# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_l-hk
_database_code_depnum_ccdc_archive 'CCDC 2090235'
loop_
_audit_author_name
_audit_author_address
'Harald Krautscheid'
;Universitaet Leipzig
Germany
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2H8N 1+, C14H5N2O6 1-'
_chemical_formula_sum            'C16 H13 N3 O6'
_chemical_formula_weight         343.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   6.6813(7)
_cell_length_b                   9.1526(9)
_cell_length_c                   12.8079(13)
_cell_angle_alpha                71.835(8)
_cell_angle_beta                 78.233(9)
_cell_angle_gamma                71.616(8)
_cell_volume                     701.34(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    5681
_cell_measurement_theta_min      5.29
_cell_measurement_theta_max      71.03

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_F_000             356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.081
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20194
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         5.284
_diffrn_reflns_theta_max         67.983
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4632
_reflns_number_gt                3092
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-AREA'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
'Refined as a 2-component twin, 0.377 : 0.623(2),Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0787P)²+0.0872P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4632
_refine_ls_number_parameters     233
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1575
_refine_ls_wR_factor_gt          0.1456
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_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
O1 O 0.9314(4) 0.2632(3) 0.7281(2) 0.0394(7) Uani 1 1 d . . . . .
O2 O 0.8237(4) 0.0229(3) 0.8836(2) 0.0393(7) Uani 1 1 d . . . . .
O3 O 0.8853(5) -0.2474(3) 0.8325(2) 0.0482(8) Uani 1 1 d . . . . .
N1 N 0.8898(5) 0.0123(3) 0.7773(2) 0.0331(7) Uani 1 1 d . . . . .
C1 C 0.9085(6) -0.1334(4) 0.7571(3) 0.0348(8) Uani 1 1 d . . . . .
C2 C 0.9360(6) 0.1458(4) 0.7004(3) 0.0335(8) Uani 1 1 d . . . . .
C3 C 0.9787(5) 0.1399(4) 0.5835(3) 0.0291(8) Uani 1 1 d . . . . .
C4 C 1.0040(6) 0.2732(4) 0.5003(3) 0.0331(8) Uani 1 1 d . . . . .
H4 H 0.9980 0.3675 0.5185 0.040 Uiso 1 1 calc R U . . .
C5 C 1.0387(6) 0.2712(4) 0.3887(3) 0.0325(8) Uani 1 1 d . . . . .
H5A H 1.0562 0.3641 0.3324 0.039 Uiso 1 1 calc R U . . .
C6 C 1.0473(6) 0.1368(4) 0.3607(3) 0.0318(8) Uani 1 1 d . . . . .
C7 C 1.0174(5) -0.0011(4) 0.4441(3) 0.0288(8) Uani 1 1 d . . . . .
O4 O 0.4227(4) 0.4280(3) 0.8444(2) 0.0432(7) Uani 1 1 d . . . . .
O5 O 0.4207(5) 0.1314(3) 0.8655(2) 0.0433(7) Uani 1 1 d . . . . .
H5 H 0.576(9) 0.084(6) 0.881(4) 0.086(17) Uiso 1 1 d . . . . .
O6 O 0.4408(4) 0.0436(3) 0.6835(2) 0.0404(7) Uani 1 1 d . . . . .
N2 N 0.4386(5) 0.2370(3) 0.7618(2) 0.0346(7) Uani 1 1 d . . . . .
C8 C 0.4478(6) 0.1790(4) 0.6713(3) 0.0347(9) Uani 1 1 d . . . . .
C9 C 0.4412(6) 0.3899(4) 0.7593(3) 0.0339(8) Uani 1 1 d . . . . .
C10 C 0.4688(5) 0.4990(4) 0.6483(3) 0.0326(8) Uani 1 1 d . . . . .
C11 C 0.4845(6) 0.4479(4) 0.5530(3) 0.0317(8) Uani 1 1 d . . . . .
C12 C 0.4801(6) 0.6514(4) 0.6376(3) 0.0347(9) Uani 1 1 d . . . . .
H12 H 0.4693 0.6856 0.7019 0.042 Uiso 1 1 calc R U . . .
C13 C 0.5072(6) 0.7550(4) 0.5334(3) 0.0339(9) Uani 1 1 d . . . . .
H13 H 0.5130 0.8597 0.5275 0.041 Uiso 1 1 calc R U . . .
C14 C 0.5258(6) 0.7086(4) 0.4388(3) 0.0316(8) Uani 1 1 d . . . . .
N3 N 0.8852(5) 0.2340(3) 0.9819(3) 0.0384(8) Uani 1 1 d . . . . .
H3A H 1.0039 0.1826 1.0167 0.046 Uiso 1 1 calc R U . . .
H3B H 0.8906 0.1861 0.9285 0.046 Uiso 1 1 calc R U . . .
C15 C 0.6952(7) 0.2169(5) 1.0632(3) 0.0467(10) Uani 1 1 d . . . . .
H15A H 0.5680 0.2603 1.0246 0.070 Uiso 1 1 calc R U . . .
H15B H 0.6820 0.2756 1.1177 0.070 Uiso 1 1 calc R U . . .
H15C H 0.7102 0.1037 1.1011 0.070 Uiso 1 1 calc R U . . .
C16 C 0.8844(7) 0.4012(4) 0.9298(3) 0.0420(10) Uani 1 1 d . . . . .
H16A H 1.0204 0.4059 0.8842 0.063 Uiso 1 1 calc R U . . .
H16B H 0.8635 0.4564 0.9872 0.063 Uiso 1 1 calc R U . . .
H16C H 0.7688 0.4531 0.8830 0.063 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.222(4) . ?
O2 N1 1.368(4) . ?
O3 C1 1.207(4) . ?
N1 C2 1.386(5) . ?
N1 C1 1.399(4) . ?
C1 C6 1.485(5) 2_756 ?
C2 C3 1.480(5) . ?
C3 C4 1.378(5) . ?
C3 C7 1.414(5) 2_756 ?
C4 C5 1.405(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.367(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.416(5) . ?
C6 C1 1.485(5) 2_756 ?
C7 C7 1.407(7) 2_756 ?
C7 C3 1.414(5) 2_756 ?
O4 C9 1.216(4) . ?
O5 N2 1.385(4) . ?
O5 H5 1.02(5) . ?
O6 C8 1.215(4) . ?
N2 C9 1.395(4) . ?
N2 C8 1.401(5) . ?
C8 C14 1.478(5) 2_666 ?
C9 C10 1.475(5) . ?
C10 C12 1.383(5) . ?
C10 C11 1.412(5) . ?
C11 C11 1.413(7) 2_666 ?
C11 C14 1.426(5) 2_666 ?
C12 C13 1.390(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(5) . ?
C13 H13 0.9500 . ?
