# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_li0203
_database_code_depnum_ccdc_archive 'CCDC 1865464'
loop_
_audit_author_name
_audit_author_address
'Felix Engelhardt'
;Otto-von-Guericke Universt?t
Germany
;
_audit_update_record             
;
2018-09-03 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H16 Ba N6 O11'
_chemical_formula_sum            'C12 H16 Ba N6 O11'
_chemical_formula_weight         557.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.0946(3)
_cell_length_b                   8.3205(4)
_cell_length_c                   15.0306(7)
_cell_angle_alpha                85.940(4)
_cell_angle_beta                 84.382(4)
_cell_angle_gamma                83.417(3)
_cell_volume                     875.59(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    10006
_cell_measurement_theta_min      2.469
_cell_measurement_theta_max      29.146

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_F_000             548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.347
_shelx_estimated_absorpt_T_min   0.592
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5828
_exptl_absorpt_correction_T_max  0.9086
_exptl_absorpt_process_details   'X-Area and X-Red (STOE & Cie, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            8147
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.469
_diffrn_reflns_theta_max         26.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3800
_reflns_number_gt                3466
_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       'X-Area (STOE & Cie, 2002)'
_computing_cell_refinement       'X-Area (STOE & Cie, 2002)'
_computing_data_reduction        'X-Area and X-Red (STOE & Cie, 2002)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1997)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0311P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0034(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3800
_refine_ls_number_parameters     292
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0225
_refine_ls_wR_factor_ref         0.0535
_refine_ls_wR_factor_gt          0.0525
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.037
_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
C1 C 0.9641(4) 0.6081(3) 0.33895(18) 0.0162(5) Uani 1 1 d . . . . .
C2 C 1.0204(4) 0.4674(3) 0.28721(18) 0.0161(5) Uani 1 1 d . . . . .
C3 C 1.0132(4) 0.7671(3) 0.30508(18) 0.0168(5) Uani 1 1 d . . . . .
C4 C 1.1703(4) 0.6449(3) 0.17037(19) 0.0201(5) Uani 1 1 d . . . . .
C5 C 1.2160(5) 0.3512(3) 0.1607(2) 0.0301(7) Uani 1 1 d . . . . .
H3 H 1.314711 0.381984 0.114432 0.036 Uiso 1 1 calc R U . . .
H2 H 1.115980 0.306461 0.132706 0.036 Uiso 1 1 calc R U . . .
H1 H 1.272470 0.269483 0.203352 0.036 Uiso 1 1 calc R U . . .
C6 C 1.1419(4) 0.9368(3) 0.1779(2) 0.0272(6) Uani 1 1 d . . . . .
H4 H 1.108982 0.945096 0.115823 0.033 Uiso 1 1 calc R U . . .
H5 H 1.277247 0.949861 0.178830 0.033 Uiso 1 1 calc R U . . .
H6 H 1.064715 1.021943 0.211265 0.033 Uiso 1 1 calc R U . . .
C7 C 0.4349(4) 0.1726(3) 0.72485(18) 0.0168(5) Uani 1 1 d . . . . .
C8 C 0.3800(4) 0.0216(3) 0.76539(18) 0.0162(5) Uani 1 1 d . . . . .
C9 C 0.4096(4) 0.3182(3) 0.77295(18) 0.0178(5) Uani 1 1 d . . . . .
C10 C 0.2916(4) 0.1562(3) 0.90569(19) 0.0220(6) Uani 1 1 d . . . . .
C11 C 0.2945(5) -0.1339(3) 0.9062(2) 0.0278(6) Uani 1 1 d . . . . .
H7 H 0.385233 -0.156075 0.951857 0.033 Uiso 1 1 calc R U . . .
H9 H 0.313359 -0.221455 0.864851 0.033 Uiso 1 1 calc R U . . .
H8 H 0.164192 -0.127303 0.935240 0.033 Uiso 1 1 calc R U . . .
C12 C 0.2752(5) 0.4482(4) 0.9103(2) 0.0309(7) Uani 1 1 d . . . . .
H11 H 0.163302 0.435683 0.952840 0.037 Uiso 1 1 calc R U . . .
H12 H 0.248031 0.542548 0.868839 0.037 Uiso 1 1 calc R U . . .
H10 H 0.383896 0.464013 0.942989 0.037 Uiso 1 1 calc R U . . .
N1 N 0.8629(3) 0.6094(3) 0.41883(16) 0.0185(4) Uani 1 1 d . . . . .
N2 N 1.1331(3) 0.4950(3) 0.20814(16) 0.0198(5) Uani 1 1 d . . . . .
N3 N 1.1042(3) 0.7773(3) 0.21964(16) 0.0182(5) Uani 1 1 d . . . . .
N4 N 0.5160(3) 0.1814(3) 0.63723(15) 0.0188(5) Uani 1 1 d . . . . .
N5 N 0.3253(3) 0.0200(3) 0.85651(15) 0.0185(5) Uani 1 1 d . . . . .
N6 N 0.3208(4) 0.3014(3) 0.85934(16) 0.0206(5) Uani 1 1 d . . . . .
O1 O 0.8002(3) 0.4812(2) 0.45472(13) 0.0210(4) Uani 1 1 d . . . . .
O2 O 0.9801(3) 0.3300(2) 0.30843(13) 0.0214(4) Uani 1 1 d . . . . .
O3 O 0.9725(3) 0.8913(2) 0.34608(15) 0.0247(4) Uani 1 1 d . . . . .
O4 O 1.2560(3) 0.6613(3) 0.09714(14) 0.0306(5) Uani 1 1 d . . . . .
O5 O 0.6233(3) 0.2850(3) 0.61049(16) 0.0351(5) Uani 1 1 d . . . . .
O6 O 0.4913(3) 0.0798(3) 0.58443(14) 0.0260(4) Uani 1 1 d . . . . .
O7 O 0.3864(3) -0.1061(2) 0.72755(14) 0.0247(4) Uani 1 1 d . . . . .
O8 O 0.4484(3) 0.4530(2) 0.74435(14) 0.0271(5) Uani 1 1 d . . . . .
O9 O 0.2361(4) 0.1487(3) 0.98425(15) 0.0358(6) Uani 1 1 d . . . . .
O10 O 0.4172(3) 0.3589(2) 0.40459(14) 0.0212(4) Uani 1 1 d D . . . .
H13 H 0.456(6) 0.432(4) 0.360(2) 0.045(12) Uiso 1 1 d D . . . .
H14 H 0.350(5) 0.420(5) 0.448(2) 0.049(12) Uiso 1 1 d D . . . .
O11 O 1.1422(3) 0.1321(2) 0.46723(13) 0.0194(4) Uani 1 1 d D . . . .
H16 H 1.157(7) 0.199(5) 0.514(2) 0.068(15) Uiso 1 1 d D . . . .
H15 H 1.226(5) 0.173(5) 0.422(2) 0.054(13) Uiso 1 1 d D . . . .
BA Ba 0.75625(2) 0.16025(2) 0.42899(2) 0.01377(6) Uani 1 1 d . . . . .


_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
C1 N1 1.337(3) . ?
C1 C2 1.448(4) . ?
C1 C3 1.452(4) . ?
C2 O2 1.223(3) . ?
C2 N2 1.386(3) . ?
C3 O3 1.232(3) . ?
C3 N3 1.381(3) . ?
C4 O4 1.211(3) . ?
C4 N2 1.376(3) . ?
C4 N3 1.383(4) . ?
C5 N2 1.470(3) . ?
C6 N3 1.469(3) . ?
C7 N4 1.385(3) . ?
C7 C8 1.435(4) . ?
C7 C9 1.439(4) . ?
C8 O7 1.234(3) . ?
C8 N5 1.386(3) . ?
C9 O8 1.224(3) . ?
C9 N6 1.392(3) . ?
C10 O9 1.207(4) . ?
C10 N6 1.378(4) . ?
C10 N5 1.382(3) . ?
C11 N5 1.464(3) . ?
C12 N6 1.475(3) . ?
N1 O1 1.267(3) . ?
N4 O5 1.235(3) . ?
N4 O6 1.238(3) . ?
O1 BA 2.7820(19) . ?
O2 BA 2.7185(19) . ?
O3 BA 2.8545(19) 1_565 ?
O5 BA 3.014(2) . ?
O6 BA 2.837(2) 2_656 ?
O6 BA 2.941(2) . ?
O7 BA 2.736(2) 2_656 ?
O10 BA 2.7980(19) . ?
O11 BA 2.833(2) . ?
O11 BA 2.8548(19) 2_756 ?
BA O7 2.736(2) 2_656 ?
BA O6 2.837(2) 2_656 ?
BA O3 2.8545(19) 1_545 ?
BA O11 2.8548(19) 2_756 ?
BA BA 4.7068(4) 2_756 ?

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
N1 C1 C2 125.9(2) . . ?
N1 C1 C3 113.3(2) . . ?
C2 C1 C3 120.8(2) . . ?
O2 C2 N2 119.0(2) . . ?
O2 C2 C1 125.7(2) . . ?
N2 C2 C1 115.3(2) . . ?
O3 C3 N3 119.3(2) . . ?
O3 C3 C1 124.2(2) . . ?
N3 C3 C1 116.4(2) . . ?
O4 C4 N2 122.0(3) . . ?
O4 C4 N3 121.1(2) . . ?
N2 C4 N3 117.0(2) . . ?
N4 C7 C8 120.2(2) . . ?
N4 C7 C9 117.9(2) . . ?
C8 C7 C9 121.9(2) . . ?
O7 C8 N5 118.2(2) . . ?
O7 C8 C7 126.0(3) . . ?
N5 C8 C7 115.7(2) . . ?
O8 C9 N6 118.2(2) . . ?
O8 C9 C7 127.0(3) . . ?
N6 C9 C7 114.6(2) . . ?
O9 C10 N6 122.0(3) . . ?
O9 C10 N5 121.9(3) . . ?
N6 C10 N5 116.1(2) . . ?
O1 N1 C1 120.6(2) . . ?
C4 N2 C2 125.3(2) . . ?
C4 N2 C5 118.0(2) . . ?
C2 N2 C5 116.6(2) . . ?
C3 N3 C4 124.2(2) . . ?
C3 N3 C6 119.3(2) . . ?
C4 N3 C6 116.4(2) . . ?
O5 N4 O6 117.7(2) . . ?
O5 N4 C7 121.4(2) . . ?
O6 N4 C7 120.8(2) . . ?
C10 N5 C8 124.6(2) . . ?
C10 N5 C11 115.8(2) . . ?
C8 N5 C11 119.5(2) . . ?
C10 N6 C9 125.3(2) . . ?
C10 N6 C12 116.4(2) . . ?
C9 N6 C12 117.9(2) . . ?
N1 O1 BA 144.77(16) . . ?
C2 O2 BA 142.07(17) . . ?
C3 O3 BA 161.19(19) . 1_565 ?
