# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1036746'
_audit_update_record             
;
2014-11-29 deposited with the CCDC.
2015-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            none
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C16 H18 Ba Li2 N6 O10'
_chemical_formula_sum            'C16 H18 Ba Li2 N6 O10'
_chemical_formula_weight         605.58

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'
Li Li -0.0003 0.0001 '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'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'P -4 21 c'
_symmetry_space_group_name_Hall  'P -4 2n'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   15.0933(2)
_cell_length_b                   15.0933(2)
_cell_length_c                   10.0587(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2291.45(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2393
_cell_measurement_theta_min      2.7670
_cell_measurement_theta_max      28.4150

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    1.797
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_T_max  0.569
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6592
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         27.88
_reflns_number_total             2589
_reflns_number_gt                1975
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2010'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0158P)²+1.2500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.30(3)
_refine_ls_number_reflns         2589
_refine_ls_number_parameters     165
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0542
_refine_ls_wR_factor_gt          0.0470
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.5000 0.0000 0.608908(19) 0.01880(7) Uani 1 2 d S . .
Li1 Li 0.4440(7) 0.1906(6) 0.3617(6) 0.066(3) Uani 1 1 d . . .
O1 O 0.39032(17) 0.12306(18) 0.4920(2) 0.0361(7) Uani 1 1 d . . .
O2 O 0.33320(17) 0.07630(17) 0.6813(2) 0.0298(6) Uani 1 1 d . . .
O3 O 0.08849(19) 0.43546(17) 0.6203(2) 0.0410(8) Uani 1 1 d . . .
O4 O 0.07092(18) 0.34479(18) 0.7940(2) 0.0325(7) Uani 1 1 d . . .
O5 O 0.4964(2) 0.3078(2) 0.3873(3) 0.0564(8) Uani 1 1 d . . .
N1 N 0.2099(2) 0.3192(2) 0.5067(3) 0.0327(8) Uani 1 1 d D . .
H1 H 0.196(3) 0.357(2) 0.448(3) 0.039 Uiso 1 1 d D . .
N2 N 0.2727(2) 0.2595(2) 0.4790(3) 0.0328(8) Uani 1 1 d . . .
N3 N 0.5931(3) 0.3862(3) 0.2616(4) 0.0499(10) Uani 1 1 d . . .
C1 C 0.3348(2) 0.1289(3) 0.5847(3) 0.0264(9) Uani 1 1 d . . .
C2 C 0.2693(2) 0.2021(2) 0.5793(3) 0.0249(8) Uani 1 1 d . . .
C3 C 0.2045(2) 0.2251(2) 0.6712(3) 0.0249(8) Uani 1 1 d . . .
H3 H 0.1896 0.1951 0.7488 0.030 Uiso 1 1 calc R . .
C4 C 0.1673(2) 0.3016(2) 0.6231(3) 0.0254(8) Uani 1 1 d . . .
C5 C 0.1034(2) 0.3648(2) 0.6826(4) 0.0277(8) Uani 1 1 d . . .
C6 C 0.5581(3) 0.3598(3) 0.3737(5) 0.0531(13) Uani 1 1 d . . .
H6A H 0.5825 0.3829 0.4511 0.064 Uiso 1 1 calc R . .
C7 C 0.5597(4) 0.3506(5) 0.1383(4) 0.088(2) Uani 1 1 d . . .
H7A H 0.5347 0.2930 0.1539 0.132 Uiso 1 1 calc R . .
H7B H 0.6073 0.3457 0.0754 0.132 Uiso 1 1 calc R . .
H7C H 0.5149 0.3892 0.1035 0.132 Uiso 1 1 calc R . .
C8 C 0.6689(4) 0.4461(4) 0.2561(6) 0.085(2) Uani 1 1 d . . .
H8A H 0.6842 0.4645 0.3445 0.127 Uiso 1 1 calc R . .
H8B H 0.6539 0.4971 0.2037 0.127 Uiso 1 1 calc R . .
H8C H 0.7183 0.4161 0.2164 0.127 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O1 2.752(2) 3_655 ?
Ba1 O1 2.752(3) . ?
Ba1 O4 2.755(3) 5_556 ?
Ba1 O4 2.755(3) 6_546 ?
Ba1 O3 2.837(2) 2_556 ?
Ba1 O3 2.837(2) 4_656 ?
Ba1 O2 2.863(2) . ?
Ba1 O2 2.863(2) 3_655 ?
Ba1 C1 3.171(4) . ?
Ba1 C1 3.171(4) 3_655 ?
Ba1 O3 3.186(3) 5_556 ?
Ba1 O3 3.186(3) 6_546 ?
Li1 O1 1.848(8) . ?
Li1 O2 1.875(7) 7_554 ?
Li1 O5 1.954(9) . ?
Li1 O3 2.391(11) 4_656 ?
Li1 Ba1 3.932(9) 7_554 ?
O1 C1 1.257(4) . ?
O2 C1 1.255(4) . ?
O2 Li1 1.875(7) 7 ?
O3 C5 1.257(4) . ?
O3 Li1 2.391(11) 2_566 ?
O3 Ba1 2.837(2) 2_566 ?
O3 Ba1 3.186(3) 5_456 ?
O4 C5 1.260(4) . ?
O4 Ba1 2.755(3) 5_456 ?
O5 C6 1.225(5) . ?
N1 N2 1.336(4) . ?
N1 C4 1.362(4) . ?
N1 H1 0.850(10) . ?
N2 C2 1.331(5) . ?
N3 C6 1.307(6) . ?
N3 C7 1.443(6) . ?
N3 C8 1.459(6) . ?
C1 C2 1.484(5) . ?
C2 C3 1.389(5) . ?
C3 C4 1.372(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.483(5) . ?
C5 Ba1 3.316(4) 5_456 ?
C6 H6A 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

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
O1 Ba1 O1 129.41(11) 3_655 . ?
O1 Ba1 O4 119.46(8) 3_655 5_556 ?
O1 Ba1 O4 79.12(8) . 5_556 ?
O1 Ba1 O4 79.12(8) 3_655 6_546 ?
O1 Ba1 O4 119.45(8) . 6_546 ?
O4 Ba1 O4 138.47(10) 5_556 6_546 ?
O1 Ba1 O3 62.71(8) 3_655 2_556 ?
O1 Ba1 O3 76.35(8) . 2_556 ?
O4 Ba1 O3 145.29(8) 5_556 2_556 ?
O4 Ba1 O3 75.77(8) 6_546 2_556 ?
O1 Ba1 O3 76.35(8) 3_655 4_656 ?
O1 Ba1 O3 62.71(8) . 4_656 ?
O4 Ba1 O3 75.77(8) 5_556 4_656 ?
O4 Ba1 O3 145.29(8) 6_546 4_656 ?
O3 Ba1 O3 71.29(11) 2_556 4_656 ?
O1 Ba1 O2 155.40(7) 3_655 . ?
O1 Ba1 O2 46.23(7) . . ?
O4 Ba1 O2 84.80(9) 5_556 . ?
O4 Ba1 O2 84.84(8) 6_546 . ?
O3 Ba1 O2 95.41(8) 2_556 . ?
O3 Ba1 O2 108.63(7) 4_656 . ?
O1 Ba1 O2 46.23(7) 3_655 3_655 ?
O1 Ba1 O2 155.40(7) . 3_655 ?
O4 Ba1 O2 84.84(8) 5_556 3_655 ?
O4 Ba1 O2 84.80(9) 6_546 3_655 ?
O3 Ba1 O2 108.63(7) 2_556 3_655 ?
O3 Ba1 O2 95.41(8) 4_656 3_655 ?