C14 C11 1.426(5) 2_666 ?
C14 C8 1.478(5) 2_666 ?
N3 C16 1.465(4) . ?
N3 C15 1.485(5) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
O2 N1 C2 116.9(3) . . ?
O2 N1 C1 116.8(3) . . ?
C2 N1 C1 126.3(3) . . ?
O3 C1 N1 120.7(3) . . ?
O3 C1 C6 123.1(3) . 2_756 ?
N1 C1 C6 116.2(3) . 2_756 ?
O1 C2 N1 121.3(3) . . ?
O1 C2 C3 122.7(3) . . ?
N1 C2 C3 115.9(3) . . ?
C4 C3 C7 119.4(3) . 2_756 ?
C4 C3 C2 120.1(3) . . ?
C7 C3 C2 120.5(3) 2_756 . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 C1 120.3(3) . 2_756 ?
C7 C6 C1 119.6(3) . 2_756 ?
C7 C7 C3 119.8(4) 2_756 2_756 ?
C7 C7 C6 119.4(4) 2_756 . ?
C3 C7 C6 120.8(3) 2_756 . ?
N2 O5 H5 102(3) . . ?
O5 N2 C9 116.4(3) . . ?
O5 N2 C8 116.3(3) . . ?
C9 N2 C8 127.3(3) . . ?
O6 C8 N2 121.6(3) . . ?
O6 C8 C14 122.8(3) . 2_666 ?
N2 C8 C14 115.5(3) . 2_666 ?
O4 C9 N2 121.0(3) . . ?
O4 C9 C10 123.1(3) . . ?
N2 C9 C10 115.9(3) . . ?
C12 C10 C11 119.9(3) . . ?
C12 C10 C9 120.0(3) . . ?
C11 C10 C9 120.1(3) . . ?
C10 C11 C11 119.7(4) . 2_666 ?
C10 C11 C14 121.3(3) . 2_666 ?
C11 C11 C14 119.0(4) 2_666 2_666 ?
C10 C12 C13 120.5(3) . . ?
C10 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 121.2(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C11 119.7(3) . 2_666 ?
C13 C14 C8 120.4(3) . 2_666 ?
C11 C14 C8 119.8(3) 2_666 2_666 ?
C16 N3 C15 112.7(3) . . ?
C16 N3 H3A 109.1 . . ?
C15 N3 H3A 109.1 . . ?
C16 N3 H3B 109.1 . . ?
C15 N3 H3B 109.1 . . ?
H3A N3 H3B 107.8 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

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
O2 N1 C1 O3 -6.4(5) . . . . ?
C2 N1 C1 O3 172.1(4) . . . . ?
O2 N1 C1 C6 172.3(3) . . . 2_756 ?
C2 N1 C1 C6 -9.2(5) . . . 2_756 ?
O2 N1 C2 O1 4.7(5) . . . . ?
C1 N1 C2 O1 -173.8(3) . . . . ?
O2 N1 C2 C3 -172.0(3) . . . . ?
C1 N1 C2 C3 9.5(5) . . . . ?
O1 C2 C3 C4 -3.5(5) . . . . ?
N1 C2 C3 C4 173.2(3) . . . . ?
O1 C2 C3 C7 179.9(3) . . . 2_756 ?
N1 C2 C3 C7 -3.4(5) . . . 2_756 ?
C7 C3 C4 C5 -1.5(5) 2_756 . . . ?
C2 C3 C4 C5 -178.2(3) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C4 C5 C6 C7 1.1(5) . . . . ?
C4 C5 C6 C1 -177.8(3) . . . 2_756 ?
C5 C6 C7 C7 -1.1(6) . . . 2_756 ?
C1 C6 C7 C7 177.9(4) 2_756 . . 2_756 ?
C5 C6 C7 C3 178.7(3) . . . 2_756 ?
C1 C6 C7 C3 -2.4(5) 2_756 . . 2_756 ?
O5 N2 C8 O6 -0.1(5) . . . . ?
C9 N2 C8 O6 -178.7(3) . . . . ?
O5 N2 C8 C14 -178.0(3) . . . 2_666 ?
C9 N2 C8 C14 3.4(5) . . . 2_666 ?
O5 N2 C9 O4 -1.9(5) . . . . ?
C8 N2 C9 O4 176.7(3) . . . . ?
O5 N2 C9 C10 177.7(3) . . . . ?
C8 N2 C9 C10 -3.7(5) . . . . ?
O4 C9 C10 C12 1.7(5) . . . . ?
N2 C9 C10 C12 -177.9(3) . . . . ?
O4 C9 C10 C11 -178.6(4) . . . . ?
N2 C9 C10 C11 1.8(5) . . . . ?
C12 C10 C11 C11 1.1(6) . . . 2_666 ?
C9 C10 C11 C11 -178.6(4) . . . 2_666 ?
C12 C10 C11 C14 179.8(3) . . . 2_666 ?
C9 C10 C11 C14 0.0(5) . . . 2_666 ?
C11 C10 C12 C13 -0.1(5) . . . . ?
C9 C10 C12 C13 179.7(3) . . . . ?
C10 C12 C13 C14 -0.7(6) . . . . ?
C12 C13 C14 C11 0.5(5) . . . 2_666 ?
C12 C13 C14 C8 179.3(3) . . . 2_666 ?

_refine_diff_density_max         0.255
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.056


####################################################################### 
# 
# 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_sr-hk
_database_code_depnum_ccdc_archive 'CCDC 2090237'
loop_
_audit_author_name
_audit_author_address
'Harald Krautscheid'
;Universitaet Leipzig
Germany
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H8 N2 O8 Sr'
_chemical_formula_sum            'C14 H8 N2 O8 Sr'
_chemical_formula_weight         419.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -0.3528 1.8200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.2948(8)
_cell_length_b                   6.5450(3)
_cell_length_c                   16.9823(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.890(5)
_cell_angle_gamma                90
_cell_volume                     1320.67(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    10256
_cell_measurement_theta_min      4.00
_cell_measurement_theta_max      70.63

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.112
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.016
_exptl_absorpt_coefficient_mu    6.222
_shelx_estimated_absorpt_T_min   0.140
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20273
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.993
_diffrn_reflns_theta_max         68.087
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4396
_reflns_number_gt                3313
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-AREA'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
'Refined as a 2-component twin,  0.598 : 0.402(2),Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0829P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4396
_refine_ls_number_parameters     240
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1592
_refine_ls_wR_factor_gt          0.1495
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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
O1 O 0.5690(5) 0.6726(9) 0.3495(3) 0.0342(12) Uani 1 1 d . . . . .
O2 O 0.6300(4) 0.7288(9) 0.2135(3) 0.0322(13) Uani 1 1 d . . . . .
