# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_SR5AIP
_database_code_depnum_ccdc_archive 'CCDC 1899060'
loop_
_audit_author_name
_audit_author_address
'Atom Rajiv Singh'
;Manipur University 
India
;
_audit_update_record             
;
2019-02-23 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H10 N2 O8 Sr2'
_chemical_formula_sum            'C16 H10 N2 O8 Sr2'
_chemical_formula_weight         533.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4671(2)
_cell_length_b                   9.5062(3)
_cell_length_c                   12.2972(4)
_cell_angle_alpha                72.879(3)
_cell_angle_beta                 82.237(2)
_cell_angle_gamma                73.215(2)
_cell_volume                     797.48(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5278
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      32.41

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    6.744
_shelx_estimated_absorpt_T_min   0.431
_shelx_estimated_absorpt_T_max   0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5365
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker axs kappa apex3 CMOS Diffractometer'
_diffrn_measurement_method       'ω and φ scan'


_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14336
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.324
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3839
_reflns_number_gt                3051
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0945P)²+0.1257P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3839
_refine_ls_number_parameters     265
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1377
_refine_ls_wR_factor_gt          0.1267
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.046
_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_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
Sr1 Sr 1.11106(5) 0.28086(4) 0.46641(3) 0.01803(14) Uani 1 1 d . . . . .
Sr2 Sr 0.24911(5) 0.84576(4) 0.69636(3) 0.01878(15) Uani 1 1 d . . . . .
C1 C 0.5933(6) 0.6384(6) 0.3290(4) 0.0243(10) Uani 1 1 d . . . . .
C2 C 0.4869(6) 0.7450(6) 0.3857(4) 0.0267(10) Uani 1 1 d . . . . .
H2 H 0.497997 0.728047 0.463276 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3620(6) 0.8791(6) 0.3243(4) 0.0244(10) Uani 1 1 d . . . . .
C4 C 0.3513(7) 0.9053(6) 0.2088(4) 0.0285(11) Uani 1 1 d . . . . .
H4 H 0.269748 0.994537 0.169435 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4586(7) 0.8027(6) 0.1485(5) 0.0296(11) Uani 1 1 d . . . . .
C6 C 0.5772(7) 0.6663(6) 0.2124(4) 0.0284(11) Uani 1 1 d . . . . .
H6 H 0.646213 0.593510 0.175606 0.034 Uiso 1 1 calc R U . . .
C7 C 0.7398(6) 0.5013(5) 0.3891(4) 0.0186(9) Uani 1 1 d . . . . .
C8 C 0.2400(6) 0.9917(5) 0.3861(4) 0.0239(10) Uani 1 1 d . . . . .
C9 C 0.6144(6) 0.6268(5) 0.7791(4) 0.0201(9) Uani 1 1 d . . . . .
C10 C 0.7637(6) 0.4872(5) 0.8340(4) 0.0189(9) Uani 1 1 d . . . . .
C11 C 0.7898(6) 0.4598(5) 0.9503(4) 0.0219(9) Uani 1 1 d . . . . .
H11 H 0.716984 0.527441 0.990420 0.026 Uiso 1 1 calc R U . . .
C12 C 0.9240(6) 0.3320(5) 1.0056(4) 0.0217(9) Uani 1 1 d . . . . .
C13 C 1.0238(6) 0.2273(5) 0.9465(4) 0.0225(9) Uani 1 1 d . . . . .
H13 H 1.109842 0.139474 0.983912 0.027 Uiso 1 1 calc R U . . .
C14 C 0.9965(6) 0.2520(5) 0.8326(4) 0.0199(9) Uani 1 1 d . . . . .
C15 C 0.8677(6) 0.3843(5) 0.7733(4) 0.0185(9) Uani 1 1 d . . . . .
H15 H 0.852553 0.402466 0.696108 0.022 Uiso 1 1 calc R U . . .
C16 C 1.1018(6) 0.1306(5) 0.7742(4) 0.0200(9) Uani 1 1 d . . . . .
O1 O 0.7975(5) 0.3838(4) 0.3525(3) 0.0292(8) Uani 1 1 d . . . . .
O2 O 0.8127(4) 0.5104(4) 0.4730(3) 0.0248(7) Uani 1 1 d . . . . .
O3 O 0.2739(6) 0.9774(4) 0.4876(3) 0.0381(9) Uani 1 1 d . . . . .
O4 O 0.1109(5) 1.1019(4) 0.3350(3) 0.0295(8) Uani 1 1 d . . . . .
O5 O 0.6192(4) 0.6816(4) 0.6717(3) 0.0262(7) Uani 1 1 d . . . . .
O6 O 0.4865(5) 0.6821(4) 0.8436(3) 0.0386(10) Uani 1 1 d . . . . .
O7 O 1.0909(5) 0.1547(4) 0.6683(3) 0.0278(8) Uani 1 1 d . . . . .
O8 O 1.1938(6) 0.0083(4) 0.8344(3) 0.0376(10) Uani 1 1 d . . . . .
N1 N 0.4540(7) 0.8323(6) 0.0317(4) 0.0376(11) Uani 1 1 d D . . . .
H1A H 0.352(5) 0.897(5) 0.006(5) 0.045 Uiso 1 1 d D U . . .
H1B H 0.470(7) 0.757(4) 0.004(5) 0.045 Uiso 1 1 d D U . . .
N2 N 0.9482(6) 0.3049(5) 1.1236(3) 0.0231(8) Uani 1 1 d D . . . .
H2A H 1.056(4) 0.243(4) 1.138(4) 0.028 Uiso 1 1 d D U . . .
H2B H 0.949(6) 0.388(3) 1.135(4) 0.028 Uiso 1 1 d D U . . .


_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 O7 2.424(3) . ?
Sr1 O5 2.490(3) 2_766 ?
Sr1 O2 2.540(3) 2_766 ?
Sr1 O2 2.642(3) . ?
Sr1 O4 2.669(3) 1_645 ?
Sr1 O1 2.675(3) . ?
Sr1 O3 2.736(4) 1_645 ?
Sr1 C7 3.027(4) . ?
Sr1 C8 3.045(5) 1_645 ?
Sr1 Sr2 4.1750(5) 2_666 ?
Sr1 Sr2 4.1958(6) 1_645 ?
Sr1 Sr1 4.2962(8) 2_766 ?
Sr2 O3 2.510(4) . ?
Sr2 O8 2.535(3) 1_465 ?
Sr2 O6 2.541(3) . ?
Sr2 O1 2.552(3) 2_666 ?
Sr2 O4 2.649(3) 2_576 ?
Sr2 N2 2.756(4) 2_667 ?
Sr2 O7 2.765(3) 1_465 ?
Sr2 O5 2.780(3) . ?
Sr2 C16 2.997(4) 1_465 ?
Sr2 C9 3.005(4) . ?
C1 C6 1.394(7) . ?
C1 C2 1.395(6) . ?