O2 Ba1 O2 150.52(10) . 3_655 ?
O1 Ba1 C1 148.66(8) 3_655 . ?
O1 Ba1 C1 23.13(8) . . ?
O4 Ba1 C1 79.11(9) 5_556 . ?
O4 Ba1 C1 104.08(9) 6_546 . ?
O3 Ba1 C1 87.51(9) 2_556 . ?
O3 Ba1 C1 85.35(9) 4_656 . ?
O2 Ba1 C1 23.29(8) . . ?
O2 Ba1 C1 163.25(8) 3_655 . ?
O1 Ba1 C1 23.13(8) 3_655 3_655 ?
O1 Ba1 C1 148.66(8) . 3_655 ?
O4 Ba1 C1 104.08(9) 5_556 3_655 ?
O4 Ba1 C1 79.11(9) 6_546 3_655 ?
O3 Ba1 C1 85.35(9) 2_556 3_655 ?
O3 Ba1 C1 87.51(9) 4_656 3_655 ?
O2 Ba1 C1 163.25(8) . 3_655 ?
O2 Ba1 C1 23.29(8) 3_655 3_655 ?
C1 Ba1 C1 171.21(13) . 3_655 ?
O1 Ba1 O3 108.63(7) 3_655 5_556 ?
O1 Ba1 O3 114.27(8) . 5_556 ?
O4 Ba1 O3 43.45(7) 5_556 5_556 ?
O4 Ba1 O3 96.88(7) 6_546 5_556 ?
O3 Ba1 O3 169.30(10) 2_556 5_556 ?
O3 Ba1 O3 114.01(8) 4_656 5_556 ?
O2 Ba1 O3 91.61(7) . 5_556 ?
O2 Ba1 O3 62.41(7) 3_655 5_556 ?
C1 Ba1 O3 101.98(8) . 5_556 ?
C1 Ba1 O3 85.61(8) 3_655 5_556 ?
O1 Ba1 O3 114.27(8) 3_655 6_546 ?
O1 Ba1 O3 108.63(7) . 6_546 ?
O4 Ba1 O3 96.88(7) 5_556 6_546 ?
O4 Ba1 O3 43.45(7) 6_546 6_546 ?
O3 Ba1 O3 114.01(8) 2_556 6_546 ?
O3 Ba1 O3 169.30(10) 4_656 6_546 ?
O2 Ba1 O3 62.41(7) . 6_546 ?
O2 Ba1 O3 91.61(7) 3_655 6_546 ?
C1 Ba1 O3 85.61(8) . 6_546 ?
C1 Ba1 O3 101.98(8) 3_655 6_546 ?
O3 Ba1 O3 62.50(9) 5_556 6_546 ?
O1 Li1 O2 120.6(5) . 7_554 ?
O1 Li1 O5 125.7(4) . . ?
O2 Li1 O5 111.5(4) 7_554 . ?
O1 Li1 O3 85.6(4) . 4_656 ?
O2 Li1 O3 94.2(4) 7_554 4_656 ?
O5 Li1 O3 105.4(4) . 4_656 ?
O1 Li1 Ba1 40.1(2) . . ?
O2 Li1 Ba1 120.8(4) 7_554 . ?
O5 Li1 Ba1 119.8(3) . . ?
O3 Li1 Ba1 46.41(15) 4_656 . ?
O1 Li1 Ba1 98.6(3) . 7_554 ?
O2 Li1 Ba1 43.0(2) 7_554 7_554 ?
O5 Li1 Ba1 131.3(4) . 7_554 ?
O3 Li1 Ba1 54.11(18) 4_656 7_554 ?
Ba1 Li1 Ba1 79.96(18) . 7_554 ?
C1 O1 Li1 141.3(4) . . ?
C1 O1 Ba1 97.5(2) . . ?
Li1 O1 Ba1 114.3(4) . . ?
C1 O2 Li1 148.9(4) . 7 ?
C1 O2 Ba1 92.3(2) . . ?
Li1 O2 Ba1 110.4(3) 7 . ?
C5 O3 Li1 119.5(3) . 2_566 ?
C5 O3 Ba1 141.3(2) . 2_566 ?
Li1 O3 Ba1 95.96(19) 2_566 2_566 ?
C5 O3 Ba1 84.7(2) . 5_456 ?
Li1 O3 Ba1 88.45(19) 2_566 5_456 ?
Ba1 O3 Ba1 113.10(8) 2_566 5_456 ?
C5 O4 Ba1 105.2(2) . 5_456 ?
C6 O5 Li1 150.7(5) . . ?
N2 N1 C4 112.5(3) . . ?
N2 N1 H1 119(3) . . ?
C4 N1 H1 127(3) . . ?
C2 N2 N1 104.7(3) . . ?
C6 N3 C7 119.1(4) . . ?
C6 N3 C8 122.6(5) . . ?
C7 N3 C8 118.2(4) . . ?
O2 C1 O1 123.0(3) . . ?
O2 C1 C2 119.1(3) . . ?
O1 C1 C2 118.0(3) . . ?
O2 C1 Ba1 64.43(19) . . ?
O1 C1 Ba1 59.36(18) . . ?
C2 C1 Ba1 169.6(3) . . ?
N2 C2 C3 111.6(3) . . ?
N2 C2 C1 119.2(3) . . ?
C3 C2 C1 129.1(3) . . ?
C4 C3 C2 105.3(3) . . ?
C4 C3 H3 127.3 . . ?
C2 C3 H3 127.3 . . ?
N1 C4 C3 105.9(3) . . ?
N1 C4 C5 121.9(3) . . ?
C3 C4 C5 131.7(3) . . ?
O3 C5 O4 125.3(4) . . ?
O3 C5 C4 117.4(3) . . ?
O4 C5 C4 117.2(3) . . ?
O3 C5 Ba1 73.1(2) . 5_456 ?
O4 C5 Ba1 53.28(19) . 5_456 ?
C4 C5 Ba1 163.2(2) . 5_456 ?
O5 C6 N3 126.8(5) . . ?
O5 C6 H6A 116.6 . . ?
N3 C6 H6A 116.6 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O4 0.850(10) 1.989(13) 2.831(4) 171(4) 7_554

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.066

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1036747'
_audit_update_record             
;
2014-11-29 deposited with the CCDC.
2015-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            none
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C16 H18 Li2 N6 O10 Sr'
_chemical_formula_sum            'C16 H18 Li2 N6 O10 Sr'
_chemical_formula_weight         555.86

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'
Li Li -0.0003 0.0001 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'P -4 21 c'
_symmetry_space_group_name_Hall  'P -4 2n'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   14.7246(2)
_cell_length_b                   14.7246(2)
_cell_length_c                   10.2236(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2216.62(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2068
_cell_measurement_theta_min      3.0800
_cell_measurement_theta_max      28.8150

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    2.498
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_T_max  0.498
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6272
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         27.46
_reflns_number_total             2432
_reflns_number_gt                2038
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2010'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0158P)²+1.2000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(8)
_refine_ls_number_reflns         2432
_refine_ls_number_parameters     164
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0570
_refine_ls_wR_factor_gt          0.0531
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Sr1 Sr 0.5000 0.0000 0.59449(3) 0.01690(8) Uani 1 2 d S . .
Li1 Li 0.4494(4) 0.1819(4) 0.3637(5) 0.0406(13) Uani 1 1 d . . .
O1 O 0.39131(13) 0.11764(14) 0.4958(2) 0.0353(5) Uani 1 1 d . . .
O2 O 0.34170(13) 0.07351(13) 0.68731(18) 0.0285(5) Uani 1 1 d . . .
