#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:15:04 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178555 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/63/4066391.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_4066391
loop_
_publ_author_name
'Saly, Mark J.'
'Winter, Charles H.'
_publ_section_title
;
 Highly Distorted κ3-N,N,H Bonding of
 Bis(3,5-di-tert-butylpyrazolyl)borate Ligands to the Heavier Group 2
 Elements†
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5472
_journal_paper_doi               10.1021/om100434e
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C44 H80 B2 Ba N8'
_chemical_formula_weight         880.12
_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                107.4940(10)
_cell_angle_beta                 94.077(2)
_cell_angle_gamma                105.4050(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4116(3)
_cell_length_b                   13.6556(4)
_cell_length_c                   19.4015(6)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      2.5
_cell_volume                     2501.92(13)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_method       'Bruker APEX2'
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            85889
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         32.91
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.9070
_exptl_absorpt_correction_T_min  0.8650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1997'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.094
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         18026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0431P)²+0.5127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                13413
_reflns_number_total             18026
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100434e_si_002.cif
_cod_data_source_block           bbba(5)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4066391
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
Ba1 Ba 0.0000 0.0000 0.0000 0.01678(4) Uani 1 2 d S
N1 N -0.02601(14) 0.20286(11) 0.01285(8) 0.0162(3) Uani 1 1 d .
N2 N -0.15332(13) 0.19429(10) 0.03086(7) 0.0141(2) Uani 1 1 d .
C1 C -0.01269(17) 0.25690(13) -0.03483(10) 0.0191(3) Uani 1 1 d .
C2 C -0.13093(17) 0.28260(13) -0.04864(9) 0.0191(3) Uani 1 1 d .
H2 H -0.1474 0.3209 -0.0802 0.023 Uiso 1 1 calc R
C3 C -0.21987(16) 0.24096(12) -0.00703(9) 0.0157(3) Uani 1 1 d .
C4 C 0.11790(19) 0.28326(17) -0.06464(12) 0.0287(4) Uani 1 1 d .
C5 C 0.1858(2) 0.19540(19) -0.07080(15) 0.0422(6) Uani 1 1 d .
H5A H 0.2671 0.2113 -0.0931 0.051 Uiso 1 1 calc R
H5B H 0.1232 0.1257 -0.1014 0.051 Uiso 1 1 calc R
H5C H 0.2109 0.1928 -0.0219 0.051 Uiso 1 1 calc R
C6 C 0.0859(3) 0.2852(3) -0.14254(16) 0.0603(8) Uani 1 1 d .
H6A H 0.0509 0.3457 -0.1407 0.072 Uiso 1 1 calc R
H6B H 0.0180 0.2176 -0.1723 0.072 Uiso 1 1 calc R
H6C H 0.1684 0.2936 -0.1645 0.072 Uiso 1 1 calc R
C7 C 0.2119(3) 0.3895(2) -0.01437(19) 0.0634(9) Uani 1 1 d .
H7A H 0.1696 0.4464 -0.0116 0.076 Uiso 1 1 calc R
H7B H 0.2968 0.4061 -0.0335 0.076 Uiso 1 1 calc R
H7C H 0.2304 0.3850 0.0347 0.076 Uiso 1 1 calc R
C8 C -0.36593(17) 0.24032(13) -0.00734(10) 0.0187(3) Uani 1 1 d .
C9 C -0.45972(18) 0.12557(14) -0.02367(11) 0.0236(4) Uani 1 1 d .
H9A H -0.4473 0.0788 -0.0705 0.028 Uiso 1 1 calc R
H9B H -0.5538 0.1264 -0.0265 0.028 Uiso 1 1 calc R
H9C H -0.4380 0.0982 0.0155 0.028 Uiso 1 1 calc R
C10 C -0.38805(19) 0.31449(15) 0.06518(11) 0.0255(4) Uani 1 1 d .
H10A H -0.3688 0.2875 0.1049 0.031 Uiso 1 1 calc R
H10B H -0.4820 0.3156 0.0609 0.031 Uiso 1 1 calc R
H10C H -0.3274 0.3876 0.0758 0.031 Uiso 1 1 calc R
C11 C -0.40560(19) 0.28274(15) -0.06838(11) 0.0263(4) Uani 1 1 d .
