#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:49:17 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178669 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/80/4078039.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_4078039
loop_
_publ_author_name
'Panda, Tarun K.'
'Kaneko, Hiroshi'
'Michel, Olaf'
'Pal, Kuntal'
'Tsurugi, Hayato'
'Törnroos, Karl W.'
'Anwander, Reiner'
'Mashima, Kazushi'
_publ_section_title
;
 Dianion and Monoanion Ligation of 1,4-Diaza-1,3-butadiene to Barium,
 Strontium, and Calcium
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              3178
_journal_paper_doi               10.1021/om300054h
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C74 H110 Ba2 I2 N4 O4'
_chemical_formula_weight         1648.14
_chemical_name_common            complex-3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.955(8)
_cell_angle_beta                 100.815(7)
_cell_angle_gamma                115.211(7)
_cell_formula_units_Z            1
_cell_length_a                   11.4776(11)
_cell_length_b                   12.6463(12)
_cell_length_c                   15.0886(14)
_cell_measurement_reflns_used    21607
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.20
_cell_measurement_theta_min      4.77
_cell_volume                     1930.2(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       X-AREA
_computing_data_reduction        X-AREA
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe-I PDS II'
_diffrn_measurement_method       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  0.1453
_diffrn_reflns_av_sigmaI/netI    0.0873
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26610
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    1.859
_exptl_absorpt_correction_T_max  1.04576
_exptl_absorpt_correction_T_min  0.62454
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   mulabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.583
_refine_diff_density_min         -1.880
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         7337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0473
_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)+(0.0262P)²+2.7723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                5962
_reflns_number_total             7337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300054h_si_002.cif
_cod_data_source_block           complex-3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4078039
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.7863(5) 0.3718(5) 0.1443(4) 0.0298(12) Uani 1 1 d .
H1 H 0.7479 0.3050 0.0991 0.036 Uiso 1 1 calc R
C2 C 0.8274(6) 0.4845(5) 0.1170(4) 0.0311(12) Uani 1 1 d .
H2 H 0.8112 0.4918 0.0539 0.037 Uiso 1 1 calc R
C11 C 0.7787(5) 0.2397(4) 0.2505(4) 0.0254(11) Uani 1 1 d .
C12 C 0.6699(5) 0.1700(5) 0.2861(4) 0.0292(12) Uani 1 1 d .
C13 C 0.6502(6) 0.0562(5) 0.3019(4) 0.0368(14) Uani 1 1 d .
H13 H 0.5769 0.0083 0.3260 0.044 Uiso 1 1 calc R
C14 C 0.7354(6) 0.0118(5) 0.2831(4) 0.0384(14) Uani 1 1 d .
H14 H 0.7181 -0.0672 0.2916 0.046 Uiso 1 1 calc R
C15 C 0.8454(6) 0.0820(5) 0.2520(4) 0.0340(13) Uani 1 1 d .
H15 H 0.9054 0.0519 0.2417 0.041 Uiso 1 1 calc R
C16 C 0.8701(5) 0.1967(5) 0.2353(4) 0.0287(11) Uani 1 1 d .
C21 C 0.9389(5) 0.6935(4) 0.1457(4) 0.0275(11) Uani 1 1 d .
C22 C 0.8520(6) 0.7404(5) 0.1041(4) 0.0331(13) Uani 1 1 d .
C23 C 0.9064(7) 0.8565(5) 0.0859(4) 0.0416(15) Uani 1 1 d .
H23 H 0.8500 0.8897 0.0594 0.050 Uiso 1 1 calc R
C24 C 1.0412(7) 0.9238(5) 0.1058(5) 0.0481(17) Uani 1 1 d .
H24 H 1.0769 1.0031 0.0931 0.058 Uiso 1 1 calc R
C25 C 1.1247(7) 0.8772(5) 0.1440(5) 0.0417(14) Uani 1 1 d .
H25 H 1.2175 0.9243 0.1561 0.050 Uiso 1 1 calc R
C26 C 1.0758(6) 0.7629(5) 0.1653(4) 0.0317(12) Uani 1 1 d .
