#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:51:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179266 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/86/4318682.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_4318682
loop_
_publ_author_name
'Wilda Vargas'
'Ulrich Englich'
'Karin Ruhlandt-Senge'
_publ_section_title
;
 A Novel Group of Alkaline Earth Metal Amides: Syntheses and
 Characterization of M[N(2,6-iPr2C6H3)(SiMe3)]2(THF)2 (M = Mg, Ca, Sr, Ba)
 and the Linear, Two-Coordinate Mg[N(2,6-iPr2C6H3)(SiMe3)]2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5602
_journal_page_last               5608
_journal_paper_doi               10.1021/ic0203668
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C38 H68 Ba N2 O2 Si2'
_chemical_formula_weight         778.46
_chemical_name_systematic
;

  ?

;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.67
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.5476(2)
_cell_length_b                   10.0353(2)
_cell_length_c                   20.9020(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4220.93(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25994
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'R. Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         9800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0265P)²+0.8174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                7711
_reflns_number_total             9800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0203668_5.cif
_cod_data_source_block           sad
_cod_original_cell_volume        4220.97(12)
_cod_database_code               4318682
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.7500 0.421156(19) 0.7500 0.01595(6) Uani 1 2 d S . .
N1 N 0.64518(10) 0.5513(2) 0.68880(10) 0.0185(4) Uani 1 1 d . . .
C1 C 0.60333(12) 0.4718(2) 0.71723(12) 0.0174(5) Uani 1 1 d . . .
C2 C 0.59233(12) 0.5005(2) 0.78162(12) 0.0194(5) Uani 1 1 d . . .
C3 C 0.55591(13) 0.4116(3) 0.81222(13) 0.0230(6) Uani 1 1 d . . .
H3A H 0.5493 0.4312 0.8539 0.028 Uiso 1 1 calc R . .
C4 C 0.52943(13) 0.2949(2) 0.78196(13) 0.0243(6) Uani 1 1 d . . .
H4A H 0.5054 0.2371 0.8031 0.029 Uiso 1 1 calc R . .
C5 C 0.53931(13) 0.2659(3) 0.71993(13) 0.0237(6) Uani 1 1 d . . .
H5A H 0.5209 0.1884 0.6994 0.028 Uiso 1 1 calc R . .
C6 C 0.57608(12) 0.3495(2) 0.68711(12) 0.0192(5) Uani 1 1 d . . .
C7 C 0.61702(13) 0.6302(3) 0.81643(12) 0.0230(6) Uani 1 1 d . . .
H7A H 0.6418 0.6792 0.7885 0.028 Uiso 1 1 calc R . .
C8 C 0.66402(15) 0.6058(3) 0.88220(13) 0.0326(7) Uani 1 1 d . . .
H8A H 0.7007 0.5517 0.8757 0.049 Uiso 1 1 calc R . .
H8B H 0.6405 0.5608 0.9111 0.049 Uiso 1 1 calc R . .
H8C H 0.6804 0.6896 0.9011 0.049 Uiso 1 1 calc R . .
C9 C 0.55891(14) 0.7182(3) 0.82657(16) 0.0367(7) Uani 1 1 d . . .
H9A H 0.5297 0.7339 0.7853 0.055 Uiso 1 1 calc R . .
H9B H 0.5757 0.8018 0.8454 0.055 Uiso 1 1 calc R . .
H9C H 0.5350 0.6741 0.8554 0.055 Uiso 1 1 calc R . .
C10 C 0.58416(13) 0.3149(2) 0.61835(12) 0.0226(6) Uani 1 1 d . . .
H10A H 0.6205 0.3695 0.6087 0.027 Uiso 1 1 calc R . .
C11 C 0.52119(15) 0.3512(3) 0.56854(14) 0.0354(7) Uani 1 1 d . . .
H11A H 0.5103 0.4430 0.5739 0.053 Uiso 1 1 calc R . .
H11B H 0.4851 0.2957 0.5753 0.053 Uiso 1 1 calc R . .
H11C H 0.5287 0.3375 0.5252 0.053 Uiso 1 1 calc R . .
C12 C 0.60211(16) 0.1686(3) 0.61014(15) 0.0353(7) Uani 1 1 d . . .
H12A H 0.6416 0.1466 0.6415 0.053 Uiso 1 1 calc R . .
H12B H 0.6098 0.1548 0.5668 0.053 Uiso 1 1 calc R . .
