#------------------------------------------------------------------------------
#$Date: 2021-10-07 02:13:32 +0300 (Thu, 07 Oct 2021) $
#$Revision: 269807 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708527.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_7708527
loop_
_publ_author_name
'Ingram, Nicole E.'
'Jordan, Brian J.'
'Donnadieu, Bruno'
'Creutz, Sidney E.'
_publ_section_title
;
 Barium and titanium dithiocarbamates as precursors for colloidal
 nanocrystals of emerging optoelectronic materials.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d1dt03018c
_journal_year                    2021
_chemical_formula_moiety         'C36 H72 Ba2 N4 S8'
_chemical_formula_sum            'C36 H72 Ba2 N4 S8'
_chemical_formula_weight         1092.13
_chemical_name_systematic        'barium N,N'-diisobutyldithiocarbamate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-19 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                104.395(3)
_cell_angle_beta                 104.143(3)
_cell_angle_gamma                100.801(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5655(9)
_cell_length_b                   15.3903(12)
_cell_length_c                   16.1262(12)
_cell_measurement_reflns_used    1890
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.645
_cell_measurement_theta_min      1.883
_cell_volume                     2600.2(4)
_computing_cell_refinement       'APEX3 v2019.11.0'
_computing_data_collection       'APEX3 v2019.11.0'
_computing_data_reduction        'Saint, APEX v2019.11.0.'
_computing_molecular_graphics    'Mercury V.4.2.0,POV-Ray v 3.7'
_computing_publication_material  'APEX3 v2019.11.0'
_computing_structure_refinement  SHELXTL-2018/3
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS D8 Venture  '
_diffrn_measurement_method       'profile data from θ/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            86389
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.645
_diffrn_reflns_theta_min         1.883
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       rod
_exptl_crystal_F_000             1112
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetrahydrofuran, diethyl ether'
_exptl_crystal_size_max          0.511
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         16021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0245
_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)+(0.0109P)²+1.1752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13489
_reflns_number_total             16021
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03018c2.cif
_cod_data_source_block           Mo_C_SC_012_Final
_cod_database_code               7708527
_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.
;
_shelx_estimated_absorpt_t_min   0.451
_shelx_estimated_absorpt_t_max   0.801
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.52985(2) 0.50167(2) 0.63009(2) 0.01296(3) Uani 1 1 d . . . . .
Ba2 Ba 0.49064(2) 0.49489(2) 0.87210(2) 0.01392(3) Uani 1 1 d . . . . .
S1 S 0.34639(4) 0.35152(3) 0.67665(3) 0.01389(8) Uani 1 1 d . . . . .
S2 S 0.61602(4) 0.37244(3) 0.74808(3) 0.01425(8) Uani 1 1 d . . . . .
S3 S 0.39724(4) 0.62210(3) 0.74851(3) 0.01509(8) Uani 1 1 d . . . . .
S4 S 0.66830(4) 0.65405(3) 0.82911(3) 0.01584(8) Uani 1 1 d . . . . .
S5 S 0.40648(4) 0.32305(3) 0.44187(3) 0.01275(7) Uani 1 1 d . . . . .
S6 S 0.27853(4) 0.47277(3) 0.47956(3) 0.01478(8) Uani 1 1 d . . . . .
S7 S 0.55628(4) 0.34741(3) 0.97732(3) 0.01424(8) Uani 1 1 d . . . . .
S8 S 0.72922(4) 0.53703(3) 1.03985(3) 0.01784(8) Uani 1 1 d . . . . .
N1 N 0.45106(13) 0.20985(9) 0.65524(9) 0.0153(3) Uani 1 1 d . . . . .
N2 N 0.55210(13) 0.78903(9) 0.83808(9) 0.0142(3) Uani 1 1 d . . . . .
N3 N 0.16262(12) 0.29287(9) 0.41172(9) 0.0142(3) Uani 1 1 d . . . . .
N4 N 0.80082(13) 0.38251(9) 1.04330(9) 0.0153(3) Uani 1 1 d . . . . .
C1 C 0.46906(14) 0.30186(10) 0.69015(10) 0.0120(3) Uani 1 1 d . . . . .
C2 C 0.32763(16) 0.14760(12) 0.60423(13) 0.0231(4) Uani 1 1 d . . . . .
H2A H 0.333474 0.103129 0.550280 0.028 Uiso 1 1 calc R U . . .
