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#$Date: 2025-07-06 20:03:33 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300964 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/80/7718014.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_7718014
loop_
_publ_author_name
'Haynes, Matthew D.'
'O'Reilly, Andrea'
'Poole, Alice J. M.'
'Roper, Aisling F.'
'Thum, Stefan'
'Morris, Louis J.'
'Coles, Martyn P.'
'Fulton, J. Robin'
'Harder, Sjoerd'
'Turner, Zoë R'
'O'Hare, Dermot'
_publ_section_title
;
 Heavier alkaline earth and heterobimetallic s-block "ate" complexes of a
 di(amido)siloxane ligand: solid-state structure and dynamic
 solution-phase behaviour.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4542
_journal_page_last               4555
_journal_paper_doi               10.1039/d5dt00044k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C56 H92 Ba2 N4 O2 Si4'
_chemical_formula_weight         1240.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-12-18 deposited with the CCDC.	2025-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.4290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5088(2)
_cell_length_b                   17.9946(2)
_cell_length_c                   19.4082(3)
_cell_measurement_temperature    150(2)
_cell_volume                     6095.97(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71967
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.415
_diffrn_reflns_theta_min         3.528
_exptl_absorpt_coefficient_mu    11.042
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             2560
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0193
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0289P)²+6.1862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6225
_reflns_number_total             6380
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00044k2.cif
_cod_data_source_block           009mdh24_mdh
_cod_depositor_comments
'Adding full bibliography for 7718002--7718016.cif.'
_cod_original_cell_volume        6095.96(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7718014
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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 0.53847(2) 0.72429(2) 0.64444(2) 0.01301(4) Uani 1 1 d . . . . .
Si1 Si 0.66813(3) 0.82169(2) 0.59641(2) 0.01721(9) Uani 1 1 d . . . . .
Si2 Si 0.67384(3) 0.83443(2) 0.76517(2) 0.01636(9) Uani 1 1 d . . . . .
O1 O 0.65714(7) 0.81615(7) 0.67793(6) 0.0204(2) Uani 1 1 d . . . . .
N1 N 0.59645(9) 0.76766(7) 0.54798(8) 0.0178(3) Uani 1 1 d . . . . .
N2 N 0.62171(8) 0.76661(7) 0.78769(7) 0.0144(3) Uani 1 1 d . . . . .
C1 C 0.77822(12) 0.82841(14) 0.81611(12) 0.0379(5) Uani 1 1 d . . . . .
H1A H 0.7980 0.7809 0.8054 0.057 Uiso 1 1 calc R U . . .
H1B H 0.7870 0.8319 0.8687 0.057 Uiso 1 1 calc R U . . .
H1C H 0.8047 0.8693 0.8012 0.057 Uiso 1 1 calc R U . . .
C2 C 0.64395(14) 0.93454(10) 0.76303(11) 0.0325(4) Uani 1 1 d . . . . .
H2A H 0.6705 0.9639 0.7363 0.049 Uiso 1 1 calc R U . . .
H2B H 0.6573 0.9533 0.8131 0.049 Uiso 1 1 calc R U . . .
H2C H 0.5885 0.9385 0.7386 0.049 Uiso 1 1 calc R U . . .
C3 C 0.76696(13) 0.78909(13) 0.60736(14) 0.0380(5) Uani 1 1 d . . . . .
H3A H 0.8042 0.8256 0.6358 0.057 Uiso 1 1 calc R U . . .
H3B H 0.7724 0.7833 0.5591 0.057 Uiso 1 1 calc R U . . .
H3C H 0.7762 0.7412 0.6329 0.057 Uiso 1 1 calc R U . . .
C4 C 0.66044(14) 0.92267(10) 0.57296(11) 0.0322(4) Uani 1 1 d . . . . .
H4A H 0.6103 0.9413 0.5719 0.048 Uiso 1 1 calc R U . . .
H4B H 0.6659 0.9297 0.5249 0.048 Uiso 1 1 calc R U . . .
H4C H 0.7010 0.9500 0.6098 0.048 Uiso 1 1 calc R U . . .
