#------------------------------------------------------------------------------
#$Date: 2021-03-15 11:02:54 +0200 (Mon, 15 Mar 2021) $
#$Revision: 263042 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/10/1561020.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_1561020
loop_
_publ_author_name
'Xiong, Gang'
'Wang, Bin-bin'
'He, Yongke'
'you, Lixin'
'Ren, Baoyi'
'Sun, Yaguang'
_publ_section_title
;
 Syntheses, structures, and luminescence of a series of novel trimetallic
 coordination polymers constructed by Cu-I clusters and alkaline-carboxyl-
 alkaline-earth building units
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              393
_journal_page_last               401
_journal_paper_doi               10.1016/j.jssc.2018.06.026
_journal_volume                  265
_journal_year                    2018
_chemical_formula_moiety
'0.25(C132 H120 Ba4 Cu8 I8 Li8 N28 O44), C3 H7 N O'
_chemical_formula_sum            'C36 H37 Ba Cu2 I2 Li2 N8 O12'
_chemical_formula_weight         1305.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 103.741(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.652(12)
_cell_length_b                   18.311(12)
_cell_length_c                   18.392(13)
_cell_measurement_reflns_used    6315
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     5447(7)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 49.8763
	          2theta: 30.1079
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 120.0000
	             XTD: 49.8763
	          2theta: 30.1079
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 240.0000
	             XTD: 49.8763
	          2theta: 30.1079
;
_diffrn_measurement_device
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.054601
_diffrn_orient_matrix_UB_12      0.028933
_diffrn_orient_matrix_UB_13      0.001891
_diffrn_orient_matrix_UB_21      0.004450
_diffrn_orient_matrix_UB_22      -0.004855
_diffrn_orient_matrix_UB_23      -0.054214
_diffrn_orient_matrix_UB_31      -0.013371
_diffrn_orient_matrix_UB_32      0.054027
_diffrn_orient_matrix_UB_33      -0.005936
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1004
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20784
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         3.064
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.677
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2524
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.394
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4782
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0626P)²+65.6151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1618
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3975
_reflns_number_total             4782
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            5.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        5448(7)
_cod_database_code               1561020
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O6-C13
 1.28 with sigma of 0.01
 C19-C18
 2.6 with sigma of 0.01
 C19-C20
 2.8 with sigma of 0.01
 C14-N4
 1.57 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C19 \\sim N5 \\sim C20 \\sim C18 \\sim O7: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C14 \\sim N4 \\sim C13 \\sim O6: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(N5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: N5(0.5) N4(0.5) O7(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5)
 C13(0.5) C18(0.5) H18(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C11(H11), C2(H2), C1(H1), C7(H7), C15(H15), C4(H4), C5(H5),
 C18(H18)
5.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C19(H19A,H19B,
 H19C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.500000 0.47219(3) 0.250000 0.03293(19) Uani 1 2 d S T P . .
I1 I 0.41800(3) 1.02600(3) 0.38632(3) 0.0478(2) Uani 1 1 d . . . . .
Cu1 Cu 0.53732(6) 0.94860(5) 0.46985(5) 0.0409(3) Uani 1 1 d . . . . .
N5 N 0.2763(14) 0.7080(13) 0.2073(14) 0.100(4) Uani 0.5 1 d . U . . .
O1 O 0.5051(4) 0.5636(3) 0.4599(3) 0.0430(13) Uani 1 1 d . . . . .
O4 O 0.3358(4) 0.4648(5) 0.2584(3) 0.070(2) Uani 1 1 d . . . . .
O2 O 0.5030(5) 0.5888(3) 0.3416(3) 0.066(2) Uani 1 1 d . . . . .
C8 C 0.6984(5) 0.9663(5) 0.3190(5) 0.052(2) Uani 1 1 d . . . . .
H8 H 0.690005 0.975034 0.267967 0.063 Uiso 1 1 calc R . . . .