O3 O 0.08477(13) 0.43701(12) 0.61237(19) 0.0314(5) Uani 1 1 d . . .
O4 O 0.07493(13) 0.35931(13) 0.79901(18) 0.0270(5) Uani 1 1 d . . .
O5 O 0.49870(19) 0.30395(15) 0.3892(2) 0.0547(6) Uani 1 1 d . . .
N1 N 0.20223(17) 0.31331(16) 0.5088(2) 0.0289(5) Uani 1 1 d D . .
H1 H 0.188(2) 0.3527(16) 0.451(2) 0.035 Uiso 1 1 d D . .
N2 N 0.26547(17) 0.25151(17) 0.4806(2) 0.0314(6) Uani 1 1 d . . .
N3 N 0.59366(19) 0.38859(19) 0.2638(3) 0.0489(7) Uani 1 1 d . . .
C1 C 0.33785(18) 0.12455(17) 0.5898(3) 0.0222(5) Uani 1 1 d . . .
C2 C 0.26825(18) 0.19772(17) 0.5855(3) 0.0224(6) Uani 1 1 d . . .
C3 C 0.20631(17) 0.22502(17) 0.6800(2) 0.0219(5) Uani 1 1 d . . .
H3 H 0.1952 0.1979 0.7606 0.026 Uiso 1 1 calc R . .
C4 C 0.16490(18) 0.30076(18) 0.6287(2) 0.0218(6) Uani 1 1 d . . .
C5 C 0.10206(16) 0.37004(16) 0.6835(3) 0.0213(6) Uani 1 1 d . . .
C6 C 0.5620(3) 0.3575(2) 0.3751(4) 0.0524(10) Uani 1 1 d . . .
H6A H 0.5902 0.3780 0.4509 0.063 Uiso 1 1 calc R . .
C7 C 0.5552(3) 0.3571(3) 0.1425(4) 0.0757(13) Uani 1 1 d . . .
H7A H 0.5567 0.2920 0.1402 0.114 Uiso 1 1 calc R . .
H7B H 0.5898 0.3809 0.0706 0.114 Uiso 1 1 calc R . .
H7C H 0.4934 0.3775 0.1358 0.114 Uiso 1 1 calc R . .
C8 C 0.6711(3) 0.4496(3) 0.2571(5) 0.0809(14) Uani 1 1 d . . .
H8A H 0.6932 0.4614 0.3438 0.121 Uiso 1 1 calc R . .
H8B H 0.6529 0.5057 0.2170 0.121 Uiso 1 1 calc R . .
H8C H 0.7183 0.4220 0.2060 0.121 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Sr1 O1 2.5653(18) . ?
Sr1 O1 2.5653(18) 3_655 ?
Sr1 O4 2.5873(18) 5_556 ?
Sr1 O4 2.5873(18) 6_546 ?
Sr1 O3 2.6251(18) 2_556 ?
Sr1 O3 2.6251(18) 4_656 ?
Sr1 O2 2.7396(18) . ?
Sr1 O2 2.7396(18) 3_655 ?
Sr1 C1 3.011(3) 3_655 ?
Sr1 C1 3.011(3) . ?
Sr1 C5 3.328(3) 5_556 ?
Sr1 C5 3.328(3) 6_546 ?
Li1 O1 1.857(5) . ?
Li1 O2 1.867(5) 7_554 ?
Li1 O5 1.956(6) . ?
Li1 O3 2.214(6) 4_656 ?
Li1 Sr1 3.911(5) 7_554 ?
O1 C1 1.247(3) . ?
O2 C1 1.250(3) . ?
O2 Li1 1.867(5) 7 ?
O3 C5 1.251(3) . ?
O3 Li1 2.214(6) 2_566 ?
O3 Sr1 2.6251(18) 2_566 ?
O4 C5 1.257(3) . ?
O4 Sr1 2.5874(18) 5_456 ?
O5 C6 1.229(4) . ?
N1 N2 1.334(3) . ?
N1 C4 1.356(3) . ?
N1 H1 0.856(10) . ?
N2 C2 1.334(4) . ?
N3 C6 1.312(5) . ?
N3 C7 1.440(5) . ?
N3 C8 1.453(4) . ?
C1 C2 1.488(3) . ?
C2 C3 1.388(3) . ?
C3 C4 1.375(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.487(3) . ?
C5 Sr1 3.328(3) 5_456 ?
C6 H6A 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

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
O1 Sr1 O1 133.66(9) . 3_655 ?
O1 Sr1 O4 83.74(7) . 5_556 ?
O1 Sr1 O4 116.12(6) 3_655 5_556 ?
O1 Sr1 O4 116.12(6) . 6_546 ?
O1 Sr1 O4 83.74(7) 3_655 6_546 ?
O4 Sr1 O4 130.22(8) 5_556 6_546 ?
O1 Sr1 O3 77.51(7) . 2_556 ?
O1 Sr1 O3 65.31(6) 3_655 2_556 ?
O4 Sr1 O3 150.51(6) 5_556 2_556 ?
O4 Sr1 O3 78.91(6) 6_546 2_556 ?
O1 Sr1 O3 65.31(6) . 4_656 ?
O1 Sr1 O3 77.51(7) 3_655 4_656 ?
O4 Sr1 O3 78.91(6) 5_556 4_656 ?
O4 Sr1 O3 150.51(6) 6_546 4_656 ?
O3 Sr1 O3 72.66(8) 2_556 4_656 ?
O1 Sr1 O2 48.60(6) . . ?
O1 Sr1 O2 159.05(6) 3_655 . ?
O4 Sr1 O2 84.30(7) 5_556 . ?
O4 Sr1 O2 78.92(6) 6_546 . ?
O3 Sr1 O2 99.58(6) 2_556 . ?
O3 Sr1 O2 113.07(6) 4_656 . ?
O1 Sr1 O2 159.05(6) . 3_655 ?
O1 Sr1 O2 48.60(6) 3_655 3_655 ?
O4 Sr1 O2 78.92(6) 5_556 3_655 ?
O4 Sr1 O2 84.30(7) 6_546 3_655 ?
O3 Sr1 O2 113.07(6) 2_556 3_655 ?
O3 Sr1 O2 99.58(6) 4_656 3_655 ?
O2 Sr1 O2 139.47(8) . 3_655 ?
O1 Sr1 C1 154.12(7) . 3_655 ?
O1 Sr1 C1 24.18(7) 3_655 3_655 ?
O4 Sr1 C1 98.99(7) 5_556 3_655 ?
O4 Sr1 C1 81.79(7) 6_546 3_655 ?
O3 Sr1 C1 88.72(7) 2_556 3_655 ?
O3 Sr1 C1 89.80(7) 4_656 3_655 ?
O2 Sr1 C1 157.05(7) . 3_655 ?
O2 Sr1 C1 24.53(6) 3_655 3_655 ?
O1 Sr1 C1 24.18(7) . . ?
O1 Sr1 C1 154.12(7) 3_655 . ?
O4 Sr1 C1 81.79(7) 5_556 . ?
O4 Sr1 C1 98.99(7) 6_546 . ?
O3 Sr1 C1 89.80(7) 2_556 . ?
O3 Sr1 C1 88.72(7) 4_656 . ?
O2 Sr1 C1 24.53(6) . . ?
O2 Sr1 C1 157.05(7) 3_655 . ?
C1 Sr1 C1 178.17(11) 3_655 . ?
O1 Sr1 C5 99.31(7) . 5_556 ?
O1 Sr1 C5 112.02(6) 3_655 5_556 ?
O4 Sr1 C5 19.93(6) 5_556 5_556 ?
O4 Sr1 C5 111.47(6) 6_546 5_556 ?