C5 C 0.57067(10) 0.72357(8) 0.48657(9) 0.0152(3) Uani 1 1 d . . . . .
C6 C 0.52556(10) 0.75320(10) 0.41734(9) 0.0194(3) Uani 1 1 d . . . . .
C7 C 0.49457(12) 0.70640(12) 0.35776(10) 0.0299(4) Uani 1 1 d . . . . .
H7 H 0.4648 0.7270 0.3121 0.036 Uiso 1 1 calc R U . . .
C8 C 0.50624(13) 0.63028(12) 0.36371(12) 0.0357(5) Uani 1 1 d . . . . .
H8 H 0.4843 0.5989 0.3227 0.043 Uiso 1 1 calc R U . . .
C9 C 0.55018(11) 0.60076(10) 0.43000(11) 0.0278(4) Uani 1 1 d . . . . .
H9 H 0.5583 0.5486 0.4340 0.033 Uiso 1 1 calc R U . . .
C10 C 0.58308(9) 0.64520(9) 0.49147(9) 0.0173(3) Uani 1 1 d . . . . .
C11 C 0.51443(11) 0.83652(10) 0.40776(10) 0.0249(4) Uani 1 1 d . . . . .
H11 H 0.5214 0.8585 0.4569 0.030 Uiso 1 1 calc R U . . .
C12 C 0.43508(14) 0.85919(14) 0.35670(12) 0.0382(5) Uani 1 1 d . . . . .
H12A H 0.4296 0.8449 0.3065 0.057 Uiso 1 1 calc R U . . .
H12B H 0.4290 0.9131 0.3591 0.057 Uiso 1 1 calc R U . . .
H12C H 0.3957 0.8341 0.3717 0.057 Uiso 1 1 calc R U . . .
C13 C 0.57665(15) 0.86851(13) 0.38079(15) 0.0437(5) Uani 1 1 d . . . . .
H13A H 0.6271 0.8534 0.4139 0.066 Uiso 1 1 calc R U . . .
H13B H 0.5731 0.9229 0.3795 0.066 Uiso 1 1 calc R U . . .
H13C H 0.5696 0.8497 0.3316 0.066 Uiso 1 1 calc R U . . .
C14 C 0.63388(10) 0.60836(9) 0.56107(9) 0.0191(3) Uani 1 1 d . . . . .
H14 H 0.6500 0.6474 0.5999 0.023 Uiso 1 1 calc R U . . .
C15 C 0.70671(11) 0.57630(12) 0.55114(12) 0.0316(4) Uani 1 1 d . . . . .
H15A H 0.6927 0.5363 0.5148 0.047 Uiso 1 1 calc R U . . .
H15B H 0.7403 0.5565 0.5979 0.047 Uiso 1 1 calc R U . . .
H15C H 0.7336 0.6156 0.5345 0.047 Uiso 1 1 calc R U . . .
C16 C 0.59256(12) 0.54711(10) 0.58822(12) 0.0304(4) Uani 1 1 d . . . . .
H16A H 0.5470 0.5679 0.5962 0.046 Uiso 1 1 calc R U . . .
H16B H 0.6271 0.5268 0.6342 0.046 Uiso 1 1 calc R U . . .
H16C H 0.5771 0.5075 0.5516 0.046 Uiso 1 1 calc R U . . .
C17 C 0.62745(9) 0.73249(8) 0.85240(8) 0.0123(3) Uani 1 1 d . . . . .
C18 C 0.63127(9) 0.77179(8) 0.91833(9) 0.0149(3) Uani 1 1 d . . . . .
C19 C 0.62362(10) 0.73416(10) 0.97840(9) 0.0189(3) Uani 1 1 d . . . . .
H19 H 0.6261 0.7616 1.0209 0.023 Uiso 1 1 calc R U . . .
C20 C 0.61251(10) 0.65808(10) 0.97792(9) 0.0204(3) Uani 1 1 d . . . . .
H20 H 0.6037 0.6338 1.0179 0.025 Uiso 1 1 calc R U . . .
C21 C 0.61463(9) 0.61817(9) 0.91729(9) 0.0184(3) Uani 1 1 d . . . . .