N3 N 0.2784(5) 0.3808(4) 0.0375(5) 0.0575(19) Uani 1 1 d . . . . .
O3 O 0.4173(3) 0.4297(3) 0.3656(3) 0.0455(13) Uani 1 1 d . . . . .
C17 C 0.3101(9) 0.3663(9) -0.0296(8) 0.105(5) Uani 1 1 d . . . . .
H17A H 0.353081 0.400660 -0.031674 0.157 Uiso 1 1 calc GR . . . .
H17B H 0.265942 0.371346 -0.073658 0.157 Uiso 1 1 calc GR . . . .
H17C H 0.331863 0.317619 -0.027189 0.157 Uiso 1 1 calc GR . . . .
C10 C 0.7848(5) 0.9384(5) 0.4367(4) 0.0442(19) Uani 1 1 d . . . . .
H10 H 0.836367 0.927774 0.467574 0.053 Uiso 1 1 calc R . . . .
C9 C 0.7760(4) 0.9508(4) 0.3605(4) 0.0367(16) Uani 1 1 d . . . . .
C6 C 0.5030(5) 0.6067(4) 0.4065(4) 0.0398(17) Uani 1 1 d . . . . .
O6 O 0.500000 0.3252(8) 0.250000 0.124(4) Uani 1 2 d DS TU P . .
O5 O 0.3983(4) 0.4323(4) 0.0989(4) 0.0643(18) Uani 1 1 d . . . . .
N2 N 0.6408(4) 0.9574(4) 0.4250(4) 0.0425(15) Uani 1 1 d . . . . .
C11 C 0.7153(5) 0.9422(5) 0.4657(4) 0.050(2) Uani 1 1 d . . . . .
H11 H 0.721628 0.933581 0.516578 0.061 Uiso 1 1 calc R . . . .
N1 N 0.5122(4) 0.8374(3) 0.4528(4) 0.0434(15) Uani 1 1 d . . . . .
C2 C 0.5289(6) 0.7143(4) 0.4963(4) 0.047(2) Uani 1 1 d . . . . .
H2 H 0.541820 0.682337 0.536651 0.057 Uiso 1 1 calc R . . . .
C3 C 0.5064(5) 0.6879(4) 0.4232(4) 0.0339(15) Uani 1 1 d . . . . .
C12 C 0.3485(4) 0.4485(5) 0.3256(4) 0.0415(18) Uani 1 1 d . . . . .
C1 C 0.5316(6) 0.7883(5) 0.5074(4) 0.051(2) Uani 1 1 d . . . . .
H1 H 0.548001 0.805290 0.556325 0.061 Uiso 1 1 calc R . . . .
C7 C 0.6324(5) 0.9691(5) 0.3522(5) 0.053(2) Uani 1 1 d . . . . .
H7 H 0.580104 0.979470 0.322656 0.063 Uiso 1 1 calc R . . . .
C15 C 0.3257(6) 0.4136(6) 0.0931(5) 0.063(2) Uani 1 1 d . . . . .
H15 H 0.302924 0.424573 0.133365 0.075 Uiso 1 1 calc R . . . .
C4 C 0.4856(7) 0.7382(4) 0.3666(4) 0.054(2) Uani 1 1 d . . . . .
H4 H 0.469302 0.722729 0.317130 0.065 Uiso 1 1 calc R . . . .
C5 C 0.4889(6) 0.8116(5) 0.3832(5) 0.058(2) Uani 1 1 d . . . . .
H5 H 0.474157 0.844701 0.343977 0.070 Uiso 1 1 calc R . . . .
C16 C 0.1944(7) 0.3587(8) 0.0326(9) 0.099(4) Uani 1 1 d . . . . .
H16A H 0.160235 0.374037 -0.014636 0.149 Uiso 1 1 calc GR . . . .
H16B H 0.174959 0.380918 0.072498 0.149 Uiso 1 1 calc GR . . . .
H16C H 0.191953 0.306566 0.036625 0.149 Uiso 1 1 calc GR . . . .