O3 Sr1 C5 169.29(6) 2_556 5_556 ?
O3 Sr1 C5 96.69(6) 4_656 5_556 ?
O2 Sr1 C5 85.45(6) . 5_556 ?
O2 Sr1 C5 66.84(6) 3_655 5_556 ?
C1 Sr1 C5 90.17(7) 3_655 5_556 ?
C1 Sr1 C5 91.08(6) . 5_556 ?
O1 Sr1 C5 112.02(6) . 6_546 ?
O1 Sr1 C5 99.31(7) 3_655 6_546 ?
O4 Sr1 C5 111.47(6) 5_556 6_546 ?
O4 Sr1 C5 19.93(6) 6_546 6_546 ?
O3 Sr1 C5 96.69(6) 2_556 6_546 ?
O3 Sr1 C5 169.29(6) 4_656 6_546 ?
O2 Sr1 C5 66.84(6) . 6_546 ?
O2 Sr1 C5 85.45(6) 3_655 6_546 ?
C1 Sr1 C5 91.08(6) 3_655 6_546 ?
C1 Sr1 C5 90.18(7) . 6_546 ?
C5 Sr1 C5 93.98(9) 5_556 6_546 ?
O1 Li1 O2 121.6(3) . 7_554 ?
O1 Li1 O5 122.8(3) . . ?
O2 Li1 O5 111.5(3) 7_554 . ?
O1 Li1 O3 86.5(2) . 4_656 ?
O2 Li1 O3 97.1(3) 7_554 4_656 ?
O5 Li1 O3 107.4(3) . 4_656 ?
O1 Li1 Sr1 41.38(13) . . ?
O2 Li1 Sr1 121.7(2) 7_554 . ?
O5 Li1 Sr1 120.8(2) . . ?
O3 Li1 Sr1 45.56(11) 4_656 . ?
O1 Li1 Sr1 104.5(2) . 7_554 ?
O2 Li1 Sr1 39.43(13) 7_554 7_554 ?
O5 Li1 Sr1 130.7(2) . 7_554 ?
O3 Li1 Sr1 59.46(13) 4_656 7_554 ?
Sr1 Li1 Sr1 85.05(12) . 7_554 ?
C1 O1 Li1 144.1(3) . . ?
C1 O1 Sr1 98.38(16) . . ?
Li1 O1 Sr1 110.0(2) . . ?
C1 O2 Li1 150.5(3) . 7 ?
C1 O2 Sr1 89.99(15) . . ?
Li1 O2 Sr1 114.9(2) 7 . ?
C5 O3 Li1 113.6(2) . 2_566 ?
C5 O3 Sr1 147.49(17) . 2_566 ?
Li1 O3 Sr1 97.42(15) 2_566 2_566 ?
C5 O4 Sr1 115.49(16) . 5_456 ?
C6 O5 Li1 148.8(3) . . ?
N2 N1 C4 112.7(2) . . ?
N2 N1 H1 119(2) . . ?
C4 N1 H1 128(2) . . ?
N1 N2 C2 104.6(2) . . ?
C6 N3 C7 119.6(3) . . ?
C6 N3 C8 122.4(4) . . ?
C7 N3 C8 117.8(3) . . ?
O1 C1 O2 122.5(2) . . ?
O1 C1 C2 118.1(2) . . ?
O2 C1 C2 119.4(2) . . ?
O1 C1 Sr1 57.44(13) . . ?
O2 C1 Sr1 65.48(14) . . ?
C2 C1 Sr1 171.06(19) . . ?
N2 C2 C3 111.6(2) . . ?
N2 C2 C1 118.4(2) . . ?
C3 C2 C1 129.9(2) . . ?
C4 C3 C2 105.1(2) . . ?
C4 C3 H3 127.4 . . ?
C2 C3 H3 127.4 . . ?
N1 C4 C3 106.0(2) . . ?
N1 C4 C5 120.0(2) . . ?
C3 C4 C5 133.5(2) . . ?
O3 C5 O4 125.5(2) . . ?
O3 C5 C4 116.6(2) . . ?
O4 C5 C4 117.7(2) . . ?
O3 C5 Sr1 81.45(15) . 5_456 ?
O4 C5 Sr1 44.58(13) . 5_456 ?
C4 C5 Sr1 158.85(17) . 5_456 ?
O5 C6 N3 126.5(4) . . ?
O5 C6 H6A 116.7 . . ?
N3 C6 H6A 116.7 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O4 0.856(10) 2.007(12) 2.851(3) 169(3) 7_554

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.049

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1036748'
_audit_update_record             
;
2014-11-29 deposited with the CCDC.
2015-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            none
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C36 H26 Ba3 Li6 N14 O26, 2(C3 H7 N O)'
_chemical_formula_sum            'C42 H40 Ba3 Li6 N16 O28'
_chemical_formula_weight         1670.56

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'
Li Li -0.0003 0.0001 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   10.8783(3)
_cell_length_b                   28.3945(7)
_cell_length_c                   9.2141(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2846.09(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13178
_cell_measurement_theta_min      2.8980
_cell_measurement_theta_max      29.4240

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1628
_exptl_absorpt_coefficient_mu    2.157
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29321
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         29.13
_reflns_number_total             7353
_reflns_number_gt                6748
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2010'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0250P)²+1.8000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.039(13)
_refine_ls_number_reflns         7353
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0622
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.14080(2) 0.445194(7) 0.02788(2) 0.00894(5) Uani 1 1 d . . .
Ba2 Ba 0.5000 0.5000 0.82337(3) 0.00853(7) Uani 1 2 d S . .
Li1 Li 0.4100(7) 0.1613(2) 0.8425(9) 0.0224(16) Uani 1 1 d . . .
Li2 Li 0.4182(6) 0.3853(2) 0.9409(8) 0.0170(15) Uani 1 1 d . . .
Li3 Li 0.7223(6) 0.4396(2) 1.0884(7) 0.0130(13) Uani 1 1 d . . .
O1 O 0.0747(3) 0.34533(10) 1.0785(3) 0.0180(6) Uani 1 1 d . . .
O2 O 0.2658(2) 0.35896(9) 1.0025(3) 0.0149(6) Uani 1 1 d . . .
O3 O 0.0823(3) 0.13693(9) 1.0434(4) 0.0213(7) Uani 1 1 d . . .
O4 O 0.2626(3) 0.12653(9) 0.9286(3) 0.0186(7) Uani 1 1 d . . .
O5 O 0.4213(2) 0.44529(10) 0.0614(3) 0.0115(5) Uani 1 1 d . . .
O6 O 0.5821(2) 0.45078(9) 0.2116(3) 0.0110(5) Uani 1 1 d . . .
O7 O 0.1720(2) 0.41855(10) 0.7266(3) 0.0135(6) Uani 1 1 d . . .
O8 O 0.3748(3) 0.42055(9) 0.7681(3) 0.0126(6) Uani 1 1 d . . .
O9 O 0.7267(2) 0.47477(9) 0.9049(3) 0.0120(6) Uani 1 1 d . . .
O10 O 0.9234(3) 0.45523(15) 0.8853(3) 0.0385(10) Uani 1 1 d . . .
O11 O 0.8470(3) 0.47275(9) 0.1924(3) 0.0116(5) Uani 1 1 d . . .
O12 O 1.0088(3) 0.43460(10) 0.2820(3) 0.0159(6) Uani 1 1 d . . .
O13 O 0.4166(3) 0.16893(12) 0.6340(3) 0.0285(8) Uani 1 1 d . . .
O14 O 0.4204(3) 0.30309(13) 0.6921(4) 0.0374(9) Uani 1 1 d . . .
