) . . ?
C58 C59 C29 132.5(3) . . ?
C60 C59 C29 105.1(3) . . ?
N6 C60 C55 129.5(3) . . ?
N6 C60 C59 112.6(3) . . ?
C55 C60 C59 117.7(3) . . ?
C64A C61 C62A 111.4(6) . . ?
C63B C61 C57 113.1(7) . . ?
C64A C61 C57 108.3(5) . . ?
C62A C61 C57 110.3(4) . . ?
C64A C61 C63A 111.1(7) . . ?
C62A C61 C63A 105.0(6) . . ?
C57 C61 C63A 110.8(4) . . ?
C63B C61 C64B 109.8(10) . . ?
C57 C61 C64B 108.2(6) . . ?
C63B C61 C62B 108.7(9) . . ?
C57 C61 C62B 112.6(6) . . ?
C64B C61 C62B 103.9(9) . . ?
C61 C63A H63A 109.5 . . ?
C61 C63A H63B 109.5 . . ?
H63A C63A H63B 109.5 . . ?
C61 C63A H63C 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C61 C62A H62A 109.5 . . ?
C61 C62A H62B 109.5 . . ?
H62A C62A H62B 109.5 . . ?
C61 C62A H62C 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
C61 C64A H64A 109.5 . . ?
C61 C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C61 C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C61 C62B H62D 109.5 . . ?
C61 C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
C61 C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
C61 C63B H63D 109.5 . . ?
C61 C63B H63E 109.5 . . ?
H63D C63B H63E 109.5 . . ?
C61 C63B H63F 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
C61 C64B H64D 109.5 . . ?
C61 C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C61 C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C82A O81A C84A 111.6(9) . . ?
C82A O81A Ba1 116.6(8) . . ?
C84A O81A Ba1 123.9(6) . . ?
O81A C82A C83A 113.4(12) . . ?
O81A C82A H82A 108.9 . . ?
C83A C82A H82A 108.9 . . ?
O81A C82A H82B 108.9 . . ?
C83A C82A H82B 108.9 . . ?
H82A C82A H82B 107.7 . . ?
C82A C83A H83A 109.5 . . ?
C82A C83A H83B 109.5 . . ?
H83A C83A H83B 109.5 . . ?
C82A C83A H83C 109.5 . . ?
H83A C83A H83C 109.5 . . ?
H83B C83A H83C 109.5 . . ?
O81A C84A C85A 110.7(9) . . ?
O81A C84A H84A 109.5 . . ?
C85A C84A H84A 109.5 . . ?
O81A C84A H84B 109.5 . . ?
C85A C84A H84B 109.5 . . ?
H84A C84A H84B 108.1 . . ?
C84A C85A H85A 109.5 . . ?
C84A C85A H85B 109.5 . . ?
H85A C85A H85B 109.5 . . ?
C84A C85A H85C 109.5 . . ?
H85A C85A H85C 109.5 . . ?
H85B C85A H85C 109.5 . . ?
C82B O81B C84B 112.1(14) . . ?
C82B O81B Ba1 131.9(12) . . ?
C84B O81B Ba1 110.3(11) . . ?
O81B C82B C83B 104.4(12) . . ?
O81B C82B H82C 110.9 . . ?
C83B C82B H82C 110.9 . . ?
O81B C82B H82D 110.9 . . ?
C83B C82B H82D 110.9 . . ?
H82C C82B H82D 108.9 . . ?
C82B C83B H83D 109.5 . . ?
C82B C83B H83E 109.5 . . ?
H83D C83B H83E 109.5 . . ?
C82B C83B H83F 109.5 . . ?
H83D C83B H83F 109.5 . . ?
H83E C83B H83F 109.5 . . ?
O81B C84B C85B 114(2) . . ?
O81B C84B H84C 108.9 . . ?
C85B C84B H84C 108.9 . . ?
O81B C84B H84D 108.9 . . ?
C85B C84B H84D 108.9 . . ?
H84C C84B H84D 107.7 . . ?
C84B C85B H85D 109.5 . . ?
C84B C85B H85E 109.5 . . ?
H85D C85B H85E 109.5 . . ?
C84B C85B H85F 109.5 . . ?
H85D C85B H85F 109.5 . . ?
H85E C85B H85F 109.5 . . ?
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 N1B 2.587(4) . ?
Ba1 N1A 2.587(4) . ?
Ba1 N6 2.687(3) . ?
Ba1 O81B 2.756(13) . ?
Ba1 N41 2.796(3) . ?
Ba1 O81A 2.802(7) . ?
Ba1 N11 2.803(3) . ?
Ba1 Si1B 3.498(10) . ?
Ba1 Si1A 3.5686(16) . ?
Ba1 Si2B 3.593(11) . ?