Li1 Li 0.5095(8) 0.4583(7) 0.4423(6) 0.040(3) Uani 1 1 d . . . . .
N4 N 0.514(2) 0.2078(12) 0.261(2) 0.121(4) Uani 0.5 1 d D U . . .
O7 O 0.2586(12) 0.7415(12) 0.3216(12) 0.114(4) Uani 0.5 1 d . U . . .
C14 C 0.4386(13) 0.1702(10) 0.2055(11) 0.140(4) Uani 1 1 d D U . . .
C20 C 0.2936(18) 0.6416(16) 0.2350(16) 0.114(5) Uani 0.5 1 d D U . . .
H20A H 0.297677 0.642436 0.287980 0.171 Uiso 0.5 1 calc GR . . . .
H20B H 0.345192 0.625630 0.225818 0.171 Uiso 0.5 1 calc GR . . . .
H20C H 0.250469 0.608556 0.211469 0.171 Uiso 0.5 1 calc GR . . . .
C13 C 0.546(2) 0.2736(15) 0.2837(19) 0.127(5) Uani 0.5 1 d D U . . .
C18 C 0.2557(18) 0.762(2) 0.2513(14) 0.113(5) Uani 0.5 1 d D U . . .
H18 H 0.240952 0.808613 0.233651 0.135 Uiso 0.5 1 calc R . . . .
C19 C 0.2671(19) 0.7389(16) 0.1152(13) 0.118(5) Uani 0.5 1 d D U . . .
H19A H 0.317769 0.762039 0.111509 0.176 Uiso 0.5 1 calc GR . . . .
H19B H 0.222591 0.773448 0.102412 0.176 Uiso 0.5 1 calc GR . . . .
H19C H 0.256023 0.698265 0.081350 0.176 Uiso 0.5 1 calc GR . . . .
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'
Cu Cu 0.3201 1.2651 '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'
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'
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
O4 Ba1 O4 174.4(3) . 2_655
O4 Ba1 O3 132.28(18) 2_655 .
O4 Ba1 O3 45.67(16) 2_655 2_655
O4 Ba1 O3 45.67(16) . .
O4 Ba1 O3 132.28(18) . 2_655
O4 Ba1 O5 106.55(17) . 2_655
O4 Ba1 O5 106.55(17) 2_655 .
O4 Ba1 O5 72.02(18) . .
O4 Ba1 O5 72.02(18) 2_655 2_655
O4 Ba1 C12 22.69(18) 2_655 2_655
O4 Ba1 C12 155.4(2) 2_655 .
O4 Ba1 C12 155.4(2) . 2_655
O4 Ba1 C12 22.69(18) . .
O4 Ba1 Li1 104.1(3) 2_655 .
O4 Ba1 Li1 75.5(3) . .
O2 Ba1 O4 101.5(2) 2_655 .
O2 Ba1 O4 82.9(2) 2_655 2_655
O2 Ba1 O4 101.5(2) . 2_655
O2 Ba1 O4 82.9(2) . .
O2 Ba1 O2 76.2(2) . 2_655
O2 Ba1 O3 136.42(19) . 2_655
O2 Ba1 O3 72.40(18) 2_655 2_655
O2 Ba1 O3 136.42(19) 2_655 .
O2 Ba1 O3 72.40(18) . .
O2 Ba1 O5 72.0(2) . 2_655
O2 Ba1 O5 72.0(2) 2_655 .
O2 Ba1 O5 134.0(2) . .
O2 Ba1 O5 134.0(2) 2_655 2_655
O2 Ba1 C12 118.6(2) 2_655 .
O2 Ba1 C12 74.7(2) . .
O2 Ba1 C12 118.6(2) . 2_655
O2 Ba1 C12 74.7(2) 2_655 2_655
O2 Ba1 Li1 132.2(2) 2_655 .
O2 Ba1 Li1 56.0(2) . .