C101 C 0.5587(7) 0.5205(7) 0.3094(7) 0.0654(9) Uani 1 1 d .
H10A H 0.5324 0.4474 0.3387 0.078 Uiso 1 1 calc R
H10B H 0.5519 0.4998 0.2441 0.078 Uiso 1 1 calc R
C102 C 0.4716(7) 0.5770(7) 0.3197(7) 0.0654(9) Uani 1 1 d .
H10C H 0.3908 0.5216 0.3377 0.078 Uiso 1 1 calc R
H10D H 0.4459 0.6055 0.2623 0.078 Uiso 1 1 calc R
C103 C 0.5580(7) 0.6811(7) 0.3957(6) 0.0654(9) Uani 1 1 d .
H10E H 0.5743 0.7572 0.3724 0.078 Uiso 1 1 calc R
H10F H 0.5142 0.6752 0.4472 0.078 Uiso 1 1 calc R
C104 C 0.6805(7) 0.6722(8) 0.4243(7) 0.0654(9) Uani 1 1 d .
H10G H 0.7559 0.7517 0.4373 0.078 Uiso 1 1 calc R
H10H H 0.6800 0.6337 0.4804 0.078 Uiso 1 1 calc R
C121 C 0.5719(5) 0.2165(5) 0.3031(5) 0.0364(14) Uani 1 1 d .
H121 H 0.6240 0.3030 0.3235 0.044 Uiso 1 1 calc R
C122 C 0.5009(7) 0.1633(6) 0.3770(6) 0.0564(19) Uani 1 1 d .
H12A H 0.4344 0.0823 0.3544 0.085 Uiso 1 1 calc R
H12B H 0.4575 0.2102 0.3946 0.085 Uiso 1 1 calc R
H12C H 0.5648 0.1629 0.4300 0.085 Uiso 1 1 calc R
C123 C 0.4747(6) 0.2023(7) 0.2127(6) 0.056(2) Uani 1 1 d .
H12D H 0.5229 0.2526 0.1712 0.085 Uiso 1 1 calc R
H12E H 0.4071 0.2255 0.2244 0.085 Uiso 1 1 calc R
H12F H 0.4323 0.1199 0.1849 0.085 Uiso 1 1 calc R
C161 C 0.9939(6) 0.2722(5) 0.2032(4) 0.0370(13) Uani 1 1 d .
H161 H 1.0048 0.3551 0.2083 0.044 Uiso 1 1 calc R
C162 C 1.1186(6) 0.2721(6) 0.2617(6) 0.058(2) Uani 1 1 d .
H16A H 1.1237 0.2928 0.3260 0.087 Uiso 1 1 calc R
H16B H 1.1968 0.3298 0.2437 0.087 Uiso 1 1 calc R
H16C H 1.1149 0.1934 0.2529 0.087 Uiso 1 1 calc R
C163 C 0.9818(8) 0.2338(8) 0.1041(5) 0.060(2) Uani 1 1 d .
H16D H 0.9646 0.1508 0.0963 0.089 Uiso 1 1 calc R
H16E H 1.0643 0.2823 0.0860 0.089 Uiso 1 1 calc R
H16F H 0.9087 0.2435 0.0661 0.089 Uiso 1 1 calc R
C201 C 0.9958(6) 0.8827(5) 0.3591(5) 0.0422(15) Uani 1 1 d .
H20A H 0.9259 0.8985 0.3778 0.051 Uiso 1 1 calc R
H20B H 0.9705 0.8591 0.2925 0.051 Uiso 1 1 calc R
C202 C 1.1277(7) 0.9908(6) 0.3854(5) 0.0500(17) Uani 1 1 d .
H20C H 1.1781 1.0003 0.3374 0.060 Uiso 1 1 calc R
H20D H 1.1153 1.0628 0.3957 0.060 Uiso 1 1 calc R
C203 C 1.1979(7) 0.9681(7) 0.4722(6) 0.062(2) Uani 1 1 d .