Ba1 Si2A 3.6558(16) . ?
N1A Si2A 1.668(4) . ?
N1A Si1A 1.684(4) . ?
Si1A C2A 1.862(8) . ?
Si1A C3A 1.881(8) . ?
Si1A H1A 1.54(6) . ?
Si2A C4A 1.857(8) . ?
Si2A C5A 1.862(8) . ?
Si2A H2A 1.45(6) . ?
C2A H2B 0.9800 . ?
C2A H2C 0.9800 . ?
C2A H2D 0.9800 . ?
C3A H3A 0.9800 . ?
C3A H3B 0.9800 . ?
C3A H3C 0.9800 . ?
C4A H4A 0.9800 . ?
C4A H4B 0.9800 . ?
C4A H4C 0.9800 . ?
C5A H5A 0.9800 . ?
C5A H5B 0.9800 . ?
C5A H5C 0.9800 . ?
N1B Si1B 1.559(10) . ?
N1B Si2B 1.727(12) . ?
Si1B C2B 1.84(2) . ?
Si1B C3B 2.03(4) . ?
Si1B HI1B 1.0000 . ?
Si2B C5B 1.86(2) . ?
Si2B C4B 1.86(2) . ?
Si2B HI2B 1.0000 . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 0.9800 . ?
N6 C60 1.379(4) . ?
N6 C30 1.383(4) . ?
N11 C24 1.284(5) . ?
N11 C12 1.461(5) . ?
C12 C13 1.400(7) . ?
C12 C17 1.407(6) . ?
C13 C14 1.412(6) . ?
C13 C18 1.506(7) . ?
C14 C15 1.380(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.419(6) . ?
C16 H16 0.9500 . ?
C17 C21 1.494(8) . ?
C18 C20 1.524(7) . ?
C18 C19 1.538(7) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.524(8) . ?
C21 C22 1.538(7) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.460(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.408(5) . ?
C25 C30 1.416(5) . ?
C26 C27 1.398(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(5) . ?
C27 C31 1.543(5) . ?
C28 C29 1.384(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.428(4) . ?
C29 C59 1.443(5) . ?
C31 C33 1.507(7) . ?
C31 C32 1.527(6) . ?
C31 C34 1.566(6) . ?
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 . ?
N41 C54 1.276(4) . ?
N41 C42 1.440(4) . ?
C42 C43 1.402(5) . ?
C42 C47 1.402(5) . ?
C43 C44 1.398(5) . ?
C43 C48 1.508(6) . ?
C44 C45 1.372(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.396(6) . ?
C46 H46 0.9500 . ?
C47 C51 1.522(6) . ?
C48 C49 1.514(6) . ?
C48 C50 1.547(8) . ?
C48 H48 1.0000 . ?
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 C52 1.522(7) . ?
C51 C53 1.523(7) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.453(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.416(5) . ?
C55 C60 1.417(5) . ?
C56 C57 1.386(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.401(5) . ?
C57 C61 1.533(5) . ?
C58 C59 1.385(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.426(4) . ?
C61 C63B 1.414(17) . ?
C61 C64A 1.485(10) . ?
C61 C62A 1.510(8) . ?
C61 C63A 1.567(9) . ?
C61 C64B 1.572(17) . ?
C61 C62B 1.616(15) . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
O81A C82A 1.291(16) . ?
O81A C84A 1.462(12) . ?
C82A C83A 1.519(18) . ?
C82A H82A 0.9900 . ?
C82A H82B 0.9900 . ?
C83A H83A 0.9800 . ?
C83A H83B 0.9800 . ?
C83A H83C 0.9800 . ?
C84A C85A 1.55(2) . ?
C84A H84A 0.9900 . ?
C84A H84B 0.9900 . ?
C85A H85A 0.9800 . ?
C85A H85B 0.9800 . ?
C85A H85C 0.9800 . ?
O81B C82B 1.42(2) . ?
O81B C84B 1.50(3) . ?
C82B C83B 1.67(2) . ?
C82B H82C 0.9900 . ?
C82B H82D 0.9900 . ?
C83B H83D 0.9800 . ?
C83B H83E 0.9800 . ?
C83B H83F 0.9800 . ?
C84B C85B 1.52(3) . ?
C84B H84C 0.9900 . ?
C84B H84D 0.9900 . ?
C85B H85D 0.9800 . ?
C85B H85E 0.9800 . ?
C85B H85F 0.9800 . ?
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
Si2A N1A Si1A C2A 66.0(5) . . . . ?
Ba1 N1A Si1A C2A -113.4(3) . . . . ?
Si2A N1A Si1A C3A -57.9(5) . . . . ?
Ba1 N1A Si1A C3A 122.7(3) . . . . ?
Si2A N1A Si1A Ba1 179.4(5) . . . . ?