O3 O 0.4777(5) 0.6892(12) 0.0740(3) 0.0438(16) Uani 1 1 d . . . . .
O4 O -0.1013(5) 0.7093(10) 0.0644(3) 0.0380(14) Uani 1 1 d . . . . .
O5 O -0.1645(4) 0.7156(9) 0.2021(3) 0.0302(12) Uani 1 1 d . . . . .
O6 O -0.0116(4) 0.6693(9) 0.3405(3) 0.0333(12) Uani 1 1 d . . . . .
N1 N 0.5205(6) 0.7094(11) 0.2120(4) 0.0297(14) Uani 1 1 d . . . . .
N2 N -0.0534(6) 0.7033(11) 0.2033(3) 0.0289(14) Uani 1 1 d . . . . .
C1 C 0.4433(7) 0.6956(13) 0.1355(5) 0.0330(18) Uani 1 1 d . . . . .
C2 C 0.3226(6) 0.6875(13) 0.1340(4) 0.0296(17) Uani 1 1 d . . . . .
C3 C 0.2431(6) 0.6843(13) 0.0605(4) 0.0298(16) Uani 1 1 d . . . . .
H3 H 0.2657 0.6800 0.0111 0.036 Uiso 1 1 calc R U . . .
C4 C 0.1279(6) 0.6873(12) 0.0587(4) 0.0301(16) Uani 1 1 d . . . . .
H4 H 0.0729 0.6869 0.0078 0.036 Uiso 1 1 calc R U . . .
C5 C 0.0941(6) 0.6909(13) 0.1304(4) 0.0280(16) Uani 1 1 d . . . . .
C6 C -0.0262(6) 0.7014(12) 0.1274(4) 0.0265(15) Uani 1 1 d . . . . .
C7 C 0.0225(7) 0.6861(13) 0.2787(4) 0.0288(16) Uani 1 1 d . . . . .
C8 C 0.1442(6) 0.6860(12) 0.2808(4) 0.0254(15) Uani 1 1 d . . . . .
C9 C 0.2250(6) 0.6844(12) 0.3542(4) 0.0286(16) Uani 1 1 d . . . . .
H9 H 0.2026 0.6842 0.4038 0.034 Uiso 1 1 calc R U . . .
C10 C 0.3381(6) 0.6831(12) 0.3565(4) 0.0285(16) Uani 1 1 d . . . . .
H10 H 0.3927 0.6793 0.4075 0.034 Uiso 1 1 calc R U . . .
C11 C 0.3729(6) 0.6873(12) 0.2846(4) 0.0263(16) Uani 1 1 d . . . . .
C12 C 0.4930(7) 0.6877(12) 0.2869(4) 0.0282(16) Uani 1 1 d . . . . .
C13 C 0.2914(6) 0.6866(12) 0.2087(4) 0.0255(15) Uani 1 1 d . . . . .
C14 C 0.1751(6) 0.6876(12) 0.2064(4) 0.0263(15) Uani 1 1 d . . . . .
Sr1 Sr 0.77580(6) 0.55497(11) 0.32397(3) 0.0298(2) Uani 1 1 d . . . . .
O1W O 0.7997(5) 0.9121(8) 0.3873(3) 0.0350(12) Uani 1 1 d . . . . .
H1WA H 0.7496 0.9942 0.3576 0.052 Uiso 1 1 d R U . . .
H1WB H 0.8643 0.9630 0.3844 0.052 Uiso 1 1 d R U . . .
O2WB O 0.819(2) 0.382(3) 0.4604(7) 0.032(5) Uani 0.51(4) 1 d . . P A 1
H2WA H 0.7580 0.3179 0.4666 0.048 Uiso 0.51(4) 1 d R U P A 1
H2WB H 0.8682 0.2816 0.4621 0.048 Uiso 0.51(4) 1 d R U P A 1
O2WA O 0.877(2) 0.453(3) 0.4723(8) 0.044(5) Uani 0.49(4) 1 d . . P A 2
H2WC H 0.9198 0.3472 0.4718 0.065 Uiso 0.49(4) 1 d R U P A 2
H2WD H 0.9233 0.5493 0.4955 0.065 Uiso 0.49(4) 1 d R U P A 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
O1 C12 1.226(9) . ?
O1 Sr1 2.795(6) . ?
O2 N1 1.345(8) . ?
O2 Sr1 2.510(5) . ?
O2 Sr1 2.585(6) 2_655 ?
O3 C1 1.225(10) . ?
O4 C6 1.222(9) . ?
O5 N2 1.364(8) . ?
O5 Sr1 2.586(6) 2 ?
O5 Sr1 2.590(5) 1_455 ?
O6 C7 1.232(9) . ?
O6 Sr1 2.663(5) 1_455 ?
N1 C1 1.401(9) . ?
N1 C12 1.405(9) . ?
N2 C7 1.382(9) . ?
N2 C6 1.412(9) . ?
C1 C2 1.478(10) . ?
C2 C3 1.374(10) . ?
C2 C13 1.416(10) . ?
C3 C4 1.409(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(10) . ?
C4 H4 0.9500 . ?
C5 C14 1.412(10) . ?
C5 C6 1.469(10) . ?
C7 C8 1.487(10) . ?
C8 C9 1.381(10) . ?
C8 C14 1.410(10) . ?
C9 C10 1.381(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(10) . ?
C10 H10 0.9500 . ?
C11 C13 1.414(10) . ?
C11 C12 1.467(11) . ?
C13 C14 1.421(10) . ?
Sr1 O2WB 2.510(10) . ?
Sr1 O1W 2.558(5) . ?
Sr1 O2 2.585(6) 2_645 ?
Sr1 O5 2.586(6) 2_545 ?
Sr1 O5 2.590(5) 1_655 ?
Sr1 O2WA 2.593(15) . ?
Sr1 O6 2.663(5) 1_655 ?
Sr1 Sr1 4.0749(7) 2_655 ?
Sr1 Sr1 4.0750(7) 2_645 ?
Sr1 H1WA 2.9642 . ?
Sr1 H1WB 2.9654 . ?
Sr1 H2WA 2.9316 . ?
Sr1 H2WB 2.9369 . ?
O1W H1WA 0.8728 . ?
O1W H1WB 0.8730 . ?
O2WB H2WA 0.8889 . ?
O2WB H2WB 0.8890 . ?
O2WA H2WC 0.8740 . ?
O2WA H2WD 0.8743 . ?

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
C12 O1 Sr1 114.1(5) . . ?
N1 O2 Sr1 119.4(4) . . ?
N1 O2 Sr1 125.6(5) . 2_655 ?
Sr1 O2 Sr1 106.21(18) . 2_655 ?
N2 O5 Sr1 122.5(5) . 2 ?
N2 O5 Sr1 116.9(4) . 1_455 ?