H20E H 1.2833 0.9709 0.4653 0.074 Uiso 1 1 calc R
H20F H 1.2151 1.0278 0.5233 0.074 Uiso 1 1 calc R
C204 C 1.1092(8) 0.8504(6) 0.4887(5) 0.059(2) Uani 1 1 d .
H20G H 1.1599 0.8051 0.5078 0.070 Uiso 1 1 calc R
H20H H 1.0649 0.8565 0.5376 0.070 Uiso 1 1 calc R
C221 C 0.7033(6) 0.6699(6) 0.0826(5) 0.0417(15) Uani 1 1 d .
H221 H 0.6830 0.5913 0.1039 0.050 Uiso 1 1 calc R
C222 C 0.6378(9) 0.7280(8) 0.1330(7) 0.074(3) Uani 1 1 d .
H22A H 0.6751 0.7393 0.1986 0.110 Uiso 1 1 calc R
H22B H 0.5425 0.6773 0.1207 0.110 Uiso 1 1 calc R
H22C H 0.6539 0.8045 0.1123 0.110 Uiso 1 1 calc R
C223 C 0.6470(8) 0.6488(9) -0.0202(6) 0.075(3) Uani 1 1 d .
H22D H 0.5505 0.6063 -0.0325 0.113 Uiso 1 1 calc R
H22E H 0.6818 0.6019 -0.0497 0.113 Uiso 1 1 calc R
H22F H 0.6727 0.7247 -0.0441 0.113 Uiso 1 1 calc R
C261 C 1.1670(6) 0.7077(5) 0.2044(4) 0.0360(13) Uani 1 1 d .
H261 H 1.1224 0.6520 0.2462 0.043 Uiso 1 1 calc R
C262 C 1.3008(6) 0.7970(6) 0.2601(5) 0.0532(18) Uani 1 1 d .
H26A H 1.3525 0.8463 0.2197 0.080 Uiso 1 1 calc R
H26B H 1.3480 0.7554 0.2917 0.080 Uiso 1 1 calc R
H26C H 1.2880 0.8468 0.3049 0.080 Uiso 1 1 calc R
C263 C 1.1819(7) 0.6347(6) 0.1280(5) 0.0509(17) Uani 1 1 d .
H26D H 1.0946 0.5736 0.0969 0.076 Uiso 1 1 calc R
H26E H 1.2379 0.5977 0.1539 0.076 Uiso 1 1 calc R
H26F H 1.2226 0.6862 0.0845 0.076 Uiso 1 1 calc R
N1 N 0.7996(4) 0.3554(4) 0.2324(3) 0.0256(9) Uani 1 1 d .
N2 N 0.8879(4) 0.5804(4) 0.1762(3) 0.0259(9) Uani 1 1 d .
O1 O 0.6932(5) 0.6041(5) 0.3527(4) 0.0654(9) Uani 1 1 d .
O2 O 1.0135(4) 0.7924(3) 0.4059(3) 0.0418(10) Uani 1 1 d .
Ba Ba 0.90206(3) 0.55327(3) 0.35441(2) 0.02150(9) Uani 1 1 d .
I I 1.19818(3) 0.56066(4) 0.45345(3) 0.03941(12) Uani 1 1 d .
C200 C 0.6052(10) 0.0013(9) 0.0231(7) 0.090(3) Uani 1 1 d .
H200 H 0.6834 -0.0006 0.0558 0.108 Uiso 1 1 calc R
C100 C 0.4876(8) -0.0814(12) 0.0432(8) 0.099(4) Uani 1 1 d .
H100 H 0.4938 -0.1479 0.0669 0.119 Uiso 1 1 calc R
C300 C 0.6251(11) 0.0832(11) -0.0354(10) 0.114(5) Uani 1 1 d .
H300 H 0.6980 0.1266 -0.0614 0.137 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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
N1 C1 C2 121.9(5) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
N2 C2 C1 121.9(5) . .
N2 C2 H2 119.1 . .
C1 C2 H2 119.1 . .
C12 C11 C16 120.3(4) . .