O3 Ba1 O3 148.9(2) . 2_655
O3 Ba1 O5 110.73(17) . .
O3 Ba1 O5 60.97(17) . 2_655
O3 Ba1 O5 60.97(17) 2_655 .
O3 Ba1 O5 110.72(17) 2_655 2_655
O3 Ba1 C12 147.82(19) 2_655 .
O3 Ba1 C12 23.16(17) . .
O3 Ba1 C12 147.82(19) . 2_655
O3 Ba1 C12 23.16(17) 2_655 2_655
O3 Ba1 Li1 143.4(2) 2_655 .
O3 Ba1 Li1 32.6(3) . .
O6 Ba1 O4 87.21(17) . .
O6 Ba1 O4 87.21(17) . 2_655
O6 Ba1 O2 141.90(12) . 2_655
O6 Ba1 O2 141.90(12) . .
O6 Ba1 O3 74.45(12) . .
O6 Ba1 O3 74.44(12) . 2_655
O6 Ba1 O5 75.82(15) . .
O6 Ba1 O5 75.81(15) . 2_655
O6 Ba1 C12 82.18(16) . 2_655
O6 Ba1 C12 82.18(16) . .
O6 Ba1 Li1 85.9(2) . .
O5 Ba1 O5 151.6(3) 2_655 .
O5 Ba1 C12 92.29(18) 2_655 2_655
O5 Ba1 C12 83.88(19) . 2_655
O5 Ba1 C12 92.29(18) . .
O5 Ba1 C12 83.88(19) 2_655 .
O5 Ba1 Li1 143.2(3) . .
O5 Ba1 Li1 33.3(2) 2_655 .
C12 Ba1 C12 164.4(3) . 2_655
C12 Ba1 Li1 125.4(3) 2_655 .
C12 Ba1 Li1 53.2(3) . .
Cu1 I1 Cu1 60.59(4) 5_676 .
I1 Cu1 I1 119.41(4) 5_676 .
I1 Cu1 Cu1 59.58(6) . 5_676
I1 Cu1 Cu1 59.83(4) 5_676 5_676
N2 Cu1 I1 108.84(19) . 5_676
N2 Cu1 I1 108.02(19) . .
N2 Cu1 Cu1 128.8(2) . 5_676
N2 Cu1 N1 99.8(3) . .
N1 Cu1 I1 108.91(19) . 5_676
N1 Cu1 I1 110.04(19) . .
N1 Cu1 Cu1 131.4(2) . 5_676
C20 N5 C18 120(3) . .
C20 N5 C19 129(2) . .
C18 N5 C19 111.2(19) . .
C6 O1 Li1 119.0(6) . .
C6 O1 Li1 151.9(6) . 5_666
Li1 O1 Li1 88.1(5) 5_666 .
C12 O4 Ba1 97.4(5) . .
C6 O2 Ba1 143.5(5) . .
C9 C8 H8 119.7 . .
C9 C8 C7 120.6(8) . .
C7 C8 H8 119.7 . .
C15 N3 C17 118.5(9) . .
C15 N3 C16 125.8(10) . .
C16 N3 C17 115.7(10) . .
C12 O3 Ba1 91.3(4) . .
C12 O3 Li1 145.7(7) . .
Li1 O3 Ba1 91.7(4) . .
N3 C17 H17A 109.5 . .
N3 C17 H17B 109.5 . .
N3 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C9 C10 H10 120.6 . .
C11 C10 H10 120.6 . .
C11 C10 C9 118.7(7) . .
C8 C9 C10 117.1(7) . .
C8 C9 C12 121.3(7) . 3
C10 C9 C12 121.6(7) . 3
O1 C6 C3 117.7(6) . .
O2 C6 O1 125.5(7) . .
O2 C6 C3 116.6(6) . .
C13 O6 Ba1 137.8(17) . .
C13 O6 Ba1 137.8(17) 2_655 .
C13 O6 C13 84(3) . 2_655
C15 O5 Ba1 118.4(6) . .