Sr1 O5 Sr1 103.86(18) 2 1_455 ?
C7 O6 Sr1 118.4(5) . 1_455 ?
O2 N1 C1 117.4(6) . . ?
O2 N1 C12 117.7(6) . . ?
C1 N1 C12 124.6(7) . . ?
O5 N2 C7 117.0(6) . . ?
O5 N2 C6 117.3(6) . . ?
C7 N2 C6 125.7(7) . . ?
O3 C1 N1 119.5(7) . . ?
O3 C1 C2 123.3(7) . . ?
N1 C1 C2 117.2(7) . . ?
C3 C2 C13 121.3(7) . . ?
C3 C2 C1 119.5(7) . . ?
C13 C2 C1 119.1(7) . . ?
C2 C3 C4 119.8(7) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.5(7) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C14 120.2(7) . . ?
C4 C5 C6 119.8(7) . . ?
C14 C5 C6 120.0(6) . . ?
O4 C6 N2 119.7(7) . . ?
O4 C6 C5 124.1(7) . . ?
N2 C6 C5 116.2(6) . . ?
O6 C7 N2 120.0(7) . . ?
O6 C7 C8 122.7(7) . . ?
N2 C7 C8 117.2(7) . . ?
C9 C8 C14 120.9(7) . . ?
C9 C8 C7 120.5(7) . . ?
C14 C8 C7 118.6(7) . . ?
C8 C9 C10 120.7(7) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 120.6(7) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C13 119.5(7) . . ?
C10 C11 C12 120.7(7) . . ?
C13 C11 C12 119.8(7) . . ?
O1 C12 N1 119.1(8) . . ?
O1 C12 C11 124.1(7) . . ?
N1 C12 C11 116.8(7) . . ?
C11 C13 C2 121.6(7) . . ?
C11 C13 C14 119.9(7) . . ?
C2 C13 C14 118.5(7) . . ?
C8 C14 C5 122.0(7) . . ?
C8 C14 C13 118.4(7) . . ?
C5 C14 C13 119.6(7) . . ?
O2WB Sr1 O2 146.7(5) . . ?
O2WB Sr1 O1W 92.9(5) . . ?
O2 Sr1 O1W 83.27(18) . . ?
O2WB Sr1 O2 81.5(3) . 2_645 ?
O2 Sr1 O2 118.01(12) . 2_645 ?
O1W Sr1 O2 147.94(17) . 2_645 ?
O2WB Sr1 O5 75.4(6) . 2_545 ?
O2 Sr1 O5 90.95(18) . 2_545 ?
O1W Sr1 O5 148.81(17) . 2_545 ?
O2 Sr1 O5 59.96(15) 2_645 2_545 ?
O2WB Sr1 O5 152.2(6) . 1_655 ?
O2 Sr1 O5 60.87(15) . 1_655 ?
O1W Sr1 O5 86.51(17) . 1_655 ?
O2 Sr1 O5 84.36(18) 2_645 1_655 ?
O5 Sr1 O5 117.24(13) 2_545 1_655 ?
O2 Sr1 O2WA 156.1(4) . . ?
O1W Sr1 O2WA 81.5(5) . . ?
O2 Sr1 O2WA 83.9(4) 2_645 . ?
O5 Sr1 O2WA 92.6(7) 2_545 . ?
O5 Sr1 O2WA 135.9(7) 1_655 . ?
O2WB Sr1 O6 93.5(6) . 1_655 ?
O2 Sr1 O6 116.39(17) . 1_655 ?
O1W Sr1 O6 72.24(18) . 1_655 ?
O2 Sr1 O6 76.59(17) 2_645 1_655 ?
O5 Sr1 O6 136.12(18) 2_545 1_655 ?
O5 Sr1 O6 59.89(15) 1_655 1_655 ?
O2WA Sr1 O6 76.0(7) . 1_655 ?
O2WB Sr1 O1 88.1(4) . . ?
O2 Sr1 O1 59.17(15) . . ?
O1W Sr1 O1 72.20(17) . . ?
O2 Sr1 O1 138.48(18) 2_645 . ?
O5 Sr1 O1 78.52(17) 2_545 . ?
O5 Sr1 O1 117.89(16) 1_655 . ?
O2WA Sr1 O1 98.5(5) . . ?
O6 Sr1 O1 144.44(18) 1_655 . ?
O2WB Sr1 Sr1 153.4(4) . 2_655 ?
O2 Sr1 Sr1 37.53(13) . 2_655 ?
O1W Sr1 Sr1 60.53(12) . 2_655 ?
O2 Sr1 Sr1 121.33(12) 2_645 2_655 ?
O5 Sr1 Sr1 126.33(11) 2_545 2_655 ?
O5 Sr1 Sr1 38.04(12) 1_655 2_655 ?
O2WA Sr1 Sr1 139.9(6) . 2_655 ?
O6 Sr1 Sr1 80.35(12) 1_655 2_655 ?
O1 Sr1 Sr1 82.57(12) . 2_655 ?
O2WB Sr1 Sr1 99.8(4) . 2_645 ?
O2 Sr1 Sr1 86.28(14) . 2_645 ?
O1W Sr1 Sr1 167.37(12) . 2_645 ?
O2 Sr1 Sr1 36.27(11) 2_645 2_645 ?
O5 Sr1 Sr1 38.10(11) 2_545 2_645 ?
O5 Sr1 Sr1 82.21(13) 1_655 2_645 ?
O2WA Sr1 Sr1 110.6(5) . 2_645 ?
O6 Sr1 Sr1 106.48(12) 1_655 2_645 ?
O1 Sr1 Sr1 108.25(12) . 2_645 ?
Sr1 Sr1 Sr1 106.85(3) 2_655 2_645 ?
O2WB Sr1 H1WA 105.5 . . ?
O2 Sr1 H1WA 67.2 . . ?
O1W Sr1 H1WA 16.1 . . ?
O2 Sr1 H1WA 157.8 2_645 . ?
O5 Sr1 H1WA 141.9 2_545 . ?
O5 Sr1 H1WA 80.1 1_655 . ?
O2WA Sr1 H1WA 96.4 . . ?
O6 Sr1 H1WA 81.9 1_655 . ?
O1 Sr1 H1WA 63.6 . . ?
Sr1 Sr1 H1WA 48.1 2_655 . ?
Sr1 Sr1 H1WA 152.9 2_645 . ?
O2WB Sr1 H1WB 96.6 . . ?
O2 Sr1 H1WB 88.8 . . ?
O1W Sr1 H1WB 16.1 . . ?
O2 Sr1 H1WB 132.9 2_645 . ?
O5 Sr1 H1WB 164.5 2_545 . ?
O5 Sr1 H1WB 75.9 1_655 . ?
O2WA Sr1 H1WB 81.6 . . ?