N4 O5 BA 98.43(17) . . ?
N4 O6 BA 138.56(17) . 2_656 ?
N4 O6 BA 102.04(16) . . ?
BA O6 BA 119.02(7) 2_656 . ?
C8 O7 BA 129.17(17) . 2_656 ?
BA O11 BA 111.71(6) . 2_756 ?
O2 BA O7 79.07(6) . 2_656 ?
O2 BA O1 59.79(6) . . ?
O7 BA O1 115.88(6) 2_656 . ?
O2 BA O10 95.95(6) . . ?
O7 BA O10 68.45(6) 2_656 . ?
O1 BA O10 69.56(6) . . ?
O2 BA O11 66.52(6) . . ?
O7 BA O11 128.26(6) 2_656 . ?
O1 BA O11 78.99(6) . . ?
O10 BA O11 148.55(6) . . ?
O2 BA O6 134.21(6) . 2_656 ?
O7 BA O6 56.89(6) 2_656 2_656 ?
O1 BA O6 148.59(6) . 2_656 ?
O10 BA O6 80.18(6) . 2_656 ?
O11 BA O6 130.96(6) . 2_656 ?
O2 BA O3 82.07(6) . 1_545 ?
O7 BA O3 69.38(6) 2_656 1_545 ?
O1 BA O3 137.62(6) . 1_545 ?
O10 BA O3 137.35(6) . 1_545 ?
O11 BA O3 68.62(6) . 1_545 ?
O6 BA O3 71.88(6) 2_656 1_545 ?
O2 BA O11 128.79(6) . 2_756 ?
O7 BA O11 112.78(6) 2_656 2_756 ?
O1 BA O11 131.19(6) . 2_756 ?
O10 BA O11 135.19(6) . 2_756 ?
O11 BA O11 68.29(6) . 2_756 ?
O6 BA O11 67.23(6) 2_656 2_756 ?
O3 BA O11 59.74(6) 1_545 2_756 ?
O2 BA O6 161.36(6) . . ?
O7 BA O6 110.98(6) 2_656 . ?
O1 BA O6 101.61(6) . . ?
O10 BA O6 74.53(6) . . ?
O11 BA O6 113.73(6) . . ?
O6 BA O6 60.98(7) 2_656 . ?
O3 BA O6 115.89(6) 1_545 . ?
O11 BA O6 63.18(6) 2_756 . ?
O2 BA O5 120.90(6) . . ?
O7 BA O5 140.01(7) 2_656 . ?
O1 BA O5 62.49(6) . . ?
O10 BA O5 74.86(6) . . ?
O11 BA O5 91.55(6) . . ?
O6 BA O5 102.24(6) 2_656 . ?
O3 BA O5 141.63(6) 1_545 . ?
O11 BA O5 82.70(6) 2_756 . ?
O6 BA O5 41.61(6) . . ?
O2 BA BA 98.06(4) . 2_756 ?
O7 BA BA 127.41(4) 2_656 2_756 ?
O1 BA BA 106.53(4) . 2_756 ?
O10 BA BA 160.68(4) . 2_756 ?
O11 BA BA 34.30(4) . 2_756 ?
O6 BA BA 99.19(4) 2_656 2_756 ?
O3 BA BA 58.33(5) 1_545 2_756 ?
O11 BA BA 34.00(4) 2_756 2_756 ?
O6 BA BA 88.20(4) . 2_756 ?
O5 BA BA 86.52(5) . 2_756 ?

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
N1 C1 C2 O2 1.6(5) . . . . ?
C3 C1 C2 O2 -177.2(3) . . . . ?
N1 C1 C2 N2 -176.9(3) . . . . ?
C3 C1 C2 N2 4.2(4) . . . . ?
N1 C1 C3 O3 2.2(4) . . . . ?
C2 C1 C3 O3 -178.8(3) . . . . ?
N1 C1 C3 N3 -174.9(2) . . . . ?
C2 C1 C3 N3 4.1(4) . . . . ?
N4 C7 C8 O7 -4.9(4) . . . . ?
C9 C7 C8 O7 175.5(3) . . . . ?
N4 C7 C8 N5 171.3(2) . . . . ?
C9 C7 C8 N5 -8.2(4) . . . . ?
N4 C7 C9 O8 1.8(4) . . . . ?
C8 C7 C9 O8 -178.7(3) . . . . ?
N4 C7 C9 N6 177.7(2) . . . . ?
C8 C7 C9 N6 -2.7(4) . . . . ?
C2 C1 N1 O1 -2.9(4) . . . . ?
C3 C1 N1 O1 176.0(2) . . . . ?
O4 C4 N2 C2 -173.3(3) . . . . ?
N3 C4 N2 C2 6.3(4) . . . . ?
O4 C4 N2 C5 5.6(4) . . . . ?
N3 C4 N2 C5 -174.8(3) . . . . ?
O2 C2 N2 C4 171.5(3) . . . . ?
C1 C2 N2 C4 -9.8(4) . . . . ?
O2 C2 N2 C5 -7.3(4) . . . . ?
C1 C2 N2 C5 171.3(3) . . . . ?
O3 C3 N3 C4 174.5(3) . . . . ?
C1 C3 N3 C4 -8.2(4) . . . . ?
O3 C3 N3 C6 -2.9(4) . . . . ?
C1 C3 N3 C6 174.3(2) . . . . ?
O4 C4 N3 C3 -176.9(3) . . . . ?
N2 C4 N3 C3 3.5(4) . . . . ?
O4 C4 N3 C6 0.6(4) . . . . ?
N2 C4 N3 C6 -179.0(2) . . . . ?
C8 C7 N4 O5 -153.9(3) . . . . ?
C9 C7 N4 O5 25.6(4) . . . . ?
C8 C7 N4 O6 22.1(4) . . . . ?
C9 C7 N4 O6 -158.3(2) . . . . ?
O9 C10 N5 C8 176.7(3) . . . . ?
N6 C10 N5 C8 -1.9(4) . . . . ?
O9 C10 N5 C11 -1.6(4) . . . . ?
N6 C10 N5 C11 179.8(3) . . . . ?
O7 C8 N5 C10 -172.6(3) . . . . ?
C7 C8 N5 C10 10.9(4) . . . . ?
O7 C8 N5 C11 5.7(4) . . . . ?
C7 C8 N5 C11 -170.9(3) . . . . ?
O9 C10 N6 C9 170.3(3) . . . . ?
N5 C10 N6 C9 -11.2(4) . . . . ?
O9 C10 N6 C12 -1.8(5) . . . . ?
N5 C10 N6 C12 176.8(3) . . . . ?
O8 C9 N6 C10 -170.6(3) . . . . ?
C7 C9 N6 C10 13.1(4) . . . . ?
O8 C9 N6 C12 1.3(4) . . . . ?
C7 C9 N6 C12 -175.0(3) . . . . ?
C1 N1 O1 BA -7.4(4) . . . . ?
N2 C2 O2 BA -171.19(19) . . . . ?
C1 C2 O2 BA 10.3(5) . . . . ?
N3 C3 O3 BA 108.4(5) . . . 1_565 ?
C1 C3 O3 BA -68.6(7) . . . 1_565 ?
O6 N4 O5 BA -4.5(2) . . . . ?
C7 N4 O5 BA 171.63(19) . . . . ?
O5 N4 O6 BA -167.67(19) . . . 2_656 ?
C7 N4 O6 BA 16.1(4) . . . 2_656 ?
O5 N4 O6 BA 4.7(3) . . . . ?
C7 N4 O6 BA -171.49(19) . . . . ?
N5 C8 O7 BA 132.7(2) . . . 2_656 ?
C7 C8 O7 BA -51.1(4) . . . 2_656 ?

_refine_diff_density_max         0.529
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.095



####################################################################### 
# 
# 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_li0300
_database_code_depnum_ccdc_archive 'CCDC 2111884'
loop_
_audit_author_name
_audit_author_address
'Phil Liebing'
;Otto von Guericke Universitaet Magdeburg
Germany
;
_audit_update_record             
;
2021-09-25 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_audit_creation_date             2019-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H12 Mg O6, 2(C6 H6 N3 O4)'
_chemical_formula_sum            'C12 H24 Mg N6 O14'
_chemical_formula_weight         500.68
_chemical_melting_point          ?
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'
Mg Mg 0.0486 0.0363 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1355(7)
_cell_length_b                   8.2367(8)
_cell_length_c                   9.7745(9)
_cell_angle_alpha                93.769(7)
_cell_angle_beta                 102.940(7)
_cell_angle_gamma                112.708(7)
_cell_volume                     509.03(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4579
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      25.993
_cell_measurement_theta_min      2.169
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             262
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4579
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_min         2.169
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1833
_reflns_number_total             1994
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area 1.86 (STOE, 12/2018)'
_computing_data_collection       'X-Area 1.86 (STOE, 12/2018)'
_computing_data_reduction        'X-Area 1.86 (STOE, 12/2018)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.092(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1994
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.048
_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)+(0.0773P)²+0.1234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1192
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O5-H5D = O5-H5E = O6-H6D = O6-H6E = O7-H7A = O7-H7B
 0.84 with sigma of 0.02
3.a Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mg1 Mg 0.500000 1.000000 1.000000 0.0241(2) Uani 1 2 d S T P . .
O5 O 0.52326(19) 0.76796(15) 1.03493(12) 0.0317(3) Uani 1 1 d D . . . .
H5D H 0.563(3) 0.738(3) 1.1148(19) 0.048 Uiso 1 1 d DR . . . .
H5E H 0.492(3) 0.683(3) 0.968(2) 0.048 Uiso 1 1 d DR . . . .
O6 O 0.34816(18) 0.88986(14) 0.78724(11) 0.0288(3) Uani 1 1 d D . . . .
H6D H 0.329(3) 0.955(3) 0.726(2) 0.043 Uiso 1 1 d DR . . . .
H6E H 0.343(3) 0.795(2) 0.743(2) 0.043 Uiso 1 1 d DR . . . .
O7 O 0.20866(17) 0.90958(15) 1.04951(12) 0.0289(3) Uani 1 1 d D . . . .
H7A H 0.188(3) 0.990(3) 1.098(2) 0.043 Uiso 1 1 d DR . . . .
H7B H 0.102(3) 0.865(3) 0.9746(18) 0.043 Uiso 1 1 d DR . . . .
O1 O 0.40336(19) 0.49298(15) 0.82600(11) 0.0330(3) Uani 1 1 d . . . . .
O2 O 0.32810(18) 0.18677(14) 0.66063(11) 0.0301(3) Uani 1 1 d . . . . .
O3 O 0.22087(19) 0.67122(14) 0.48060(12) 0.0326(3) Uani 1 1 d . . . . .
O4 O 0.13459(17) 0.18409(14) 0.18691(11) 0.0282(3) Uani 1 1 d . . . . .