C12 C11 N1 119.8(4) . .
C16 C11 N1 119.9(5) . .
C13 C12 C11 118.8(5) . .
C13 C12 C121 120.9(5) . .
C11 C12 C121 120.3(4) . .
C14 C13 C12 121.2(6) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C15 C14 C13 120.0(5) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C16 121.1(5) . .
C14 C15 H15 119.5 . .
C16 C15 H15 119.5 . .
C15 C16 C11 118.5(5) . .
C15 C16 C161 119.4(5) . .
C11 C16 C161 122.0(4) . .
C26 C21 N2 118.9(4) . .
C26 C21 C22 120.2(5) . .
N2 C21 C22 120.6(5) . .
C23 C22 C21 118.5(6) . .
C23 C22 C221 119.1(5) . .
C21 C22 C221 122.4(5) . .
C24 C23 C22 120.7(5) . .
C24 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
C25 C24 C23 120.5(6) . .
C25 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
C24 C25 C26 121.2(6) . .
C24 C25 H25 119.4 . .
C26 C25 H25 119.4 . .
C25 C26 C21 118.9(5) . .
C25 C26 C261 122.0(5) . .
C21 C26 C261 119.0(5) . .
O1 C101 C102 107.6(6) . .
O1 C101 H10A 110.2 . .
C102 C101 H10A 110.2 . .
O1 C101 H10B 110.2 . .
C102 C101 H10B 110.2 . .
H10A C101 H10B 108.5 . .
C101 C102 C103 103.6(6) . .
C101 C102 H10C 111.0 . .
C103 C102 H10C 111.0 . .
C101 C102 H10D 111.0 . .
C103 C102 H10D 111.0 . .
H10C C102 H10D 109.0 . .
C104 C103 C102 105.6(6) . .
C104 C103 H10E 110.6 . .
C102 C103 H10E 110.6 . .
C104 C103 H10F 110.6 . .
C102 C103 H10F 110.6 . .
H10E C103 H10F 108.7 . .
O1 C104 C103 108.1(7) . .
O1 C104 H10G 110.1 . .
C103 C104 H10G 110.1 . .
O1 C104 H10H 110.1 . .
C103 C104 H10H 110.1 . .
H10G C104 H10H 108.4 . .
C122 C121 C12 114.2(5) . .
C122 C121 C123 112.0(5) . .
C12 C121 C123 109.5(5) . .
C122 C121 H121 106.9 . .
C12 C121 H121 106.9 . .
C123 C121 H121 106.9 . .
C121 C122 H12A 109.5 . .
C121 C122 H12B 109.5 . .
H12A C122 H12B 109.5 . .
C121 C122 H12C 109.5 . .
H12A C122 H12C 109.5 . .
H12B C122 H12C 109.5 . .
C121 C123 H12D 109.5 . .
C121 C123 H12E 109.5 . .
H12D C123 H12E 109.5 . .
C121 C123 H12F 109.5 . .
H12D C123 H12F 109.5 . .
H12E C123 H12F 109.5 . .
C16 C161 C163 111.4(5) . .
C16 C161 C162 112.5(5) . .
C163 C161 C162 109.7(5) . .
C16 C161 H161 107.7 . .
C163 C161 H161 107.7 . .
C162 C161 H161 107.7 . .
C161 C162 H16A 109.5 . .
C161 C162 H16B 109.5 . .
H16A C162 H16B 109.5 . .
C161 C162 H16C 109.5 . .
H16A C162 H16C 109.5 . .
H16B C162 H16C 109.5 . .
C161 C163 H16D 109.5 . .
C161 C163 H16E 109.5 . .
H16D C163 H16E 109.5 . .
C161 C163 H16F 109.5 . .
H16D C163 H16F 109.5 . .
H16E C163 H16F 109.5 . .
O2 C201 C202 105.8(5) . .
O2 C201 H20A 110.6 . .
C202 C201 H20A 110.6 . .
O2 C201 H20B 110.6 . .
C202 C201 H20B 110.6 . .
H20A C201 H20B 108.7 . .