N1 N 0.2997(3) 0.26627(11) 0.9348(4) 0.0168(8) Uani 1 1 d . . .
H1 H 0.3550 0.2855 0.8981 0.020 Uiso 1 1 calc R . .
N2 N 0.3035(3) 0.21928(11) 0.9207(4) 0.0172(8) Uani 1 1 d . . .
N3 N 0.2685(3) 0.42856(11) 0.2918(3) 0.0113(7) Uani 1 1 d . . .
N4 N 0.2217(3) 0.42172(11) 0.4242(3) 0.0113(7) Uani 1 1 d . . .
H4 H 0.1430 0.4172 0.4412 0.014 Uiso 1 1 calc R . .
N5 N 0.7010(3) 0.46605(11) 0.6050(4) 0.0119(7) Uani 1 1 d . . .
N6 N 0.7302(3) 0.46405(10) 0.4634(4) 0.0097(6) Uani 1 1 d . . .
H6 H 0.6766 0.4682 0.3930 0.012 Uiso 1 1 calc R . .
N7 N 0.5171(4) 0.18297(14) 0.4220(4) 0.0330(10) Uani 1 1 d . . .
N8 N 0.5183(4) 0.31956(13) 0.4817(5) 0.0285(9) Uani 1 1 d . . .
C1 C 0.1793(3) 0.33220(14) 1.0344(5) 0.0150(8) Uani 1 1 d . . .
C2 C 0.2011(3) 0.28053(13) 1.0120(4) 0.0153(8) Uani 1 1 d . . .
C3 C 0.1374(4) 0.24067(13) 1.0516(4) 0.0151(8) Uani 1 1 d . . .
H3A H 0.0641 0.2389 1.1075 0.018 Uiso 1 1 calc R . .
C4 C 0.2042(3) 0.20350(13) 0.9917(4) 0.0137(8) Uani 1 1 d . . .
C5 C 0.1807(3) 0.15140(13) 0.9892(4) 0.0150(9) Uani 1 1 d . . .
C6 C 0.4703(3) 0.44411(13) 0.1855(4) 0.0095(7) Uani 1 1 d . . .
C7 C 0.3896(3) 0.43380(12) 0.3115(4) 0.0094(8) Uani 1 1 d . . .
C8 C 0.4190(3) 0.43006(12) 0.4598(4) 0.0110(7) Uani 1 1 d . . .
H8A H 0.4982 0.4322 0.5027 0.013 Uiso 1 1 calc R . .
C9 C 0.3087(3) 0.42258(12) 0.5297(5) 0.0105(7) Uani 1 1 d . . .
C10 C 0.2805(4) 0.41952(12) 0.6868(4) 0.0109(7) Uani 1 1 d . . .
C11 C 0.8208(3) 0.46200(14) 0.8324(5) 0.0150(8) Uani 1 1 d . . .
C12 C 0.8089(3) 0.45850(12) 0.6725(5) 0.0117(8) Uani 1 1 d . . .
C13 C 0.9041(3) 0.45118(14) 0.5749(4) 0.0110(8) Uani 1 1 d . . .
H13A H 0.9879 0.4449 0.5966 0.013 Uiso 1 1 calc R . .
C14 C 0.8515(3) 0.45499(12) 0.4407(4) 0.0091(7) Uani 1 1 d . . .
C15 C 0.9064(3) 0.45372(13) 0.2935(4) 0.0106(8) Uani 1 1 d . . .
C16 C 0.5059(5) 0.18167(17) 0.5655(5) 0.0306(11) Uani 1 1 d . . .
H16 H 0.5751 0.1918 0.6202 0.037 Uiso 1 1 calc R . .
C17 C 0.6293(5) 0.1989(2) 0.3525(6) 0.0457(14) Uani 1 1 d . . .
H17A H 0.6897 0.2076 0.4268 0.069 Uiso 1 1 calc R . .
H17B H 0.6113 0.2264 0.2917 0.069 Uiso 1 1 calc R . .
H17C H 0.6627 0.1736 0.2919 0.069 Uiso 1 1 calc R . .
C18 C 0.4205(6) 0.1677(2) 0.3263(6) 0.0436(14) Uani 1 1 d . . .
H18A H 0.3543 0.1534 0.3833 0.065 Uiso 1 1 calc R . .
H18B H 0.4531 0.1446 0.2575 0.065 Uiso 1 1 calc R . .
H18C H 0.3883 0.1949 0.2728 0.065 Uiso 1 1 calc R . .
C19 C 0.5080(5) 0.31926(16) 0.6248(5) 0.0278(10) Uani 1 1 d . . .
H19B H 0.5734 0.3326 0.6794 0.033 Uiso 1 1 calc R . .
C20 C 0.6254(5) 0.34028(18) 0.4089(6) 0.0384(13) Uani 1 1 d . . .
H20A H 0.5976 0.3627 0.3350 0.058 Uiso 1 1 calc R . .
H20B H 0.6736 0.3153 0.3628 0.058 Uiso 1 1 calc R . .
H20C H 0.6764 0.3567 0.4805 0.058 Uiso 1 1 calc R . .
C21 C 0.4199(5) 0.30299(19) 0.3912(6) 0.0390(13) Uani 1 1 d . . .
H21A H 0.3711 0.2797 0.4446 0.059 Uiso 1 1 calc R . .
H21B H 0.4542 0.2884 0.3038 0.059 Uiso 1 1 calc R . .
H21C H 0.3674 0.3296 0.3635 0.059 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O10 2.720(3) 1_454 ?
Ba1 O12 2.763(3) 1_455 ?
Ba1 O11 2.783(2) 2_665 ?
Ba1 O2 2.811(3) 1_554 ?
Ba1 N3 2.841(3) . ?
Ba1 O7 2.897(3) 1_554 ?
Ba1 O9 2.920(3) 2_664 ?
Ba1 O1 2.962(3) 1_554 ?
Ba1 O5 3.067(2) . ?
Ba1 O10 3.195(4) 2_664 ?
Ba1 C11 3.219(4) 2_664 ?
Ba1 C1 3.236(4) 1_554 ?
Ba2 O9 2.676(3) 2_665 ?
Ba2 O9 2.676(3) . ?
Ba2 O8 2.684(3) . ?
Ba2 O8 2.684(3) 2_665 ?
Ba2 O5 2.821(3) 2_666 ?
Ba2 O5 2.821(3) 1_556 ?
Ba2 N5 3.124(3) . ?
Ba2 N5 3.124(3) 2_665 ?
Ba2 Li2 3.547(7) . ?
Ba2 Li2 3.547(7) 2_665 ?
Ba2 Li3 3.841(6) . ?
Ba2 Li3 3.842(6) 2_665 ?
Li1 O13 1.934(9) . ?
Li1 O1 1.944(8) 3_557 ?
Li1 O4 2.043(8) . ?
Li1 N2 2.140(8) . ?
Li1 Ba1 4.107(7) 3_556 ?
Li2 O3 1.899(7) 3_557 ?
Li2 O2 1.905(7) . ?
Li2 O8 1.939(7) . ?
Li2 O5 2.035(7) 1_556 ?
Li2 Ba1 3.556(7) 1_556 ?
Li3 O11 1.909(7) 1_556 ?
Li3 O6 1.928(7) 1_556 ?
Li3 O4 1.934(7) 3_557 ?
Li3 O9 1.965(7) . ?
Li3 C11 2.668(8) . ?
Li3 C5 2.718(8) 3_557 ?
Li3 C15 2.783(7) 1_556 ?
Li3 Ba1 3.638(7) 2_666 ?
O1 C1 1.264(5) . ?
O1 Li1 1.944(8) 3_457 ?
O1 Ba1 2.962(3) 1_556 ?