H11A H -0.3477 0.3566 -0.0583 0.032 Uiso 1 1 calc R
H11B H -0.5002 0.2819 -0.0699 0.032 Uiso 1 1 calc R
H11C H -0.3941 0.2367 -0.1157 0.032 Uiso 1 1 calc R
B1 B -0.18737(19) 0.13971(14) 0.09064(10) 0.0154(3) Uani 1 1 d .
H1B1 H -0.207(2) 0.0493(16) 0.0653(11) 0.021(5) Uiso 1 1 d .
H2B1 H -0.284(2) 0.1536(15) 0.1122(11) 0.018(5) Uiso 1 1 d .
N3 N 0.02319(14) 0.11564(10) 0.14523(7) 0.0159(3) Uani 1 1 d .
N4 N -0.06273(14) 0.17895(10) 0.15292(7) 0.0141(2) Uani 1 1 d .
C12 C 0.12557(16) 0.16536(13) 0.20115(9) 0.0163(3) Uani 1 1 d .
C13 C 0.10787(17) 0.26101(13) 0.24566(9) 0.0175(3) Uani 1 1 d .
H13 H 0.1657 0.3109 0.2891 0.021 Uiso 1 1 calc R
C14 C -0.01077(17) 0.26838(12) 0.21364(9) 0.0150(3) Uani 1 1 d .
C15 C 0.23987(17) 0.11905(14) 0.21132(9) 0.0199(3) Uani 1 1 d .
C16 C 0.3752(2) 0.20878(18) 0.23154(14) 0.0374(5) Uani 1 1 d .
H16A H 0.3889 0.2379 0.1913 0.045 Uiso 1 1 calc R
H16B H 0.4488 0.1794 0.2401 0.045 Uiso 1 1 calc R
H16C H 0.3744 0.2663 0.2761 0.045 Uiso 1 1 calc R
C17 C 0.2226(2) 0.0733(2) 0.27439(14) 0.0424(6) Uani 1 1 d .
H17A H 0.2219 0.1304 0.3192 0.051 Uiso 1 1 calc R
H17B H 0.2976 0.0450 0.2822 0.051 Uiso 1 1 calc R
H17C H 0.1371 0.0151 0.2621 0.051 Uiso 1 1 calc R
C18 C 0.2428(2) 0.03040(18) 0.14226(12) 0.0396(5) Uani 1 1 d .
H18A H 0.1559 -0.0264 0.1281 0.048 Uiso 1 1 calc R
H18B H 0.3151 0.0001 0.1516 0.048 Uiso 1 1 calc R
H18C H 0.2595 0.0604 0.1026 0.048 Uiso 1 1 calc R
C19 C -0.07189(17) 0.35997(13) 0.23990(9) 0.0173(3) Uani 1 1 d .
C20 C -0.21527(18) 0.31963(14) 0.25561(10) 0.0217(3) Uani 1 1 d .
H20A H -0.2730 0.2662 0.2108 0.026 Uiso 1 1 calc R
H20B H -0.2518 0.3804 0.2722 0.026 Uiso 1 1 calc R
H20C H -0.2126 0.2865 0.2939 0.026 Uiso 1 1 calc R
C21 C 0.01460(19) 0.44228(14) 0.31168(10) 0.0224(3) Uani 1 1 d .
H21A H 0.0184 0.4068 0.3485 0.027 Uiso 1 1 calc R
H21B H -0.0255 0.5006 0.3294 0.027 Uiso 1 1 calc R
H21C H 0.1062 0.4720 0.3030 0.027 Uiso 1 1 calc R
C22 C -0.0692(2) 0.41865(14) 0.18294(10) 0.0232(4) Uani 1 1 d .
H22A H 0.0242 0.4468 0.1762 0.028 Uiso 1 1 calc R
H22B H -0.1072 0.4784 0.2004 0.028 Uiso 1 1 calc R
H22C H -0.1229 0.3680 0.1361 0.028 Uiso 1 1 calc R
Ba2 Ba 0.5000 0.0000 0.5000 0.02101(4) Uani 1 2 d S
N5 N 0.30909(15) -0.19779(11) 0.42535(8) 0.0189(3) Uani 1 1 d .