C1 C7 1.506(6) . ?
C2 C3 1.415(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(6) . ?
C3 C8 1.510(6) . ?
C4 C5 1.398(7) . ?
C4 H4 0.9300 . ?
C5 N1 1.384(7) . ?
C5 C6 1.417(7) . ?
C6 H6 0.9300 . ?
C7 O2 1.265(5) . ?
C7 O1 1.265(5) . ?
C8 O3 1.268(6) . ?
C8 O4 1.271(6) . ?
C9 O6 1.252(5) . ?
C9 O5 1.269(5) . ?
C9 C10 1.511(6) . ?
C10 C15 1.397(6) . ?
C10 C11 1.406(6) . ?
C11 C12 1.392(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(6) . ?
C12 N2 1.424(6) . ?
C13 C14 1.383(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.410(6) . ?
C14 C16 1.509(6) . ?
C15 H15 0.9300 . ?
C16 O8 1.242(6) . ?
C16 O7 1.265(5) . ?
N1 H1A 0.856(19) . ?
N1 H1B 0.852(19) . ?
N2 H2A 0.852(18) . ?
N2 H2B 0.839(18) . ?

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
O7 Sr1 O5 132.65(11) . 2_766 ?
O7 Sr1 O2 85.70(11) . 2_766 ?
O5 Sr1 O2 81.25(11) 2_766 2_766 ?
O7 Sr1 O2 95.24(11) . . ?
O5 Sr1 O2 120.67(11) 2_766 . ?
O2 Sr1 O2 68.02(11) 2_766 . ?
O7 Sr1 O4 113.08(11) . 1_645 ?
O5 Sr1 O4 77.97(11) 2_766 1_645 ?
O2 Sr1 O4 158.31(12) 2_766 1_645 ?
O2 Sr1 O4 118.27(9) . 1_645 ?
O7 Sr1 O1 118.33(12) . . ?
O5 Sr1 O1 108.74(11) 2_766 . ?
O2 Sr1 O1 112.14(10) 2_766 . ?
O2 Sr1 O1 48.83(10) . . ?
O4 Sr1 O1 69.53(10) 1_645 . ?
O7 Sr1 O3 73.96(11) . 1_645 ?
O5 Sr1 O3 84.24(12) 2_766 1_645 ?
O2 Sr1 O3 135.45(11) 2_766 1_645 ?
O2 Sr1 O3 151.08(12) . 1_645 ?
O4 Sr1 O3 48.24(10) 1_645 1_645 ?
O1 Sr1 O3 112.41(11) . 1_645 ?
O7 Sr1 C7 111.00(12) . . ?
O5 Sr1 C7 113.93(11) 2_766 . ?
O2 Sr1 C7 88.65(11) 2_766 . ?
O2 Sr1 C7 24.60(10) . . ?
O4 Sr1 C7 94.12(10) 1_645 . ?
O1 Sr1 C7 24.66(10) . . ?
O3 Sr1 C7 135.48(12) 1_645 . ?
O7 Sr1 C8 96.46(12) . 1_645 ?
O5 Sr1 C8 75.37(12) 2_766 1_645 ?
O2 Sr1 C8 150.03(11) 2_766 1_645 ?
O2 Sr1 C8 140.88(11) . 1_645 ?
O4 Sr1 C8 24.58(11) 1_645 1_645 ?
O1 Sr1 C8 93.19(11) . 1_645 ?
O3 Sr1 C8 24.60(11) 1_645 1_645 ?
C7 Sr1 C8 117.82(12) . 1_645 ?
O7 Sr1 Sr2 108.26(8) . 2_666 ?
O5 Sr1 Sr2 106.55(7) 2_766 2_666 ?
O2 Sr1 Sr2 148.13(7) 2_766 2_666 ?
O2 Sr1 Sr2 81.97(7) . 2_666 ?
O4 Sr1 Sr2 38.11(7) 1_645 2_666 ?
O1 Sr1 Sr2 35.99(7) . 2_666 ?
O3 Sr1 Sr2 76.43(9) 1_645 2_666 ?
C7 Sr1 Sr2 59.75(8) . 2_666 ?
C8 Sr1 Sr2 58.91(9) 1_645 2_666 ?
O7 Sr1 Sr2 38.89(8) . 1_645 ?
O5 Sr1 Sr2 110.18(8) 2_766 1_645 ?
O2 Sr1 Sr2 115.20(8) 2_766 1_645 ?
O2 Sr1 Sr2 128.51(8) . 1_645 ?
O4 Sr1 Sr2 78.22(8) 1_645 1_645 ?
O1 Sr1 Sr2 121.74(8) . 1_645 ?
O3 Sr1 Sr2 35.08(8) 1_645 1_645 ?
C7 Sr1 Sr2 132.42(9) . 1_645 ?
C8 Sr1 Sr2 58.13(9) 1_645 1_645 ?
Sr2 Sr1 Sr2 91.539(11) 2_666 1_645 ?
O7 Sr1 Sr1 90.68(8) . 2_766 ?
O5 Sr1 Sr1 102.93(8) 2_766 2_766 ?
O2 Sr1 Sr1 34.77(7) 2_766 2_766 ?
O2 Sr1 Sr1 33.25(7) . 2_766 ?
O4 Sr1 Sr1 147.22(7) 1_645 2_766 ?
O1 Sr1 Sr1 79.51(7) . 2_766 ?
O3 Sr1 Sr1 163.66(8) 1_645 2_766 ?
C7 Sr1 Sr1 55.04(8) . 2_766 ?
C8 Sr1 Sr1 171.62(9) 1_645 2_766 ?
Sr2 Sr1 Sr1 114.602(14) 2_666 2_766 ?
Sr2 Sr1 Sr1 129.396(15) 1_645 2_766 ?
O3 Sr2 O8 117.35(12) . 1_465 ?
O3 Sr2 O6 134.04(13) . . ?
O8 Sr2 O6 78.67(11) 1_465 . ?
O3 Sr2 O1 89.65(13) . 2_666 ?
O8 Sr2 O1 149.15(13) 1_465 2_666 ?
O6 Sr2 O1 93.42(12) . 2_666 ?
O3 Sr2 O4 85.05(13) . 2_576 ?
O8 Sr2 O4 94.77(12) 1_465 2_576 ?
O6 Sr2 O4 139.04(12) . 2_576 ?
O1 Sr2 O4 71.70(10) 2_666 2_576 ?
O3 Sr2 N2 148.41(13) . 2_667 ?
O8 Sr2 N2 77.63(13) 1_465 2_667 ?
O6 Sr2 N2 73.86(12) . 2_667 ?
O1 Sr2 N2 71.54(12) 2_666 2_667 ?
O4 Sr2 N2 65.28(12) 2_576 2_667 ?
O3 Sr2 O7 72.16(11) . 1_465 ?
O8 Sr2 O7 48.78(10) 1_465 1_465 ?