O2 C1 1.245(4) . ?
O2 Ba1 2.811(3) 1_556 ?
O3 C5 1.251(5) . ?
O3 Li2 1.899(7) 3_457 ?
O4 C5 1.266(5) . ?
O4 Li3 1.933(7) 3_457 ?
O5 C6 1.262(4) . ?
O5 Li2 2.035(7) 1_554 ?
O5 Ba2 2.821(2) 1_554 ?
O6 C6 1.253(4) . ?
O6 Li3 1.928(7) 1_554 ?
O7 C10 1.236(5) . ?
O7 Ba1 2.897(3) 1_556 ?
O8 C10 1.271(5) . ?
O9 C11 1.275(5) . ?
O9 Ba1 2.920(3) 2_666 ?
O10 C11 1.234(5) . ?
O10 Ba1 2.720(3) 1_656 ?
O10 Ba1 3.195(4) 2_666 ?
O11 C15 1.256(4) . ?
O11 Li3 1.909(7) 1_554 ?
O11 Ba1 2.783(2) 2_665 ?
O12 C15 1.244(5) . ?
O12 Ba1 2.763(3) 1_655 ?
O13 C16 1.214(6) . ?
O14 C19 1.226(6) . ?
N1 N2 1.341(4) . ?
N1 C2 1.349(5) . ?
N1 H1 0.8800 . ?
N2 C4 1.339(5) . ?
N3 N4 1.336(4) . ?
N3 C7 1.338(5) . ?
N4 C9 1.357(5) . ?
N4 H4 0.8800 . ?
N5 N6 1.344(4) . ?
N5 C12 1.345(5) . ?
N6 C14 1.361(5) . ?
N6 H6 0.8800 . ?
N7 C16 1.329(6) . ?
N7 C18 1.438(7) . ?
N7 C17 1.451(7) . ?
N8 C19 1.323(6) . ?
N8 C21 1.435(7) . ?
N8 C20 1.467(6) . ?
C1 C2 1.500(5) . ?
C1 Ba1 3.236(4) 1_556 ?
C2 C3 1.376(5) . ?
C3 C4 1.395(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.501(5) . ?
C5 Li3 2.718(8) 3_457 ?
C6 C7 1.485(5) . ?
C7 C8 1.408(5) . ?
C8 C9 1.378(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.482(6) . ?
C11 C12 1.483(6) . ?
C11 Ba1 3.219(4) 2_666 ?
C12 C13 1.387(5) . ?
C13 C14 1.367(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.482(5) . ?
C15 Li3 2.783(7) 1_554 ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19B 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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
O10 Ba1 O12 88.21(9) 1_454 1_455 ?
O10 Ba1 O11 102.53(10) 1_454 2_665 ?
O12 Ba1 O11 69.78(8) 1_455 2_665 ?
O10 Ba1 O2 118.15(10) 1_454 1_554 ?
O12 Ba1 O2 103.13(8) 1_455 1_554 ?
O11 Ba1 O2 138.72(8) 2_665 1_554 ?
O10 Ba1 N3 148.88(9) 1_454 . ?
O12 Ba1 N3 60.69(8) 1_455 . ?
O11 Ba1 N3 69.47(8) 2_665 . ?
O2 Ba1 N3 71.92(9) 1_554 . ?
O10 Ba1 O7 70.52(8) 1_454 1_554 ?
O12 Ba1 O7 147.61(8) 1_455 1_554 ?
O11 Ba1 O7 137.30(8) 2_665 1_554 ?
O2 Ba1 O7 68.66(8) 1_554 1_554 ?
N3 Ba1 O7 136.03(8) . 1_554 ?
O10 Ba1 O9 99.22(10) 1_454 2_664 ?
O12 Ba1 O9 132.07(8) 1_455 2_664 ?
O11 Ba1 O9 62.36(8) 2_665 2_664 ?
O2 Ba1 O9 114.02(8) 1_554 2_664 ?
N3 Ba1 O9 102.72(8) . 2_664 ?
O7 Ba1 O9 76.91(8) 1_554 2_664 ?
O10 Ba1 O1 88.02(11) 1_454 1_554 ?
O12 Ba1 O1 68.67(8) 1_455 1_554 ?
O11 Ba1 O1 136.66(8) 2_665 1_554 ?
O2 Ba1 O1 45.29(7) 1_554 1_554 ?
N3 Ba1 O1 79.90(9) . 1_554 ?
O7 Ba1 O1 85.95(8) 1_554 1_554 ?
O9 Ba1 O1 157.81(7) 2_664 1_554 ?
O10 Ba1 O5 156.00(8) 1_454 . ?
O12 Ba1 O5 115.58(7) 1_455 . ?
O11 Ba1 O5 84.07(8) 2_665 . ?
O2 Ba1 O5 61.82(7) 1_554 . ?
N3 Ba1 O5 55.06(8) . . ?
O7 Ba1 O5 88.86(7) 1_554 . ?
O9 Ba1 O5 63.09(7) 2_664 . ?
O1 Ba1 O5 103.08(7) 1_554 . ?
O10 Ba1 O10 61.23(14) 1_454 2_664 ?
O12 Ba1 O10 109.33(8) 1_455 2_664 ?
O11 Ba1 O10 59.57(8) 2_665 2_664 ?
O2 Ba1 O10 147.41(8) 1_554 2_664 ?
N3 Ba1 O10 127.31(9) . 2_664 ?
O7 Ba1 O10 82.11(8) 1_554 2_664 ?
O9 Ba1 O10 42.23(8) 2_664 2_664 ?
O1 Ba1 O10 149.19(9) 1_554 2_664 ?
O5 Ba1 O10 104.96(8) . 2_664 ?
O10 Ba1 C11 75.93(11) 1_454 2_664 ?
O12 Ba1 C11 129.11(9) 1_455 2_664 ?
O11 Ba1 C11 67.25(9) 2_665 2_664 ?
O2 Ba1 C11 127.14(9) 1_554 2_664 ?
N3 Ba1 C11 123.48(10) . 2_664 ?
O7 Ba1 C11 70.27(9) 1_554 2_664 ?
O9 Ba1 C11 23.31(9) 2_664 2_664 ?
O1 Ba1 C11 154.58(10) 1_554 2_664 ?
O5 Ba1 C11 85.78(8) . 2_664 ?
O10 Ba1 C11 22.17(8) 2_664 2_664 ?
O10 Ba1 C1 103.02(11) 1_454 1_554 ?
O12 Ba1 C1 86.77(9) 1_455 1_554 ?
O11 Ba1 C1 144.46(9) 2_665 1_554 ?
O2 Ba1 C1 22.37(8) 1_554 1_554 ?
N3 Ba1 C1 75.88(10) . 1_554 ?
O7 Ba1 C1 75.15(9) 1_554 1_554 ?
O9 Ba1 C1 135.65(9) 2_664 1_554 ?
O1 Ba1 C1 22.99(8) 1_554 1_554 ?
O5 Ba1 C1 82.55(8) . 1_554 ?
O10 Ba1 C1 155.96(10) 2_664 1_554 ?
C11 Ba1 C1 143.62(11) 2_664 1_554 ?
O9 Ba2 O9 147.38(12) 2_665 . ?
O9 Ba2 O8 79.08(8) 2_665 . ?
O9 Ba2 O8 107.22(8) . . ?
O9 Ba2 O8 107.22(8) 2_665 2_665 ?
O9 Ba2 O8 79.08(8) . 2_665 ?
O8 Ba2 O8 158.13(11) . 2_665 ?
O9 Ba2 O5 85.07(8) 2_665 2_666 ?
O9 Ba2 O5 69.47(8) . 2_666 ?