N1 N 0.3459(2) 0.54854(17) 0.71271(13) 0.0269(3) Uani 1 1 d . . . . .
N2 N 0.2209(2) 0.18393(16) 0.42388(13) 0.0250(3) Uani 1 1 d . . . . .
N3 N 0.17688(19) 0.42849(16) 0.33204(13) 0.0249(3) Uani 1 1 d . . . . .
C1 C 0.2886(2) 0.44365(19) 0.58686(16) 0.0245(3) Uani 1 1 d . . . . .
C2 C 0.2836(2) 0.2659(2) 0.56594(16) 0.0240(3) Uani 1 1 d . . . . .
C3 C 0.2271(2) 0.52524(19) 0.46773(16) 0.0254(4) Uani 1 1 d . . . . .
C4 C 0.1758(2) 0.26188(19) 0.30823(16) 0.0236(3) Uani 1 1 d . . . . .
C5 C 0.2116(3) 0.0028(2) 0.39456(18) 0.0308(4) Uani 1 1 d . . . . .
H5A H 0.091023 -0.067281 0.312779 0.046 Uiso 1 1 calc GR . . . .
H5B H 0.195379 -0.055012 0.478228 0.046 Uiso 1 1 calc GR . . . .
H5C H 0.342190 0.010354 0.373159 0.046 Uiso 1 1 calc GR . . . .
C6 C 0.1266(3) 0.5085(2) 0.20664(17) 0.0310(4) Uani 1 1 d . . . . .
H6A H 0.197627 0.486730 0.137035 0.046 Uiso 1 1 calc GR . . . .
H6B H 0.174907 0.637387 0.235524 0.046 Uiso 1 1 calc GR . . . .
H6C H -0.026340 0.454673 0.163670 0.046 Uiso 1 1 calc GR . . . .


_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
Mg1 O5 2.0254(11) . ?
Mg1 O5 2.0254(11) 2_677 ?
Mg1 O6 2.0750(11) . ?
Mg1 O6 2.0750(11) 2_677 ?
Mg1 O7 2.1007(11) 2_677 ?
Mg1 O7 2.1008(11) . ?
O1 N1 1.2696(17) . ?
O2 C2 1.2205(19) . ?
O3 C3 1.2196(18) . ?
O4 C4 1.2254(18) . ?
N1 C1 1.3376(19) . ?
N2 C2 1.3963(19) . ?
N2 C4 1.373(2) . ?
N2 C5 1.4731(18) . ?
N3 C3 1.3965(19) . ?
N3 C4 1.3735(19) . ?
N3 C6 1.4686(19) . ?
C1 C2 1.450(2) . ?
C1 C3 1.450(2) . ?

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
O5 Mg1 O5 180.00(7) . 2_677 ?
O5 Mg1 O6 89.70(5) 2_677 2_677 ?
O5 Mg1 O6 90.30(5) . 2_677 ?
O5 Mg1 O6 90.30(4) 2_677 . ?
O5 Mg1 O6 89.70(5) . . ?
O5 Mg1 O7 90.32(5) 2_677 2_677 ?
O5 Mg1 O7 89.68(5) . 2_677 ?
O5 Mg1 O7 89.67(5) 2_677 . ?
O5 Mg1 O7 90.33(5) . . ?
O6 Mg1 O6 180.00(6) . 2_677 ?
O6 Mg1 O7 89.45(4) 2_677 . ?
O6 Mg1 O7 89.45(4) . 2_677 ?
O6 Mg1 O7 90.55(4) 2_677 2_677 ?
O6 Mg1 O7 90.55(4) . . ?
O7 Mg1 O7 180.0 2_677 . ?
O1 N1 C1 119.25(13) . . ?
C2 N2 C5 117.87(13) . . ?
C4 N2 C2 125.09(12) . . ?
C4 N2 C5 116.97(12) . . ?
C3 N3 C6 119.13(12) . . ?
C4 N3 C3 123.55(13) . . ?
C4 N3 C6 117.31(13) . . ?
N1 C1 C2 125.61(14) . . ?
N1 C1 C3 112.80(13) . . ?
C3 C1 C2 121.59(13) . . ?
O2 C2 N2 119.69(13) . . ?
O2 C2 C1 125.44(14) . . ?
N2 C2 C1 114.88(13) . . ?
O3 C3 N3 119.87(14) . . ?
O3 C3 C1 123.80(13) . . ?
N3 C3 C1 116.33(12) . . ?
O4 C4 N2 120.72(13) . . ?
O4 C4 N3 120.95(14) . . ?
N2 C4 N3 118.33(13) . . ?

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
O5 H5D O1 0.854(16) 2.11(2) 2.7705(15) 134(2) 2_667 yes
O5 H5D O2 0.854(16) 2.119(18) 2.8730(16) 147(2) 2_667 yes
O5 H5E O1 0.849(16) 1.826(16) 2.6731(16) 175(2) . yes
O6 H6D O2 0.850(16) 2.056(17) 2.8498(15) 155(2) 1_565 yes
O6 H6E N1 0.855(16) 2.036(17) 2.8505(17) 159(2) . yes
O7 H7A O4 0.866(15) 1.973(16) 2.8349(15) 173(2) 1_566 yes
O7 H7B O4 0.864(16) 1.925(16) 2.7760(16) 168(2) 2_566 yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_li0426
_database_code_depnum_ccdc_archive 'CCDC 2111883'
loop_
_audit_author_name
_audit_author_address
'Phil Liebing'
;Otto von Guericke Universitaet Magdeburg
Germany
;
_audit_update_record             
;
2021-09-25 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_audit_creation_date             2020-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H6 N3 O4, H3 O'
_chemical_formula_sum            'C6 H9 N3 O5'
_chemical_formula_weight         203.16
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   14.9362(5)
_cell_length_b                   4.52010(10)
_cell_length_c                   25.0667(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1692.33(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14231
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      25.999
_cell_measurement_theta_min      2.727
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.918
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14231
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.727
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_full    0.940
_reflns_Friedel_fraction_max     0.937
_reflns_number_gt                2805
_reflns_number_total             3245
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area (STOE & Cie, 2018/12)'
_computing_data_collection       'X-Area (STOE & Cie, 2018/12)'
_computing_data_reduction        'X-Area and X-Red (STOE & Cie, 2018/12)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 1122 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3245
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.080
_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)+(0.0557P)²+1.6197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1319
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H,H) groups
2. Restrained distances
 O9-H9A \\sim O9-H9B \\sim O9-H9C
 with sigma of 0.005
 O10-H10A \\sim O10-H10B \\sim O10-H10C
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(N1B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O1B) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(N4B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O5B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(O1B)=Sof(N1B)=1-FVAR(1)
 Sof(O1A)=Sof(N1A)=FVAR(1)
 Sof(O5B)=Sof(N4B)=1-FVAR(2)
 Sof(O5A)=Sof(N4A)=FVAR(2)
5.a Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O2 O 0.0661(2) 0.4616(9) 0.38879(16) 0.0353(9) Uani 1 1 d . . . . .
O3 O 0.3586(2) 0.8129(9) 0.42506(17) 0.0323(9) Uani 1 1 d . . . . .
O4 O 0.1958(3) 1.1683(9) 0.28795(16) 0.0336(9) Uani 1 1 d . . . . .
O6 O 0.6945(2) -0.0132(9) 0.61586(16) 0.0336(9) Uani 1 1 d . . . . .
O7 O 0.4004(3) 0.3194(9) 0.57666(16) 0.0318(9) Uani 1 1 d . . . . .
O8 O 0.5596(3) 0.6994(8) 0.71412(16) 0.0310(9) Uani 1 1 d . . . . .
O9 O 0.2744(3) 0.8880(11) 0.53702(19) 0.0485(11) Uani 1 1 d D . . . .
H9A H 0.240(5) 1.015(16) 0.504(3) 0.073 Uiso 1 1 d DR . . . .
H9B H 0.301(5) 0.732(15) 0.505(3) 0.073 Uiso 1 1 d DR . . . .
H9C H 0.332(4) 1.016(16) 0.556(3) 0.073 Uiso 1 1 d DR . . . .
O10 O 0.4860(3) 0.3980(10) 0.46734(19) 0.0505(12) Uani 1 1 d D . . . .
H10A H 0.527(5) 0.263(16) 0.434(3) 0.076 Uiso 1 1 d DR . . . .
H10B H 0.438(5) 0.543(16) 0.440(3) 0.076 Uiso 1 1 d DR . . . .
H10C H 0.538(4) 0.553(16) 0.491(3) 0.076 Uiso 1 1 d DR . . . .
N2 N 0.1300(3) 0.8210(10) 0.33992(18) 0.0276(9) Uani 1 1 d . . . . .
N3 N 0.2793(3) 0.9734(9) 0.35399(17) 0.0263(9) Uani 1 1 d . . . . .
N5 N 0.6273(3) 0.3437(10) 0.66421(18) 0.0264(9) Uani 1 1 d . . . . .
N6 N 0.4784(3) 0.4885(9) 0.64789(16) 0.0242(9) Uani 1 1 d . . . . .
C1 C 0.2146(3) 0.6074(11) 0.4120(2) 0.0261(11) Uani 1 1 d . . . . .
C2 C 0.1322(3) 0.6164(11) 0.3814(2) 0.0271(11) Uani 1 1 d . . . . .
C3 C 0.2892(4) 0.8016(12) 0.3998(2) 0.0269(11) Uani 1 1 d . . . . .
C4 C 0.2007(3) 1.0008(11) 0.3248(2) 0.0256(11) Uani 1 1 d . . . . .
C5 C 0.0473(4) 0.8439(14) 0.3089(2) 0.0376(13) Uani 1 1 d . . . . .
H5A H 0.044145 1.039329 0.292084 0.056 Uiso 1 1 calc GR . . . .
H5B H -0.004278 0.817358 0.332598 0.056 Uiso 1 1 calc GR . . . .
H5C H 0.046664 0.690463 0.281305 0.056 Uiso 1 1 calc GR . . . .
C6 C 0.3547(3) 1.1547(12) 0.3355(2) 0.0291(11) Uani 1 1 d . . . . .
H6A H 0.372310 1.091439 0.299620 0.044 Uiso 1 1 calc GR . . . .
H6B H 0.405364 1.130478 0.359939 0.044 Uiso 1 1 calc GR . . . .
H6C H 0.336671 1.363103 0.334623 0.044 Uiso 1 1 calc GR . . . .
C7 C 0.5463(3) 0.1197(11) 0.5914(2) 0.0256(10) Uani 1 1 d . . . . .
C8 C 0.6272(3) 0.1358(11) 0.6233(2) 0.0268(11) Uani 1 1 d . . . . .
C9 C 0.4703(3) 0.3089(12) 0.6033(2) 0.0243(11) Uani 1 1 d . . . . .
C10 C 0.5565(3) 0.5222(11) 0.67748(19) 0.0253(11) Uani 1 1 d . . . . .