O6 Sr2 O7 123.74(11) . 1_465 ?
O1 Sr2 O7 141.54(10) 2_666 1_465 ?
O4 Sr2 O7 73.16(11) 2_576 1_465 ?
N2 Sr2 O7 106.91(11) 2_667 1_465 ?
O3 Sr2 O5 87.08(11) . . ?
O8 Sr2 O5 114.44(11) 1_465 . ?
O6 Sr2 O5 48.85(10) . . ?
O1 Sr2 O5 79.41(10) 2_666 . ?
O4 Sr2 O5 150.05(10) 2_576 . ?
N2 Sr2 O5 112.97(11) 2_667 . ?
O7 Sr2 O5 131.08(11) 1_465 . ?
O3 Sr2 C16 96.21(12) . 1_465 ?
O8 Sr2 C16 24.14(12) 1_465 1_465 ?
O6 Sr2 C16 102.01(12) . 1_465 ?
O1 Sr2 C16 151.65(11) 2_666 1_465 ?
O4 Sr2 C16 81.18(11) 2_576 1_465 ?
N2 Sr2 C16 89.95(12) 2_667 1_465 ?
O7 Sr2 C16 24.94(11) 1_465 1_465 ?
O5 Sr2 C16 128.45(11) . 1_465 ?
O3 Sr2 C9 111.85(12) . . ?
O8 Sr2 C9 98.73(12) 1_465 . ?
O6 Sr2 C9 24.29(11) . . ?
O1 Sr2 C9 83.14(11) 2_666 . ?
O4 Sr2 C9 149.78(12) 2_576 . ?
N2 Sr2 C9 91.38(12) 2_667 . ?
O7 Sr2 C9 134.84(11) 1_465 . ?
O5 Sr2 C9 24.95(10) . . ?
C16 Sr2 C9 119.55(12) 1_465 . ?
O3 Sr2 Sr1 72.50(10) . 2_666 ?
O8 Sr2 Sr1 133.03(9) 1_465 2_666 ?
O6 Sr2 Sr1 129.78(10) . 2_666 ?
O1 Sr2 Sr1 38.02(7) 2_666 2_666 ?
O4 Sr2 Sr1 38.45(7) 2_576 2_666 ?
N2 Sr2 Sr1 77.29(8) 2_667 2_666 ?
O7 Sr2 Sr1 103.52(7) 1_465 2_666 ?
O5 Sr2 Sr1 111.77(7) . 2_666 ?
C16 Sr2 Sr1 118.25(8) 1_465 2_666 ?
C9 Sr2 Sr1 120.89(8) . 2_666 ?
O3 Sr2 Sr1 38.79(8) . 1_465 ?
O8 Sr2 Sr1 80.45(8) 1_465 1_465 ?
O6 Sr2 Sr1 140.54(10) . 1_465 ?
O1 Sr2 Sr1 120.49(8) 2_666 1_465 ?
O4 Sr2 Sr1 75.64(8) 2_576 1_465 ?
N2 Sr2 Sr1 132.81(9) 2_667 1_465 ?
O7 Sr2 Sr1 33.38(7) 1_465 1_465 ?
O5 Sr2 Sr1 114.11(7) . 1_465 ?
C16 Sr2 Sr1 57.78(9) 1_465 1_465 ?
C9 Sr2 Sr1 133.20(9) . 1_465 ?
Sr1 Sr2 Sr1 88.461(11) 2_666 1_465 ?
C6 C1 C2 119.7(4) . . ?
C6 C1 C7 119.2(4) . . ?
C2 C1 C7 120.8(4) . . ?
C1 C2 C3 119.4(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 C8 120.5(4) . . ?
C2 C3 C8 119.7(4) . . ?
C3 C4 C5 122.5(5) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
N1 C5 C4 122.4(5) . . ?
N1 C5 C6 120.7(5) . . ?
C4 C5 C6 116.9(5) . . ?
C1 C6 C5 121.7(4) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
O2 C7 O1 120.6(4) . . ?
O2 C7 C1 118.1(4) . . ?
O1 C7 C1 121.1(4) . . ?
O2 C7 Sr1 60.4(2) . . ?
O1 C7 Sr1 61.9(2) . . ?
C1 C7 Sr1 162.9(3) . . ?
O3 C8 O4 121.0(4) . . ?
O3 C8 C3 118.8(4) . . ?
O4 C8 C3 120.1(4) . . ?
O3 C8 Sr1 63.9(2) . 1_465 ?
O4 C8 Sr1 60.9(2) . 1_465 ?
C3 C8 Sr1 157.7(3) . 1_465 ?
O6 C9 O5 122.6(4) . . ?
O6 C9 C10 117.2(4) . . ?
O5 C9 C10 120.2(4) . . ?
O6 C9 Sr2 56.6(2) . . ?
O5 C9 Sr2 67.5(2) . . ?
C10 C9 Sr2 164.1(3) . . ?
C15 C10 C11 120.6(4) . . ?
C15 C10 C9 121.5(4) . . ?
C11 C10 C9 117.8(4) . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 119.2(4) . . ?
C13 C12 N2 120.8(4) . . ?
C11 C12 N2 119.8(4) . . ?
C14 C13 C12 120.7(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 121.1(4) . . ?
C13 C14 C16 118.4(4) . . ?
C15 C14 C16 120.5(4) . . ?
C10 C15 C14 118.0(4) . . ?
C10 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
O8 C16 O7 122.6(4) . . ?
O8 C16 C14 117.4(4) . . ?
O7 C16 C14 119.9(4) . . ?
O8 C16 Sr2 56.6(2) . 1_645 ?
O7 C16 Sr2 67.2(2) . 1_645 ?
C14 C16 Sr2 165.9(3) . 1_645 ?
C7 O1 Sr2 152.8(3) . 2_666 ?
C7 O1 Sr1 93.4(3) . . ?
Sr2 O1 Sr1 105.98(12) 2_666 . ?
C7 O2 Sr1 136.5(3) . 2_766 ?
C7 O2 Sr1 95.0(2) . . ?
Sr1 O2 Sr1 111.98(11) 2_766 . ?
C8 O3 Sr2 149.3(4) . . ?
C8 O3 Sr1 91.5(3) . 1_465 ?
Sr2 O3 Sr1 106.13(12) . 1_465 ?
C8 O4 Sr2 137.2(3) . 2_576 ?
C8 O4 Sr1 94.5(3) . 1_465 ?
Sr2 O4 Sr1 103.44(11) 2_576 1_465 ?
C9 O5 Sr1 130.2(3) . 2_766 ?
C9 O5 Sr2 87.5(2) . . ?
Sr1 O5 Sr2 135.45(13) 2_766 . ?
C9 O6 Sr2 99.1(3) . . ?
C16 O7 Sr1 158.5(3) . . ?
C16 O7 Sr2 87.8(3) . 1_645 ?
Sr1 O7 Sr2 107.74(11) . 1_645 ?