O6 Sr1 H1WB 56.5 1_655 . ?
O1 Sr1 H1WB 88.0 . . ?
Sr1 Sr1 H1WB 58.4 2_655 . ?
Sr1 Sr1 H1WB 157.2 2_645 . ?
H1WA Sr1 H1WB 26.9 . . ?
O2WB Sr1 H2WA 16.6 . . ?
O2 Sr1 H2WA 131.8 . . ?
O1W Sr1 H2WA 99.3 . . ?
O2 Sr1 H2WA 84.2 2_645 . ?
O5 Sr1 H2WA 62.5 2_545 . ?
O5 Sr1 H2WA 166.3 1_655 . ?
O6 Sr1 H2WA 110.0 1_655 . ?
O1 Sr1 H2WA 75.7 . . ?
Sr1 Sr1 H2WA 154.4 2_655 . ?
Sr1 Sr1 H2WA 92.9 2_645 . ?
H1WA Sr1 H2WA 108.6 . . ?
H1WB Sr1 H2WA 106.8 . . ?
O2WB Sr1 H2WB 16.5 . . ?
O2 Sr1 H2WB 158.2 . . ?
O1W Sr1 H2WB 104.0 . . ?
O2 Sr1 H2WB 65.6 2_645 . ?
O5 Sr1 H2WB 72.1 2_545 . ?
O5 Sr1 H2WB 139.0 1_655 . ?
O6 Sr1 H2WB 85.4 1_655 . ?
O1 Sr1 H2WB 103.0 . . ?
Sr1 Sr1 H2WB 161.6 2_655 . ?
Sr1 Sr1 H2WB 88.3 2_645 . ?
H1WA Sr1 H2WB 118.4 . . ?
H1WB Sr1 H2WB 103.9 . . ?
H2WA Sr1 H2WB 27.6 . . ?
Sr1 O1W H1WA 109.4 . . ?
Sr1 O1W H1WB 109.5 . . ?
H1WA O1W H1WB 104.5 . . ?
Sr1 O2WB H2WA 109.7 . . ?
Sr1 O2WB H2WB 110.1 . . ?
H2WA O2WB H2WB 103.7 . . ?
Sr1 O2WA H2WC 109.5 . . ?
Sr1 O2WA H2WD 110.3 . . ?
H2WC O2WA H2WD 104.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sr1 O2 N1 C1 -143.5(6) . . . . ?
Sr1 O2 N1 C1 73.7(8) 2_655 . . . ?
Sr1 O2 N1 C12 31.4(9) . . . . ?
Sr1 O2 N1 C12 -111.4(7) 2_655 . . . ?
Sr1 O5 N2 C7 104.4(7) 2 . . . ?
Sr1 O5 N2 C7 -25.5(9) 1_455 . . . ?
Sr1 O5 N2 C6 -78.0(8) 2 . . . ?
Sr1 O5 N2 C6 152.1(5) 1_455 . . . ?
O2 N1 C1 O3 4.3(13) . . . . ?
C12 N1 C1 O3 -170.2(8) . . . . ?
O2 N1 C1 C2 -176.2(7) . . . . ?
C12 N1 C1 C2 9.3(13) . . . . ?
O3 C1 C2 C3 -3.9(15) . . . . ?
N1 C1 C2 C3 176.7(7) . . . . ?
O3 C1 C2 C13 177.2(8) . . . . ?
N1 C1 C2 C13 -2.2(13) . . . . ?
C13 C2 C3 C4 2.2(14) . . . . ?
C1 C2 C3 C4 -176.7(8) . . . . ?
C2 C3 C4 C5 -0.8(14) . . . . ?
C3 C4 C5 C14 -1.2(14) . . . . ?
C3 C4 C5 C6 177.8(8) . . . . ?
O5 N2 C6 O4 -0.4(12) . . . . ?
C7 N2 C6 O4 176.9(8) . . . . ?
O5 N2 C6 C5 179.2(7) . . . . ?
C7 N2 C6 C5 -3.4(13) . . . . ?
C4 C5 C6 O4 -0.7(15) . . . . ?
C14 C5 C6 O4 178.3(7) . . . . ?
C4 C5 C6 N2 179.7(7) . . . . ?
C14 C5 C6 N2 -1.3(13) . . . . ?
Sr1 O6 C7 N2 18.3(10) 1_455 . . . ?
Sr1 O6 C7 C8 -160.9(6) 1_455 . . . ?
O5 N2 C7 O6 4.6(12) . . . . ?
C6 N2 C7 O6 -172.8(8) . . . . ?
O5 N2 C7 C8 -176.2(7) . . . . ?
C6 N2 C7 C8 6.4(13) . . . . ?
O6 C7 C8 C9 -5.6(14) . . . . ?
N2 C7 C8 C9 175.2(7) . . . . ?
O6 C7 C8 C14 174.4(7) . . . . ?
N2 C7 C8 C14 -4.8(12) . . . . ?
C14 C8 C9 C10 -0.4(13) . . . . ?
C7 C8 C9 C10 179.6(8) . . . . ?
C8 C9 C10 C11 1.2(14) . . . . ?
C9 C10 C11 C13 -1.9(13) . . . . ?
C9 C10 C11 C12 179.4(7) . . . . ?
Sr1 O1 C12 N1 -19.5(9) . . . . ?
Sr1 O1 C12 C11 161.3(7) . . . . ?
O2 N1 C12 O1 -5.2(11) . . . . ?
C1 N1 C12 O1 169.3(8) . . . . ?
O2 N1 C12 C11 174.1(7) . . . . ?
C1 N1 C12 C11 -11.4(12) . . . . ?
C10 C11 C12 O1 4.4(14) . . . . ?
C13 C11 C12 O1 -174.2(7) . . . . ?
C10 C11 C12 N1 -174.8(7) . . . . ?
C13 C11 C12 N1 6.6(12) . . . . ?
C10 C11 C13 C2 -179.0(8) . . . . ?
C12 C11 C13 C2 -0.3(12) . . . . ?
C10 C11 C13 C14 1.8(12) . . . . ?
C12 C11 C13 C14 -179.6(8) . . . . ?
C3 C2 C13 C11 179.2(8) . . . . ?
C1 C2 C13 C11 -1.9(13) . . . . ?
C3 C2 C13 C14 -1.6(13) . . . . ?
C1 C2 C13 C14 177.4(8) . . . . ?
C9 C8 C14 C5 -179.5(8) . . . . ?
C7 C8 C14 C5 0.5(12) . . . . ?
C9 C8 C14 C13 0.3(12) . . . . ?
C7 C8 C14 C13 -179.7(8) . . . . ?
C4 C5 C14 C8 -178.4(8) . . . . ?
C6 C5 C14 C8 2.5(13) . . . . ?