H12C H 0.5662 0.1127 0.6170 0.053 Uiso 1 1 calc R . .
Si1 Si 0.62937(4) 0.68017(7) 0.63606(3) 0.01794(15) Uani 1 1 d . . .
C13 C 0.69094(14) 0.8168(3) 0.66371(13) 0.0281(6) Uani 1 1 d . . .
H13A H 0.7352 0.7825 0.6679 0.042 Uiso 1 1 calc R . .
H13B H 0.6851 0.8502 0.7052 0.042 Uiso 1 1 calc R . .
H13C H 0.6841 0.8876 0.6322 0.042 Uiso 1 1 calc R . .
C14 C 0.63917(14) 0.6387(3) 0.55073(12) 0.0255(6) Uani 1 1 d . . .
H14A H 0.6090 0.5684 0.5335 0.038 Uiso 1 1 calc R . .
H14B H 0.6839 0.6102 0.5516 0.038 Uiso 1 1 calc R . .
H14C H 0.6296 0.7162 0.5235 0.038 Uiso 1 1 calc R . .
C15 C 0.54413(14) 0.7549(3) 0.62903(14) 0.0302(7) Uani 1 1 d . . .
H15A H 0.5111 0.6876 0.6152 0.045 Uiso 1 1 calc R . .
H15B H 0.5383 0.8258 0.5975 0.045 Uiso 1 1 calc R . .
H15C H 0.5396 0.7894 0.6707 0.045 Uiso 1 1 calc R . .
O1 O 0.78215(10) 0.22004(17) 0.67733(8) 0.0274(4) Uani 1 1 d . . .
C16 C 0.81467(14) 0.0929(2) 0.69338(13) 0.0254(6) Uani 1 1 d . . .
H16A H 0.7850 0.0310 0.7089 0.031 Uiso 1 1 calc R . .
H16B H 0.8543 0.1037 0.7271 0.031 Uiso 1 1 calc R . .
C17 C 0.83256(14) 0.0422(3) 0.63071(13) 0.0272(6) Uani 1 1 d . . .
H17A H 0.8288 -0.0541 0.6276 0.033 Uiso 1 1 calc R . .
H17B H 0.8773 0.0682 0.6278 0.033 Uiso 1 1 calc R . .
C18 C 0.78112(15) 0.1101(3) 0.57791(13) 0.0265(6) Uani 1 1 d . . .
H18A H 0.7966 0.1171 0.5371 0.032 Uiso 1 1 calc R . .
H18B H 0.7390 0.0631 0.5703 0.032 Uiso 1 1 calc R . .
C19 C 0.77574(16) 0.2453(3) 0.60813(13) 0.0297(7) Uani 1 1 d . . .
H19A H 0.8109 0.3039 0.6003 0.036 Uiso 1 1 calc R . .
H19B H 0.7332 0.2861 0.5902 0.036 Uiso 1 1 calc R . .
Ba2 Ba 0.7500 0.208297(19) 0.2500 0.01610(6) Uani 1 2 d S . .
N2 N 0.81240(10) 0.09025(19) 0.35858(9) 0.0185(4) Uani 1 1 d . . .
C20 C 0.77814(13) 0.1688(2) 0.39597(11) 0.0182(5) Uani 1 1 d . . .
C21 C 0.71051(13) 0.1399(2) 0.39842(11) 0.0200(5) Uani 1 1 d . . .
C22 C 0.67415(14) 0.2274(3) 0.43015(12) 0.0244(6) Uani 1 1 d . . .
H22A H 0.6304 0.2067 0.4318 0.029 Uiso 1 1 calc R . .
C23 C 0.70175(14) 0.3429(3) 0.45889(12) 0.0253(6) Uani 1 1 d . . .
H23A H 0.6767 0.4004 0.4791 0.030 Uiso 1 1 calc R . .
C24 C 0.76718(14) 0.3729(3) 0.45740(12) 0.0250(6) Uani 1 1 d . . .
H24A H 0.7858 0.4505 0.4775 0.030 Uiso 1 1 calc R . .
C25 C 0.80606(13) 0.2899(2) 0.42670(12) 0.0200(5) Uani 1 1 d . . .
C26 C 0.67635(13) 0.0109(3) 0.36987(13) 0.0256(6) Uani 1 1 d . . .
H26A H 0.7074 -0.0375 0.3484 0.031 Uiso 1 1 calc R . .