C16 O8 Sr2 99.2(3) . 1_645 ?
C5 N1 H1A 112(4) . . ?
C5 N1 H1B 118(4) . . ?
H1A N1 H1B 107(3) . . ?
C12 N2 Sr2 126.5(3) . 2_667 ?
C12 N2 H2A 107(3) . . ?
Sr2 N2 H2A 97(3) 2_667 . ?
C12 N2 H2B 108(4) . . ?
Sr2 N2 H2B 109(4) 2_667 . ?
H2A N2 H2B 108(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.9(7) . . . . ?
C7 C1 C2 C3 174.6(4) . . . . ?
C1 C2 C3 C4 -2.1(7) . . . . ?
C1 C2 C3 C8 177.3(5) . . . . ?
C2 C3 C4 C5 0.8(8) . . . . ?
C8 C3 C4 C5 -178.6(5) . . . . ?
C3 C4 C5 N1 -177.1(5) . . . . ?
C3 C4 C5 C6 1.7(8) . . . . ?
C2 C1 C6 C5 1.6(8) . . . . ?
C7 C1 C6 C5 -172.1(5) . . . . ?
N1 C5 C6 C1 175.8(5) . . . . ?
C4 C5 C6 C1 -2.9(7) . . . . ?
C6 C1 C7 O2 148.3(5) . . . . ?
C2 C1 C7 O2 -25.3(7) . . . . ?
C6 C1 C7 O1 -27.2(7) . . . . ?
C2 C1 C7 O1 159.2(5) . . . . ?
C6 C1 C7 Sr1 68.0(11) . . . . ?
C2 C1 C7 Sr1 -105.7(10) . . . . ?
C4 C3 C8 O3 -168.7(5) . . . . ?
C2 C3 C8 O3 11.9(7) . . . . ?
C4 C3 C8 O4 8.5(7) . . . . ?
C2 C3 C8 O4 -170.9(5) . . . . ?
C4 C3 C8 Sr1 -77.7(9) . . . 1_465 ?
C2 C3 C8 Sr1 102.9(9) . . . 1_465 ?
O6 C9 C10 C15 155.4(5) . . . . ?
O5 C9 C10 C15 -23.0(7) . . . . ?
Sr2 C9 C10 C15 92.5(11) . . . . ?
O6 C9 C10 C11 -21.9(6) . . . . ?
O5 C9 C10 C11 159.7(4) . . . . ?
Sr2 C9 C10 C11 -84.8(11) . . . . ?
C15 C10 C11 C12 2.0(7) . . . . ?
C9 C10 C11 C12 179.3(4) . . . . ?
C10 C11 C12 C13 -3.9(7) . . . . ?
C10 C11 C12 N2 -179.5(4) . . . . ?
C11 C12 C13 C14 2.7(7) . . . . ?
N2 C12 C13 C14 178.3(4) . . . . ?
C12 C13 C14 C15 0.3(7) . . . . ?
C12 C13 C14 C16 -177.0(4) . . . . ?
C11 C10 C15 C14 1.0(7) . . . . ?
C9 C10 C15 C14 -176.2(4) . . . . ?
C13 C14 C15 C10 -2.2(7) . . . . ?
C16 C14 C15 C10 175.2(4) . . . . ?
C13 C14 C16 O8 6.7(7) . . . . ?
C15 C14 C16 O8 -170.7(4) . . . . ?
C13 C14 C16 O7 -174.6(4) . . . . ?
C15 C14 C16 O7 8.0(7) . . . . ?
C13 C14 C16 Sr2 68.2(13) . . . 1_645 ?
C15 C14 C16 Sr2 -109.1(12) . . . 1_645 ?
O2 C7 O1 Sr2 121.2(6) . . . 2_666 ?
C1 C7 O1 Sr2 -63.4(9) . . . 2_666 ?
Sr1 C7 O1 Sr2 136.0(7) . . . 2_666 ?
O2 C7 O1 Sr1 -14.8(4) . . . . ?
C1 C7 O1 Sr1 160.6(4) . . . . ?
O1 C7 O2 Sr1 144.7(4) . . . 2_766 ?
C1 C7 O2 Sr1 -30.8(6) . . . 2_766 ?
Sr1 C7 O2 Sr1 129.7(4) . . . 2_766 ?
O1 C7 O2 Sr1 15.0(4) . . . . ?
C1 C7 O2 Sr1 -160.5(4) . . . . ?
O4 C8 O3 Sr2 103.8(6) . . . . ?
C3 C8 O3 Sr2 -79.0(7) . . . . ?
Sr1 C8 O3 Sr2 126.0(6) 1_465 . . . ?
O4 C8 O3 Sr1 -22.2(5) . . . 1_465 ?
C3 C8 O3 Sr1 155.0(4) . . . 1_465 ?
O3 C8 O4 Sr2 -92.5(6) . . . 2_576 ?
C3 C8 O4 Sr2 90.3(6) . . . 2_576 ?
Sr1 C8 O4 Sr2 -115.4(4) 1_465 . . 2_576 ?
O3 C8 O4 Sr1 22.8(5) . . . 1_465 ?
C3 C8 O4 Sr1 -154.3(4) . . . 1_465 ?
O6 C9 O5 Sr1 140.0(4) . . . 2_766 ?
C10 C9 O5 Sr1 -41.7(6) . . . 2_766 ?
Sr2 C9 O5 Sr1 153.8(3) . . . 2_766 ?
O6 C9 O5 Sr2 -13.9(5) . . . . ?
C10 C9 O5 Sr2 164.5(4) . . . . ?
O5 C9 O6 Sr2 15.4(5) . . . . ?
C10 C9 O6 Sr2 -163.0(3) . . . . ?
O8 C16 O7 Sr1 -125.2(7) . . . . ?
C14 C16 O7 Sr1 56.2(10) . . . . ?
Sr2 C16 O7 Sr1 -137.4(8) 1_645 . . . ?
O8 C16 O7 Sr2 12.2(5) . . . 1_645 ?
C14 C16 O7 Sr2 -166.4(4) . . . 1_645 ?
O7 C16 O8 Sr2 -13.5(5) . . . 1_645 ?
C14 C16 O8 Sr2 165.1(3) . . . 1_645 ?
C13 C12 N2 Sr2 -89.4(5) . . . 2_667 ?
C11 C12 N2 Sr2 86.2(5) . . . 2_667 ?