C4 C5 C14 C13 1.8(13) . . . . ?
C6 C5 C14 C13 -177.2(8) . . . . ?
C11 C13 C14 C8 -1.0(13) . . . . ?
C2 C13 C14 C8 179.8(7) . . . . ?
C11 C13 C14 C5 178.8(7) . . . . ?
C2 C13 C14 C5 -0.4(14) . . . . ?

_refine_diff_density_max         0.611
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.128



_exptl_crystal_recrystallization_method 'solvothermal synthesis'
####################################################################### 
# 
# 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_h2ondi
_database_code_depnum_ccdc_archive 'CCDC 2106731'
loop_
_audit_author_name
_audit_author_address
'Harald Krautscheid'
;Universitaet Leipzig
Germany
;
_audit_update_record             
;
2021-09-01 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H15 N3 O7'
_chemical_formula_weight         385.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   7.4711(3)
_cell_length_b                   8.7536(4)
_cell_length_c                   14.0801(7)
_cell_angle_alpha                78.791(4)
_cell_angle_beta                 82.589(4)
_cell_angle_gamma                67.238(3)
_cell_volume                     831.44(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    7989
_cell_measurement_theta_min      5.55
_cell_measurement_theta_max      70.55

_exptl_crystal_description       plate
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_F_000             400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.028
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_correction_T_min  0.2494
_exptl_absorpt_correction_T_max  0.9765
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            29437
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         5.551
_diffrn_reflns_theta_max         67.974
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5795
_reflns_number_gt                2778
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'STOE X-Area'
_computing_cell_refinement       'STOE X-Area'
_computing_data_reduction        'STOE X-Area'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.724(2)
 0.276(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3.a Me refined with riding coordinates:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C10(H10), C9(H9)
3.c Idealised tetrahedral OH refined as rotating group:
 O002(H002), O005(H005)
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1315P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5795
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0759
_refine_ls_wR_factor_ref         0.2537
_refine_ls_wR_factor_gt          0.2285
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.000
_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
O1 O 0.7868(5) 0.4576(4) 0.8403(2) 0.0933(10) Uani 1 1 d . . . . .
O2 O 1.0486(4) 0.1546(4) 0.8450(2) 0.0916(10) Uani 1 1 d . . . . .
H2 H 1.1583 0.0857 0.8358 0.137 Uiso 1 1 calc R U . . .
O3 O 1.1572(4) 0.0253(4) 0.6843(2) 0.0951(10) Uani 1 1 d . . . . .
O4 O 0.7502(5) 0.4890(4) 0.2430(2) 0.0899(9) Uani 1 1 d . . . . .
O5 O 0.4495(4) 0.7754(4) 0.2436(2) 0.0837(9) Uani 1 1 d . . . . .
H5 H 0.4885 0.8470 0.2123 0.125 Uiso 1 1 calc R U . . .
O6 O 0.3641(4) 0.9200(3) 0.3993(2) 0.0856(9) Uani 1 1 d . . . . .
N1 N 0.9789(4) 0.2483(4) 0.7572(2) 0.0703(9) Uani 1 1 d . . . . .
N2 N 0.5559(5) 0.6996(4) 0.3251(2) 0.0696(8) Uani 1 1 d . . . . .
C1 C 1.0384(5) 0.1673(5) 0.6770(3) 0.0680(10) Uani 1 1 d . . . . .
C2 C 0.9538(5) 0.2675(4) 0.5854(3) 0.0589(9) Uani 1 1 d . . . . .
C3 C 1.0126(5) 0.2002(4) 0.5013(3) 0.0623(9) Uani 1 1 d . . . . .
H3 H 1.1071 0.0928 0.5024 0.075 Uiso 1 1 calc R U . . .
C4 C 0.9319(5) 0.2914(4) 0.4138(3) 0.0636(9) Uani 1 1 d . . . . .
H4 H 0.9726 0.2445 0.3572 0.076 Uiso 1 1 calc R U . . .
C5 C 0.7918(5) 0.4509(4) 0.4113(3) 0.0595(9) Uani 1 1 d . . . . .
C6 C 0.7037(5) 0.5423(5) 0.3189(3) 0.0663(9) Uani 1 1 d . . . . .
C7 C 0.4907(5) 0.7816(5) 0.4058(3) 0.0676(10) Uani 1 1 d . . . . .
C8 C 0.5873(5) 0.6866(4) 0.4965(3) 0.0604(9) Uani 1 1 d . . . . .
C9 C 0.5306(5) 0.7544(5) 0.5805(3) 0.0697(10) Uani 1 1 d . . . . .
H9 H 0.4373 0.8622 0.5794 0.084 Uiso 1 1 calc R U . . .
C10 C 0.6119(5) 0.6627(5) 0.6681(3) 0.0687(10) Uani 1 1 d . . . . .
H10 H 0.5716 0.7098 0.7247 0.082 Uiso 1 1 calc R U . . .
C11 C 0.7515(5) 0.5029(5) 0.6708(3) 0.0623(9) Uani 1 1 d . . . . .
C12 C 0.8349(5) 0.4069(5) 0.7634(3) 0.0701(10) Uani 1 1 d . . . . .
C13 C 0.8124(4) 0.4314(4) 0.5848(3) 0.0566(8) Uani 1 1 d . . . . .
C14 C 0.7310(5) 0.5236(4) 0.4966(3) 0.0572(8) Uani 1 1 d . . . . .
O7 O 0.5620(4) 1.0144(4) 0.1546(2) 0.0857(9) Uani 1 1 d . . . . .
N3 N 0.3385(10) 1.2053(6) 0.0655(4) 0.141(2) Uani 1 1 d . . . . .
C15 C 0.4948(9) 1.1360(7) 0.0879(4) 0.113(2) Uani 1 1 d . . . . .
C16 C 0.6480(10) 1.2113(9) 0.0301(6) 0.165(3) Uani 1 1 d . . . . .
H16A H 0.7749 1.1458 0.0534 0.247 Uiso 1 1 calc R U . . .
H16B H 0.6503 1.2081 -0.0378 0.247 Uiso 1 1 calc R U . . .
H16C H 0.6111 1.3252 0.0399 0.247 Uiso 1 1 calc R U . . .
C17 C 0.2659(11) 1.3449(6) -0.0171(4) 0.154(3) Uani 1 1 d . . . . .
H17A H 0.1277 1.3788 -0.0185 0.232 Uiso 1 1 calc R U . . .
H17B H 0.2963 1.4384 -0.0089 0.232 Uiso 1 1 calc R U . . .
H17C H 0.3274 1.3072 -0.0770 0.232 Uiso 1 1 calc R U . . .
C18 C 0.1844(9) 1.1527(9) 0.1317(6) 0.146(3) Uani 1 1 d . . . . .