H2B H 0.272484 0.185021 0.583429 0.028 Uiso 1 1 calc R U . . .
C3 C 0.26943(19) 0.09298(15) 0.65737(18) 0.0413(6) Uani 1 1 d . . . . .
H3 H 0.322310 0.051739 0.674149 0.050 Uiso 1 1 calc R U . . .
C4 C 0.1420(2) 0.03149(16) 0.5966(2) 0.0518(7) Uani 1 1 d . . . . .
H4A H 0.105228 -0.006598 0.628770 0.078 Uiso 1 1 calc R U . . .
H4B H 0.150575 -0.009111 0.542262 0.078 Uiso 1 1 calc R U . . .
H4C H 0.088640 0.070767 0.579686 0.078 Uiso 1 1 calc R U . . .
C5 C 0.2591(2) 0.1552(2) 0.74305(18) 0.0586(8) Uani 1 1 d . . . . .
H5A H 0.341554 0.193432 0.781601 0.088 Uiso 1 1 calc R U . . .
H5B H 0.222338 0.116716 0.774942 0.088 Uiso 1 1 calc R U . . .
H5C H 0.206652 0.195707 0.727876 0.088 Uiso 1 1 calc R U . . .
C6 C 0.55178(16) 0.16404(11) 0.66698(12) 0.0187(3) Uani 1 1 d . . . . .
H6A H 0.523755 0.107243 0.682833 0.022 Uiso 1 1 calc R U . . .
H6B H 0.622770 0.206203 0.718217 0.022 Uiso 1 1 calc R U . . .
C7 C 0.59606(18) 0.13700(13) 0.58469(13) 0.0260(4) Uani 1 1 d . . . . .
H7 H 0.523598 0.095769 0.532748 0.031 Uiso 1 1 calc R U . . .
C8 C 0.6902(2) 0.08113(15) 0.60446(16) 0.0388(5) Uani 1 1 d . . . . .
H8A H 0.717654 0.060958 0.551642 0.058 Uiso 1 1 calc R U . . .
H8B H 0.651709 0.026501 0.618526 0.058 Uiso 1 1 calc R U . . .
H8C H 0.761460 0.120171 0.655861 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6514(2) 0.22006(15) 0.55890(13) 0.0318(5) Uani 1 1 d . . . . .
H9A H 0.723594 0.260771 0.608649 0.048 Uiso 1 1 calc R U . . .
H9B H 0.589598 0.254599 0.546117 0.048 Uiso 1 1 calc R U . . .
H9C H 0.676623 0.198420 0.505288 0.048 Uiso 1 1 calc R U . . .
C10 C 0.54105(15) 0.69739(11) 0.80807(10) 0.0134(3) Uani 1 1 d . . . . .
C11 C 0.44430(16) 0.82693(11) 0.81939(11) 0.0167(3) Uani 1 1 d . . . . .
H11A H 0.463607 0.889131 0.863799 0.020 Uiso 1 1 calc R U . . .
H11B H 0.373935 0.786258 0.827946 0.020 Uiso 1 1 calc R U . . .
C12 C 0.40465(16) 0.83580(11) 0.72505(11) 0.0177(3) Uani 1 1 d . . . . .
H12 H 0.386359 0.772968 0.680476 0.021 Uiso 1 1 calc R U . . .
C13 C 0.28609(17) 0.86696(13) 0.71345(13) 0.0277(4) Uani 1 1 d . . . . .
H13A H 0.302139 0.928288 0.757054 0.042 Uiso 1 1 calc R U . . .
H13B H 0.222981 0.822052 0.723460 0.042 Uiso 1 1 calc R U . . .
H13C H 0.256719 0.870615 0.652357 0.042 Uiso 1 1 calc R U . . .
C14 C 0.50482(18) 0.90233(13) 0.70782(13) 0.0271(4) Uani 1 1 d . . . . .
H14A H 0.524839 0.964157 0.751558 0.041 Uiso 1 1 calc R U . . .
H14B H 0.475032 0.906229 0.646861 0.041 Uiso 1 1 calc R U . . .
H14C H 0.579029 0.879388 0.713976 0.041 Uiso 1 1 calc R U . . .
C15 C 0.67208(16) 0.85480(11) 0.89335(11) 0.0175(3) Uani 1 1 d . . . . .
H15A H 0.672497 0.916532 0.885236 0.021 Uiso 1 1 calc R U . . .
H15B H 0.738068 0.833654 0.871491 0.021 Uiso 1 1 calc R U . . .