C11 C 0.7097(3) 0.3684(14) 0.6962(2) 0.0338(12) Uani 1 1 d . . . . .
H11A H 0.716373 0.191447 0.718435 0.051 Uiso 1 1 calc GR . . . .
H11B H 0.705992 0.543811 0.719078 0.051 Uiso 1 1 calc GR . . . .
H11C H 0.761413 0.386386 0.672392 0.051 Uiso 1 1 calc GR . . . .
C12 C 0.4004(3) 0.6671(12) 0.6643(2) 0.0302(11) Uani 1 1 d . . . . .
H12A H 0.393816 0.658053 0.703131 0.045 Uiso 1 1 calc GR . . . .
H12B H 0.346266 0.588947 0.647294 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.409419 0.873034 0.653265 0.045 Uiso 1 1 calc GR . . . .
O1A O 0.1737(3) 0.2352(11) 0.4668(2) 0.0282(15) Uani 0.854(16) 1 d . . P A 1
O5A O 0.5881(3) -0.2521(11) 0.5376(2) 0.0297(16) Uani 0.810(15) 1 d . . P B 1
N1A N 0.2332(5) 0.4279(14) 0.4535(3) 0.0251(17) Uani 0.854(16) 1 d . . P A 1
N4A N 0.5282(6) -0.060(2) 0.5502(4) 0.026(2) Uani 0.810(15) 1 d . . P B 1
O1B O 0.271(2) 0.351(7) 0.4754(12) 0.032(9) Uani 0.146(16) 1 d . U P A 2
O5B O 0.4879(17) -0.147(5) 0.5266(10) 0.037(7) Uani 0.190(15) 1 d . U P B 2
N1B N 0.200(3) 0.362(10) 0.4485(18) 0.021(11) Uani 0.146(16) 1 d . U P A 2
N4B N 0.556(2) -0.113(9) 0.5578(16) 0.019(10) Uani 0.190(15) 1 d . U P B 2


_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
O2 C2 1.224(6) . ?
O3 C3 1.217(7) . ?
O4 C4 1.197(7) . ?
O6 C8 1.225(6) . ?
O7 C9 1.241(6) . ?
O8 C10 1.220(6) . ?
N2 C2 1.391(7) . ?
N2 C4 1.386(7) . ?
N2 C5 1.463(6) . ?
N3 C3 1.393(7) . ?
N3 C4 1.388(6) . ?
N3 C6 1.468(7) . ?
N5 C8 1.390(7) . ?
N5 C10 1.372(6) . ?
N5 C11 1.473(6) . ?
N6 C9 1.387(7) . ?
N6 C10 1.390(6) . ?
N6 C12 1.475(6) . ?
C1 C2 1.452(7) . ?
C1 C3 1.451(7) . ?
C1 N1A 1.347(9) . ?
C1 N1B 1.45(6) . ?
C7 C8 1.452(7) . ?
C7 C9 1.452(7) . ?
C7 N4A 1.343(12) . ?
C7 N4B 1.36(5) . ?
O1A N1A 1.289(9) . ?
O5A N4A 1.285(10) . ?
O1B N1B 1.25(5) . ?
O5B N4B 1.29(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
_geom_angle_publ_flag
C2 N2 C5 117.6(4) . . ?
C4 N2 C2 125.2(4) . . ?
C4 N2 C5 117.2(4) . . ?
C3 N3 C6 119.3(4) . . ?
C4 N3 C3 125.0(4) . . ?
C4 N3 C6 115.6(4) . . ?
C8 N5 C11 117.0(4) . . ?
C10 N5 C8 125.1(4) . . ?
C10 N5 C11 117.9(4) . . ?
C9 N6 C10 124.5(4) . . ?
C9 N6 C12 118.4(4) . . ?
C10 N6 C12 117.0(4) . . ?
C2 C1 N1B 103.3(17) . . ?
C3 C1 C2 121.5(5) . . ?
C3 C1 N1B 135.1(17) . . ?
N1A C1 C2 126.8(5) . . ?
N1A C1 C3 111.7(5) . . ?
O2 C2 N2 118.3(5) . . ?
O2 C2 C1 126.0(5) . . ?
N2 C2 C1 115.7(4) . . ?
O3 C3 N3 119.8(5) . . ?
O3 C3 C1 124.7(5) . . ?
N3 C3 C1 115.5(5) . . ?
O4 C4 N2 122.4(5) . . ?
O4 C4 N3 121.0(5) . . ?
N2 C4 N3 116.6(4) . . ?
C8 C7 C9 120.5(5) . . ?
N4A C7 C8 128.5(6) . . ?
N4A C7 C9 111.0(6) . . ?
N4B C7 C8 107.0(15) . . ?
N4B C7 C9 132.0(16) . . ?
O6 C8 N5 118.9(5) . . ?
O6 C8 C7 124.9(5) . . ?
N5 C8 C7 116.2(4) . . ?
O7 C9 N6 119.0(5) . . ?
O7 C9 C7 124.7(5) . . ?
N6 C9 C7 116.3(4) . . ?
O8 C10 N5 122.6(4) . . ?
O8 C10 N6 120.4(5) . . ?
N5 C10 N6 117.0(4) . . ?
O1A N1A C1 117.8(7) . . ?
O5A N4A C7 117.2(8) . . ?
O1B N1B C1 104(4) . . ?
O5B N4B C7 112(3) . . ?

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
O9 H9A O1A 1.14(4) 1.68(5) 2.797(7) 165(7) 1_565 yes
O9 H9A O1B 1.14(4) 1.74(7) 2.60(3) 129(6) 1_565 yes
O9 H9B N1A 1.14(4) 2.14(7) 3.015(8) 131(5) . yes
O9 H9B O1B 1.14(4) 1.93(7) 2.88(3) 138(6) . yes
O9 H9C O7 1.14(4) 1.79(5) 2.887(6) 161(7) 1_565 yes
O10 H10A O2 1.20(4) 1.63(5) 2.820(6) 169(6) 3 yes
O10 H10B O3 1.20(4) 1.74(5) 2.874(6) 156(7) . yes
O10 H10C O5A 1.20(5) 1.65(5) 2.816(7) 163(7) 1_565 yes
O10 H10C O5B 1.20(5) 1.79(8) 2.54(3) 115(5) 1_565 yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_li0348
_database_code_depnum_ccdc_archive 'CCDC 2111885'
loop_
_audit_author_name
_audit_author_address
'Phil Liebing'
;Otto von Guericke Universitaet Magdeburg
Germany
;
_audit_update_record             
;
2021-09-25 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_audit_creation_date             2019-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H20 Ca N6 O12, 4(H2 O)'
_chemical_formula_sum            'C12 H28 Ca N6 O16'
_chemical_formula_weight         552.48
_chemical_melting_point          ?
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'
Ca Ca 0.2262 0.3064 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   15.1065(5)
_cell_length_b                   12.2974(4)
_cell_length_c                   24.2005(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.938(2)
_cell_angle_gamma                90
_cell_volume                     4489.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14608
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      26.996
_cell_measurement_theta_min      2.271
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.866
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2320
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14608
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.996
_diffrn_reflns_theta_min         2.271
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3993
_reflns_number_total             4900
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area (STOE & Cie, 2018/12)'
_computing_data_collection       'X-Area (STOE & Cie, 2018/12)'
_computing_data_reduction        'X-Area and X-Red (STOE & Cie, 2018/12)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         4900
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.074
_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)+(0.0492P)²+6.2898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1152
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O9-H9A = O9-H9B = O10-H10A = O10-H10B = O11-H11A = O11-H11B
 0.84 with sigma of 0.02
 O12-H12A = O12-H12B = O13-H13A = O13-H13B = O14-H14A = O14-H14B
 0.84 with sigma of 0.02
 O15-H15A = O15-H15B = O16-H16A = O16-H16B = O17-H17A = O17-H17B
 0.84 with sigma of 0.02
3. Others
 Fixed Sof: O15(0.75) H15A(0.75) H15B(0.75) O16(0.75) H16A(0.75) H16B(0.75)
 O17(0.5) H17A(0.5) H17B(0.5)
4.a Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C11(H11C,H11D,H11E), C12(H12C,H12D,H12E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ca1 Ca 0.24780(2) 0.49913(3) 0.24904(2) 0.01714(11) Uani 1 1 d . . . . .
O1 O 0.29067(9) 0.34154(11) 0.30649(5) 0.0215(3) Uani 1 1 d . . . . .
O2 O 0.24615(10) 0.53976(11) 0.34565(5) 0.0248(3) Uani 1 1 d . . . . .
O3 O 0.11252(11) 0.53565(13) 0.50795(6) 0.0317(3) Uani 1 1 d . . . . .
O4 O 0.18430(10) 0.20951(11) 0.43578(6) 0.0275(3) Uani 1 1 d . . . . .
O5 O 0.34669(9) 0.65878(11) 0.26013(5) 0.0237(3) Uani 1 1 d . . . . .
O6 O 0.39647(9) 0.46258(12) 0.22236(6) 0.0262(3) Uani 1 1 d . . . . .
O7 O 0.58049(10) 0.46995(14) 0.08120(6) 0.0342(4) Uani 1 1 d . . . . .
O8 O 0.49108(10) 0.79445(13) 0.14676(6) 0.0340(4) Uani 1 1 d . . . . .
O9 O 0.23033(11) 0.33796(12) 0.19137(6) 0.0280(3) Uani 1 1 d D . . . .
H9A H 0.2309(18) 0.346(2) 0.1575(7) 0.042 Uiso 1 1 d DR . . . .
H9B H 0.2036(17) 0.2814(17) 0.2002(11) 0.042 Uiso 1 1 d DR . . . .
O10 O 0.10564(10) 0.43455(12) 0.26980(6) 0.0275(3) Uani 1 1 d D . . . .
H10A H 0.0916(18) 0.3707(15) 0.2731(11) 0.041 Uiso 1 1 d DR . . . .
H10B H 0.0651(15) 0.470(2) 0.2826(11) 0.041 Uiso 1 1 d DR . . . .
O11 O 0.23304(11) 0.56834(12) 0.15699(6) 0.0274(3) Uani 1 1 d D . . . .
H11A H 0.2395(18) 0.6311(15) 0.1479(11) 0.041 Uiso 1 1 d DR . . . .
H11B H 0.2358(19) 0.527(2) 0.1299(9) 0.041 Uiso 1 1 d DR . . . .
O12 O 0.14762(11) 0.65917(13) 0.24873(7) 0.0327(4) Uani 1 1 d D . . . .
H12A H 0.1636(19) 0.7197(17) 0.2373(12) 0.049 Uiso 1 1 d DR . . . .
H12B H 0.1260(19) 0.671(2) 0.2771(9) 0.049 Uiso 1 1 d DR . . . .
O13 O 0.25368(14) 0.39641(13) 0.08005(6) 0.0371(4) Uani 1 1 d D . . . .