C15 O5 Li1 152.7(8) . 2_655
Li1 O5 Ba1 88.7(4) 2_655 .
C11 N2 Cu1 121.0(5) . .
C11 N2 C7 117.7(7) . .
C7 N2 Cu1 120.7(5) . .
C10 C11 H11 118.2 . .
N2 C11 C10 123.5(7) . .
N2 C11 H11 118.2 . .
C1 N1 Cu1 122.9(5) . .
C1 N1 C5 116.6(7) . .
C5 N1 Cu1 119.5(6) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C1 C2 C3 118.6(7) . .
C2 C3 C6 121.6(6) . .
C4 C3 C6 120.9(6) . .
C4 C3 C2 117.4(7) . .
O4 C12 Ba1 59.9(4) . .
O4 C12 O3 124.6(7) . .
O4 C12 C9 117.2(7) . 3_445
O3 C12 Ba1 65.5(4) . .
O3 C12 C9 118.3(6) . 3_445
C9 C12 Ba1 170.5(6) 3_445 .
N1 C1 C2 124.3(7) . .
N1 C1 H1 117.9 . .
C2 C1 H1 117.9 . .
C8 C7 H7 118.8 . .
N2 C7 C8 122.3(8) . .
N2 C7 H7 118.8 . .
N3 C15 H15 116.5 . .
O5 C15 N3 126.9(10) . .
O5 C15 H15 116.5 . .
C3 C4 H4 120.1 . .
C3 C4 C5 119.9(7) . .
C5 C4 H4 120.1 . .
N1 C5 C4 123.1(8) . .
N1 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
N3 C16 H16A 109.5 . .
N3 C16 H16B 109.5 . .
N3 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O1 Li1 Ba1 95.8(4) . .
O1 Li1 Ba1 167.5(7) 5_666 .
O1 Li1 O1 91.9(5) 5_666 .
O1 Li1 O5 127.5(7) 5_666 2_655
O1 Li1 Li1 45.2(4) . 5_666
O1 Li1 Li1 46.6(4) 5_666 5_666
O3 Li1 Ba1 55.6(3) . .
O3 Li1 O1 109.9(7) . .
O3 Li1 O1 112.4(7) . 5_666
O3 Li1 O5 102.6(6) . 2_655
O3 Li1 Li1 121.2(9) . 5_666
O5 Li1 Ba1 58.1(3) 2_655 .
O5 Li1 O1 111.9(7) 2_655 .
O5 Li1 Li1 134.7(10) 2_655 5_666
Li1 Li1 Ba1 140.1(7) 5_666 .
N4 N4 C14 142(2) 2_655 2_655
N4 N4 C14 26.0(13) 2_655 .
N4 N4 C13 46.8(9) 2_655 2_655
N4 N4 C13 116.0(14) 2_655 .
C14 N4 C14 116(3) 2_655 .
C14 N4 C13 72.6(12) . 2_655
C14 N4 C13 102(2) 2_655 .
C14 N4 C13 171(3) 2_655 2_655
C13 N4 C14 142(2) . .
C13 N4 C13 69.2(17) . 2_655
N4 C14 N4 12.4(13) 2_655 .
N4 C14 C13 55.5(13) . 2_655
N4 C14 C13 43.1(14) 2_655 2_655
N5 C20 H20A 109.5 . .
N5 C20 H20B 109.5 . .
N5 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O6 C13 N4 112(3) . .
O6 C13 N4 95(2) . 2_655
O6 C13 C14 146(3) . 2_655
O6 C13 C13 47.8(17) . 2_655
N4 C13 N4 17.3(14) . 2_655
N4 C13 C14 34.7(14) . 2_655
N4 C13 C14 51.9(9) 2_655 2_655
N4 C13 C13 46.8(9) 2_655 2_655
N4 C13 C13 64.0(13) . 2_655
C13 C13 C14 98.7(12) 2_655 2_655
N5 C18 H18 122.7 . .