C16 C 0.70189(17) 0.86516(12) 0.99368(11) 0.0219(4) Uani 1 1 d . . . . .
H16 H 0.696430 0.801925 1.000777 0.026 Uiso 1 1 calc R U . . .
C17 C 0.6126(2) 0.90674(14) 1.03612(12) 0.0309(4) Uani 1 1 d . . . . .
H17A H 0.637233 0.913326 1.100455 0.046 Uiso 1 1 calc R U . . .
H17B H 0.528717 0.865682 1.007131 0.046 Uiso 1 1 calc R U . . .
H17C H 0.614326 0.967978 1.028063 0.046 Uiso 1 1 calc R U . . .
C18 C 0.8350(2) 0.92397(16) 1.04056(14) 0.0386(5) Uani 1 1 d . . . . .
H18A H 0.842677 0.986179 1.033869 0.058 Uiso 1 1 calc R U . . .
H18B H 0.890570 0.894420 1.013336 0.058 Uiso 1 1 calc R U . . .
H18C H 0.857286 0.929068 1.104577 0.058 Uiso 1 1 calc R U . . .
C19 C 0.27207(14) 0.35609(10) 0.44151(10) 0.0122(3) Uani 1 1 d . . . . .
C20 C 0.15084(15) 0.19303(11) 0.37452(11) 0.0165(3) Uani 1 1 d . . . . .
H20A H 0.074045 0.157287 0.380099 0.020 Uiso 1 1 calc R U . . .
H20B H 0.221227 0.177134 0.410951 0.020 Uiso 1 1 calc R U . . .
C21 C 0.14772(15) 0.16271(11) 0.27605(11) 0.0178(3) Uani 1 1 d . . . . .
H21 H 0.229182 0.194106 0.272043 0.021 Uiso 1 1 calc R U . . .
C22 C 0.13232(18) 0.05798(12) 0.24633(13) 0.0276(4) Uani 1 1 d . . . . .
H22A H 0.053821 0.025931 0.251232 0.041 Uiso 1 1 calc R U . . .
H22B H 0.200769 0.043329 0.284900 0.041 Uiso 1 1 calc R U . . .
H22C H 0.132478 0.037390 0.183772 0.041 Uiso 1 1 calc R U . . .
C23 C 0.04629(18) 0.18847(14) 0.21421(12) 0.0279(4) Uani 1 1 d . . . . .
H23A H -0.034484 0.158313 0.217136 0.042 Uiso 1 1 calc R U . . .
H23B H 0.048986 0.167547 0.152300 0.042 Uiso 1 1 calc R U . . .
H23C H 0.059220 0.256099 0.233453 0.042 Uiso 1 1 calc R U . . .
C24 C 0.04731(15) 0.32020(12) 0.41253(11) 0.0179(3) Uani 1 1 d . . . . .
H24A H -0.022736 0.270886 0.366401 0.021 Uiso 1 1 calc R U . . .
H24B H 0.051019 0.377834 0.395282 0.021 Uiso 1 1 calc R U . . .
C25 C 0.02142(16) 0.33683(12) 0.50301(12) 0.0197(3) Uani 1 1 d . . . . .
H25 H 0.091848 0.387253 0.549223 0.024 Uiso 1 1 calc R U . . .
C26 C 0.00808(17) 0.25071(13) 0.53393(13) 0.0241(4) Uani 1 1 d . . . . .
H26A H -0.008421 0.265240 0.591930 0.036 Uiso 1 1 calc R U . . .
H26B H 0.084737 0.230979 0.540429 0.036 Uiso 1 1 calc R U . . .
H26C H -0.060643 0.200481 0.489347 0.036 Uiso 1 1 calc R U . . .
C27 C -0.09537(18) 0.37069(13) 0.49415(15) 0.0289(4) Uani 1 1 d . . . . .
H27A H -0.083168 0.427902 0.477287 0.043 Uiso 1 1 calc R U . . .
H27B H -0.113064 0.383130 0.551746 0.043 Uiso 1 1 calc R U . . .
H27C H -0.164967 0.322807 0.447719 0.043 Uiso 1 1 calc R U . . .
C28 C 0.70554(15) 0.41869(11) 1.02192(10) 0.0136(3) Uani 1 1 d . . . . .
C29 C 0.78330(17) 0.28150(11) 1.02191(12) 0.0201(4) Uani 1 1 d . . . . .