N6 N 0.37003(14) -0.26310(10) 0.44925(8) 0.0164(3) Uani 1 1 d .
C23 C 0.17872(18) -0.22873(13) 0.43270(9) 0.0192(3) Uani 1 1 d .
C24 C 0.15420(17) -0.31303(13) 0.46168(9) 0.0182(3) Uani 1 1 d .
H24 H 0.0703 -0.3497 0.4718 0.022 Uiso 1 1 calc R
C25 C 0.27750(17) -0.33227(12) 0.47275(9) 0.0166(3) Uani 1 1 d .
C26 C 0.0805(2) -0.17643(15) 0.40870(11) 0.0260(4) Uani 1 1 d .
C27 C 0.1502(2) -0.05495(16) 0.42723(13) 0.0378(5) Uani 1 1 d .
H27A H 0.1846 -0.0223 0.4799 0.045 Uiso 1 1 calc R
H27B H 0.0849 -0.0210 0.4137 0.045 Uiso 1 1 calc R
H27C H 0.2254 -0.0442 0.3999 0.045 Uiso 1 1 calc R
C28 C 0.0349(3) -0.22699(18) 0.32608(12) 0.0408(6) Uani 1 1 d .
H28A H 0.1137 -0.2164 0.3013 0.049 Uiso 1 1 calc R
H28B H -0.0278 -0.1928 0.3102 0.049 Uiso 1 1 calc R
H28C H -0.0104 -0.3042 0.3137 0.049 Uiso 1 1 calc R
C29 C -0.0432(2) -0.1931(2) 0.44712(14) 0.0416(5) Uani 1 1 d .
H29A H -0.0911 -0.2703 0.4327 0.050 Uiso 1 1 calc R
H29B H -0.1037 -0.1559 0.4329 0.050 Uiso 1 1 calc R
H29C H -0.0140 -0.1638 0.5003 0.050 Uiso 1 1 calc R
C30 C 0.30862(17) -0.40997(13) 0.50879(9) 0.0173(3) Uani 1 1 d .
C31 C 0.42309(18) -0.34926(14) 0.57445(9) 0.0206(3) Uani 1 1 d .
H31A H 0.5038 -0.3138 0.5579 0.025 Uiso 1 1 calc R
H31B H 0.4435 -0.4002 0.5966 0.025 Uiso 1 1 calc R
H31C H 0.3951 -0.2950 0.6108 0.025 Uiso 1 1 calc R
C32 C 0.18196(19) -0.46124(15) 0.53641(10) 0.0247(4) Uani 1 1 d .
H32A H 0.1520 -0.4045 0.5690 0.030 Uiso 1 1 calc R
H32B H 0.2029 -0.5070 0.5633 0.030 Uiso 1 1 calc R
H32C H 0.1100 -0.5051 0.4946 0.030 Uiso 1 1 calc R
C33 C 0.34337(18) -0.50315(13) 0.45395(10) 0.0200(3) Uani 1 1 d .
H33A H 0.2704 -0.5390 0.4118 0.024 Uiso 1 1 calc R
H33B H 0.3541 -0.5551 0.4778 0.024 Uiso 1 1 calc R
H33C H 0.4278 -0.4748 0.4374 0.024 Uiso 1 1 calc R
B2 B 0.5244(2) -0.24489(15) 0.44551(11) 0.0181(4) Uani 1 1 d .
H1B2 H 0.586(2) -0.1676(16) 0.4975(11) 0.021(5) Uiso 1 1 d .
H2B2 H 0.553(2) -0.3175(16) 0.4483(11) 0.021(5) Uiso 1 1 d .
N7 N 0.60753(15) -0.10835(11) 0.38424(8) 0.0170(3) Uani 1 1 d .
N8 N 0.56207(14) -0.21722(10) 0.37588(8) 0.0168(3) Uani 1 1 d .
C34 C 0.63818(17) -0.10229(13) 0.31952(9) 0.0166(3) Uani 1 1 d .
C35 C 0.61283(18) -0.20537(13) 0.26903(9) 0.0185(3) Uani 1 1 d .
H35 H 0.6260 -0.2232 0.2194 0.022 Uiso 1 1 calc R
C36 C 0.56455(17) -0.27649(13) 0.30599(9) 0.0175(3) Uani 1 1 d .