O8 Ba2 O5 139.86(8) . 2_666 ?
O8 Ba2 O5 62.00(7) 2_665 2_666 ?
O9 Ba2 O5 69.47(8) 2_665 1_556 ?
O9 Ba2 O5 85.06(8) . 1_556 ?
O8 Ba2 O5 62.00(8) . 1_556 ?
O8 Ba2 O5 139.86(8) 2_665 1_556 ?
O5 Ba2 O5 77.93(10) 2_666 1_556 ?
O9 Ba2 N5 155.32(8) 2_665 . ?
O9 Ba2 N5 56.84(8) . . ?
O8 Ba2 N5 88.49(9) . . ?
O8 Ba2 N5 77.41(8) 2_665 . ?
O5 Ba2 N5 117.27(8) 2_666 . ?
O5 Ba2 N5 122.90(8) 1_556 . ?
O9 Ba2 N5 56.84(8) 2_665 2_665 ?
O9 Ba2 N5 155.32(8) . 2_665 ?
O8 Ba2 N5 77.41(8) . 2_665 ?
O8 Ba2 N5 88.49(9) 2_665 2_665 ?
O5 Ba2 N5 122.90(8) 2_666 2_665 ?
O5 Ba2 N5 117.27(8) 1_556 2_665 ?
N5 Ba2 N5 99.82(12) . 2_665 ?
O9 Ba2 Li2 85.92(12) 2_665 . ?
O9 Ba2 Li2 84.24(12) . . ?
O8 Ba2 Li2 32.69(13) . . ?
O8 Ba2 Li2 163.21(13) 2_665 . ?
O5 Ba2 Li2 110.17(13) 2_666 . ?
O5 Ba2 Li2 34.97(12) 1_556 . ?
N5 Ba2 Li2 95.09(13) . . ?
N5 Ba2 Li2 107.72(13) 2_665 . ?
O9 Ba2 Li2 84.25(12) 2_665 2_665 ?
O9 Ba2 Li2 85.92(12) . 2_665 ?
O8 Ba2 Li2 163.21(13) . 2_665 ?
O8 Ba2 Li2 32.69(13) 2_665 2_665 ?
O5 Ba2 Li2 34.97(12) 2_666 2_665 ?
O5 Ba2 Li2 110.17(13) 1_556 2_665 ?
N5 Ba2 Li2 107.72(13) . 2_665 ?
N5 Ba2 Li2 95.09(13) 2_665 2_665 ?
Li2 Ba2 Li2 144.5(2) . 2_665 ?
O9 Ba2 Li3 121.42(11) 2_665 . ?
O9 Ba2 Li3 28.56(11) . . ?
O8 Ba2 Li3 93.70(11) . . ?
O8 Ba2 Li3 100.17(11) 2_665 . ?
O5 Ba2 Li3 63.94(11) 2_666 . ?
O5 Ba2 Li3 56.69(11) 1_556 . ?
N5 Ba2 Li3 80.26(11) . . ?
N5 Ba2 Li3 171.09(11) 2_665 . ?
Li2 Ba2 Li3 63.49(15) . . ?
Li2 Ba2 Li3 93.34(15) 2_665 . ?
O9 Ba2 Li3 28.56(11) 2_665 2_665 ?
O9 Ba2 Li3 121.42(11) . 2_665 ?
O8 Ba2 Li3 100.17(11) . 2_665 ?
O8 Ba2 Li3 93.70(11) 2_665 2_665 ?
O5 Ba2 Li3 56.69(11) 2_666 2_665 ?
O5 Ba2 Li3 63.94(11) 1_556 2_665 ?
N5 Ba2 Li3 171.09(11) . 2_665 ?
N5 Ba2 Li3 80.26(11) 2_665 2_665 ?
Li2 Ba2 Li3 93.34(15) . 2_665 ?
Li2 Ba2 Li3 63.49(15) 2_665 2_665 ?
Li3 Ba2 Li3 101.06(19) . 2_665 ?
O13 Li1 O1 110.4(4) . 3_557 ?
O13 Li1 O4 118.0(4) . . ?
O1 Li1 O4 122.1(4) 3_557 . ?
O13 Li1 N2 105.6(4) . . ?
O1 Li1 N2 116.6(4) 3_557 . ?
O4 Li1 N2 79.4(3) . . ?
O13 Li1 Ba1 110.4(3) . 3_556 ?
O1 Li1 Ba1 41.97(18) 3_557 3_556 ?
O4 Li1 Ba1 90.7(2) . 3_556 ?
N2 Li1 Ba1 143.1(3) . 3_556 ?
O3 Li2 O2 131.7(4) 3_557 . ?
O3 Li2 O8 117.6(4) 3_557 . ?
O2 Li2 O8 103.6(3) . . ?
O3 Li2 O5 102.7(3) 3_557 1_556 ?
O2 Li2 O5 100.4(3) . 1_556 ?
O8 Li2 O5 91.1(3) . 1_556 ?
O3 Li2 Ba2 95.3(2) 3_557 . ?
O2 Li2 Ba2 132.0(3) . . ?
O8 Li2 Ba2 48.38(17) . . ?
O5 Li2 Ba2 52.62(17) 1_556 . ?
O3 Li2 Ba1 160.0(3) 3_557 1_556 ?
O2 Li2 Ba1 51.82(18) . 1_556 ?
O8 Li2 Ba1 74.4(2) . 1_556 ?
O5 Li2 Ba1 59.35(18) 1_556 1_556 ?
Ba2 Li2 Ba1 80.92(14) . 1_556 ?
O11 Li3 O6 100.6(3) 1_556 1_556 ?
O11 Li3 O4 111.0(3) 1_556 3_557 ?
O6 Li3 O4 112.8(3) 1_556 3_557 ?
O11 Li3 O9 99.4(3) 1_556 . ?
O6 Li3 O9 116.2(3) 1_556 . ?
O4 Li3 O9 114.8(3) 3_557 . ?
O11 Li3 C11 92.3(3) 1_556 . ?
O6 Li3 C11 143.0(3) 1_556 . ?
O4 Li3 C11 94.0(3) 3_557 . ?
O9 Li3 C11 26.85(14) . . ?
O11 Li3 C5 136.0(3) 1_556 3_557 ?
O6 Li3 C5 100.4(3) 1_556 3_557 ?
O4 Li3 C5 25.04(15) 3_557 3_557 ?
O9 Li3 C5 105.1(3) . 3_557 ?
C11 Li3 C5 93.5(2) . 3_557 ?
O11 Li3 C15 22.59(13) 1_556 1_556 ?
O6 Li3 C15 98.4(3) 1_556 1_556 ?
O4 Li3 C15 91.8(3) 3_557 1_556 ?
O9 Li3 C15 119.6(3) . 1_556 ?
C11 Li3 C15 106.1(2) . 1_556 ?
C5 Li3 C15 115.8(2) 3_557 1_556 ?
O11 Li3 Ba1 48.87(17) 1_556 2_666 ?
O6 Li3 Ba1 105.4(3) 1_556 2_666 ?
O4 Li3 Ba1 140.2(3) 3_557 2_666 ?
O9 Li3 Ba1 53.16(17) . 2_666 ?
C11 Li3 Ba1 59.03(15) . 2_666 ?
C5 Li3 Ba1 152.0(2) 3_557 2_666 ?
C15 Li3 Ba1 71.32(16) 1_556 2_666 ?
O11 Li3 Ba2 123.1(3) 1_556 . ?
O6 Li3 Ba2 78.6(2) 1_556 . ?
O4 Li3 Ba2 121.7(3) 3_557 . ?
O9 Li3 Ba2 40.63(15) . . ?