H13A H 0.2999(15) 0.423(2) 0.0692(12) 0.056 Uiso 1 1 d DR . . . .
H13B H 0.2070(15) 0.407(3) 0.0601(12) 0.056 Uiso 1 1 d DR . . . .
O14 O 0.37673(14) 0.48717(14) 0.52907(7) 0.0419(4) Uani 1 1 d D . . . .
H14A H 0.392(2) 0.485(3) 0.4967(8) 0.063 Uiso 1 1 d DR . . . .
H14B H 0.359(2) 0.4235(17) 0.5359(13) 0.063 Uiso 1 1 d DR . . . .
O15 O 0.00617(16) 0.6091(2) 0.31345(12) 0.0444(6) Uani 0.75 1 d D . P A 1
H15A H -0.0341(19) 0.588(3) 0.2870(14) 0.067 Uiso 0.75 1 d DR . P B 1
H15B H -0.0516(15) 0.617(4) 0.3183(19) 0.067 Uiso 0.75 1 d DR . P C 1
O16 O -0.00945(18) 0.4821(2) 0.40319(11) 0.0462(6) Uani 0.75 1 d D . P D 1
H16A H -0.018(3) 0.418(2) 0.3838(17) 0.069 Uiso 0.75 1 d DR . P E 1
H16B H -0.042(3) 0.483(4) 0.4339(13) 0.069 Uiso 0.75 1 d DR . P F 1
O17 O -0.0101(3) 0.5479(4) 0.34374(18) 0.0512(9) Uani 0.5 1 d D . P G 2
H17A H 0.008(5) 0.600(4) 0.366(3) 0.077 Uiso 0.5 1 d DR . P H 2
H17B H -0.032(5) 0.483(3) 0.348(3) 0.077 Uiso 0.5 1 d DR . P I 2
N1 N 0.25923(11) 0.30159(13) 0.35022(6) 0.0204(3) Uani 1 1 d . . . . .
N2 N 0.18021(12) 0.53631(13) 0.42703(6) 0.0226(3) Uani 1 1 d . . . . .
N3 N 0.14771(11) 0.37192(13) 0.47223(6) 0.0223(3) Uani 1 1 d . . . . .
N4 N 0.39704(10) 0.70081(14) 0.22453(6) 0.0222(3) Uani 1 1 d . . . . .
N5 N 0.49110(11) 0.46738(15) 0.15350(7) 0.0247(4) Uani 1 1 d . . . . .
N6 N 0.53422(11) 0.63216(15) 0.11321(7) 0.0266(4) Uani 1 1 d . . . . .
C1 C 0.22159(12) 0.36693(15) 0.38608(7) 0.0195(4) Uani 1 1 d . . . . .
C2 C 0.21800(13) 0.48460(15) 0.38271(7) 0.0203(4) Uani 1 1 d . . . . .
C3 C 0.14478(14) 0.48325(16) 0.47083(8) 0.0237(4) Uani 1 1 d . . . . .
C4 C 0.18434(13) 0.30862(15) 0.43187(8) 0.0205(4) Uani 1 1 d . . . . .
C5 C 0.16801(16) 0.65449(16) 0.42521(9) 0.0307(5) Uani 1 1 d . . . . .
H5A H 0.199568 0.687635 0.457352 0.046 Uiso 1 1 calc GR . . . .
H5B H 0.104706 0.671562 0.425873 0.046 Uiso 1 1 calc GR . . . .
H5C H 0.191594 0.683305 0.391192 0.046 Uiso 1 1 calc GR . . . .
C6 C 0.10719(15) 0.31957(17) 0.51934(8) 0.0279(4) Uani 1 1 d . . . . .
H6A H 0.109403 0.240409 0.514965 0.042 Uiso 1 1 calc GR . . . .
H6B H 0.045330 0.342982 0.520713 0.042 Uiso 1 1 calc GR . . . .
H6C H 0.139820 0.340425 0.553759 0.042 Uiso 1 1 calc GR . . . .
C7 C 0.43758(12) 0.63623(17) 0.18946(8) 0.0225(4) Uani 1 1 d . . . . .
C8 C 0.43793(12) 0.51845(17) 0.19070(8) 0.0225(4) Uani 1 1 d . . . . .
C9 C 0.53760(13) 0.52004(18) 0.11392(8) 0.0256(4) Uani 1 1 d . . . . .
C10 C 0.48852(13) 0.69569(18) 0.14972(8) 0.0257(4) Uani 1 1 d . . . . .
C11 C 0.49379(15) 0.34784(19) 0.15517(10) 0.0347(5) Uani 1 1 d . . . . .
H11C H 0.516978 0.323875 0.191728 0.052 Uiso 1 1 calc GR . . . .
H11D H 0.532367 0.321041 0.126808 0.052 Uiso 1 1 calc GR . . . .
H11E H 0.433815 0.318955 0.148093 0.052 Uiso 1 1 calc GR . . . .
C12 C 0.58295(16) 0.6873(2) 0.07049(10) 0.0392(6) Uani 1 1 d . . . . .
H12C H 0.645845 0.667882 0.074687 0.059 Uiso 1 1 calc GR . . . .
H12D H 0.576417 0.766198 0.074403 0.059 Uiso 1 1 calc GR . . . .
H12E H 0.559158 0.664780 0.033834 0.059 Uiso 1 1 calc GR . . . .


_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
Ca1 O1 2.4528(13) . ?
Ca1 O2 2.3922(13) . ?
Ca1 O5 2.4732(14) . ?
Ca1 O6 2.4106(14) . ?
Ca1 O9 2.4307(15) . ?
Ca1 O10 2.3676(15) . ?
Ca1 O11 2.3844(14) . ?
Ca1 O12 2.4824(15) . ?
O1 N1 1.2799(19) . ?
O2 C2 1.218(2) . ?
O3 C3 1.227(2) . ?
O4 C4 1.222(2) . ?
O5 N4 1.287(2) . ?
O6 C8 1.225(2) . ?
O7 C9 1.216(2) . ?
O8 C10 1.217(3) . ?
O9 H9A 0.826(17) . ?
O9 H9B 0.838(17) . ?
O10 H10A 0.818(17) . ?
O10 H10B 0.824(17) . ?
O11 H11A 0.810(17) . ?
O11 H11B 0.832(17) . ?
O12 H12A 0.834(17) . ?
O12 H12B 0.789(17) . ?
O13 H13A 0.824(18) . ?
O13 H13B 0.842(18) . ?
O14 H14A 0.827(18) . ?
O14 H14B 0.847(18) . ?
O15 H15A 0.897(19) . ?
O15 H15B 0.893(19) . ?
O16 H16A 0.921(19) . ?
O16 H16B 0.908(19) . ?
O17 H17A 0.88(2) . ?
O17 H17B 0.87(2) . ?
N1 C1 1.331(2) . ?
N2 C2 1.394(2) . ?
N2 C3 1.376(2) . ?
N2 C5 1.465(3) . ?
N3 C3 1.370(3) . ?
N3 C4 1.386(2) . ?
N3 C6 1.470(2) . ?
N4 C7 1.334(2) . ?
N5 C8 1.387(2) . ?
N5 C9 1.378(3) . ?
N5 C11 1.471(3) . ?
N6 C9 1.380(3) . ?
N6 C10 1.389(2) . ?
N6 C12 1.466(3) . ?
C1 C2 1.450(3) . ?
C1 C4 1.457(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.449(3) . ?
C7 C10 1.459(3) . ?
C11 H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 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
O1 Ca1 O5 115.17(5) . . ?
O1 Ca1 O12 140.47(5) . . ?
O2 Ca1 O1 68.08(5) . . ?
O2 Ca1 O5 76.39(5) . . ?
O2 Ca1 O6 110.93(5) . . ?
O2 Ca1 O9 136.49(5) . . ?
O2 Ca1 O12 78.49(5) . . ?
O5 Ca1 O12 74.68(5) . . ?
O6 Ca1 O1 77.41(5) . . ?
O6 Ca1 O5 67.13(5) . . ?
O6 Ca1 O9 76.67(5) . . ?
O6 Ca1 O12 136.32(5) . . ?
O9 Ca1 O1 72.48(5) . . ?
O9 Ca1 O5 139.19(5) . . ?
O9 Ca1 O12 126.62(6) . . ?
O10 Ca1 O1 80.25(5) . . ?
O10 Ca1 O2 78.91(5) . . ?
O10 Ca1 O5 142.43(5) . . ?
O10 Ca1 O6 149.53(5) . . ?
O10 Ca1 O9 77.02(5) . . ?
O10 Ca1 O11 106.00(6) . . ?
O10 Ca1 O12 72.97(5) . . ?
O11 Ca1 O1 145.18(5) . . ?
O11 Ca1 O2 146.45(5) . . ?
O11 Ca1 O5 81.09(5) . . ?
O11 Ca1 O6 81.96(5) . . ?
O11 Ca1 O9 75.66(5) . . ?
O11 Ca1 O12 71.73(5) . . ?
N1 O1 Ca1 132.34(11) . . ?
C2 O2 Ca1 128.66(12) . . ?
N4 O5 Ca1 128.36(11) . . ?
C8 O6 Ca1 125.18(13) . . ?
Ca1 O9 H9A 118(2) . . ?
Ca1 O9 H9B 124.7(19) . . ?
H9A O9 H9B 113(3) . . ?
Ca1 O10 H10A 126(2) . . ?
Ca1 O10 H10B 127(2) . . ?
H10A O10 H10B 105(3) . . ?
Ca1 O11 H11A 126.0(19) . . ?
Ca1 O11 H11B 120.8(19) . . ?
H11A O11 H11B 111(3) . . ?
Ca1 O12 H12A 121(2) . . ?
Ca1 O12 H12B 115(2) . . ?
H12A O12 H12B 105(3) . . ?
H13A O13 H13B 117(3) . . ?
H14A O14 H14B 105(3) . . ?
H15A O15 H15B 60(3) . . ?
H16A O16 H16B 111(4) . . ?
H17A O17 H17B 135(7) . . ?
O1 N1 C1 119.75(15) . . ?
C2 N2 C5 119.02(16) . . ?
C3 N2 C2 124.54(16) . . ?
C3 N2 C5 116.12(16) . . ?
C3 N3 C4 123.86(16) . . ?
C3 N3 C6 116.27(16) . . ?
C4 N3 C6 119.85(16) . . ?
O5 N4 C7 119.57(17) . . ?
C8 N5 C11 116.79(17) . . ?
C9 N5 C8 124.82(18) . . ?
C9 N5 C11 118.32(17) . . ?
C9 N6 C10 124.98(17) . . ?
C9 N6 C12 116.86(17) . . ?
C10 N6 C12 118.17(19) . . ?
N1 C1 C2 125.56(16) . . ?
N1 C1 C4 113.16(16) . . ?
C2 C1 C4 121.27(16) . . ?