H21 H 0.6097 0.5656 0.9174 0.022 Uiso 1 1 calc R U . . .
C22 C 0.62369(9) 0.65254(9) 0.85625(8) 0.0145(3) Uani 1 1 d . . . . .
C23 C 0.63660(10) 0.85595(9) 0.92074(9) 0.0200(3) Uani 1 1 d . . . . .
H23 H 0.6673 0.8712 0.8893 0.024 Uiso 1 1 calc R U . . .
C24 C 0.67685(13) 0.88699(12) 0.99719(11) 0.0341(5) Uani 1 1 d . . . . .
H24A H 0.6433 0.8817 1.0267 0.051 Uiso 1 1 calc R U . . .
H24B H 0.6885 0.9397 0.9936 0.051 Uiso 1 1 calc R U . . .
H24C H 0.7245 0.8595 1.0202 0.051 Uiso 1 1 calc R U . . .
C25 C 0.55665(12) 0.88961(10) 0.88734(13) 0.0345(5) Uani 1 1 d . . . . .
H25A H 0.5606 0.9439 0.8870 0.052 Uiso 1 1 calc R U . . .
H25B H 0.5247 0.8749 0.9164 0.052 Uiso 1 1 calc R U . . .
H25C H 0.5334 0.8716 0.8371 0.052 Uiso 1 1 calc R U . . .
C26 C 0.63261(10) 0.60446(9) 0.79496(9) 0.0200(3) Uani 1 1 d . . . . .
H26 H 0.5947 0.6227 0.7482 0.024 Uiso 1 1 calc R U . . .
C27 C 0.61707(16) 0.52146(11) 0.80117(12) 0.0389(5) Uani 1 1 d . . . . .
H27A H 0.6563 0.5007 0.8442 0.058 Uiso 1 1 calc R U . . .
H27B H 0.6185 0.4956 0.7572 0.058 Uiso 1 1 calc R U . . .
H27C H 0.5665 0.5150 0.8061 0.058 Uiso 1 1 calc R U . . .
C28 C 0.71251(15) 0.61393(13) 0.78897(14) 0.0409(5) Uani 1 1 d . . . . .
H28A H 0.7225 0.6668 0.7840 0.061 Uiso 1 1 calc R U . . .
H28B H 0.7152 0.5869 0.7460 0.061 Uiso 1 1 calc R U . . .
H28C H 0.7510 0.5941 0.8330 0.061 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 0.0181 0.0091 '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 -1.0456 8.4617 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ba1 O1 58.43(4) . . ?
N1 Ba1 N2 114.57(4) . . ?
O1 Ba1 N2 56.60(4) . . ?
N1 Si1 O1 100.12(7) . . ?
N1 Si1 C3 116.68(10) . . ?
O1 Si1 C3 107.36(9) . . ?
N1 Si1 C4 116.74(9) . . ?
O1 Si1 C4 105.46(8) . . ?
C3 Si1 C4 109.05(11) . . ?
O1 Si2 N2 101.08(6) . . ?
O1 Si2 C1 109.95(9) . . ?
N2 Si2 C1 113.57(9) . . ?
O1 Si2 C2 102.41(8) . . ?
N2 Si2 C2 120.34(9) . . ?
C1 Si2 C2 108.29(11) . . ?
Si2 O1 Si1 157.43(8) . . ?
Si2 O1 Ba1 103.47(5) . . ?
Si1 O1 Ba1 99.07(5) . . ?
C5 N1 Si1 143.88(13) . . ?
C5 N1 Ba1 110.30(10) . . ?
Si1 N1 Ba1 102.36(6) . . ?
C17 N2 Si2 132.82(11) . . ?
C17 N2 Ba1 129.63(10) . . ?
Si2 N2 Ba1 96.42(6) . . ?
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C10 120.64(15) . . ?
N1 C5 C6 121.64(14) . . ?
C10 C5 C6 117.53(15) . . ?
C7 C6 C5 120.43(17) . . ?
C7 C6 C11 119.68(16) . . ?
C5 C6 C11 119.83(15) . . ?