C11 Li3 Ba2 65.42(15) . . ?
C5 Li3 Ba2 98.77(19) 3_557 . ?
C15 Li3 Ba2 145.1(2) 1_556 . ?
Ba1 Li3 Ba2 76.02(12) 2_666 . ?
C1 O1 Li1 157.2(4) . 3_457 ?
C1 O1 Ba1 90.8(2) . 1_556 ?
Li1 O1 Ba1 112.0(2) 3_457 1_556 ?
C1 O2 Li2 165.4(3) . . ?
C1 O2 Ba1 98.4(2) . 1_556 ?
Li2 O2 Ba1 96.0(2) . 1_556 ?
C5 O3 Li2 160.8(4) . 3_457 ?
C5 O4 Li3 114.7(3) . 3_457 ?
C5 O4 Li1 117.0(3) . . ?
Li3 O4 Li1 127.9(3) 3_457 . ?
C6 O5 Li2 118.6(3) . 1_554 ?
C6 O5 Ba2 126.2(2) . 1_554 ?
Li2 O5 Ba2 92.4(2) 1_554 1_554 ?
C6 O5 Ba1 120.8(2) . . ?
Li2 O5 Ba1 85.9(2) 1_554 . ?
Ba2 O5 Ba1 102.95(8) 1_554 . ?
C6 O6 Li3 129.0(3) . 1_554 ?
C10 O7 Ba1 113.0(2) . 1_556 ?
C10 O8 Li2 132.0(3) . . ?
C10 O8 Ba2 122.7(2) . . ?
Li2 O8 Ba2 98.9(2) . . ?
C11 O9 Li3 109.0(3) . . ?
C11 O9 Ba2 132.0(2) . . ?
Li3 O9 Ba2 110.8(2) . . ?
C11 O9 Ba1 91.6(2) . 2_666 ?
Li3 O9 Ba1 94.3(2) . 2_666 ?
Ba2 O9 Ba1 110.82(9) . 2_666 ?
C11 O10 Ba1 173.9(3) . 1_656 ?
C11 O10 Ba1 80.0(3) . 2_666 ?
Ba1 O10 Ba1 94.84(10) 1_656 2_666 ?
C15 O11 Li3 121.7(3) . 1_554 ?
C15 O11 Ba1 137.7(2) . 2_665 ?
Li3 O11 Ba1 100.0(2) 1_554 2_665 ?
C15 O12 Ba1 119.4(2) . 1_655 ?
C16 O13 Li1 125.5(4) . . ?
N2 N1 C2 112.0(3) . . ?
N2 N1 H1 124.0 . . ?
C2 N1 H1 124.0 . . ?
C4 N2 N1 105.1(3) . . ?
C4 N2 Li1 110.1(3) . . ?
N1 N2 Li1 144.6(3) . . ?
N4 N3 C7 105.5(3) . . ?
N4 N3 Ba1 128.3(2) . . ?
C7 N3 Ba1 125.4(3) . . ?
N3 N4 C9 112.7(3) . . ?
N3 N4 H4 123.7 . . ?
C9 N4 H4 123.7 . . ?
N6 N5 C12 103.6(3) . . ?
N6 N5 Ba2 143.4(2) . . ?
C12 N5 Ba2 111.3(2) . . ?
N5 N6 C14 112.7(3) . . ?
N5 N6 H6 123.6 . . ?
C14 N6 H6 123.6 . . ?
C16 N7 C18 122.3(5) . . ?
C16 N7 C17 121.7(5) . . ?
C18 N7 C17 116.0(4) . . ?
C19 N8 C21 120.9(5) . . ?
C19 N8 C20 121.6(5) . . ?
C21 N8 C20 117.2(4) . . ?
O2 C1 O1 125.2(4) . . ?
O2 C1 C2 116.4(3) . . ?
O1 C1 C2 118.3(3) . . ?
O2 C1 Ba1 59.21(19) . 1_556 ?
O1 C1 Ba1 66.2(2) . 1_556 ?
C2 C1 Ba1 170.9(3) . 1_556 ?
N1 C2 C3 107.0(3) . . ?
N1 C2 C1 119.4(3) . . ?
C3 C2 C1 133.5(4) . . ?
C2 C3 C4 104.8(3) . . ?
C2 C3 H3A 127.6 . . ?
C4 C3 H3A 127.6 . . ?
N2 C4 C3 111.1(3) . . ?
N2 C4 C5 117.4(3) . . ?
C3 C4 C5 131.5(4) . . ?
O3 C5 O4 126.5(4) . . ?
O3 C5 C4 117.6(3) . . ?
O4 C5 C4 115.9(3) . . ?
O3 C5 Li3 86.3(3) . 3_457 ?
O4 C5 Li3 40.3(2) . 3_457 ?
C4 C5 Li3 155.8(3) . 3_457 ?
O6 C6 O5 125.4(3) . . ?
O6 C6 C7 116.9(3) . . ?
O5 C6 C7 117.6(3) . . ?
N3 C7 C8 110.3(3) . . ?
N3 C7 C6 119.9(3) . . ?
C8 C7 C6 129.7(3) . . ?
C9 C8 C7 105.5(3) . . ?
C9 C8 H8A 127.3 . . ?
C7 C8 H8A 127.3 . . ?
N4 C9 C8 106.0(3) . . ?
N4 C9 C10 123.6(3) . . ?
C8 C9 C10 130.2(3) . . ?
O7 C10 O8 126.6(4) . . ?
O7 C10 C9 119.3(3) . . ?
O8 C10 C9 114.0(3) . . ?
O10 C11 O9 124.3(4) . . ?
O10 C11 C12 117.5(3) . . ?
O9 C11 C12 118.1(3) . . ?
O10 C11 Li3 88.6(3) . . ?
O9 C11 Li3 44.1(2) . . ?
C12 C11 Li3 145.9(3) . . ?
O10 C11 Ba1 77.8(3) . 2_666 ?
O9 C11 Ba1 65.0(2) . 2_666 ?
C12 C11 Ba1 128.5(2) . 2_666 ?
Li3 C11 Ba1 75.69(17) . 2_666 ?
N5 C12 C13 112.1(4) . . ?
N5 C12 C11 121.6(3) . . ?
C13 C12 C11 126.1(3) . . ?
C14 C13 C12 105.2(3) . . ?
C14 C13 H13A 127.4 . . ?
C12 C13 H13A 127.4 . . ?
N6 C14 C13 106.4(3) . . ?
N6 C14 C15 122.4(3) . . ?
C13 C14 C15 131.1(3) . . ?
O12 C15 O11 125.8(3) . . ?
O12 C15 C14 116.7(3) . . ?
O11 C15 C14 117.5(3) . . ?
O12 C15 Li3 121.5(3) . 1_554 ?
O11 C15 Li3 35.7(2) . 1_554 ?
C14 C15 Li3 109.6(3) . 1_554 ?
O13 C16 N7 126.8(5) . . ?
O13 C16 H16 116.6 . . ?
N7 C16 H16 116.6 . . ?
N7 C17 H17A 109.5 . . ?
N7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N7 C18 H18A 109.5 . . ?
N7 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N7 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O14 C19 N8 124.9(5) . . ?
O14 C19 H19B 117.6 . . ?
N8 C19 H19B 117.6 . . ?
N8 C20 H20A 109.5 . . ?
N8 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N8 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N8 C21 H21A 109.5 . . ?
N8 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N8 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O14 0.88 2.09 2.797(5) 137.0 .
N6 H6 O6 0.88 2.02 2.850(4) 156.0 .
N4 H4 O12 0.88 2.13 2.686(4) 120.7 1_455

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        29.13
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.130