C37 C 0.69517(18) 0.00441(13) 0.30797(9) 0.0184(3) Uani 1 1 d .
C38 C 0.6726(2) 0.09624(14) 0.36903(11) 0.0319(5) Uani 1 1 d .
H38A H 0.5755 0.0842 0.3689 0.038 Uiso 1 1 calc R
H38B H 0.7123 0.1647 0.3610 0.038 Uiso 1 1 calc R
H38C H 0.7156 0.0988 0.4164 0.038 Uiso 1 1 calc R
C39 C 0.6256(2) 0.00023(15) 0.23403(11) 0.0291(4) Uani 1 1 d .
H39A H 0.6426 -0.0567 0.1944 0.035 Uiso 1 1 calc R
H39B H 0.6618 0.0697 0.2267 0.035 Uiso 1 1 calc R
H39C H 0.5282 -0.0149 0.2339 0.035 Uiso 1 1 calc R
C40 C 0.8470(2) 0.02550(16) 0.30642(13) 0.0341(5) Uani 1 1 d .
H40A H 0.8926 0.0290 0.3534 0.041 Uiso 1 1 calc R
H40B H 0.8839 0.0940 0.2979 0.041 Uiso 1 1 calc R
H40C H 0.8615 -0.0330 0.2669 0.041 Uiso 1 1 calc R
C41 C 0.51769(18) -0.39898(13) 0.27397(10) 0.0198(3) Uani 1 1 d .
C42 C 0.37087(19) -0.44324(14) 0.28276(10) 0.0239(4) Uani 1 1 d .
H42A H 0.3137 -0.4129 0.2583 0.029 Uiso 1 1 calc R
H42B H 0.3639 -0.4233 0.3350 0.029 Uiso 1 1 calc R
H42C H 0.3410 -0.5219 0.2606 0.029 Uiso 1 1 calc R
C43 C 0.6101(2) -0.44675(15) 0.31026(12) 0.0285(4) Uani 1 1 d .
H43A H 0.5779 -0.5255 0.2893 0.034 Uiso 1 1 calc R
H43B H 0.6088 -0.4248 0.3631 0.034 Uiso 1 1 calc R
H43C H 0.7026 -0.4204 0.3016 0.034 Uiso 1 1 calc R
C44 C 0.5243(2) -0.43440(14) 0.19157(11) 0.0309(5) Uani 1 1 d .
H44A H 0.4679 -0.4035 0.1671 0.037 Uiso 1 1 calc R
H44B H 0.4911 -0.5132 0.1708 0.037 Uiso 1 1 calc R
H44C H 0.6179 -0.4092 0.1843 0.037 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'
B B 0.0013 0.0007 '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'
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
N3 Ba1 N3 180.00(6) 2 .
N3 Ba1 N1 109.31(4) 2 .
N3 Ba1 N1 70.69(4) . .
N3 Ba1 N1 70.69(4) 2 2
N3 Ba1 N1 109.31(4) . 2
N1 Ba1 N1 180.00(6) . 2
N3 Ba1 B1 132.18(4) 2 .
N3 Ba1 B1 47.82(4) . .
N1 Ba1 B1 47.24(4) . .
N1 Ba1 B1 132.76(4) 2 .
N3 Ba1 B1 47.82(4) 2 2
N3 Ba1 B1 132.18(4) . 2
N1 Ba1 B1 132.76(4) . 2
N1 Ba1 B1 47.24(4) 2 2
B1 Ba1 B1 180.00(4) . 2
C1 N1 N2 106.68(13) . .
C1 N1 Ba1 130.34(11) . .
N2 N1 Ba1 102.55(8) . .
C3 N2 N1 110.00(12) . .
C3 N2 B1 134.60(14) . .
N1 N2 B1 115.34(12) . .
N1 C1 C2 110.12(15) . .
N1 C1 C4 120.64(15) . .
C2 C1 C4 129.24(15) . .
C3 C2 C1 106.34(14) . .
N2 C3 C2 106.84(14) . .
N2 C3 C8 126.26(14) . .
C2 C3 C8 126.78(14) . .
C7 C4 C1 109.56(19) . .
C7 C4 C5 109.3(2) . .
C1 C4 C5 110.52(15) . .
C7 C4 C6 111.8(2) . .