C27 C 0.66043(18) -0.0779(3) 0.42436(15) 0.0417(8) Uani 1 1 d . . .
H27A H 0.7004 -0.0942 0.4562 0.062 Uiso 1 1 calc R . .
H27B H 0.6424 -0.1611 0.4061 0.062 Uiso 1 1 calc R . .
H27C H 0.6285 -0.0341 0.4449 0.062 Uiso 1 1 calc R . .
C28 C 0.61264(14) 0.0372(3) 0.31860(14) 0.0334(7) Uani 1 1 d . . .
H28A H 0.6229 0.0924 0.2845 0.050 Uiso 1 1 calc R . .
H28B H 0.5807 0.0815 0.3389 0.050 Uiso 1 1 calc R . .
H28C H 0.5946 -0.0460 0.3004 0.050 Uiso 1 1 calc R . .
C29 C 0.87840(14) 0.3241(3) 0.42864(13) 0.0240(6) Uani 1 1 d . . .
H29A H 0.8918 0.2785 0.3919 0.029 Uiso 1 1 calc R . .
C30 C 0.92275(15) 0.2713(3) 0.49187(14) 0.0347(7) Uani 1 1 d . . .
H30A H 0.9148 0.1778 0.4961 0.052 Uiso 1 1 calc R . .
H30B H 0.9125 0.3179 0.5287 0.052 Uiso 1 1 calc R . .
H30C H 0.9686 0.2855 0.4902 0.052 Uiso 1 1 calc R . .
C31 C 0.89141(17) 0.4737(3) 0.42182(16) 0.0398(8) Uani 1 1 d . . .
H31A H 0.8642 0.5065 0.3821 0.060 Uiso 1 1 calc R . .
H31B H 0.9374 0.4874 0.4207 0.060 Uiso 1 1 calc R . .
H31C H 0.8808 0.5206 0.4584 0.060 Uiso 1 1 calc R . .
Si2 Si 0.86386(4) -0.04069(7) 0.37932(3) 0.02016(16) Uani 1 1 d . . .
C33 C 0.83982(15) -0.1781(3) 0.31757(13) 0.0289(6) Uani 1 1 d . . .
H33A H 0.8403 -0.1447 0.2746 0.043 Uiso 1 1 calc R . .
H33B H 0.7960 -0.2094 0.3191 0.043 Uiso 1 1 calc R . .
H33C H 0.8709 -0.2503 0.3275 0.043 Uiso 1 1 calc R . .
C34 C 0.95353(14) -0.0029(3) 0.37952(14) 0.0301(6) Uani 1 1 d . . .
H34A H 0.9572 0.0358 0.3384 0.045 Uiso 1 1 calc R . .
H34B H 0.9789 -0.0838 0.3862 0.045 Uiso 1 1 calc R . .
H34C H 0.9703 0.0587 0.4141 0.045 Uiso 1 1 calc R . .
O2 O 0.67324(9) 0.42241(17) 0.26006(9) 0.0281(4) Uani 1 1 d . . .
C35 C 0.69300(13) 0.5323(3) 0.30489(13) 0.0255(6) Uani 1 1 d . . .
H35A H 0.7087 0.6066 0.2825 0.031 Uiso 1 1 calc R . .
H35B H 0.7284 0.5048 0.3406 0.031 Uiso 1 1 calc R . .
C36 C 0.63091(15) 0.5723(3) 0.33083(14) 0.0309(7) Uani 1 1 d . . .
H36A H 0.6411 0.5809 0.3780 0.037 Uiso 1 1 calc R . .
H36B H 0.6128 0.6560 0.3118 0.037 Uiso 1 1 calc R . .
C37 C 0.58280(14) 0.4588(3) 0.30963(14) 0.0303(7) Uani 1 1 d . . .
H37A H 0.5890 0.3878 0.3418 0.036 Uiso 1 1 calc R . .
H37B H 0.5371 0.4892 0.3022 0.036 Uiso 1 1 calc R . .
C38 C 0.60143(13) 0.4143(3) 0.24706(15) 0.0306(7) Uani 1 1 d . . .
H38A H 0.5866 0.3237 0.2363 0.037 Uiso 1 1 calc R . .
H38B H 0.5820 0.4724 0.2112 0.037 Uiso 1 1 calc R . .
C32 C 0.86171(17) -0.1154(3) 0.46163(13) 0.0359(7) Uani 1 1 d . . .