C8 C7 C6 121.31(18) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C9 C8 C7 119.05(17) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 122.04(17) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C5 119.62(16) . . ?
C9 C10 C14 118.38(15) . . ?
C5 C10 C14 121.95(15) . . ?
C6 C11 C13 109.12(16) . . ?
C6 C11 C12 113.91(17) . . ?
C13 C11 C12 110.40(18) . . ?
C6 C11 H11 107.7 . . ?
C13 C11 H11 107.7 . . ?
C12 C11 H11 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C16 112.84(15) . . ?
C10 C14 C15 111.22(15) . . ?
C16 C14 C15 109.41(15) . . ?
C10 C14 H14 107.7 . . ?
C16 C14 H14 107.7 . . ?
C15 C14 H14 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 124.00(14) . . ?
N2 C17 C22 120.26(14) . . ?
C18 C17 C22 115.56(14) . . ?
N2 C17 Ba1 105.34(10) . 2_656 ?
C18 C17 Ba1 76.23(9) . 2_656 ?
C22 C17 Ba1 83.47(9) . 2_656 ?
C19 C18 C17 120.96(14) . . ?
C19 C18 C23 118.82(15) . . ?
C17 C18 C23 120.00(14) . . ?
C19 C18 Ba1 79.79(10) . 2_656 ?
C17 C18 Ba1 76.78(9) . 2_656 ?
C23 C18 Ba1 109.61(10) . 2_656 ?
C20 C19 C18 122.03(16) . . ?
C20 C19 Ba1 80.64(10) . 2_656 ?
C18 C19 Ba1 74.41(9) . 2_656 ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
Ba1 C19 H19 116.4 2_656 . ?
C19 C20 C21 118.09(15) . . ?
C19 C20 Ba1 74.37(10) . 2_656 ?
C21 C20 Ba1 80.19(9) . 2_656 ?
C19 C20 H20 121.0 . . ?
C21 C20 H20 121.0 . . ?
Ba1 C20 H20 115.3 2_656 . ?
C20 C21 C22 122.34(15) . . ?
C20 C21 Ba1 75.24(9) . 2_656 ?
C22 C21 Ba1 76.47(9) . 2_656 ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
Ba1 C21 H21 120.4 2_656 . ?
C21 C22 C17 120.49(15) . . ?
C21 C22 C26 119.08(14) . . ?
C17 C22 C26 120.39(14) . . ?
C21 C22 Ba1 78.98(9) . 2_656 ?
C17 C22 Ba1 70.46(9) . 2_656 ?
C26 C22 Ba1 124.05(10) . 2_656 ?
C18 C23 C24 113.62(16) . . ?
C18 C23 C25 109.78(14) . . ?
C24 C23 C25 110.95(16) . . ?
C18 C23 H23 107.4 . . ?
C24 C23 H23 107.4 . . ?
C25 C23 H23 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 Ba1 95.72(10) . 2_656 ?
C23 C25 H25A 109.5 . . ?
Ba1 C25 H25A 154.8 2_656 . ?
C23 C25 H25B 109.5 . . ?
Ba1 C25 H25B 59.6 2_656 . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
Ba1 C25 H25C 60.1 2_656 . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C28 110.76(15) . . ?
C22 C26 C27 114.82(15) . . ?
C28 C26 C27 109.00(17) . . ?
C22 C26 H26 107.3 . . ?
C28 C26 H26 107.3 . . ?
C27 C26 H26 107.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 N1 2.5694(14) . ?
Ba1 O1 2.6514(12) . ?
Ba1 N2 2.7990(13) . ?
Si1 N1 1.6612(15) . ?
Si1 O1 1.6639(12) . ?
Si1 C3 1.865(2) . ?
Si1 C4 1.8670(19) . ?
Si2 O1 1.6500(12) . ?
Si2 N2 1.7006(14) . ?
Si2 C1 1.858(2) . ?
Si2 C2 1.881(2) . ?
N1 C5 1.378(2) . ?
N2 C17 1.370(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.427(2) . ?
C5 C6 1.428(2) . ?
C6 C7 1.391(2) . ?
C6 C11 1.516(2) . ?