H29A H 0.709098 0.254371 1.036538 0.024 Uiso 1 1 calc R U . . .
H29B H 0.855409 0.269255 1.060385 0.024 Uiso 1 1 calc R U . . .
C30 C 0.76808(18) 0.23290(13) 0.92334(13) 0.0261(4) Uani 1 1 d . . . . .
H30 H 0.693547 0.244248 0.885372 0.031 Uiso 1 1 calc R U . . .
C31 C 0.7438(2) 0.12854(14) 0.90889(17) 0.0446(6) Uani 1 1 d . . . . .
H31A H 0.815490 0.115805 0.946035 0.067 Uiso 1 1 calc R U . . .
H31B H 0.729967 0.095909 0.845392 0.067 Uiso 1 1 calc R U . . .
H31C H 0.670516 0.106847 0.925974 0.067 Uiso 1 1 calc R U . . .
C32 C 0.8782(2) 0.26930(16) 0.89461(15) 0.0423(6) Uani 1 1 d . . . . .
H32A H 0.888252 0.335585 0.901318 0.063 Uiso 1 1 calc R U . . .
H32B H 0.864527 0.234998 0.831572 0.063 Uiso 1 1 calc R U . . .
H32C H 0.953003 0.260840 0.932381 0.063 Uiso 1 1 calc R U . . .
C33 C 0.92856(15) 0.43930(12) 1.09140(11) 0.0188(3) Uani 1 1 d . . . . .
H33A H 0.936286 0.502543 1.085670 0.023 Uiso 1 1 calc R U . . .
H33B H 0.985387 0.411617 1.062881 0.023 Uiso 1 1 calc R U . . .
C34 C 0.96754(16) 0.44662(13) 1.19132(12) 0.0228(4) Uani 1 1 d . . . . .
H34 H 0.949976 0.382390 1.196529 0.027 Uiso 1 1 calc R U . . .
C35 C 1.10673(18) 0.49077(16) 1.23037(15) 0.0361(5) Uani 1 1 d . . . . .
H35A H 1.125594 0.553718 1.225408 0.054 Uiso 1 1 calc R U . . .
H35B H 1.149902 0.453085 1.196976 0.054 Uiso 1 1 calc R U . . .
H35C H 1.134016 0.493841 1.293788 0.054 Uiso 1 1 calc R U . . .
C36 C 0.89900(18) 0.50216(16) 1.24374(13) 0.0327(5) Uani 1 1 d . . . . .
H36A H 0.918413 0.566237 1.241729 0.049 Uiso 1 1 calc R U . . .
H36B H 0.924440 0.502272 1.306370 0.049 Uiso 1 1 calc R U . . .
H36C H 0.809802 0.473898 1.217025 0.049 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'
S S 0.1246 0.1234 '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
S6 Ba1 S6 100.411(11) . 2_666 ?
S6 Ba1 S3 80.582(12) . . ?
S6 Ba1 S3 139.976(11) 2_666 . ?
S6 Ba1 S1 79.201(12) . . ?
S6 Ba1 S1 144.091(11) 2_666 . ?
S3 Ba1 S1 75.796(12) . . ?
S6 Ba1 S2 131.061(11) . . ?
S6 Ba1 S2 106.205(12) 2_666 . ?
S3 Ba1 S2 102.339(12) . . ?
S1 Ba1 S2 55.365(11) . . ?
S6 Ba1 S5 78.042(12) . 2_666 ?
S6 Ba1 S5 55.468(10) 2_666 2_666 ?
S3 Ba1 S5 86.377(12) . 2_666 ?
S1 Ba1 S5 153.046(10) . 2_666 ?
S2 Ba1 S5 150.348(11) . 2_666 ?
S6 Ba1 S4 132.983(11) . . ?
S6 Ba1 S4 104.603(12) 2_666 . ?
S3 Ba1 S4 54.890(11) . . ?
S1 Ba1 S4 101.056(12) . . ?
S2 Ba1 S4 78.172(12) . . ?
S5 Ba1 S4 84.293(12) 2_666 . ?
S6 Ba1 S5 54.542(10) . . ?
S6 Ba1 S5 76.423(12) 2_666 . ?
S3 Ba1 S5 129.612(11) . . ?
S1 Ba1 S5 74.464(12) . . ?
S2 Ba1 S5 92.936(12) . . ?
S5 Ba1 S5 103.256(10) 2_666 . ?
S4 Ba1 S5 171.012(10) . . ?