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
_geom_hbond_publ_flag
N1 H1B O6 0.852(19) 2.26(4) 3.007(6) 146(5) 1_554 yes
N1 H1A O8 0.856(19) 2.37(4) 3.076(6) 140(5) 1_464 yes
N2 H2A O4 0.852(18) 2.43(5) 2.917(5) 117(4) 1_646 yes

_refine_diff_density_max         2.207
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.202

####################################################################### 
# 
# 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_ba-r1
_database_code_depnum_ccdc_archive 'CCDC 1939011'
loop_
_audit_author_name
_audit_author_address
'Atom Rajiv Singh'
;Manipur University 
India
;
_audit_update_record             
;
2019-07-08 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H21 Ba4 Cl N4 O16'
_chemical_formula_sum            'C32 H21 Ba4 Cl N4 O16'
_chemical_formula_weight         1302.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5210(2)
_cell_length_b                   9.8113(2)
_cell_length_c                   12.5148(3)
_cell_angle_alpha                76.4290(10)
_cell_angle_beta                 87.0900(10)
_cell_angle_gamma                73.4270(10)
_cell_volume                     860.27(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      33.92
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            Yellow

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.514
_exptl_crystal_F_000             610
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.680
_shelx_estimated_absorpt_T_min   0.540
_shelx_estimated_absorpt_T_max   0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5251
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'


_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32740
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.458
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5022
_reflns_number_gt                4188
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0131P)²+1.3321P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5022
_refine_ls_number_parameters     279
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0456
_refine_ls_wR_factor_gt          0.0418
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.044
_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_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 0.71634(2) 1.15455(2) -0.18878(2) 0.01713(4) Uani 1 1 d . . . . .
Ba2 Ba 0.88267(2) 0.73443(2) 0.03099(2) 0.01518(4) Uani 1 1 d . . . . .
C1 C 0.8830(4) 0.8719(3) -0.2864(2) 0.0189(5) Uani 1 1 d . . . . .
C2 C 0.9923(4) 0.7565(3) -0.3450(2) 0.0175(5) Uani 1 1 d . . . . .
C3 C 0.9756(4) 0.7864(3) -0.4591(2) 0.0207(6) Uani 1 1 d . . . . .
H3 H 0.898551 0.875426 -0.496434 0.025 Uiso 1 1 calc R U . . .
C4 C 1.0724(4) 0.6850(3) -0.5182(2) 0.0208(6) Uani 1 1 d . . . . .
C5 C 1.1923(4) 0.5561(3) -0.4611(2) 0.0238(6) Uani 1 1 d . . . . .
H5 H 1.261956 0.489303 -0.499692 0.029 Uiso 1 1 calc R U . . .
C6 C 1.2110(4) 0.5243(3) -0.3478(2) 0.0199(6) Uani 1 1 d . . . . .
C7 C 1.1091(4) 0.6240(3) -0.2880(2) 0.0191(5) Uani 1 1 d . . . . .
H7 H 1.119133 0.602342 -0.211695 0.023 Uiso 1 1 calc R U . . .
C8 C 1.3443(4) 0.3817(3) -0.2908(2) 0.0242(6) Uani 1 1 d . . . . .
C9 C 0.7452(4) 0.5102(3) -0.1361(2) 0.0165(5) Uani 1 1 d . . . . .
C10 C 0.5922(4) 0.6388(3) -0.1940(2) 0.0169(5) Uani 1 1 d . . . . .
C11 C 0.5855(4) 0.6811(3) -0.3085(2) 0.0199(6) Uani 1 1 d . . . . .
H11 H 0.667019 0.623921 -0.349739 0.024 Uiso 1 1 calc R U . . .
C12 C 0.4565(4) 0.8091(3) -0.3608(2) 0.0190(5) Uani 1 1 d . . . . .
C13 C 0.3324(4) 0.8928(3) -0.2991(2) 0.0204(6) Uani 1 1 d . . . . .
H13 H 0.249127 0.980203 -0.334140 0.025 Uiso 1 1 calc R U . . .
C14 C 0.3320(4) 0.8470(3) -0.1857(2) 0.0171(5) Uani 1 1 d . . . . .
C15 C 0.4639(4) 0.7205(3) -0.1329(2) 0.0179(5) Uani 1 1 d . . . . .
H15 H 0.466055 0.690672 -0.056656 0.022 Uiso 1 1 calc R U . . .
C16 C 0.1914(4) 0.9344(3) -0.1192(2) 0.0159(5) Uani 1 1 d . . . . .
N1 N 1.0562(4) 0.7158(3) -0.6326(2) 0.0266(6) Uani 1 1 d D . . . .
N2 N 0.4554(4) 0.8626(3) -0.4785(2) 0.0297(6) Uani 1 1 d D . . . .
O1 O 0.8808(3) 0.8425(2) -0.18332(16) 0.0237(4) Uani 1 1 d . . . . .
O2 O 0.8010(3) 0.9948(2) -0.34507(18) 0.0337(6) Uani 1 1 d . . . . .
O3 O 1.3501(3) 0.3475(2) -0.18725(17) 0.0274(5) Uani 1 1 d . . . . .
O4 O 1.4453(4) 0.3033(3) -0.3493(2) 0.0465(7) Uani 1 1 d . . . . .
O5 O 0.8078(3) 0.5158(2) -0.04651(17) 0.0235(4) Uani 1 1 d . . . . .
O6 O 0.8083(3) 0.4039(2) -0.18132(16) 0.0222(4) Uani 1 1 d . . . . .
O7 O 0.1622(3) 0.8691(2) -0.02314(16) 0.0220(4) Uani 1 1 d . . . . .
O8 O 0.1120(3) 1.0666(2) -0.16381(16) 0.0207(4) Uani 1 1 d . . . . .
Cl1 Cl 0.500000 1.000000 0.000000 0.02174(19) Uani 1 2 d S . P . .
H1A H 1.077(5) 0.640(3) -0.657(3) 0.042(11) Uiso 1 1 d D . . . .
H1B H 0.961(4) 0.780(3) -0.662(3) 0.033(10) Uiso 1 1 d D . . . .
H2A H 0.344(3) 0.891(4) -0.504(3) 0.043(12) Uiso 1 1 d D . . . .
H2B H 0.521(4) 0.804(3) -0.515(3) 0.038(11) Uiso 1 1 d D . . . .
H2C H 0.494(6) 0.940(4) -0.491(5) 0.05(3) Uiso 0.5 1 d D . P . .


_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 O2 2.726(2) . ?
Ba1 O6 2.747(2) 1_565 ?
Ba1 O4 2.769(2) 1_465 ?
Ba1 O7 2.785(2) 2_675 ?
Ba1 O8 2.863(2) 1_655 ?
Ba1 O3 2.865(2) 1_465 ?
Ba1 O1 2.943(2) . ?
Ba1 N1 3.010(3) 2_774 ?
Ba1 Cl1 3.14076(17) . ?
Ba1 C8 3.146(3) 1_465 ?
Ba1 C1 3.194(3) . ?
Ba1 Ba2 4.2034(2) 2_775 ?
Ba2 O1 2.642(2) . ?
Ba2 O3 2.693(2) 2_765 ?
Ba2 O5 2.753(2) . ?
Ba2 O7 2.765(2) 1_655 ?
Ba2 O5 2.8371(19) 2_765 ?
Ba2 O8 2.8547(19) 2_675 ?
Ba2 O6 2.869(2) 2_765 ?