C1 C4 C6 108.94(17) . .
C5 C4 C6 106.6(2) . .
C3 C8 C9 110.80(13) . .
C3 C8 C10 112.62(14) . .
C9 C8 C10 109.52(15) . .
C3 C8 C11 108.25(14) . .
C9 C8 C11 108.35(14) . .
C10 C8 C11 107.15(14) . .
N4 B1 N2 110.41(13) . .
N4 B1 Ba1 81.85(9) . .
N2 B1 Ba1 78.51(9) . .
C12 N3 N4 107.06(13) . .
C12 N3 Ba1 134.67(11) . .
N4 N3 Ba1 109.40(9) . .
C14 N4 N3 109.17(13) . .
C14 N4 B1 134.32(14) . .
N3 N4 B1 116.35(13) . .
N3 C12 C13 109.94(14) . .
N3 C12 C15 122.16(14) . .
C13 C12 C15 127.90(15) . .
C14 C13 C12 106.24(14) . .
N4 C14 C13 107.58(14) . .
N4 C14 C19 125.75(14) . .
C13 C14 C19 126.66(14) . .
C12 C15 C18 111.80(14) . .
C12 C15 C17 109.06(15) . .
C18 C15 C17 109.21(18) . .
C12 C15 C16 109.54(14) . .
C18 C15 C16 108.82(17) . .
C17 C15 C16 108.36(17) . .
C14 C19 C20 111.53(13) . .
C14 C19 C21 109.20(14) . .
C20 C19 C21 107.43(14) . .
C14 C19 C22 109.61(14) . .
C20 C19 C22 111.59(14) . .
C21 C19 C22 107.34(14) . .
N7 Ba2 N7 180.0 2_656 .
N7 Ba2 N5 72.09(4) 2_656 2_656
N7 Ba2 N5 107.91(4) . 2_656
N7 Ba2 N5 107.91(4) 2_656 .
N7 Ba2 N5 72.09(4) . .
N5 Ba2 N5 180.00(5) 2_656 .
N7 Ba2 B2 132.05(4) 2_656 .
N7 Ba2 B2 47.95(4) . .
N5 Ba2 B2 131.52(5) 2_656 .
N5 Ba2 B2 48.48(5) . .
N7 Ba2 B2 47.95(4) 2_656 2_656
N7 Ba2 B2 132.05(4) . 2_656
N5 Ba2 B2 48.48(5) 2_656 2_656
N5 Ba2 B2 131.52(5) . 2_656
B2 Ba2 B2 180.0 . 2_656
N7 Ba2 N6 67.16(4) 2_656 2_656
N7 Ba2 N6 112.84(4) . 2_656
N5 Ba2 N6 24.63(4) 2_656 2_656
N5 Ba2 N6 155.37(4) . 2_656
B2 Ba2 N6 152.32(4) . 2_656
B2 Ba2 N6 27.68(4) 2_656 2_656
N7 Ba2 N6 112.84(4) 2_656 .
N7 Ba2 N6 67.16(4) . .
N5 Ba2 N6 155.37(4) 2_656 .
N5 Ba2 N6 24.63(4) . .
B2 Ba2 N6 27.68(4) . .
B2 Ba2 N6 152.32(4) 2_656 .
N6 Ba2 N6 180.0 2_656 .
C23 N5 N6 106.66(13) . .
C23 N5 Ba2 127.05(11) . .
N6 N5 Ba2 98.65(9) . .
C25 N6 N5 109.72(13) . .
C25 N6 B2 132.94(13) . .
N5 N6 B2 117.34(12) . .
C25 N6 Ba2 135.05(10) . .
N5 N6 Ba2 56.72(8) . .
B2 N6 Ba2 75.73(8) . .
N5 C23 C24 110.15(15) . .
N5 C23 C26 120.72(15) . .
C24 C23 C26 129.10(17) . .
C25 C24 C23 106.13(15) . .
N6 C25 C24 107.32(14) . .
N6 C25 C30 125.25(15) . .
C24 C25 C30 127.32(15) . .
C23 C26 C28 109.14(16) . .
C23 C26 C29 110.41(16) . .
C28 C26 C29 109.17(18) . .
C23 C26 C27 109.91(16) . .