C7 C8 1.386(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(2) . ?
C9 H9 0.9500 . ?
C10 C14 1.518(2) . ?
C11 C13 1.527(3) . ?
C11 C12 1.529(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.532(2) . ?
C14 C15 1.536(2) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.443(2) . ?
C17 C22 1.443(2) . ?
C17 Ba1 3.0954(16) 2_656 ?
C18 C19 1.395(2) . ?
C18 C23 1.517(2) . ?
C18 Ba1 3.0883(16) 2_656 ?
C19 C20 1.384(2) . ?
C19 Ba1 3.1555(17) 2_656 ?
C19 H19 0.9500 . ?
C20 C21 1.390(2) . ?
C20 Ba1 3.2330(16) 2_656 ?
C20 H20 0.9500 . ?
C21 C22 1.395(2) . ?
C21 Ba1 3.2944(16) 2_656 ?
C21 H21 0.9500 . ?
C22 C26 1.524(2) . ?
C22 Ba1 3.2631(15) 2_656 ?
C23 C24 1.527(2) . ?
C23 C25 1.529(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 Ba1 3.407(2) 2_656 ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.531(3) . ?
C26 C27 1.533(2) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
N2 Si2 O1 Si1 -168.6(2) . . . . ?
C1 Si2 O1 Si1 -48.3(3) . . . . ?
C2 Si2 O1 Si1 66.6(3) . . . . ?
N2 Si2 O1 Ba1 14.56(7) . . . . ?
C1 Si2 O1 Ba1 134.85(9) . . . . ?
C2 Si2 O1 Ba1 -110.20(8) . . . . ?
N1 Si1 O1 Si2 -175.7(2) . . . . ?
C3 Si1 O1 Si2 62.1(3) . . . . ?
C4 Si1 O1 Si2 -54.1(3) . . . . ?
N1 Si1 O1 Ba1 1.20(7) . . . . ?
C3 Si1 O1 Ba1 -121.04(9) . . . . ?
C4 Si1 O1 Ba1 122.77(8) . . . . ?
O1 Si1 N1 C5 -155.8(2) . . . . ?
C3 Si1 N1 C5 -40.4(2) . . . . ?
C4 Si1 N1 C5 91.0(2) . . . . ?
O1 Si1 N1 Ba1 -1.25(7) . . . . ?
C3 Si1 N1 Ba1 114.14(10) . . . . ?
C4 Si1 N1 Ba1 -114.40(8) . . . . ?
O1 Si2 N2 C17 154.87(15) . . . . ?
C1 Si2 N2 C17 37.18(19) . . . . ?
C2 Si2 N2 C17 -93.51(17) . . . . ?
O1 Si2 N2 Ba1 -13.47(7) . . . . ?
C1 Si2 N2 Ba1 -131.16(9) . . . . ?
C2 Si2 N2 Ba1 98.14(9) . . . . ?
Si1 N1 C5 C10 95.5(2) . . . . ?
Ba1 N1 C5 C10 -57.93(18) . . . . ?
Si1 N1 C5 C6 -89.7(2) . . . . ?
Ba1 N1 C5 C6 116.93(14) . . . . ?
N1 C5 C6 C7 -174.23(17) . . . . ?
C10 C5 C6 C7 0.8(3) . . . . ?
N1 C5 C6 C11 8.6(3) . . . . ?
C10 C5 C6 C11 -176.36(16) . . . . ?
C5 C6 C7 C8 0.1(3) . . . . ?
C11 C6 C7 C8 177.3(2) . . . . ?
C6 C7 C8 C9 -0.7(4) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
C8 C9 C10 C5 0.7(3) . . . . ?
C8 C9 C10 C14 -176.93(19) . . . . ?
N1 C5 C10 C9 173.88(17) . . . . ?
C6 C5 C10 C9 -1.2(2) . . . . ?
N1 C5 C10 C14 -8.6(2) . . . . ?
C6 C5 C10 C14 176.36(15) . . . . ?
C7 C6 C11 C13 -85.1(2) . . . . ?
C5 C6 C11 C13 92.0(2) . . . . ?
C7 C6 C11 C12 38.7(3) . . . . ?