Ba2 C9 3.222(3) 2_765 ?
Ba2 Cl1 3.25324(17) . ?
Ba2 Ba2 4.6672(3) 2_765 ?
C1 O1 1.254(3) . ?
C1 O2 1.257(3) . ?
C1 C2 1.515(4) . ?
C2 C3 1.393(4) . ?
C2 C7 1.396(4) . ?
C3 C4 1.394(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(4) . ?
C4 N1 1.396(4) . ?
C5 C6 1.384(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.401(4) . ?
C6 C8 1.509(4) . ?
C7 H7 0.9300 . ?
C8 O4 1.257(4) . ?
C8 O3 1.260(4) . ?
C9 O5 1.256(3) . ?
C9 O6 1.265(3) . ?
C9 C10 1.506(4) . ?
C10 C15 1.389(4) . ?
C10 C11 1.394(4) . ?
C11 C12 1.389(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(4) . ?
C12 N2 1.443(4) . ?
C13 C14 1.385(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.393(4) . ?
C14 C16 1.508(3) . ?
C15 H15 0.9300 . ?
C16 O7 1.263(3) . ?
C16 O8 1.266(3) . ?
N1 H1A 0.839(17) . ?
N1 H1B 0.841(17) . ?
N2 H2A 0.859(17) . ?
N2 H2B 0.850(17) . ?
N2 H2C 0.862(18) . ?

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
O2 Ba1 O6 128.52(7) . 1_565 ?
O2 Ba1 O4 76.77(7) . 1_465 ?
O6 Ba1 O4 92.74(8) 1_565 1_465 ?
O2 Ba1 O7 137.15(6) . 2_675 ?
O6 Ba1 O7 70.79(6) 1_565 2_675 ?
O4 Ba1 O7 145.62(6) 1_465 2_675 ?
O2 Ba1 O8 81.57(7) . 1_655 ?
O6 Ba1 O8 74.76(6) 1_565 1_655 ?
O4 Ba1 O8 139.57(7) 1_465 1_655 ?
O7 Ba1 O8 66.45(6) 2_675 1_655 ?
O2 Ba1 O3 118.98(7) . 1_465 ?
O6 Ba1 O3 81.10(6) 1_565 1_465 ?
O4 Ba1 O3 46.25(6) 1_465 1_465 ?
O7 Ba1 O3 100.27(6) 2_675 1_465 ?
O8 Ba1 O3 155.17(6) 1_655 1_465 ?
O2 Ba1 O1 45.69(6) . . ?
O6 Ba1 O1 142.20(6) 1_565 . ?
O4 Ba1 O1 115.43(7) 1_465 . ?
O7 Ba1 O1 94.18(6) 2_675 . ?
O8 Ba1 O1 67.44(6) 1_655 . ?
O3 Ba1 O1 136.54(6) 1_465 . ?
O2 Ba1 N1 69.08(7) . 2_774 ?
O6 Ba1 N1 59.44(6) 1_565 2_774 ?
O4 Ba1 N1 79.45(8) 1_465 2_774 ?
O7 Ba1 N1 113.95(7) 2_675 2_774 ?
O8 Ba1 N1 60.93(7) 1_655 2_774 ?
O3 Ba1 N1 111.04(7) 1_465 2_774 ?
O1 Ba1 N1 99.65(6) . 2_774 ?
O2 Ba1 Cl1 108.83(5) . . ?
O6 Ba1 Cl1 122.61(4) 1_565 . ?
O4 Ba1 Cl1 103.25(6) 1_465 . ?
O7 Ba1 Cl1 65.25(4) 2_675 . ?
O8 Ba1 Cl1 115.98(4) 1_655 . ?
O3 Ba1 Cl1 72.67(4) 1_465 . ?
O1 Ba1 Cl1 76.88(4) . . ?
N1 Ba1 Cl1 176.25(5) 2_774 . ?
O2 Ba1 C8 99.66(7) . 1_465 ?
O6 Ba1 C8 82.40(7) 1_565 1_465 ?
O4 Ba1 C8 23.44(7) 1_465 1_465 ?
O7 Ba1 C8 122.23(7) 2_675 1_465 ?
O8 Ba1 C8 151.06(7) 1_655 1_465 ?
O3 Ba1 C8 23.60(7) 1_465 1_465 ?
O1 Ba1 C8 132.71(7) . 1_465 ?
N1 Ba1 C8 92.23(8) 2_774 1_465 ?
Cl1 Ba1 C8 91.20(6) . 1_465 ?
O2 Ba1 C1 22.80(7) . . ?
O6 Ba1 C1 137.80(7) 1_565 . ?
O4 Ba1 C1 97.32(7) 1_465 . ?
O7 Ba1 C1 115.30(7) 2_675 . ?
O8 Ba1 C1 71.13(6) 1_655 . ?
O3 Ba1 C1 133.09(7) 1_465 . ?
O1 Ba1 C1 23.11(6) . . ?
N1 Ba1 C1 82.29(7) 2_774 . ?
Cl1 Ba1 C1 94.72(5) . . ?
C8 Ba1 C1 118.75(8) 1_465 . ?
O2 Ba1 Ba2 123.13(6) . 2_775 ?
O6 Ba1 Ba2 42.65(4) 1_565 2_775 ?
O4 Ba1 Ba2 135.17(7) 1_465 2_775 ?
O7 Ba1 Ba2 40.59(4) 2_675 2_775 ?
O8 Ba1 Ba2 42.60(4) 1_655 2_775 ?
O3 Ba1 Ba2 113.63(5) 1_465 2_775 ?
O1 Ba1 Ba2 103.97(4) . 2_775 ?
N1 Ba1 Ba2 73.46(5) 2_774 2_775 ?
Cl1 Ba1 Ba2 105.840(5) . 2_775 ?
C8 Ba1 Ba2 123.27(6) 1_465 2_775 ?
C1 Ba1 Ba2 113.28(5) . 2_775 ?
O1 Ba2 O3 139.01(7) . 2_765 ?
O1 Ba2 O5 79.23(6) . . ?
O3 Ba2 O5 80.36(7) 2_765 . ?
O1 Ba2 O7 69.71(6) . 1_655 ?
O3 Ba2 O7 146.45(6) 2_765 1_655 ?
O5 Ba2 O7 130.11(6) . 1_655 ?
O1 Ba2 O5 98.96(6) . 2_765 ?
O3 Ba2 O5 105.02(6) 2_765 2_765 ?
O5 Ba2 O5 66.80(7) . 2_765 ?
O7 Ba2 O5 80.35(6) 1_655 2_765 ?
O1 Ba2 O8 115.16(6) . 2_675 ?
O3 Ba2 O8 82.03(6) 2_765 2_675 ?
O5 Ba2 O8 162.38(6) . 2_675 ?
O7 Ba2 O8 66.84(6) 1_655 2_675 ?
O5 Ba2 O8 117.82(6) 2_765 2_675 ?