S6 Ba1 Ba2 114.440(10) . . ?
S6 Ba1 Ba2 145.147(8) 2_666 . ?
S3 Ba1 Ba2 51.815(8) . . ?
S1 Ba1 Ba2 50.448(8) . . ?
S2 Ba1 Ba2 50.541(8) . . ?
S5 Ba1 Ba2 129.776(8) 2_666 . ?
S4 Ba1 Ba2 50.669(9) . . ?
S5 Ba1 Ba2 124.018(9) . . ?
S6 Ba1 Ba1 50.303(9) . 2_666 ?
S6 Ba1 Ba1 50.108(8) 2_666 2_666 ?
S3 Ba1 Ba1 118.127(9) . 2_666 ?
S1 Ba1 Ba1 119.174(9) . 2_666 ?
S2 Ba1 Ba1 136.947(9) . 2_666 ?
S5 Ba1 Ba1 52.765(8) 2_666 2_666 ?
S4 Ba1 Ba1 136.811(9) . 2_666 ?
S5 Ba1 Ba1 50.490(8) . 2_666 ?
Ba2 Ba1 Ba1 164.738(5) . 2_666 ?
S8 Ba2 S1 141.841(11) . . ?
S8 Ba2 S2 89.172(12) . . ?
S1 Ba2 S2 55.477(11) . . ?
S8 Ba2 S7 77.837(12) . 2_667 ?
S1 Ba2 S7 139.345(11) . 2_667 ?
S2 Ba2 S7 163.832(11) . 2_667 ?
S8 Ba2 S4 81.929(12) . . ?
S1 Ba2 S4 102.337(12) . . ?
S2 Ba2 S4 79.060(12) . . ?
S7 Ba2 S4 89.504(12) 2_667 . ?
S8 Ba2 S8 101.838(12) . 2_667 ?
S1 Ba2 S8 97.495(13) . 2_667 ?
S2 Ba2 S8 138.338(11) . 2_667 ?
S7 Ba2 S8 55.302(12) 2_667 2_667 ?
S4 Ba2 S8 141.860(11) . 2_667 ?
S8 Ba2 S7 55.229(11) . . ?
S1 Ba2 S7 98.736(12) . . ?
S2 Ba2 S7 77.161(12) . . ?
S7 Ba2 S7 102.508(11) 2_667 . ?
S4 Ba2 S7 130.596(11) . . ?
S8 Ba2 S7 76.827(11) 2_667 . ?
S8 Ba2 S3 131.701(11) . . ?
S1 Ba2 S3 74.826(12) . . ?
S2 Ba2 S3 100.859(12) . . ?
S7 Ba2 S3 81.290(12) 2_667 . ?
S4 Ba2 S3 54.709(11) . . ?
S8 Ba2 S3 101.028(12) 2_667 . ?
S7 Ba2 S3 173.002(11) . . ?
S8 Ba2 C28 100.60(3) . 2_667 ?
S1 Ba2 C28 112.20(3) . 2_667 ?
S2 Ba2 C28 166.08(3) . 2_667 ?
S7 Ba2 C28 30.00(3) 2_667 2_667 ?
S4 Ba2 C28 111.91(3) . 2_667 ?
S8 Ba2 C28 29.95(3) 2_667 2_667 ?
S7 Ba2 C28 100.20(3) . 2_667 ?
S3 Ba2 C28 80.09(3) . 2_667 ?
S8 Ba2 Ba2 51.271(10) . 2_667 ?
S1 Ba2 Ba2 136.426(9) . 2_667 ?
S2 Ba2 Ba2 125.738(9) . 2_667 ?
S7 Ba2 Ba2 51.683(8) 2_667 2_667 ?
S4 Ba2 Ba2 121.070(9) . 2_667 ?
S8 Ba2 Ba2 50.566(8) 2_667 2_667 ?
S7 Ba2 Ba2 50.825(8) . 2_667 ?
S3 Ba2 Ba2 132.643(9) . 2_667 ?
C28 Ba2 Ba2 56.95(3) 2_667 2_667 ?
S8 Ba2 Ba1 119.914(10) . . ?
S1 Ba2 Ba1 50.553(9) . . ?
S2 Ba2 Ba1 50.695(8) . . ?
S7 Ba2 Ba1 128.784(9) 2_667 . ?
S4 Ba2 Ba1 51.846(8) . . ?
S8 Ba2 Ba1 138.211(9) 2_667 . ?