H18A H 0.0582 1.2173 0.1074 0.219 Uiso 1 1 calc R U . . .
H18B H 0.2132 1.0356 0.1328 0.219 Uiso 1 1 calc R U . . .
H18C H 0.1858 1.1726 0.1962 0.219 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C12 1.210(4) . ?
O2 N1 1.383(4) . ?
O2 H2 0.8200 . ?
O3 C1 1.210(4) . ?
O4 C6 1.206(4) . ?
O5 N2 1.385(4) . ?
O5 H5 0.8200 . ?
O6 C7 1.209(4) . ?
N1 C1 1.384(5) . ?
N1 C12 1.400(5) . ?
N2 C7 1.395(5) . ?
N2 C6 1.403(5) . ?
C1 C2 1.475(5) . ?
C2 C3 1.370(5) . ?
C2 C13 1.414(5) . ?
C3 C4 1.399(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(5) . ?
C4 H4 0.9300 . ?
C5 C14 1.410(5) . ?
C5 C6 1.474(5) . ?
C7 C8 1.485(5) . ?
C8 C9 1.371(5) . ?
C8 C14 1.415(5) . ?
C9 C10 1.402(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(5) . ?
C10 H10 0.9300 . ?
C11 C13 1.413(5) . ?
C11 C12 1.474(5) . ?
C13 C14 1.411(5) . ?
O7 C15 1.260(6) . ?
N3 C15 1.142(7) . ?
N3 C17 1.496(6) . ?
N3 C18 1.540(8) . ?
C15 C16 1.594(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 O2 H2 109.5 . . ?
N2 O5 H5 109.5 . . ?
O2 N1 C1 116.8(3) . . ?
O2 N1 C12 115.0(3) . . ?
C1 N1 C12 127.6(3) . . ?
O5 N2 C7 115.9(3) . . ?
O5 N2 C6 115.7(3) . . ?
C7 N2 C6 128.1(3) . . ?
O3 C1 N1 120.0(4) . . ?
O3 C1 C2 124.3(3) . . ?
N1 C1 C2 115.6(3) . . ?
C3 C2 C13 120.5(4) . . ?
C3 C2 C1 119.5(3) . . ?
C13 C2 C1 120.0(3) . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C14 120.2(4) . . ?
C4 C5 C6 119.2(3) . . ?
C14 C5 C6 120.6(3) . . ?
O4 C6 N2 121.1(4) . . ?
O4 C6 C5 124.1(4) . . ?
N2 C6 C5 114.8(3) . . ?
O6 C7 N2 120.5(4) . . ?
O6 C7 C8 124.3(4) . . ?
N2 C7 C8 115.1(3) . . ?
C9 C8 C14 120.5(4) . . ?
C9 C8 C7 119.8(3) . . ?
C14 C8 C7 119.7(3) . . ?
C8 C9 C10 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C13 119.8(4) . . ?
C10 C11 C12 120.0(3) . . ?
C13 C11 C12 120.2(3) . . ?
O1 C12 N1 120.7(4) . . ?
O1 C12 C11 124.2(4) . . ?
N1 C12 C11 115.1(3) . . ?
C14 C13 C2 118.9(3) . . ?
C14 C13 C11 119.9(3) . . ?
C2 C13 C11 121.2(4) . . ?
C13 C14 C5 119.5(3) . . ?
C13 C14 C8 118.9(3) . . ?
C5 C14 C8 121.6(4) . . ?
C15 N3 C17 127.8(8) . . ?
C15 N3 C18 115.4(6) . . ?
C17 N3 C18 116.8(6) . . ?
N3 C15 O7 129.5(8) . . ?
N3 C15 C16 115.0(7) . . ?
O7 C15 C16 115.3(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
O2 N1 C1 O3 -5.4(6) . . . . ?
C12 N1 C1 O3 -175.5(4) . . . . ?
O2 N1 C1 C2 176.9(3) . . . . ?
C12 N1 C1 C2 6.8(6) . . . . ?
O3 C1 C2 C3 -1.1(6) . . . . ?
N1 C1 C2 C3 176.5(3) . . . . ?
O3 C1 C2 C13 178.6(4) . . . . ?
N1 C1 C2 C13 -3.8(5) . . . . ?
C13 C2 C3 C4 -0.9(5) . . . . ?
C1 C2 C3 C4 178.8(3) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C4 C5 C14 0.8(5) . . . . ?
C3 C4 C5 C6 -177.8(3) . . . . ?
O5 N2 C6 O4 9.5(5) . . . . ?
C7 N2 C6 O4 -177.2(4) . . . . ?
O5 N2 C6 C5 -169.8(3) . . . . ?
C7 N2 C6 C5 3.5(5) . . . . ?
C4 C5 C6 O4 -2.4(6) . . . . ?
C14 C5 C6 O4 179.0(4) . . . . ?
C4 C5 C6 N2 176.8(3) . . . . ?
C14 C5 C6 N2 -1.7(5) . . . . ?
O5 N2 C7 O6 -8.6(5) . . . . ?
C6 N2 C7 O6 178.1(4) . . . . ?
O5 N2 C7 C8 171.2(3) . . . . ?
C6 N2 C7 C8 -2.0(5) . . . . ?
O6 C7 C8 C9 1.4(6) . . . . ?
N2 C7 C8 C9 -178.5(3) . . . . ?
O6 C7 C8 C14 178.6(3) . . . . ?
N2 C7 C8 C14 -1.3(5) . . . . ?
C14 C8 C9 C10 -0.9(5) . . . . ?
C7 C8 C9 C10 176.3(3) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C9 C10 C11 C13 -0.1(5) . . . . ?
C9 C10 C11 C12 -179.5(3) . . . . ?
O2 N1 C12 O1 4.0(6) . . . . ?
C1 N1 C12 O1 174.3(4) . . . . ?
O2 N1 C12 C11 -176.3(3) . . . . ?
C1 N1 C12 C11 -6.1(6) . . . . ?
C10 C11 C12 O1 1.3(6) . . . . ?
C13 C11 C12 O1 -178.0(4) . . . . ?
C10 C11 C12 N1 -178.3(3) . . . . ?
C13 C11 C12 N1 2.3(5) . . . . ?
C3 C2 C13 C14 0.8(5) . . . . ?
C1 C2 C13 C14 -178.8(3) . . . . ?
C3 C2 C13 C11 -179.5(3) . . . . ?
C1 C2 C13 C11 0.9(5) . . . . ?
C10 C11 C13 C14 0.3(5) . . . . ?
C12 C11 C13 C14 179.6(3) . . . . ?
C10 C11 C13 C2 -179.5(3) . . . . ?
C12 C11 C13 C2 -0.1(5) . . . . ?
C2 C13 C14 C5 0.1(5) . . . . ?
C11 C13 C14 C5 -179.7(3) . . . . ?