O1 Ba2 O6 129.34(6) . 2_765 ?
O3 Ba2 O6 90.51(6) 2_765 2_765 ?
O5 Ba2 O6 106.44(6) . 2_765 ?
O7 Ba2 O6 69.31(6) 1_655 2_765 ?
O5 Ba2 O6 45.75(5) 2_765 2_765 ?
O8 Ba2 O6 73.08(5) 2_675 2_765 ?
O1 Ba2 C9 116.51(7) . 2_765 ?
O3 Ba2 C9 96.82(6) 2_765 2_765 ?
O5 Ba2 C9 85.62(6) . 2_765 ?
O7 Ba2 C9 75.23(6) 1_655 2_765 ?
O5 Ba2 C9 22.81(6) 2_765 2_765 ?
O8 Ba2 C9 95.92(6) 2_675 2_765 ?
O6 Ba2 C9 23.05(6) 2_765 2_765 ?
O1 Ba2 Cl1 79.15(4) . . ?
O3 Ba2 Cl1 73.00(4) 2_765 . ?
O5 Ba2 Cl1 106.17(4) . . ?
O7 Ba2 Cl1 105.11(4) 1_655 . ?
O5 Ba2 Cl1 172.96(4) 2_765 . ?
O8 Ba2 Cl1 68.87(4) 2_675 . ?
O6 Ba2 Cl1 140.10(4) 2_765 . ?
C9 Ba2 Cl1 162.41(5) 2_765 . ?
O1 Ba2 Ba1 110.46(5) . 2_775 ?
O3 Ba2 Ba1 106.82(5) 2_765 2_775 ?
O5 Ba2 Ba1 144.47(4) . 2_775 ?
O7 Ba2 Ba1 40.95(4) 1_655 2_775 ?
O5 Ba2 Ba1 77.81(4) 2_765 2_775 ?
O8 Ba2 Ba1 42.76(4) 2_675 2_775 ?
O6 Ba2 Ba1 40.46(4) 2_765 2_775 ?
C9 Ba2 Ba1 59.20(5) 2_765 2_775 ?
Cl1 Ba2 Ba1 109.213(5) . 2_775 ?
O1 Ba2 Ba1 42.85(4) . . ?
O3 Ba2 Ba1 119.98(4) 2_765 . ?
O5 Ba2 Ba1 114.00(4) . . ?
O7 Ba2 Ba1 65.35(4) 1_655 . ?
O5 Ba2 Ba1 134.73(5) 2_765 . ?
O8 Ba2 Ba1 75.69(4) 2_675 . ?
O6 Ba2 Ba1 132.10(4) 2_765 . ?
C9 Ba2 Ba1 139.90(5) 2_765 . ?
Cl1 Ba2 Ba1 47.023(3) . . ?
Ba1 Ba2 Ba1 92.865(5) 2_775 . ?
O1 Ba2 Ba2 89.10(4) . 2_765 ?
O3 Ba2 Ba2 93.37(5) 2_765 2_765 ?
O5 Ba2 Ba2 33.97(4) . 2_765 ?
O7 Ba2 Ba2 106.15(4) 1_655 2_765 ?
O5 Ba2 Ba2 32.83(4) 2_765 2_765 ?
O8 Ba2 Ba2 147.77(4) 2_675 2_765 ?
O6 Ba2 Ba2 75.09(4) 2_765 2_765 ?
C9 Ba2 Ba2 52.75(5) 2_765 2_765 ?
Cl1 Ba2 Ba2 140.132(6) . 2_765 ?
Ba1 Ba2 Ba2 110.593(5) 2_775 2_765 ?
Ba1 Ba2 Ba2 131.894(6) . 2_765 ?
O1 C1 O2 123.3(3) . . ?
O1 C1 C2 119.5(2) . . ?
O2 C1 C2 117.2(2) . . ?
O1 C1 Ba1 67.11(15) . . ?
O2 C1 Ba1 57.19(14) . . ?
C2 C1 Ba1 167.08(19) . . ?
C3 C2 C7 120.1(2) . . ?
C3 C2 C1 118.2(2) . . ?
C7 C2 C1 121.8(2) . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 N1 120.8(3) . . ?
C3 C4 N1 121.0(3) . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 120.3(3) . . ?
C5 C6 C8 118.7(3) . . ?
C7 C6 C8 121.0(3) . . ?
C2 C7 C6 118.7(3) . . ?
C2 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
O4 C8 O3 123.3(3) . . ?
O4 C8 C6 118.1(3) . . ?
O3 C8 C6 118.6(3) . . ?
O4 C8 Ba1 61.20(16) . 1_645 ?
O3 C8 Ba1 65.61(15) . 1_645 ?
C6 C8 Ba1 159.8(2) . 1_645 ?
O5 C9 O6 123.2(2) . . ?
O5 C9 C10 118.1(2) . . ?
O6 C9 C10 118.6(2) . . ?
O5 C9 Ba2 61.11(14) . 2_765 ?
O6 C9 Ba2 62.60(14) . 2_765 ?
C10 C9 Ba2 170.66(18) . 2_765 ?
C15 C10 C11 119.9(2) . . ?
C15 C10 C9 119.8(2) . . ?
C11 C10 C9 120.2(2) . . ?
C12 C11 C10 119.7(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 N2 118.6(2) . . ?
C11 C12 N2 121.3(2) . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.6(2) . . ?
C13 C14 C16 120.4(2) . . ?
C15 C14 C16 120.0(2) . . ?
C10 C15 C14 120.2(2) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
O7 C16 O8 125.3(2) . . ?
O7 C16 C14 117.0(2) . . ?
O8 C16 C14 117.7(2) . . ?
C4 N1 Ba1 131.5(2) . 2_774 ?
C4 N1 H1A 112(3) . . ?
Ba1 N1 H1A 91(3) 2_774 . ?
C4 N1 H1B 117(2) . . ?
Ba1 N1 H1B 89(3) 2_774 . ?
H1A N1 H1B 112(3) . . ?
C12 N2 H2A 110(3) . . ?
C12 N2 H2B 116(3) . . ?
H2A N2 H2B 108(2) . . ?
C12 N2 H2C 107(4) . . ?
H2A N2 H2C 106(3) . . ?
H2B N2 H2C 109(3) . . ?
C1 O1 Ba2 170.23(19) . . ?
C1 O1 Ba1 89.78(16) . . ?
Ba2 O1 Ba1 99.51(6) . . ?
C1 O2 Ba1 100.01(17) . . ?
C8 O3 Ba2 134.5(2) . 2_765 ?
C8 O3 Ba1 90.78(17) . 1_645 ?
Ba2 O3 Ba1 117.94(7) 2_765 1_645 ?
C8 O4 Ba1 95.36(19) . 1_645 ?
C9 O5 Ba2 133.95(18) . . ?
C9 O5 Ba2 96.07(16) . 2_765 ?
Ba2 O5 Ba2 113.20(7) . 2_765 ?