S7 Ba2 Ba1 127.608(8) . . ?
S3 Ba2 Ba1 50.181(8) . . ?
C28 Ba2 Ba1 128.89(3) 2_667 . ?
Ba2 Ba2 Ba1 171.057(5) 2_667 . ?
C1 S1 Ba2 86.70(5) . . ?
C1 S1 Ba1 83.24(5) . . ?
Ba2 S1 Ba1 78.998(11) . . ?
C1 S2 Ba2 86.55(5) . . ?
C1 S2 Ba1 83.01(5) . . ?
Ba2 S2 Ba1 78.764(11) . . ?
C10 S3 Ba1 87.68(6) . . ?
C10 S3 Ba2 83.39(5) . . ?
Ba1 S3 Ba2 78.004(10) . . ?
C10 S4 Ba2 84.89(6) . . ?
C10 S4 Ba1 85.09(5) . . ?
Ba2 S4 Ba1 77.485(11) . . ?
C19 S5 Ba1 83.17(5) . 2_666 ?
C19 S5 Ba1 83.97(5) . . ?
Ba1 S5 Ba1 76.745(10) 2_666 . ?
C19 S6 Ba1 88.84(5) . . ?
C19 S6 Ba1 84.42(5) . 2_666 ?
Ba1 S6 Ba1 79.589(11) . 2_666 ?
C28 S7 Ba2 81.99(5) . 2_667 ?
C28 S7 Ba2 87.08(5) . . ?
Ba2 S7 Ba2 77.493(11) 2_667 . ?
C28 S8 Ba2 89.00(5) . . ?
C28 S8 Ba2 81.62(6) . 2_667 ?
Ba2 S8 Ba2 78.163(11) . 2_667 ?
C1 N1 C2 121.83(14) . . ?
C1 N1 C6 122.84(14) . . ?
C2 N1 C6 115.31(13) . . ?
C10 N2 C11 121.29(14) . . ?
C10 N2 C15 121.05(14) . . ?
C11 N2 C15 117.63(13) . . ?
C19 N3 C20 121.79(13) . . ?
C19 N3 C24 121.51(13) . . ?
C20 N3 C24 116.68(13) . . ?
C28 N4 C29 121.29(14) . . ?
C28 N4 C33 123.38(14) . . ?
C29 N4 C33 115.31(13) . . ?
N1 C1 S2 120.17(12) . . ?
N1 C1 S1 120.81(12) . . ?
S2 C1 S1 119.02(9) . . ?
N1 C2 C3 114.05(16) . . ?
C5 C3 C2 112.83(17) . . ?
C5 C3 C4 110.5(2) . . ?
C2 C3 C4 108.5(2) . . ?
N1 C6 C7 114.73(14) . . ?
C9 C7 C6 113.18(15) . . ?
C9 C7 C8 110.73(17) . . ?
C6 C7 C8 107.98(16) . . ?
N2 C10 S4 120.85(12) . . ?
N2 C10 S3 119.53(12) . . ?
S4 C10 S3 119.62(9) . . ?
N2 C11 C12 114.37(14) . . ?
C13 C12 C14 111.42(15) . . ?
C13 C12 C11 107.88(15) . . ?
C14 C12 C11 112.39(14) . . ?
N2 C15 C16 113.81(14) . . ?
C17 C16 C18 111.29(16) . . ?
C17 C16 C15 112.95(15) . . ?
C18 C16 C15 108.15(16) . . ?
N3 C19 S5 121.04(12) . . ?
N3 C19 S6 119.43(12) . . ?
S5 C19 S6 119.53(9) . . ?
N3 C20 C21 114.09(13) . . ?
C22 C21 C23 110.81(15) . . ?
C22 C21 C20 108.18(14) . . ?
C23 C21 C20 113.18(14) . . ?
N3 C24 C25 114.55(14) . . ?
C26 C25 C27 110.86(15) . . ?
C26 C25 C24 112.95(14) . . ?
C27 C25 C24 107.85(15) . . ?
N4 C28 S8 120.66(12) . . ?
N4 C28 S7 120.14(12) . . ?
S8 C28 S7 119.19(9) . . ?
N4 C28 Ba2 136.35(10) . 2_667 ?
S8 C28 Ba2 68.42(5) . 2_667 ?
S7 C28 Ba2 68.01(5) . 2_667 ?
N4 C29 C30 113.47(14) . . ?
C32 C30 C31 111.50(18) . . ?