O2 C2 N2 118.98(17) . . ?
O2 C2 C1 125.69(17) . . ?
N2 C2 C1 115.31(16) . . ?
O3 C3 N2 119.98(18) . . ?
O3 C3 N3 121.35(18) . . ?
N3 C3 N2 118.66(17) . . ?
O4 C4 N3 120.23(17) . . ?
O4 C4 C1 123.46(17) . . ?
N3 C4 C1 116.31(16) . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 C8 125.69(18) . . ?
N4 C7 C10 113.33(18) . . ?
C8 C7 C10 120.89(17) . . ?
O6 C8 N5 118.93(18) . . ?
O6 C8 C7 124.90(17) . . ?
N5 C8 C7 116.16(18) . . ?
O7 C9 N5 121.5(2) . . ?
O7 C9 N6 121.2(2) . . ?
N5 C9 N6 117.29(17) . . ?
O8 C10 N6 120.35(18) . . ?
O8 C10 C7 123.94(18) . . ?
N6 C10 C7 115.69(18) . . ?
N5 C11 H11C 109.5 . . ?
N5 C11 H11D 109.5 . . ?
N5 C11 H11E 109.5 . . ?
H11C C11 H11D 109.5 . . ?
H11C C11 H11E 109.5 . . ?
H11D C11 H11E 109.5 . . ?
N6 C12 H12C 109.5 . . ?
N6 C12 H12D 109.5 . . ?
N6 C12 H12E 109.5 . . ?
H12C C12 H12D 109.5 . . ?
H12C C12 H12E 109.5 . . ?
H12D C12 H12E 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
_geom_hbond_publ_flag
O9 H9A O13 0.826(17) 2.020(18) 2.828(2) 166(3) . yes
O9 H9B O5 0.838(17) 1.961(18) 2.7796(19) 165(3) 4_545 yes
O10 H10A N4 0.818(17) 2.097(19) 2.878(2) 160(3) 4_545 yes
O10 H10B O15 0.824(17) 2.09(2) 2.853(3) 155(3) . yes
O10 H10B O17 0.824(17) 2.139(19) 2.919(4) 158(3) . yes
O11 H11A N1 0.810(17) 2.097(19) 2.876(2) 161(3) 4 yes
O11 H11B O13 0.832(17) 2.035(19) 2.845(2) 164(3) . yes
O12 H12A O1 0.834(17) 1.980(19) 2.795(2) 165(3) 4 yes
O12 H12B O15 0.789(17) 2.19(3) 2.782(3) 132(3) . yes
O13 H13A O14 0.824(18) 1.91(2) 2.695(3) 160(3) 6_565 yes
O13 H13B O3 0.842(18) 1.988(19) 2.812(2) 166(3) 6_565 yes
O14 H14A O7 0.827(18) 1.961(18) 2.786(2) 175(4) 2_655 yes
O14 H14B O4 0.847(18) 1.902(19) 2.739(2) 170(3) 7_556 yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_li0345
_database_code_depnum_ccdc_archive 'CCDC 2111887'
loop_
_audit_author_name
_audit_author_address
'Phil Liebing'
;Otto von Guericke Universitaet Magdeburg
Germany
;
_audit_update_record             
;
2021-09-25 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_audit_creation_date             2019-04-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H14 Ba N3 O8, C6 H6 N3 O4'
_chemical_formula_sum            'C12 H20 Ba N6 O12'
_chemical_formula_weight         577.68
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2100(3)
_cell_length_b                   8.3910(3)
_cell_length_c                   14.5232(5)
_cell_angle_alpha                82.535(3)
_cell_angle_beta                 73.457(3)
_cell_angle_gamma                86.207(3)
_cell_volume                     950.51(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13063
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      29.158
_cell_measurement_theta_min      2.449
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.709
_exptl_absorpt_coefficient_mu    2.169
_exptl_absorpt_correction_T_max  0.9053
_exptl_absorpt_correction_T_min  0.6471
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'X-Area, X-Red and X-Shape (STOE & Cie, 2018/12)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13063
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.158
_diffrn_reflns_theta_min         2.449
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4672
_reflns_number_total             5084
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area (STOE & Cie, 2018/12)'
_computing_data_collection       'X-Area (STOE & Cie, 2018/12)'
_computing_data_reduction        'X-Area and X-Red (STOE & Cie, 2018/12)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.009
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5084
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²+3.4833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0806
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O9-H9A = O9-H9B
 0.84 with sigma of 0.02
 O10-H10A = O10-H10B
 0.84 with sigma of 0.02
 O11-H11A = O11-H11B
 0.84 with sigma of 0.02
 O12-H12A = O12-H12B
 0.84 with sigma of 0.02
3.a Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C11(H11C,H11D,H11E), C12(H12C,H12D,H12E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.04651(2) 0.78713(2) 0.43457(2) 0.01399(6) Uani 1 1 d . . . . .
O1 O 0.7542(3) 0.6789(3) 0.4040(2) 0.0236(5) Uani 1 1 d . . . . .
O2 O 0.9543(3) 0.8850(3) 0.26451(18) 0.0213(5) Uani 1 1 d . . . . .
O3 O 0.6924(3) 1.1590(3) 0.0545(2) 0.0265(6) Uani 1 1 d . . . . .
O4 O 0.3676(3) 0.8263(3) 0.29829(18) 0.0216(5) Uani 1 1 d . . . . .
O5 O 0.5775(4) 0.8328(4) 0.6162(2) 0.0354(7) Uani 1 1 d . . . . .
O6 O 0.6686(3) 0.6166(4) 0.7519(2) 0.0294(6) Uani 1 1 d . . . . .
O7 O 0.2349(4) 0.3140(4) 0.9411(2) 0.0333(6) Uani 1 1 d . . . . .
O8 O 0.1135(4) 0.6819(3) 0.7122(2) 0.0310(6) Uani 1 1 d . . . . .
O9 O 0.8919(3) 0.8835(3) 0.62799(18) 0.0187(5) Uani 1 1 d D . . . .
H9A H 0.949(5) 0.844(5) 0.666(3) 0.022 Uiso 1 1 d DR . . . .
H9B H 0.800(4) 0.843(5) 0.661(3) 0.022 Uiso 1 1 d DR . . . .
O10 O 0.7682(3) 1.0379(3) 0.47199(19) 0.0203(5) Uani 1 1 d D . . . .
H10A H 0.681(4) 0.988(5) 0.505(3) 0.024 Uiso 1 1 d DR . . . .
H10B H 0.728(6) 1.093(5) 0.430(3) 0.024 Uiso 1 1 d DR . . . .
O11 O 1.0504(3) 0.4682(3) 0.39643(19) 0.0206(5) Uani 1 1 d D . . . .
H11A H 0.979(5) 0.446(6) 0.371(3) 0.025 Uiso 1 1 d DR . . . .
H11B H 1.148(3) 0.455(6) 0.362(3) 0.025 Uiso 1 1 d DR . . . .
O12 O 1.3058(3) 0.5912(4) 0.4656(3) 0.0376(8) Uani 1 1 d D . . . .
H12A H 1.405(4) 0.620(7) 0.436(4) 0.045 Uiso 1 1 d DR . . . .
H12B H 1.309(7) 0.509(4) 0.504(3) 0.045 Uiso 1 1 d DR . . . .
N1 N 0.6320(4) 0.7259(3) 0.3674(2) 0.0194(5) Uani 1 1 d . . . . .
N2 N 0.8240(3) 1.0183(3) 0.1594(2) 0.0170(5) Uani 1 1 d . . . . .
N3 N 0.5297(3) 0.9940(4) 0.1772(2) 0.0177(5) Uani 1 1 d . . . . .
N4 N 0.4290(4) 0.7825(4) 0.6472(2) 0.0279(7) Uani 1 1 d . . . . .
N5 N 0.4523(4) 0.4654(4) 0.8467(2) 0.0194(5) Uani 1 1 d . . . . .
N6 N 0.1757(4) 0.5028(4) 0.8279(2) 0.0217(6) Uani 1 1 d . . . . .
C1 C 0.6590(4) 0.8392(4) 0.2916(2) 0.0169(6) Uani 1 1 d . . . . .
C2 C 0.8208(4) 0.9123(4) 0.2417(2) 0.0169(6) Uani 1 1 d . . . . .
C3 C 0.6834(4) 1.0625(4) 0.1261(2) 0.0185(6) Uani 1 1 d . . . . .
C4 C 0.5078(4) 0.8821(4) 0.2594(2) 0.0177(6) Uani 1 1 d . . . . .
C5 C 0.9873(4) 1.0891(5) 0.1056(3) 0.0220(7) Uani 1 1 d . . . . .
H5A H 1.030304 1.144795 0.148732 0.033 Uiso 1 1 calc GR . . . .
H5B H 0.971680 1.165906 0.051654 0.033 Uiso 1 1 calc GR . . . .
H5C H 1.068992 1.003815 0.080397 0.033 Uiso 1 1 calc GR . . . .
C6 C 0.3827(4) 1.0439(4) 0.1405(3) 0.0215(7) Uani 1 1 d . . . . .
H6A H 0.364440 1.160650 0.139093 0.032 Uiso 1 1 calc GR . . . .
H6B H 0.281370 0.990182 0.182848 0.032 Uiso 1 1 calc GR . . . .
H6C H 0.404380 1.014010 0.074908 0.032 Uiso 1 1 calc GR . . . .
C7 C 0.3983(5) 0.6640(4) 0.7217(3) 0.0234(7) Uani 1 1 d . . . . .
C8 C 0.5183(4) 0.5848(4) 0.7712(3) 0.0206(6) Uani 1 1 d . . . . .
C9 C 0.2856(4) 0.4210(4) 0.8762(3) 0.0202(6) Uani 1 1 d . . . . .
C10 C 0.2229(5) 0.6205(4) 0.7509(3) 0.0222(7) Uani 1 1 d . . . . .
C11 C 0.5714(5) 0.3824(5) 0.8966(3) 0.0282(8) Uani 1 1 d . . . . .
H11C H 0.509607 0.306740 0.950473 0.042 Uiso 1 1 calc GR . . . .
H11D H 0.625616 0.461372 0.921370 0.042 Uiso 1 1 calc GR . . . .
H11E H 0.658491 0.323462 0.851135 0.042 Uiso 1 1 calc GR . . . .
C12 C -0.0036(5) 0.4553(5) 0.8615(3) 0.0321(9) Uani 1 1 d . . . . .
H12C H -0.077115 0.547626 0.849273 0.048 Uiso 1 1 calc GR . . . .
H12D H -0.033453 0.419036 0.931035 0.048 Uiso 1 1 calc GR . . . .
H12E H -0.019049 0.367639 0.826611 0.048 Uiso 1 1 calc GR . . . .


_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 2.790(2) . ?
Ba1 O2 2.793(2) . ?
Ba1 O4 2.819(2) 1_655 ?
Ba1 O9 2.929(3) . ?