C28 C26 C27 108.76(17) . .
C29 C26 C27 109.42(18) . .
C25 C30 C32 108.75(14) . .
C25 C30 C31 110.17(13) . .
C32 C30 C31 108.55(14) . .
C25 C30 C33 111.80(13) . .
C32 C30 C33 106.43(14) . .
C31 C30 C33 111.00(14) . .
N8 B2 N6 111.61(14) . .
N8 B2 Ba2 83.28(9) . .
N6 B2 Ba2 76.59(9) . .
C34 N7 N8 106.55(13) . .
C34 N7 Ba2 138.92(10) . .
N8 N7 Ba2 107.35(9) . .
C36 N8 N7 109.44(12) . .
C36 N8 B2 134.44(13) . .
N7 N8 B2 116.10(13) . .
N7 C34 C35 110.23(13) . .
N7 C34 C37 121.91(14) . .
C35 C34 C37 127.84(15) . .
C36 C35 C34 106.13(14) . .
N8 C36 C35 107.65(14) . .
N8 C36 C41 125.78(14) . .
C35 C36 C41 126.54(15) . .
C34 C37 C38 111.01(14) . .
C34 C37 C40 109.31(14) . .
C38 C37 C40 109.42(16) . .
C34 C37 C39 109.38(14) . .
C38 C37 C39 109.00(15) . .
C40 C37 C39 108.67(16) . .
C36 C41 C42 110.20(14) . .
C36 C41 C43 110.68(15) . .
C42 C41 C43 110.97(14) . .
C36 C41 C44 109.72(13) . .
C42 C41 C44 107.59(16) . .
C43 C41 C44 107.60(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 N3 2.7417(14) 2
Ba1 N3 2.7417(14) .
Ba1 N1 2.7933(14) .
Ba1 N1 2.7933(14) 2
Ba1 B1 3.3145(19) .
Ba1 B1 3.3145(19) 2
N1 C1 1.339(2) .
N1 N2 1.3787(19) .
N2 C3 1.3677(19) .
N2 B1 1.570(2) .
C1 C2 1.396(2) .
C1 C4 1.513(2) .
C2 C3 1.391(2) .
C3 C8 1.518(2) .
C4 C7 1.508(3) .
C4 C5 1.527(3) .
C4 C6 1.534(3) .
C8 C9 1.534(2) .
C8 C10 1.540(3) .
C8 C11 1.542(2) .
B1 N4 1.565(2) .
N3 C12 1.335(2) .
N3 N4 1.3865(18) .
N4 C14 1.366(2) .
C12 C13 1.399(2) .
C12 C15 1.515(2) .
C13 C14 1.384(2) .
C14 C19 1.521(2) .
C15 C18 1.521(3) .
C15 C17 1.534(3) .
C15 C16 1.535(3) .
C19 C20 1.534(2) .
C19 C21 1.535(2) .
C19 C22 1.546(2) .
Ba2 N7 2.7797(14) 2_656
Ba2 N7 2.7797(14) .
Ba2 N5 2.7803(14) 2_656
Ba2 N5 2.7803(14) .
Ba2 B2 3.2756(19) .
Ba2 B2 3.2756(19) 2_656
Ba2 N6 3.2878(13) 2_656
Ba2 N6 3.2878(13) .
N5 C23 1.342(2) .
N5 N6 1.3859(18) .
N6 C25 1.366(2) .
N6 B2 1.570(2) .
C23 C24 1.400(2) .
C23 C26 1.514(2) .
C24 C25 1.392(2) .
C25 C30 1.522(2) .
C26 C28 1.524(3) .
C26 C29 1.533(3) .
C26 C27 1.540(3) .
C30 C32 1.534(2) .
C30 C31 1.535(2) .
C30 C33 1.539(2) .
B2 N8 1.557(2) .
N7 C34 1.338(2) .
N7 N8 1.3894(18) .
N8 C36 1.360(2) .
C34 C35 1.395(2) .
C34 C37 1.510(2) .
C35 C36 1.386(2) .
C36 C41 1.523(2) .
C37 C38 1.528(3) .
C37 C40 1.534(3) .
C37 C39 1.538(2) .
C41 C42 1.529(2) .
C41 C43 1.536(3) .
C41 C44 1.537(3) .