C32 C30 C29 112.83(16) . . ?
C31 C30 C29 108.28(17) . . ?
N4 C33 C34 112.69(14) . . ?
C36 C34 C35 110.42(16) . . ?
C36 C34 C33 112.77(15) . . ?
C35 C34 C33 108.25(16) . . ?
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 S6 3.1733(5) . ?
Ba1 S6 3.1822(5) 2_666 ?
Ba1 S3 3.1893(5) . ?
Ba1 S1 3.1952(4) . ?
Ba1 S2 3.2042(4) . ?
Ba1 S5 3.2243(5) 2_666 ?
Ba1 S4 3.2716(5) . ?
Ba1 S5 3.3272(5) . ?
Ba1 Ba2 4.0616(3) . ?
Ba1 Ba1 4.0678(4) 2_666 ?
Ba2 S8 3.1877(5) . ?
Ba2 S1 3.1904(5) . ?
Ba2 S2 3.1972(4) . ?
Ba2 S7 3.2076(5) 2_667 ?
Ba2 S4 3.2181(5) . ?
Ba2 S8 3.2197(5) 2_667 ?
Ba2 S7 3.2463(4) . ?
Ba2 S3 3.2638(4) . ?
Ba2 C28 3.4254(16) 2_667 ?
Ba2 Ba2 4.0395(3) 2_667 ?
S1 C1 1.7270(16) . ?
S2 C1 1.7232(16) . ?
S3 C10 1.7249(17) . ?
S4 C10 1.7211(17) . ?
S5 C19 1.7229(16) . ?
S6 C19 1.7281(16) . ?
S7 C28 1.7297(17) . ?
S8 C28 1.7287(16) . ?
N1 C1 1.342(2) . ?
N1 C2 1.468(2) . ?
N1 C6 1.468(2) . ?
N2 C10 1.343(2) . ?
N2 C11 1.470(2) . ?
N2 C15 1.471(2) . ?
N3 C19 1.337(2) . ?
N3 C20 1.471(2) . ?
N3 C24 1.474(2) . ?
N4 C28 1.335(2) . ?
N4 C29 1.469(2) . ?
N4 C33 1.472(2) . ?
C2 C3 1.524(3) . ?
C3 C5 1.519(4) . ?
C3 C4 1.529(3) . ?
C6 C7 1.528(3) . ?
C7 C9 1.518(3) . ?
C7 C8 1.531(3) . ?
C11 C12 1.526(2) . ?
C12 C13 1.520(2) . ?
C12 C14 1.524(2) . ?
C15 C16 1.530(2) . ?
C16 C17 1.523(3) . ?
C16 C18 1.526(3) . ?
C20 C21 1.529(2) . ?
C21 C22 1.525(2) . ?
C21 C23 1.525(2) . ?
C24 C25 1.530(2) . ?
C25 C26 1.523(2) . ?
C25 C27 1.524(2) . ?
C29 C30 1.530(3) . ?
C30 C32 1.517(3) . ?
C30 C31 1.525(3) . ?
C33 C34 1.532(2) . ?
C34 C36 1.515(3) . ?
C34 C35 1.527(3) . ?
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
C2 N1 C1 S2 -179.00(13) . . . . ?
C6 N1 C1 S2 2.6(2) . . . . ?
C2 N1 C1 S1 0.1(2) . . . . ?
C6 N1 C1 S1 -178.29(12) . . . . ?
Ba2 S2 C1 N1 -145.84(13) . . . . ?
Ba1 S2 C1 N1 135.07(13) . . . . ?
Ba2 S2 C1 S1 35.00(8) . . . . ?
Ba1 S2 C1 S1 -44.09(8) . . . . ?
Ba2 S1 C1 N1 145.76(13) . . . . ?
Ba1 S1 C1 N1 -134.93(13) . . . . ?
Ba2 S1 C1 S2 -35.08(8) . . . . ?
Ba1 S1 C1 S2 44.22(8) . . . . ?
C1 N1 C2 C3 -102.08(19) . . . . ?
C6 N1 C2 C3 76.5(2) . . . . ?
N1 C2 C3 C5 57.1(2) . . . . ?
N1 C2 C3 C4 179.96(17) . . . . ?
C1 N1 C6 C7 -103.37(18) . . . . ?
C2 N1 C6 C7 78.10(19) . . . . ?
N1 C6 C7 C9 63.1(2) . . . . ?