C5 C6 C11 C12 -144.13(17) . . . . ?
C9 C10 C14 C16 -58.1(2) . . . . ?
C5 C10 C14 C16 124.33(17) . . . . ?
C9 C10 C14 C15 65.3(2) . . . . ?
C5 C10 C14 C15 -112.28(18) . . . . ?
Si2 N2 C17 C18 52.7(2) . . . . ?
Ba1 N2 C17 C18 -142.40(13) . . . . ?
Si2 N2 C17 C22 -132.41(15) . . . . ?
Ba1 N2 C17 C22 32.5(2) . . . . ?
Si2 N2 C17 Ba1 136.24(12) . . . 2_656 ?
Ba1 N2 C17 Ba1 -58.87(13) . . . 2_656 ?
N2 C17 C18 C19 168.71(16) . . . . ?
C22 C17 C18 C19 -6.4(2) . . . . ?
Ba1 C17 C18 C19 69.31(14) 2_656 . . . ?
N2 C17 C18 C23 -5.8(2) . . . . ?
C22 C17 C18 C23 179.09(14) . . . . ?
Ba1 C17 C18 C23 -105.21(14) 2_656 . . . ?
N2 C17 C18 Ba1 99.40(15) . . . 2_656 ?
C22 C17 C18 Ba1 -75.70(12) . . . 2_656 ?
C17 C18 C19 C20 0.3(3) . . . . ?
C23 C18 C19 C20 174.92(16) . . . . ?
Ba1 C18 C19 C20 68.06(16) 2_656 . . . ?
C17 C18 C19 Ba1 -67.72(14) . . . 2_656 ?
C23 C18 C19 Ba1 106.86(14) . . . 2_656 ?
C18 C19 C20 C21 4.6(3) . . . . ?
Ba1 C19 C20 C21 69.52(14) 2_656 . . . ?
C18 C19 C20 Ba1 -64.89(15) . . . 2_656 ?
C19 C20 C21 C22 -3.2(2) . . . . ?
Ba1 C20 C21 C22 63.05(15) 2_656 . . . ?
C19 C20 C21 Ba1 -66.28(14) . . . 2_656 ?
C20 C21 C22 C17 -3.1(2) . . . . ?
Ba1 C21 C22 C17 59.33(13) 2_656 . . . ?
C20 C21 C22 C26 174.56(15) . . . . ?
Ba1 C21 C22 C26 -122.98(14) 2_656 . . . ?
C20 C21 C22 Ba1 -62.45(15) . . . 2_656 ?
N2 C17 C22 C21 -167.59(15) . . . . ?
C18 C17 C22 C21 7.7(2) . . . . ?
Ba1 C17 C22 C21 -63.61(14) 2_656 . . . ?
N2 C17 C22 C26 14.8(2) . . . . ?
C18 C17 C22 C26 -169.95(14) . . . . ?
Ba1 C17 C22 C26 118.73(14) 2_656 . . . ?
N2 C17 C22 Ba1 -103.98(14) . . . 2_656 ?
C18 C17 C22 Ba1 71.32(12) . . . 2_656 ?
C19 C18 C23 C24 32.8(2) . . . . ?
C17 C18 C23 C24 -152.59(16) . . . . ?
Ba1 C18 C23 C24 121.69(14) 2_656 . . . ?
C19 C18 C23 C25 -92.1(2) . . . . ?
C17 C18 C23 C25 82.5(2) . . . . ?
Ba1 C18 C23 C25 -3.19(17) 2_656 . . . ?
C18 C23 C25 Ba1 2.74(15) . . . 2_656 ?
C24 C23 C25 Ba1 -123.67(13) . . . 2_656 ?
C21 C22 C26 C28 -114.08(18) . . . . ?
C17 C22 C26 C28 63.6(2) . . . . ?
Ba1 C22 C26 C28 149.50(13) 2_656 . . . ?
C21 C22 C26 C27 9.9(2) . . . . ?
C17 C22 C26 C27 -172.41(17) . . . . ?
Ba1 C22 C26 C27 -86.52(18) 2_656 . . . ?