Si1A N1A Si2A C4A -67.1(5) . . . . ?
Ba1 N1A Si2A C4A 112.3(3) . . . . ?
Si1A N1A Si2A C5A 56.6(5) . . . . ?
Ba1 N1A Si2A C5A -124.0(3) . . . . ?
Si1A N1A Si2A Ba1 -179.4(5) . . . . ?
Si2B N1B Si1B C2B 63(2) . . . . ?
Ba1 N1B Si1B C2B -121(2) . . . . ?
Si2B N1B Si1B C3B -71.8(19) . . . . ?
Ba1 N1B Si1B C3B 103.8(18) . . . . ?
Si2B N1B Si1B Ba1 -175.6(9) . . . . ?
Si1B N1B Si2B C5B 43(2) . . . . ?
Ba1 N1B Si2B C5B -132(2) . . . . ?
Si1B N1B Si2B C4B -94(2) . . . . ?
Ba1 N1B Si2B C4B 90.5(19) . . . . ?
Si1B N1B Si2B Ba1 175.6(9) . . . . ?
C24 N11 C12 C13 95.1(5) . . . . ?
Ba1 N11 C12 C13 -92.8(4) . . . . ?
C24 N11 C12 C17 -88.9(5) . . . . ?
Ba1 N11 C12 C17 83.2(3) . . . . ?
C17 C12 C13 C14 1.6(6) . . . . ?
N11 C12 C13 C14 177.4(4) . . . . ?
C17 C12 C13 C18 179.0(4) . . . . ?
N11 C12 C13 C18 -5.2(6) . . . . ?
C12 C13 C14 C15 -0.1(7) . . . . ?
C18 C13 C14 C15 -177.6(4) . . . . ?
C13 C14 C15 C16 -0.7(8) . . . . ?
C14 C15 C16 C17 0.2(7) . . . . ?
C13 C12 C17 C16 -2.2(6) . . . . ?
N11 C12 C17 C16 -178.0(4) . . . . ?
C13 C12 C17 C21 179.6(4) . . . . ?
N11 C12 C17 C21 3.8(6) . . . . ?
C15 C16 C17 C12 1.2(6) . . . . ?
C15 C16 C17 C21 179.5(4) . . . . ?
C12 C13 C18 C20 156.1(4) . . . . ?
C14 C13 C18 C20 -26.6(6) . . . . ?
C12 C13 C18 C19 -82.2(5) . . . . ?
C14 C13 C18 C19 95.1(5) . . . . ?
C12 C17 C21 C23 86.6(6) . . . . ?
C16 C17 C21 C23 -91.5(5) . . . . ?
C12 C17 C21 C22 -150.9(5) . . . . ?
C16 C17 C21 C22 30.9(6) . . . . ?
C12 N11 C24 C25 179.3(4) . . . . ?
Ba1 N11 C24 C25 9.0(6) . . . . ?
N11 C24 C25 C26 -171.1(4) . . . . ?
N11 C24 C25 C30 10.7(7) . . . . ?
C30 C25 C26 C27 -1.9(6) . . . . ?
C24 C25 C26 C27 179.7(4) . . . . ?
C25 C26 C27 C28 -0.7(5) . . . . ?
C25 C26 C27 C31 177.4(3) . . . . ?
C26 C27 C28 C29 1.1(5) . . . . ?
C31 C27 C28 C29 -177.0(3) . . . . ?
C27 C28 C29 C30 1.2(5) . . . . ?
C27 C28 C29 C59 174.7(3) . . . . ?
C60 N6 C30 C25 176.9(3) . . . . ?
Ba1 N6 C30 C25 -36.3(5) . . . . ?
C60 N6 C30 C29 -0.9(4) . . . . ?
Ba1 N6 C30 C29 145.9(2) . . . . ?
C26 C25 C30 N6 -173.6(3) . . . . ?
C24 C25 C30 N6 4.5(6) . . . . ?
C26 C25 C30 C29 4.1(5) . . . . ?
C24 C25 C30 C29 -177.7(3) . . . . ?
C28 C29 C30 N6 174.2(3) . . . . ?
C59 C29 C30 N6 -0.8(4) . . . . ?
C28 C29 C30 C25 -3.9(5) . . . . ?
C59 C29 C30 C25 -178.9(3) . . . . ?
C28 C27 C31 C33 -55.2(5) . . . . ?
C26 C27 C31 C33 126.7(4) . . . . ?
C28 C27 C31 C32 -179.9(4) . . . . ?
C26 C27 C31 C32 2.1(6) . . . . ?
C28 C27 C31 C34 62.6(5) . . . . ?
C26 C27 C31 C34 -115.4(4) . . . . ?
C54 N41 C42 C43 92.0(4) . . . . ?