C203 C202 C201 104.6(5) . .
C203 C202 H20C 110.8 . .
C201 C202 H20C 110.8 . .
C203 C202 H20D 110.8 . .
C201 C202 H20D 110.8 . .
H20C C202 H20D 108.9 . .
C204 C203 C202 105.8(6) . .
C204 C203 H20E 110.6 . .
C202 C203 H20E 110.6 . .
C204 C203 H20F 110.6 . .
C202 C203 H20F 110.6 . .
H20E C203 H20F 108.7 . .
O2 C204 C203 107.8(6) . .
O2 C204 H20G 110.1 . .
C203 C204 H20G 110.1 . .
O2 C204 H20H 110.1 . .
C203 C204 H20H 110.1 . .
H20G C204 H20H 108.5 . .
C22 C221 C222 111.8(7) . .
C22 C221 C223 110.7(6) . .
C222 C221 C223 111.5(6) . .
C22 C221 H221 107.5 . .
C222 C221 H221 107.5 . .
C223 C221 H221 107.5 . .
C221 C222 H22A 109.5 . .
C221 C222 H22B 109.5 . .
H22A C222 H22B 109.5 . .
C221 C222 H22C 109.5 . .
H22A C222 H22C 109.5 . .
H22B C222 H22C 109.5 . .
C221 C223 H22D 109.5 . .
C221 C223 H22E 109.5 . .
H22D C223 H22E 109.5 . .
C221 C223 H22F 109.5 . .
H22D C223 H22F 109.5 . .
H22E C223 H22F 109.5 . .
C262 C261 C263 111.4(5) . .
C262 C261 C26 113.5(5) . .
C263 C261 C26 110.0(5) . .
C262 C261 H261 107.2 . .
C263 C261 H261 107.2 . .
C26 C261 H261 107.2 . .
C261 C262 H26A 109.5 . .
C261 C262 H26B 109.5 . .
H26A C262 H26B 109.5 . .
C261 C262 H26C 109.5 . .
H26A C262 H26C 109.5 . .
H26B C262 H26C 109.5 . .
C261 C263 H26D 109.5 . .
C261 C263 H26E 109.5 . .
H26D C263 H26E 109.5 . .
C261 C263 H26F 109.5 . .
H26D C263 H26F 109.5 . .
H26E C263 H26F 109.5 . .
C1 N1 C11 115.6(4) . .
C1 N1 Ba 116.0(3) . .
C11 N1 Ba 127.6(3) . .
C2 N2 C21 120.1(5) . .
C2 N2 Ba 117.4(3) . .
C21 N2 Ba 122.4(3) . .
C104 O1 C101 105.1(5) . .
C104 O1 Ba 125.4(4) . .
C101 O1 Ba 121.9(4) . .
C204 O2 C201 106.4(4) . .
C204 O2 Ba 123.5(3) . .
C201 O2 Ba 130.0(4) . .
N2 Ba N1 62.29(13) . .
N2 Ba O1 90.58(16) . .
N1 Ba O1 103.79(15) . .
N2 Ba O2 92.29(13) . .
N1 Ba O2 154.58(13) . .
O1 Ba O2 75.05(15) . .
N2 Ba I 110.84(9) . .
N1 Ba I 100.41(8) . .
O1 Ba I 153.26(13) . .
O2 Ba I 87.85(8) . .
N2 Ba I 158.46(9) . 2_766
N1 Ba I 101.84(9) . 2_766
O1 Ba I 78.77(13) . 2_766
O2 Ba I 102.77(10) . 2_766
I Ba I 85.336(13) . 2_766
Ba I Ba 94.664(13) . 2_766
C300 C200 C100 130.5(10) . .
C300 C200 C100 40.7(6) . 2_655
C100 C200 C100 91.2(9) . 2_655
C300 C200 H200 114.7 . .
C100 C200 H200 114.7 . .
C100 C200 H200 151.9 2_655 .
C300 C100 C200 131.6(12) 2_655 .