C9 O6 Ba1 136.38(18) . 1_545 ?
C9 O6 Ba2 94.35(16) . 2_765 ?
Ba1 O6 Ba2 96.89(6) 1_545 2_765 ?
C16 O7 Ba2 124.49(18) . 1_455 ?
C16 O7 Ba1 136.37(18) . 2_675 ?
Ba2 O7 Ba1 98.46(6) 1_455 2_675 ?
C16 O8 Ba2 113.84(16) . 2_675 ?
C16 O8 Ba1 118.10(17) . 1_455 ?
Ba2 O8 Ba1 94.63(5) 2_675 1_455 ?
Ba1 Cl1 Ba1 180.0 2_675 . ?
Ba1 Cl1 Ba2 96.295(4) 2_675 . ?
Ba1 Cl1 Ba2 83.704(4) . . ?
Ba1 Cl1 Ba2 83.704(4) 2_675 2_675 ?
Ba1 Cl1 Ba2 96.296(4) . 2_675 ?
Ba2 Cl1 Ba2 180.0 . 2_675 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 172.9(3) . . . . ?
O2 C1 C2 C3 -8.3(4) . . . . ?
Ba1 C1 C2 C3 -69.4(9) . . . . ?
O1 C1 C2 C7 -7.9(4) . . . . ?
O2 C1 C2 C7 170.8(3) . . . . ?
Ba1 C1 C2 C7 109.8(8) . . . . ?
C7 C2 C3 C4 0.8(4) . . . . ?
C1 C2 C3 C4 179.9(3) . . . . ?
C2 C3 C4 C5 -2.8(4) . . . . ?
C2 C3 C4 N1 -179.6(3) . . . . ?
C3 C4 C5 C6 2.8(5) . . . . ?
N1 C4 C5 C6 179.6(3) . . . . ?
C4 C5 C6 C7 -0.7(5) . . . . ?
C4 C5 C6 C8 -180.0(3) . . . . ?
C3 C2 C7 C6 1.3(4) . . . . ?
C1 C2 C7 C6 -177.8(3) . . . . ?
C5 C6 C7 C2 -1.3(4) . . . . ?
C8 C6 C7 C2 177.9(3) . . . . ?
C5 C6 C8 O4 6.2(5) . . . . ?
C7 C6 C8 O4 -173.0(3) . . . . ?
C5 C6 C8 O3 -174.3(3) . . . . ?
C7 C6 C8 O3 6.5(4) . . . . ?
C5 C6 C8 Ba1 88.8(6) . . . 1_645 ?
C7 C6 C8 Ba1 -90.4(6) . . . 1_645 ?
O5 C9 C10 C15 -32.0(4) . . . . ?
O6 C9 C10 C15 150.0(3) . . . . ?
O5 C9 C10 C11 144.2(3) . . . . ?
O6 C9 C10 C11 -33.7(4) . . . . ?
C15 C10 C11 C12 3.4(4) . . . . ?
C9 C10 C11 C12 -172.9(3) . . . . ?
C10 C11 C12 C13 -1.3(4) . . . . ?
C10 C11 C12 N2 174.9(3) . . . . ?
C11 C12 C13 C14 -2.2(4) . . . . ?
N2 C12 C13 C14 -178.5(3) . . . . ?
C12 C13 C14 C15 3.7(4) . . . . ?
C12 C13 C14 C16 -177.1(3) . . . . ?
C11 C10 C15 C14 -1.9(4) . . . . ?
C9 C10 C15 C14 174.3(3) . . . . ?
C13 C14 C15 C10 -1.6(4) . . . . ?
C16 C14 C15 C10 179.2(3) . . . . ?
C13 C14 C16 O7 160.3(3) . . . . ?
C15 C14 C16 O7 -20.5(4) . . . . ?
C13 C14 C16 O8 -19.6(4) . . . . ?
C15 C14 C16 O8 159.6(3) . . . . ?
C5 C4 N1 Ba1 -83.8(3) . . . 2_774 ?
C3 C4 N1 Ba1 93.0(3) . . . 2_774 ?
O2 C1 O1 Ba1 -11.1(3) . . . . ?
C2 C1 O1 Ba1 167.6(2) . . . . ?
O1 C1 O2 Ba1 12.1(3) . . . . ?
C2 C1 O2 Ba1 -166.5(2) . . . . ?
O4 C8 O3 Ba2 -110.5(3) . . . 2_765 ?
C6 C8 O3 Ba2 70.0(4) . . . 2_765 ?
Ba1 C8 O3 Ba2 -132.1(2) 1_645 . . 2_765 ?
O4 C8 O3 Ba1 21.6(3) . . . 1_645 ?
C6 C8 O3 Ba1 -157.9(3) . . . 1_645 ?
O3 C8 O4 Ba1 -22.5(4) . . . 1_645 ?
C6 C8 O4 Ba1 157.0(2) . . . 1_645 ?
O6 C9 O5 Ba2 139.2(2) . . . . ?
C10 C9 O5 Ba2 -38.6(4) . . . . ?
Ba2 C9 O5 Ba2 130.8(2) 2_765 . . . ?
O6 C9 O5 Ba2 8.4(3) . . . 2_765 ?
C10 C9 O5 Ba2 -169.4(2) . . . 2_765 ?
O5 C9 O6 Ba1 96.4(3) . . . 1_545 ?
C10 C9 O6 Ba1 -85.8(3) . . . 1_545 ?
Ba2 C9 O6 Ba1 104.7(2) 2_765 . . 1_545 ?
O5 C9 O6 Ba2 -8.3(3) . . . 2_765 ?
C10 C9 O6 Ba2 169.5(2) . . . 2_765 ?
O8 C16 O7 Ba2 85.8(3) . . . 1_455 ?
C14 C16 O7 Ba2 -94.1(3) . . . 1_455 ?
O8 C16 O7 Ba1 -82.6(4) . . . 2_675 ?
C14 C16 O7 Ba1 97.5(3) . . . 2_675 ?
O7 C16 O8 Ba2 49.8(3) . . . 2_675 ?
C14 C16 O8 Ba2 -130.3(2) . . . 2_675 ?
O7 C16 O8 Ba1 -59.8(3) . . . 1_455 ?
C14 C16 O8 Ba1 120.1(2) . . . 1_455 ?

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
_geom_hbond_publ_flag
N1 H1A O6 0.839(17) 2.25(3) 2.864(3) 130(3) 2_764 yes
N1 H1B O8 0.841(17) 2.33(3) 2.981(3) 134(3) 2_674 yes
N2 H2A O2 0.859(17) 2.12(3) 2.828(4) 139(3) 2_674 yes
N2 H2B O4 0.850(17) 2.17(2) 2.939(4) 151(3) 2_764 yes
N2 H2C N2 0.862(18) 2.03(2) 2.885(7) 172(4) 2_674 yes

_refine_diff_density_max         0.801
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.117