Ba1 O9 2.827(2) 2_776 ?
Ba1 O10 2.881(3) 2_776 ?
Ba1 O10 2.983(3) . ?
Ba1 O11 2.799(2) . ?
Ba1 O11 2.999(3) 2_766 ?
Ba1 O12 2.707(3) . ?
O1 N1 1.280(4) . ?
O2 C2 1.232(4) . ?
O3 C3 1.220(4) . ?
O4 C4 1.223(4) . ?
O5 N4 1.255(4) . ?
O6 C8 1.224(4) . ?
O7 C9 1.214(4) . ?
O8 C10 1.240(4) . ?
O9 H9A 0.843(19) . ?
O9 H9B 0.842(19) . ?
O10 H10A 0.841(19) . ?
O10 H10B 0.845(19) . ?
O11 H11A 0.817(19) . ?
O11 H11B 0.825(19) . ?
O12 H12A 0.84(2) . ?
O12 H12B 0.84(2) . ?
N1 C1 1.335(4) . ?
N2 C2 1.390(4) . ?
N2 C3 1.384(4) . ?
N2 C5 1.466(4) . ?
N3 C3 1.387(4) . ?
N3 C4 1.395(4) . ?
N3 C6 1.469(4) . ?
N4 C7 1.350(5) . ?
N5 C8 1.396(4) . ?
N5 C9 1.374(4) . ?
N5 C11 1.465(4) . ?
N6 C9 1.390(4) . ?
N6 C10 1.376(5) . ?
N6 C12 1.477(5) . ?
C1 C2 1.452(4) . ?
C1 C4 1.455(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.456(5) . ?
C7 C10 1.438(5) . ?
C11 H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 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
O1 Ba1 Ba1 112.17(6) . 2_776 ?
O1 Ba1 O2 58.16(7) . . ?
O1 Ba1 O4 126.90(8) . 1_655 ?
O1 Ba1 O9 114.60(7) . 2_776 ?
O1 Ba1 O9 97.91(8) . . ?
O1 Ba1 O10 69.84(7) . . ?
O1 Ba1 O10 154.86(8) . 2_776 ?
O1 Ba1 O11 80.29(7) . 2_766 ?
O1 Ba1 O11 62.41(7) . . ?
O2 Ba1 Ba1 100.94(6) . 2_776 ?
O2 Ba1 O4 78.68(7) . 1_655 ?
O2 Ba1 O9 128.52(7) . . ?
O2 Ba1 O9 68.63(7) . 2_776 ?
O2 Ba1 O10 70.67(7) . . ?
O2 Ba1 O10 128.20(7) . 2_776 ?
O2 Ba1 O11 88.69(8) . . ?
O2 Ba1 O11 137.48(7) . 2_766 ?
O4 Ba1 Ba1 104.60(5) 1_655 2_776 ?
O4 Ba1 O9 69.31(7) 1_655 2_776 ?
O4 Ba1 O9 134.53(7) 1_655 . ?
O4 Ba1 O10 125.75(7) 1_655 . ?
O4 Ba1 O10 76.20(7) 1_655 2_776 ?
O4 Ba1 O11 127.13(7) 1_655 2_766 ?
O9 Ba1 Ba1 42.37(5) . 2_776 ?
O9 Ba1 Ba1 44.29(5) 2_776 2_776 ?
O9 Ba1 O9 86.67(7) 2_776 . ?
O9 Ba1 O10 58.00(7) . . ?
O9 Ba1 O10 58.27(7) 2_776 . ?
O9 Ba1 O10 60.28(7) 2_776 2_776 ?
O9 Ba1 O11 60.98(7) . 2_766 ?
O9 Ba1 O11 146.60(7) 2_776 2_766 ?
O10 Ba1 Ba1 45.41(5) 2_776 2_776 ?
O10 Ba1 Ba1 43.47(5) . 2_776 ?
O10 Ba1 O9 58.33(7) 2_776 . ?
O10 Ba1 O10 88.88(7) 2_776 . ?
O10 Ba1 O11 93.14(7) 2_776 2_766 ?
O10 Ba1 O11 105.18(7) . 2_766 ?
O11 Ba1 Ba1 164.17(5) . 2_776 ?
O11 Ba1 Ba1 102.96(5) 2_766 2_776 ?
O11 Ba1 O4 89.51(8) . 1_655 ?
O11 Ba1 O9 121.99(7) . . ?
O11 Ba1 O9 151.18(8) . 2_776 ?
O11 Ba1 O10 131.86(7) . . ?
O11 Ba1 O10 135.02(7) . 2_776 ?
O11 Ba1 O11 62.06(9) . 2_766 ?
O12 Ba1 Ba1 117.30(8) . 2_776 ?
O12 Ba1 O1 123.97(9) . . ?
O12 Ba1 O2 130.34(10) . . ?
O12 Ba1 O4 62.53(8) . 1_655 ?
O12 Ba1 O9 118.68(8) . 2_776 ?
O12 Ba1 O9 101.10(10) . . ?
O12 Ba1 O10 158.06(10) . . ?
O12 Ba1 O10 72.92(9) . 2_776 ?
O12 Ba1 O11 62.76(9) . . ?
O12 Ba1 O11 64.82(8) . 2_766 ?
N1 O1 Ba1 141.9(2) . . ?
C2 O2 Ba1 136.5(2) . . ?
C4 O4 Ba1 157.9(2) . 1_455 ?
Ba1 O9 Ba1 93.33(7) 2_776 . ?
Ba1 O9 H9A 110(3) . . ?
Ba1 O9 H9A 112(3) 2_776 . ?
Ba1 O9 H9B 118(3) . . ?
Ba1 O9 H9B 127(3) 2_776 . ?
H9A O9 H9B 96(4) . . ?
Ba1 O10 Ba1 91.12(7) 2_776 . ?
Ba1 O10 H10A 105(3) . . ?
Ba1 O10 H10A 120(3) 2_776 . ?
Ba1 O10 H10B 116(3) 2_776 . ?
Ba1 O10 H10B 126(3) . . ?
H10A O10 H10B 100(4) . . ?
Ba1 O11 Ba1 117.95(9) . 2_766 ?
Ba1 O11 H11A 116(3) . . ?
Ba1 O11 H11A 96(3) 2_766 . ?
Ba1 O11 H11B 103(3) . . ?
Ba1 O11 H11B 112(3) 2_766 . ?
H11A O11 H11B 112(5) . . ?
Ba1 O12 H12A 117(4) . . ?
Ba1 O12 H12B 133(4) . . ?
H12A O12 H12B 110(5) . . ?
O1 N1 C1 119.4(3) . . ?
C2 N2 C5 117.2(3) . . ?
C3 N2 C2 124.4(3) . . ?
C3 N2 C5 118.4(3) . . ?
C3 N3 C4 124.3(3) . . ?
C3 N3 C6 116.6(3) . . ?
C4 N3 C6 119.0(3) . . ?
O5 N4 C7 117.3(3) . . ?
C8 N5 C11 116.8(3) . . ?
C9 N5 C8 124.5(3) . . ?
C9 N5 C11 118.7(3) . . ?
C9 N6 C12 116.5(3) . . ?
C10 N6 C9 124.8(3) . . ?
C10 N6 C12 118.6(3) . . ?
N1 C1 C2 125.6(3) . . ?
N1 C1 C4 113.0(3) . . ?
C2 C1 C4 121.3(3) . . ?
O2 C2 N2 118.0(3) . . ?
O2 C2 C1 125.8(3) . . ?
N2 C2 C1 116.1(3) . . ?
O3 C3 N2 121.7(3) . . ?
O3 C3 N3 120.4(3) . . ?
N2 C3 N3 117.9(3) . . ?
O4 C4 N3 119.4(3) . . ?
O4 C4 C1 124.8(3) . . ?
N3 C4 C1 115.9(3) . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 C8 127.7(3) . . ?
N4 C7 C10 111.3(3) . . ?
C10 C7 C8 121.0(3) . . ?
O6 C8 N5 119.1(3) . . ?
O6 C8 C7 125.0(3) . . ?
N5 C8 C7 115.9(3) . . ?
O7 C9 N5 122.1(3) . . ?
O7 C9 N6 120.7(3) . . ?
N5 C9 N6 117.2(3) . . ?
O8 C10 N6 118.7(4) . . ?
O8 C10 C7 124.8(4) . . ?
N6 C10 C7 116.5(3) . . ?
N5 C11 H11C 109.5 . . ?
N5 C11 H11D 109.5 . . ?
N5 C11 H11E 109.5 . . ?
H11C C11 H11D 109.5 . . ?
H11C C11 H11E 109.5 . . ?
H11D C11 H11E 109.5 . . ?
N6 C12 H12C 109.5 . . ?
N6 C12 H12D 109.5 . . ?
N6 C12 H12E 109.5 . . ?
H12C C12 H12D 109.5 . . ?
H12C C12 H12E 109.5 . . ?
H12D C12 H12E 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
_geom_hbond_publ_flag
O9 H9A O8 0.843(19) 2.04(3) 2.827(4) 155(4) 1_655 yes
O9 H9B O5 0.842(19) 2.11(4) 2.699(4) 127(4) . yes
O9 H9B O6 0.842(19) 2.30(3) 3.039(4) 146(4) . yes
O10 H10A O5 0.841(19) 1.96(3) 2.711(4) 148(4) . yes
O10 H10B N4 0.845(19) 2.09(2) 2.913(4) 166(4) 2_676 yes
O11 H11A O8 0.817(19) 2.04(3) 2.800(4) 154(5) 2_666 yes
O11 H11B O6 0.825(19) 2.02(3) 2.797(4) 156(5) 2_766 yes
O12 H12A N1 0.84(2) 2.04(2) 2.879(4) 171(6) 1_655 yes
O12 H12B O1 0.84(2) 1.92(3) 2.733(4) 163(6) 2_766 yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_li0397
_database_code_depnum_ccdc_archive 'CCDC 2111886'
loop_
_audit_author_name
_audit_author_address
'Phil Liebing'
;Otto von Guericke Universitaet Magdeburg
Germany
;
_audit_update_record             
;
2021-09-25 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_audit_creation_date             2019-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H36 N6 O14 Sr'
_chemical_formula_sum            'C24 H36 N6 O14 Sr'
_chemical_formula_weight         720.21
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   7.2969(2)
_cell_length_b                   15.7231(7)
_cell_length_c                   24.7319(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2837.49(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24932
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      25.993
_cell_measurement_theta_min      2.591
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.627
_exptl_absorpt_coefficient_mu    1.984
_exptl_absorpt_correction_T_max  0.9000
_exptl_absorpt_correction_T_min  0.6549
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Area and X-Red (STOE & Cie, 2018/12)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24932
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_min         2.591
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2066
_reflns_number_total             2779
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area (STOE & Cie, 2018/12)'
_computing_data_collection       'X-Area (STOE & Cie, 2018/12)'
_computing_data_reduction        'X-Area and X-Red (STOE & Cie, 2018/12)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.357
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2779
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.143
_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)+(0.0412P)²+8.8053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1230
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.500000 0.500000 0.500000 0.02000(16) Uani 1 2 d S T P . .