H32A H 0.8737 -0.0488 0.4949 0.054 Uiso 1 1 calc R . .
H32B H 0.8926 -0.1881 0.4701 0.054 Uiso 1 1 calc R . .
H32C H 0.8177 -0.1474 0.4619 0.054 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ba1 N1 120.22(9) 2_656 . ?
N1 Ba1 O1 112.24(6) 2_656 . ?
N1 Ba1 O1 111.72(6) . . ?
N1 Ba1 O1 111.72(6) 2_656 2_656 ?
N1 Ba1 O1 112.24(6) . 2_656 ?
O1 Ba1 O1 82.65(8) . 2_656 ?
N1 Ba1 C1 27.66(6) 2_656 2_656 ?
N1 Ba1 C1 135.78(7) . 2_656 ?
O1 Ba1 C1 84.59(6) . 2_656 ?
O1 Ba1 C1 110.43(6) 2_656 2_656 ?
C1 N1 Si1 131.64(17) . . ?
C1 N1 Ba1 91.36(14) . . ?
Si1 N1 Ba1 137.00(11) . . ?
N1 C1 C2 120.8(2) . . ?
N1 C1 C6 121.4(2) . . ?
C2 C1 C6 117.3(2) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 C7 118.9(2) . . ?
C1 C2 C7 121.1(2) . . ?
C4 C3 C2 121.7(2) . . ?
C5 C4 C3 119.1(2) . . ?
C4 C5 C6 122.0(2) . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 C10 120.0(2) . . ?
C1 C6 C10 120.0(2) . . ?
C2 C7 C8 112.3(2) . . ?
C2 C7 C9 111.3(2) . . ?
C8 C7 C9 109.6(2) . . ?
C6 C10 C11 110.5(2) . . ?
C6 C10 C12 113.5(2) . . ?
C11 C10 C12 109.9(2) . . ?
N1 Si1 C13 109.28(12) . . ?
N1 Si1 C14 113.96(11) . . ?
C13 Si1 C14 105.02(12) . . ?
N1 Si1 C15 114.16(11) . . ?
C13 Si1 C15 106.95(13) . . ?
C14 Si1 C15 106.88(13) . . ?
C16 O1 C19 109.29(19) . . ?
C16 O1 Ba1 133.28(14) . . ?
C19 O1 Ba1 116.74(15) . . ?
O1 C16 C17 106.1(2) . . ?
C16 C17 C18 102.8(2) . . ?
C19 C18 C17 101.4(2) . . ?
O1 C19 C18 105.1(2) . . ?
N2 Ba2 N2 126.89(8) 2_655 . ?
N2 Ba2 O2 118.58(6) 2_655 2_655 ?
N2 Ba2 O2 103.50(6) . 2_655 ?
N2 Ba2 O2 103.50(6) 2_655 . ?
N2 Ba2 O2 118.58(6) . . ?
O2 Ba2 O2 74.46(8) 2_655 . ?
N2 Ba2 C20 27.60(6) 2_655 2_655 ?
N2 Ba2 C20 140.24(6) . 2_655 ?
O2 Ba2 C20 91.22(6) 2_655 2_655 ?
O2 Ba2 C20 100.84(6) . 2_655 ?
N2 Ba2 C20 140.24(6) 2_655 . ?
N2 Ba2 C20 27.60(6) . . ?
O2 Ba2 C20 100.84(6) 2_655 . ?
O2 Ba2 C20 91.22(6) . . ?
C20 Ba2 C20 164.89(9) 2_655 . ?
N2 Ba2 C21 121.54(6) 2_655 . ?
N2 Ba2 C21 45.42(6) . . ?
O2 Ba2 C21 118.59(6) 2_655 . ?
O2 Ba2 C21 80.79(6) . . ?
C20 Ba2 C21 148.96(6) 2_655 . ?
C20 Ba2 C21 24.57(6) . . ?
N2 Ba2 C21 45.42(6) 2_655 2_655 ?
N2 Ba2 C21 121.54(6) . 2_655 ?
O2 Ba2 C21 80.79(6) 2_655 2_655 ?
O2 Ba2 C21 118.59(6) . 2_655 ?
C20 Ba2 C21 24.57(6) 2_655 2_655 ?
C20 Ba2 C21 148.96(6) . 2_655 ?
C21 Ba2 C21 156.92(8) . 2_655 ?
C20 N2 Si2 131.03(17) . . ?