O7 C18 N5 115(3) . .
O7 C18 H18 122.7 . .
N5 C19 H19A 109.5 . .
N5 C19 H19B 109.5 . .
N5 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O4 2.778(7) .
Ba1 O4 2.778(7) 2_655
Ba1 O2 2.712(6) 2_655
Ba1 O2 2.712(6) .
Ba1 O3 2.900(5) 2_655
Ba1 O3 2.900(5) .
Ba1 O6 2.691(16) .
Ba1 O5 2.981(7) .
Ba1 O5 2.981(7) 2_655
Ba1 C12 3.185(7) 2_655
Ba1 C12 3.185(7) .
Ba1 Li1 3.512(11) .
I1 Cu1 2.6205(16) .
I1 Cu1 2.614(2) 5_676
Cu1 Cu1 2.641(2) 5_676
Cu1 N2 2.086(6) .
Cu1 N1 2.087(7) .
N5 C20 1.32(3) .
N5 C18 1.37(4) .
N5 C19 1.76(3) .
O1 C6 1.256(9) .
O1 Li1 1.958(14) .
O1 Li1 1.912(12) 5_666
O4 C12 1.239(9) .
O2 C6 1.237(9) .
C8 H8 0.9300 .
C8 C9 1.365(11) .
C8 C7 1.380(12) .
N3 C17 1.477(13) .
N3 C15 1.283(12) .
N3 C16 1.437(13) .
O3 C12 1.253(9) .
O3 Li1 1.896(14) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C10 H10 0.9300 .
C10 C9 1.393(10) .
C10 C11 1.386(11) .
C9 C12 1.497(9) 3
C6 C3 1.516(10) .
O6 C13 1.278(10) 2_655
O6 C13 1.278(10) .
O5 C15 1.236(11) .
O5 Li1 1.928(14) 2_655
N2 C11 1.317(10) .
N2 C7 1.330(10) .
C11 H11 0.9300 .
N1 C1 1.329(11) .
N1 C5 1.334(11) .
C2 H2 0.9300 .
C2 C3 1.394(10) .
C2 C1 1.369(11) .
C3 C4 1.370(10) .
C1 H1 0.9300 .
C7 H7 0.9300 .
C15 H15 0.9300 .
C4 H4 0.9300 .
C4 C5 1.376(12) .
C5 H5 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
Li1 Li1 2.69(2) 5_666
N4 N4 0.55(4) 2_655
N4 C14 1.11(3) 2_655
N4 C14 1.579(10) .
N4 C13 1.65(4) 2_655
N4 C13 1.34(4) .
O7 C18 1.33(3) .
C14 C13 1.91(3) 2_655
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C13 C13 1.72(6) 2_655
C18 H18 0.9300 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
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
Ba1 O4 C12 O3 -11.0(10) . . . .
Ba1 O4 C12 C9 169.7(6) . . . 3_445
Ba1 O2 C6 O1 3.6(17) . . . .
Ba1 O2 C6 C3 179.4(7) . . . .
Ba1 O3 C12 O4 10.4(10) . . . .
Ba1 O3 C12 C9 -170.3(7) . . . 3_445
Ba1 O3 Li1 O1 83.3(6) . . . .
Ba1 O3 Li1 O1 -176.0(6) . . . 5_666
Ba1 O3 Li1 O5 -35.9(6) . . . 2_655
Ba1 O3 Li1 Li1 132.3(9) . . . 5_666
Ba1 O6 C13 N4 -179.7(19) . . . 2_655
Ba1 O6 C13 N4 180(3) . . . .
Ba1 O6 C13 C14 -179(3) . . . 2_655
Ba1 O6 C13 C13 180.000(6) . . . 2_655
Ba1 O5 C15 N3 -164.5(8) . . . .
Cu1 N2 C11 C10 171.9(7) . . . .
Cu1 N2 C7 C8 -171.9(7) . . . .