N1 C6 C7 C8 -173.90(15) . . . . ?
C11 N2 C10 S4 179.11(12) . . . . ?
C15 N2 C10 S4 -2.8(2) . . . . ?
C11 N2 C10 S3 -1.4(2) . . . . ?
C15 N2 C10 S3 176.60(12) . . . . ?
Ba2 S4 C10 N2 137.06(13) . . . . ?
Ba1 S4 C10 N2 -145.11(13) . . . . ?
Ba2 S4 C10 S3 -42.39(9) . . . . ?
Ba1 S4 C10 S3 35.45(9) . . . . ?
Ba1 S3 C10 N2 144.16(12) . . . . ?
Ba2 S3 C10 N2 -137.65(13) . . . . ?
Ba1 S3 C10 S4 -36.39(9) . . . . ?
Ba2 S3 C10 S4 41.80(8) . . . . ?
C10 N2 C11 C12 -78.99(19) . . . . ?
C15 N2 C11 C12 102.90(16) . . . . ?
N2 C11 C12 C13 174.75(14) . . . . ?
N2 C11 C12 C14 -62.02(19) . . . . ?
C10 N2 C15 C16 -84.70(19) . . . . ?
C11 N2 C15 C16 93.41(17) . . . . ?
N2 C15 C16 C17 -64.3(2) . . . . ?
N2 C15 C16 C18 172.12(16) . . . . ?
C20 N3 C19 S5 -2.6(2) . . . . ?
C24 N3 C19 S5 178.94(12) . . . . ?
C20 N3 C19 S6 176.99(11) . . . . ?
C24 N3 C19 S6 -1.5(2) . . . . ?
Ba1 S5 C19 N3 137.86(13) 2_666 . . . ?
Ba1 S5 C19 N3 -144.82(13) . . . . ?
Ba1 S5 C19 S6 -41.72(8) 2_666 . . . ?
Ba1 S5 C19 S6 35.60(8) . . . . ?
Ba1 S6 C19 N3 143.04(12) . . . . ?
Ba1 S6 C19 N3 -137.31(12) 2_666 . . . ?
Ba1 S6 C19 S5 -37.38(9) . . . . ?
Ba1 S6 C19 S5 42.27(8) 2_666 . . . ?
C19 N3 C20 C21 -81.69(18) . . . . ?
C24 N3 C20 C21 96.86(17) . . . . ?
N3 C20 C21 C22 -178.69(14) . . . . ?
N3 C20 C21 C23 -55.51(19) . . . . ?
C19 N3 C24 C25 -82.41(19) . . . . ?
C20 N3 C24 C25 99.04(17) . . . . ?
N3 C24 C25 C26 -60.95(19) . . . . ?
N3 C24 C25 C27 176.19(14) . . . . ?
C29 N4 C28 S8 -175.06(12) . . . . ?
C33 N4 C28 S8 6.7(2) . . . . ?
C29 N4 C28 S7 5.9(2) . . . . ?
C33 N4 C28 S7 -172.37(12) . . . . ?
C29 N4 C28 Ba2 94.81(18) . . . 2_667 ?
C33 N4 C28 Ba2 -83.4(2) . . . 2_667 ?
Ba2 S8 C28 N4 149.74(13) . . . . ?
Ba2 S8 C28 N4 -132.08(13) 2_667 . . . ?
Ba2 S8 C28 S7 -31.19(9) . . . . ?
Ba2 S8 C28 S7 46.99(8) 2_667 . . . ?
Ba2 S8 C28 Ba2 -78.182(13) . . . 2_667 ?
Ba2 S7 C28 N4 131.90(13) 2_667 . . . ?
Ba2 S7 C28 N4 -150.32(13) . . . . ?
Ba2 S7 C28 S8 -47.17(8) 2_667 . . . ?
Ba2 S7 C28 S8 30.61(9) . . . . ?
Ba2 S7 C28 Ba2 77.773(12) . . . 2_667 ?
C28 N4 C29 C30 78.3(2) . . . . ?
C33 N4 C29 C30 -103.33(17) . . . . ?
N4 C29 C30 C32 59.1(2) . . . . ?
N4 C29 C30 C31 -177.01(16) . . . . ?
C28 N4 C33 C34 101.73(18) . . . . ?
C29 N4 C33 C34 -76.62(18) . . . . ?
N4 C33 C34 C36 -67.97(19) . . . . ?
N4 C33 C34 C35 169.57(15) . . . . ?