C20 N2 Ba2 90.89(13) . . ?
Si2 N2 Ba2 137.54(10) . . ?
N2 C20 C21 120.6(2) . . ?
N2 C20 C25 121.7(2) . . ?
C21 C20 C25 117.2(2) . . ?
N2 C20 Ba2 61.51(12) . . ?
C21 C20 Ba2 94.24(14) . . ?
C25 C20 Ba2 108.56(15) . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 C26 117.8(2) . . ?
C20 C21 C26 121.9(2) . . ?
C22 C21 Ba2 123.24(16) . . ?
C20 C21 Ba2 61.18(12) . . ?
C26 C21 Ba2 89.44(14) . . ?
C23 C22 C21 121.5(3) . . ?
C22 C23 C24 119.4(2) . . ?
C23 C24 C25 122.0(3) . . ?
C24 C25 C20 119.7(2) . . ?
C24 C25 C29 120.1(2) . . ?
C20 C25 C29 120.2(2) . . ?
C27 C26 C21 110.6(2) . . ?
C27 C26 C28 109.8(2) . . ?
C21 C26 C28 112.6(2) . . ?
C25 C29 C31 113.9(2) . . ?
C25 C29 C30 110.6(2) . . ?
C31 C29 C30 109.4(2) . . ?
N2 Si2 C34 113.98(12) . . ?
N2 Si2 C33 109.26(12) . . ?
C34 Si2 C33 105.67(13) . . ?
N2 Si2 C32 114.52(12) . . ?
C34 Si2 C32 106.38(14) . . ?
C33 Si2 C32 106.41(13) . . ?
C38 O2 C35 107.79(19) . . ?
C38 O2 Ba2 122.02(15) . . ?
C35 O2 Ba2 124.32(15) . . ?
O2 C35 C36 106.4(2) . . ?
C37 C36 C35 103.8(2) . . ?
C38 C37 C36 102.3(2) . . ?
O2 C38 C37 104.4(2) . . ?
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 2.620(2) 2_656 ?
Ba1 N1 2.620(2) . ?
Ba1 O1 2.6875(17) . ?
Ba1 O1 2.6875(17) 2_656 ?
Ba1 C1 2.996(2) 2_656 ?
N1 C1 1.391(3) . ?
N1 Si1 1.688(2) . ?
C1 C2 1.438(3) . ?
C1 C6 1.440(3) . ?
C2 C3 1.400(3) . ?
C2 C7 1.527(4) . ?
C3 C4 1.388(4) . ?
C4 C5 1.383(4) . ?
C5 C6 1.398(3) . ?
C6 C10 1.520(3) . ?
C7 C8 1.532(4) . ?
C7 C9 1.534(4) . ?
C10 C11 1.532(4) . ?
C10 C12 1.532(4) . ?
Si1 C13 1.876(3) . ?
Si1 C14 1.882(3) . ?
Si1 C15 1.883(3) . ?
O1 C16 1.448(3) . ?
O1 C19 1.448(3) . ?
C16 C17 1.518(4) . ?
C17 C18 1.526(4) . ?
C18 C19 1.510(4) . ?
Ba2 N2 2.650(2) 2_655 ?
Ba2 N2 2.650(2) . ?
Ba2 O2 2.6987(17) 2_655 ?
Ba2 O2 2.6987(17) . ?
Ba2 C20 3.014(2) 2_655 ?
Ba2 C20 3.014(2) . ?
Ba2 C21 3.431(2) . ?
Ba2 C21 3.431(2) 2_655 ?
N2 C20 1.397(3) . ?
N2 Si2 1.687(2) . ?
C20 C21 1.431(4) . ?
C20 C25 1.439(3) . ?
C21 C22 1.403(3) . ?
C21 C26 1.534(4) . ?
C22 C23 1.374(4) . ?
C23 C24 1.384(4) . ?
C24 C25 1.396(3) . ?
C25 C29 1.518(4) . ?
C26 C27 1.533(4) . ?
C26 C28 1.537(4) . ?
C29 C31 1.536(4) . ?
C29 C30 1.540(4) . ?
Si2 C34 1.880(3) . ?
Si2 C33 1.885(3) . ?
Si2 C32 1.885(3) . ?
O2 C38 1.448(3) . ?
O2 C35 1.451(3) . ?
C35 C36 1.537(4) . ?
C36 C37 1.515(4) . ?
C37 C38 1.503(4) . ?