C300 C100 C200 44.2(7) 2_655 2_655
C200 C100 C200 88.8(9) . 2_655
C300 C100 H100 114.2 2_655 .
C200 C100 H100 114.2 . .
C200 C100 H100 154.1 2_655 .
C100 C300 C200 95.1(10) 2_655 .
C100 C300 H300 132.5 2_655 .
C200 C300 H300 132.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.343(7) .
C1 C2 1.401(7) .
C1 H1 0.9500 .
C2 N2 1.314(7) .
C2 H2 0.9500 .
C11 C12 1.403(8) .
C11 C16 1.420(7) .
C11 N1 1.423(6) .
C12 C13 1.395(7) .
C12 C121 1.529(8) .
C13 C14 1.384(9) .
C13 H13 0.9500 .
C14 C15 1.378(9) .
C14 H14 0.9500 .
C15 C16 1.396(7) .
C15 H15 0.9500 .
C16 C161 1.516(8) .
C21 C26 1.400(8) .
C21 N2 1.425(6) .
C21 C22 1.426(7) .
C22 C23 1.390(8) .
C22 C221 1.513(9) .
C23 C24 1.377(10) .
C23 H23 0.9500 .
C24 C25 1.376(9) .
C24 H24 0.9500 .
C25 C26 1.384(8) .
C25 H25 0.9500 .
C26 C261 1.532(8) .
C101 O1 1.453(9) .
C101 C102 1.481(9) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C102 C103 1.547(12) .
C102 H10C 0.9900 .
C102 H10D 0.9900 .
C103 C104 1.444(9) .
C103 H10E 0.9900 .
C103 H10F 0.9900 .
C104 O1 1.426(10) .
C104 H10G 0.9900 .
C104 H10H 0.9900 .
C121 C122 1.512(10) .
C121 C123 1.543(9) .
C121 H121 1.0000 .
C122 H12A 0.9800 .
C122 H12B 0.9800 .
C122 H12C 0.9800 .
C123 H12D 0.9800 .
C123 H12E 0.9800 .
C123 H12F 0.9800 .
C161 C163 1.518(10) .
C161 C162 1.535(8) .
C161 H161 1.0000 .
C162 H16A 0.9800 .
C162 H16B 0.9800 .
C162 H16C 0.9800 .
C163 H16D 0.9800 .
C163 H16E 0.9800 .
C163 H16F 0.9800 .
C201 O2 1.430(7) .
C201 C202 1.514(9) .
C201 H20A 0.9900 .
C201 H20B 0.9900 .
C202 C203 1.508(10) .
C202 H20C 0.9900 .
C202 H20D 0.9900 .
C203 C204 1.465(10) .
C203 H20E 0.9900 .
C203 H20F 0.9900 .
C204 O2 1.429(8) .
C204 H20G 0.9900 .
C204 H20H 0.9900 .
C221 C222 1.526(10) .
C221 C223 1.530(11) .
C221 H221 1.0000 .
C222 H22A 0.9800 .
C222 H22B 0.9800 .
C222 H22C 0.9800 .
C223 H22D 0.9800 .
C223 H22E 0.9800 .
C223 H22F 0.9800 .
C261 C262 1.521(9) .
C261 C263 1.531(9) .
C261 H261 1.0000 .
C262 H26A 0.9800 .
C262 H26B 0.9800 .
C262 H26C 0.9800 .
C263 H26D 0.9800 .
C263 H26E 0.9800 .
C263 H26F 0.9800 .
N1 Ba 2.720(4) .
N2 Ba 2.706(4) .
O1 Ba 2.730(4) .
O2 Ba 2.748(4) .
Ba I 3.4069(5) .
Ba I 3.4537(6) 2_766
I Ba 3.4538(6) 2_766
C200 C300 1.356(13) .
C200 C100 1.407(13) .
C200 C100 1.937(13) 2_655
C200 H200 0.9500 .
C100 C300 1.268(12) 2_655
C100 C200 1.937(13) 2_655
C100 H100 0.9500 .
C300 C100 1.268(12) 2_655
C300 H300 0.9500 .