O1 O 0.4003(5) 0.6225(2) 0.55845(13) 0.0389(8) Uani 1 1 d . . . . .
O2 O 0.4933(4) 0.74219(18) 0.63164(12) 0.0290(7) Uani 1 1 d . . . . .
O3 O 0.4235(5) 0.66524(19) 0.80701(12) 0.0321(7) Uani 1 1 d . . . . .
O4 O 0.2565(5) 0.47202(19) 0.68044(12) 0.0320(7) Uani 1 1 d . . . . .
O5 O 0.7884(4) 0.61157(17) 0.50055(10) 0.0222(6) Uani 1 1 d . . . . .
O6 O 0.7689(4) 0.48466(17) 0.57434(11) 0.0230(6) Uani 1 1 d . . . . .
O7 O 0.5139(4) 0.35990(17) 0.56378(11) 0.0221(6) Uani 1 1 d . . . . .
N1 N 0.3674(5) 0.5731(3) 0.59708(14) 0.0303(9) Uani 1 1 d . . . . .
N2 N 0.4539(5) 0.7041(2) 0.71869(13) 0.0228(8) Uani 1 1 d . . . . .
N3 N 0.3325(5) 0.5709(2) 0.74300(13) 0.0224(7) Uani 1 1 d . . . . .
C1 C 0.3729(6) 0.6036(3) 0.64816(15) 0.0210(8) Uani 1 1 d . . . . .
C2 C 0.4416(6) 0.6876(3) 0.66288(16) 0.0230(9) Uani 1 1 d . . . . .
C3 C 0.4050(6) 0.6481(3) 0.75906(16) 0.0243(9) Uani 1 1 d . . . . .
C4 C 0.3166(6) 0.5429(3) 0.68923(16) 0.0221(8) Uani 1 1 d . . . . .
C5 C 0.5263(6) 0.7880(3) 0.73424(18) 0.0306(10) Uani 1 1 d . . . . .
H5A H 0.647212 0.796214 0.717814 0.046 Uiso 1 1 calc GR . . . .
H5B H 0.537135 0.791052 0.773684 0.046 Uiso 1 1 calc GR . . . .
H5C H 0.442718 0.832520 0.721569 0.046 Uiso 1 1 calc GR . . . .
C6 C 0.2852(6) 0.5104(3) 0.78580(17) 0.0280(10) Uani 1 1 d . . . . .
H6A H 0.194303 0.469860 0.772165 0.042 Uiso 1 1 calc GR . . . .
H6B H 0.234201 0.541230 0.816772 0.042 Uiso 1 1 calc GR . . . .
H6C H 0.395583 0.479645 0.797099 0.042 Uiso 1 1 calc GR . . . .
C7 C 0.7588(6) 0.6927(3) 0.47528(16) 0.0238(9) Uani 1 1 d . . . . .
H7A H 0.877452 0.721236 0.468486 0.029 Uiso 1 1 calc R . . . .
H7B H 0.683987 0.729574 0.499050 0.029 Uiso 1 1 calc R . . . .
C8 C 0.8745(6) 0.6217(3) 0.55234(16) 0.0254(9) Uani 1 1 d . . . . .
H8A H 0.788008 0.648084 0.578215 0.030 Uiso 1 1 calc R . . . .
H8B H 0.983364 0.658932 0.549080 0.030 Uiso 1 1 calc R . . . .
C9 C 0.9302(6) 0.5356(3) 0.57188(16) 0.0236(9) Uani 1 1 d . . . . .
H9A H 1.020178 0.510022 0.546738 0.028 Uiso 1 1 calc R . . . .
H9B H 0.987128 0.539890 0.608110 0.028 Uiso 1 1 calc R . . . .
C10 C 0.8085(6) 0.3996(2) 0.59152(17) 0.0236(9) Uani 1 1 d . . . . .
H10A H 0.897857 0.400320 0.621651 0.028 Uiso 1 1 calc R . . . .
H10B H 0.861547 0.366498 0.561280 0.028 Uiso 1 1 calc R . . . .
C11 C 0.6328(6) 0.3605(3) 0.60957(15) 0.0238(9) Uani 1 1 d . . . . .
H11A H 0.654020 0.301826 0.622661 0.029 Uiso 1 1 calc R . . . .
H11B H 0.578220 0.394211 0.639301 0.029 Uiso 1 1 calc R . . . .
C12 C 0.3389(6) 0.3228(3) 0.57681(16) 0.0221(8) Uani 1 1 d . . . . .
H12A H 0.267043 0.361959 0.599903 0.027 Uiso 1 1 calc R . . . .
H12B H 0.356092 0.268610 0.596565 0.027 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 2.516(3) . ?
Sr1 O1 2.516(3) 5_666 ?
Sr1 O5 2.740(3) 5_666 ?
Sr1 O5 2.740(3) . ?
Sr1 O6 2.700(3) 5_666 ?
Sr1 O6 2.700(3) . ?
Sr1 O7 2.711(3) 5_666 ?
Sr1 O7 2.711(3) . ?
Sr1 N1 2.832(4) . ?
Sr1 N1 2.832(4) 5_666 ?
O1 N1 1.255(5) . ?
O2 C2 1.215(5) . ?
O3 C3 1.224(5) . ?
O4 C4 1.218(5) . ?
O5 C7 1.436(5) . ?
O5 C8 1.436(5) . ?
O6 C9 1.425(5) . ?
O6 C10 1.433(5) . ?
O7 C11 1.427(5) . ?
O7 C12 1.440(5) . ?
N1 C1 1.352(5) . ?
N2 C2 1.407(5) . ?
N2 C3 1.379(5) . ?
N2 C5 1.471(5) . ?
N3 C3 1.382(5) . ?
N3 C4 1.405(5) . ?
N3 C6 1.464(5) . ?
C1 C2 1.459(6) . ?
C1 C4 1.453(6) . ?
C7 C12 1.492(6) 5_666 ?
C8 C9 1.493(6) . ?
C10 C11 1.490(6) . ?

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 180.0 . 5_666 ?
O1 Sr1 O5 74.27(10) 5_666 5_666 ?
O1 Sr1 O5 105.73(10) . 5_666 ?
O1 Sr1 O5 105.73(10) 5_666 . ?
O1 Sr1 O5 74.27(10) . . ?
O1 Sr1 O6 83.53(10) 5_666 5_666 ?
O1 Sr1 O6 96.47(10) . 5_666 ?
O1 Sr1 O6 96.47(10) 5_666 . ?
O1 Sr1 O6 83.53(10) . . ?
O1 Sr1 O7 107.38(10) . . ?
O1 Sr1 O7 107.38(10) 5_666 5_666 ?
O1 Sr1 O7 72.62(10) 5_666 . ?
O1 Sr1 O7 72.62(10) . 5_666 ?
O1 Sr1 N1 153.70(10) 5_666 . ?
O1 Sr1 N1 26.30(10) 5_666 5_666 ?
O1 Sr1 N1 26.29(10) . . ?
O1 Sr1 N1 153.71(10) . 5_666 ?
O5 Sr1 O5 180.0 . 5_666 ?
O5 Sr1 N1 89.91(10) 5_666 5_666 ?
O5 Sr1 N1 90.09(10) . 5_666 ?
O5 Sr1 N1 89.91(10) . . ?
O5 Sr1 N1 90.09(10) 5_666 . ?
O6 Sr1 O5 120.29(8) 5_666 . ?
O6 Sr1 O5 59.71(8) 5_666 5_666 ?
O6 Sr1 O5 59.71(8) . . ?
O6 Sr1 O5 120.29(8) . 5_666 ?
O6 Sr1 O6 180.0 . 5_666 ?
O6 Sr1 O7 119.74(8) . 5_666 ?
O6 Sr1 O7 119.74(8) 5_666 . ?
O6 Sr1 O7 60.26(8) . . ?
O6 Sr1 O7 60.26(8) 5_666 5_666 ?
O6 Sr1 N1 72.98(9) 5_666 5_666 ?
O6 Sr1 N1 107.02(10) 5_666 . ?
O6 Sr1 N1 72.98(9) . . ?
O6 Sr1 N1 107.02(10) . 5_666 ?
O7 Sr1 O5 60.75(8) . 5_666 ?
O7 Sr1 O5 119.25(8) . . ?
O7 Sr1 O5 60.75(8) 5_666 . ?
O7 Sr1 O5 119.25(8) 5_666 5_666 ?
O7 Sr1 O7 180.0 . 5_666 ?
O7 Sr1 N1 98.67(10) . 5_666 ?
O7 Sr1 N1 81.33(10) . . ?
O7 Sr1 N1 81.33(10) 5_666 5_666 ?
O7 Sr1 N1 98.67(10) 5_666 . ?
N1 Sr1 N1 180.0 5_666 . ?
N1 O1 Sr1 91.0(2) . . ?
C7 O5 Sr1 116.8(2) . . ?
C8 O5 Sr1 114.3(2) . . ?
C8 O5 C7 110.8(3) . . ?
C9 O6 Sr1 121.4(2) . . ?
C9 O6 C10 111.8(3) . . ?
C10 O6 Sr1 115.6(2) . . ?
C11 O7 Sr1 118.6(2) . . ?
C11 O7 C12 111.4(3) . . ?
C12 O7 Sr1 115.2(2) . . ?
O1 N1 Sr1 62.7(2) . . ?
O1 N1 C1 119.1(4) . . ?
C1 N1 Sr1 157.8(3) . . ?
C2 N2 C5 116.4(3) . . ?
C3 N2 C2 125.2(3) . . ?
C3 N2 C5 118.5(3) . . ?
C3 N3 C4 125.3(3) . . ?
C3 N3 C6 116.9(3) . . ?
C4 N3 C6 117.5(3) . . ?
N1 C1 C2 124.4(4) . . ?
N1 C1 C4 114.3(4) . . ?
C4 C1 C2 121.2(3) . . ?
O2 C2 N2 118.3(4) . . ?
O2 C2 C1 126.0(4) . . ?
N2 C2 C1 115.7(3) . . ?
O3 C3 N2 122.2(4) . . ?
O3 C3 N3 121.0(4) . . ?
N2 C3 N3 116.9(3) . . ?
O4 C4 N3 119.0(4) . . ?
O4 C4 C1 125.3(4) . . ?
N3 C4 C1 115.6(3) . . ?
O5 C7 C12 107.6(3) . 5_666 ?
O5 C8 C9 107.9(3) . . ?
O6 C9 C8 107.4(3) . . ?
O6 C10 C11 107.5(3) . . ?
O7 C11 C10 106.8(3) . . ?
O7 C12 C7 107.2(3) . 5_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