Ba1 N41 C42 C43 -79.4(3) . . . . ?
C54 N41 C42 C47 -92.4(4) . . . . ?
Ba1 N41 C42 C47 96.2(3) . . . . ?
C47 C42 C43 C44 2.1(5) . . . . ?
N41 C42 C43 C44 177.5(3) . . . . ?
C47 C42 C43 C48 178.7(4) . . . . ?
N41 C42 C43 C48 -5.9(5) . . . . ?
C42 C43 C44 C45 -0.3(6) . . . . ?
C48 C43 C44 C45 -176.9(4) . . . . ?
C43 C44 C45 C46 -1.3(7) . . . . ?
C44 C45 C46 C47 1.1(7) . . . . ?
C45 C46 C47 C42 0.6(7) . . . . ?
C45 C46 C47 C51 -179.6(4) . . . . ?
C43 C42 C47 C46 -2.2(6) . . . . ?
N41 C42 C47 C46 -177.8(3) . . . . ?
C43 C42 C47 C51 177.9(4) . . . . ?
N41 C42 C47 C51 2.4(5) . . . . ?
C44 C43 C48 C49 -36.7(6) . . . . ?
C42 C43 C48 C49 146.8(4) . . . . ?
C44 C43 C48 C50 84.9(5) . . . . ?
C42 C43 C48 C50 -91.6(5) . . . . ?
C46 C47 C51 C52 35.0(6) . . . . ?
C42 C47 C51 C52 -145.2(4) . . . . ?
C46 C47 C51 C53 -88.4(5) . . . . ?
C42 C47 C51 C53 91.4(5) . . . . ?
C42 N41 C54 C55 171.2(3) . . . . ?
Ba1 N41 C54 C55 -18.5(5) . . . . ?
N41 C54 C55 C56 169.8(3) . . . . ?
N41 C54 C55 C60 -17.2(6) . . . . ?
C60 C55 C56 C57 0.5(5) . . . . ?
C54 C55 C56 C57 174.0(3) . . . . ?
C55 C56 C57 C58 -3.5(6) . . . . ?
C55 C56 C57 C61 174.5(4) . . . . ?
C56 C57 C58 C59 2.1(5) . . . . ?
C61 C57 C58 C59 -175.9(4) . . . . ?
C57 C58 C59 C60 2.3(5) . . . . ?
C57 C58 C59 C29 -174.9(4) . . . . ?
C28 C29 C59 C58 5.4(7) . . . . ?
C30 C29 C59 C58 179.6(4) . . . . ?
C28 C29 C59 C60 -172.2(4) . . . . ?
C30 C29 C59 C60 2.1(3) . . . . ?
C30 N6 C60 C55 -172.4(3) . . . . ?
Ba1 N6 C60 C55 39.0(4) . . . . ?
C30 N6 C60 C59 2.4(4) . . . . ?
Ba1 N6 C60 C59 -146.3(2) . . . . ?
C56 C55 C60 N6 178.4(3) . . . . ?
C54 C55 C60 N6 5.5(6) . . . . ?
C56 C55 C60 C59 3.9(5) . . . . ?
C54 C55 C60 C59 -169.0(3) . . . . ?
C58 C59 C60 N6 179.3(3) . . . . ?
C29 C59 C60 N6 -2.9(4) . . . . ?
C58 C59 C60 C55 -5.3(5) . . . . ?
C29 C59 C60 C55 172.5(3) . . . . ?
C56 C57 C61 C63B 56.1(9) . . . . ?
C58 C57 C61 C63B -126.0(9) . . . . ?
C56 C57 C61 C64A -105.3(7) . . . . ?
C58 C57 C61 C64A 72.6(7) . . . . ?
C56 C57 C61 C62A 132.6(5) . . . . ?
C58 C57 C61 C62A -49.5(6) . . . . ?
C56 C57 C61 C63A 16.8(7) . . . . ?
C58 C57 C61 C63A -165.3(6) . . . . ?
C56 C57 C61 C64B -65.8(8) . . . . ?
C58 C57 C61 C64B 112.1(8) . . . . ?
C56 C57 C61 C62B 179.9(7) . . . . ?
C58 C57 C61 C62B -2.2(9) . . . . ?
C84A O81A C82A C83A -73.3(13) . . . . ?
Ba1 O81A C82A C83A 136.3(9) . . . . ?
C82A O81A C84A C85A 163.9(11) . . . . ?
Ba1 O81A C84A C85A -48.3(12) . . . . ?
C84B O81B C82B C83B -170.8(15) . . . . ?
Ba1 O81B C82B C83B 39.0(19) . . . . ?
C82B O81B C84B C85B 71(2) . . . . ?
Ba1 O81B C84B C85B -132.2(16) . . . . ?