Cu1 N1 C1 C2 -168.5(7) . . . .
Cu1 N1 C5 C4 167.9(8) . . . .
O1 C6 C3 C2 13.7(12) . . . .
O1 C6 C3 C4 -164.9(8) . . . .
O2 C6 C3 C2 -162.4(8) . . . .
O2 C6 C3 C4 19.0(12) . . . .
C17 N3 C15 O5 -3.7(18) . . . .
C9 C8 C7 N2 0.3(15) . . . .
C9 C10 C11 N2 -0.3(15) . . . .
C6 C3 C4 C5 179.8(9) . . . .
C11 C10 C9 C8 0.1(13) . . . .
C11 C10 C9 C12 179.3(8) . . . 3
C11 N2 C7 C8 -0.5(14) . . . .
C2 C3 C4 C5 1.1(14) . . . .
C3 C2 C1 N1 1.6(14) . . . .
C3 C4 C5 N1 0.4(16) . . . .
C12 O3 Li1 Ba1 -94.9(11) . . . .
C12 O3 Li1 O1 -11.6(14) . . . .
C12 O3 Li1 O1 89.1(12) . . . 5_666
C12 O3 Li1 O5 -130.8(10) . . . 2_655
C12 O3 Li1 Li1 37.3(17) . . . 5_666
C1 N1 C5 C4 -1.0(15) . . . .
C1 C2 C3 C6 179.3(8) . . . .
C1 C2 C3 C4 -2.1(13) . . . .
C7 C8 C9 C10 -0.1(14) . . . .
C7 C8 C9 C12 -179.3(8) . . . 3
C7 N2 C11 C10 0.5(14) . . . .
C5 N1 C1 C2 -0.1(14) . . . .
C16 N3 C15 O5 179.0(11) . . . .
Li1 O1 C6 O2 -163.0(12) 5_666 . . .
Li1 O1 C6 O2 0.4(13) . . . .
Li1 O1 C6 C3 -175.3(7) . . . .
Li1 O1 C6 C3 21.3(19) 5_666 . . .
Li1 O3 C12 Ba1 95.0(11) . . . .
Li1 O3 C12 O4 105.5(13) . . . .
Li1 O3 C12 C9 -75.3(14) . . . 3_445
Li1 O5 C15 N3 23(3) 2_655 . . .
N4 N4 C14 C13 -4(21) 2_655 . . 2_655
N4 N4 C13 O6 3(15) 2_655 . . .
N4 N4 C13 C14 -176(17) 2_655 . . 2_655
N4 N4 C13 C13 2(13) 2_655 . . 2_655
C14 N4 C14 N4 -174(27) 2_655 . . 2_655
C14 N4 C14 C13 -178(6) 2_655 . . 2_655
C14 N4 C13 O6 179(3) 2_655 . . .
C14 N4 C13 O6 0(8) . . . .
C14 N4 C13 N4 176(17) 2_655 . . 2_655
C14 N4 C13 N4 -2(8) . . . 2_655
C14 N4 C13 C14 -178(10) . . . 2_655
C14 N4 C13 C13 0(7) . . . 2_655
C14 N4 C13 C13 179(5) 2_655 . . 2_655
C20 N5 C18 O7 3(4) . . . .
C13 O6 C13 N4 0.3(19) 2_655 . . 2_655
C13 O6 C13 N4 0(3) 2_655 . . .
C13 O6 C13 C14 1(3) 2_655 . . 2_655
C13 N4 C14 N4 4(21) 2_655 . . 2_655
C13 N4 C14 N4 4(16) . . . 2_655
C13 N4 C14 C13 0(6) . . . 2_655
C13 N4 C13 O6 0(2) 2_655 . . .
C13 N4 C13 N4 -2(13) 2_655 . . 2_655
C13 N4 C13 C14 -179(5) 2_655 . . 2_655
C19 N5 C18 O7 178(2) . . . .

_cod_database_fobs_code 1561020