C2 C13 C14 C8 179.0(3) . . . . ?
C11 C13 C14 C8 -0.7(5) . . . . ?
C4 C5 C14 C13 -0.8(5) . . . . ?
C6 C5 C14 C13 177.7(3) . . . . ?
C4 C5 C14 C8 -179.8(3) . . . . ?
C6 C5 C14 C8 -1.2(5) . . . . ?
C9 C8 C14 C13 1.0(5) . . . . ?
C7 C8 C14 C13 -176.1(3) . . . . ?
C9 C8 C14 C5 180.0(3) . . . . ?
C7 C8 C14 C5 2.8(5) . . . . ?
C17 N3 C15 O7 -177.2(5) . . . . ?
C18 N3 C15 O7 5.8(9) . . . . ?
C17 N3 C15 C16 6.8(9) . . . . ?
C18 N3 C15 C16 -170.2(6) . . . . ?

_refine_diff_density_max         0.681
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.059



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMA, Acetonitril'
####################################################################### 
# 
# 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_ca-ondi
_database_code_depnum_ccdc_archive 'CCDC 2090236'
loop_
_audit_author_name
_audit_author_address
'Harald Krautscheid'
;Universitaet Leipzig
Germany
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H8 Ca N2 O8'
_chemical_formula_sum            'C14 H8 Ca N2 O8'
_chemical_formula_weight         372.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1377(13)
_cell_length_b                   6.4120(5)
_cell_length_c                   16.7906(16)
_cell_angle_alpha                90
_cell_angle_beta                 105.110(8)
_cell_angle_gamma                90
_cell_volume                     1261.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    8838
_cell_measurement_theta_min      4.00
_cell_measurement_theta_max      70.04

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.022
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 3 0.0150
-4 -3 5 0.0620
-14 -1 -8 0.0260
5 -9 -4 0.0640
10 1 6 0.0100
4 0 -11 0.0110
8 9 -4 0.0180
-4 9 5 0.0140

_exptl_absorpt_coefficient_mu    4.864
_shelx_estimated_absorpt_T_min   0.575
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_T_max  0.8786
_exptl_absorpt_correction_T_min  0.3324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12330
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.038
_diffrn_reflns_theta_max         70.577
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2394
_reflns_number_gt                1990
_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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-AREA'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0525P)²+0.6010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2394
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0935
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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
O1 O 0.57505(13) 0.6773(3) 0.35140(9) 0.0242(4) Uani 1 1 d . . . . .
O2 O 0.63403(12) 0.7475(3) 0.21538(9) 0.0226(4) Uani 1 1 d . . . . .
O3 O 0.48054(14) 0.6927(3) 0.07324(10) 0.0294(4) Uani 1 1 d . . . . .
O4 O -0.10572(13) 0.7164(3) 0.06309(9) 0.0258(4) Uani 1 1 d . . . . .
O5 O -0.16812(12) 0.7326(3) 0.20275(9) 0.0213(3) Uani 1 1 d . . . . .
O6 O -0.01519(13) 0.6729(3) 0.34197(9) 0.0236(4) Uani 1 1 d . . . . .
N1 N 0.52242(15) 0.7210(3) 0.21290(11) 0.0197(4) Uani 1 1 d . . . . .
N2 N -0.05586(15) 0.7139(3) 0.20348(11) 0.0197(4) Uani 1 1 d . . . . .
C1 C 0.44658(19) 0.6990(3) 0.13548(13) 0.0208(5) Uani 1 1 d . . . . .
C2 C 0.32383(18) 0.6893(3) 0.13396(13) 0.0189(4) Uani 1 1 d . . . . .
C3 C 0.24249(19) 0.6862(3) 0.05931(13) 0.0204(4) Uani 1 1 d . . . . .
H3 H 0.2651 0.6818 0.0092 0.024 Uiso 1 1 calc R U . . .
C4 C 0.12605(18) 0.6897(3) 0.05747(13) 0.0202(5) Uani 1 1 d . . . . .
H4 H 0.0701 0.6895 0.0060 0.024 Uiso 1 1 calc R U . . .
C5 C 0.09241(18) 0.6934(3) 0.12973(13) 0.0187(4) Uani 1 1 d . . . . .
C6 C -0.03045(19) 0.7079(3) 0.12699(13) 0.0198(4) Uani 1 1 d . . . . .
C7 C 0.02003(19) 0.6902(3) 0.28017(13) 0.0191(4) Uani 1 1 d . . . . .
C8 C 0.14275(19) 0.6873(3) 0.28221(13) 0.0186(4) Uani 1 1 d . . . . .
C9 C 0.22445(19) 0.6834(3) 0.35700(13) 0.0195(4) Uani 1 1 d . . . . .
H9 H 0.2019 0.6803 0.4071 0.023 Uiso 1 1 calc R U . . .
C10 C 0.34095(18) 0.6841(3) 0.35886(13) 0.0196(5) Uani 1 1 d . . . . .
H10 H 0.3970 0.6819 0.4103 0.024 Uiso 1 1 calc R U . . .
C11 C 0.37425(18) 0.6880(3) 0.28630(13) 0.0183(4) Uani 1 1 d . . . . .
C12 C 0.49728(19) 0.6930(3) 0.28824(13) 0.0197(5) Uani 1 1 d . . . . .
C13 C 0.29201(18) 0.6894(3) 0.20915(13) 0.0182(4) Uani 1 1 d . . . . .
C14 C 0.17522(18) 0.6901(3) 0.20731(13) 0.0171(4) Uani 1 1 d . . . . .
Ca1 Ca 0.77509(4) 0.57031(7) 0.31786(3) 0.01960(14) Uani 1 1 d . . . . .
O1W O 0.80092(13) 0.9061(3) 0.38484(9) 0.0237(3) Uani 1 1 d . . . . .
H1WA H 0.7585 0.9979 0.3528 0.036 Uiso 1 1 d R U . . .
H1WB H 0.8705 0.9489 0.3899 0.036 Uiso 1 1 d R U . . .
O2W O 0.8330(2) 0.4298(4) 0.45386(12) 0.0640(8) Uani 1 1 d . . . . .
H2WA H 0.8838 0.5152 0.4875 0.096 Uiso 1 1 d R U . . .
H2WB H 0.8733 0.3105 0.4552 0.096 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C12 1.226(3) . ?
O1 Ca1 2.7195(17) . ?
O2 N1 1.355(2) . ?
O2 Ca1 2.3764(16) . ?
O2 Ca1 2.4765(16) 2_655 ?
O3 C1 1.220(3) . ?
O4 C6 1.216(3) . ?
O5 N2 1.365(2) . ?
O5 Ca1 2.4472(15) 1_455 ?
O5 Ca1 2.5019(16) 2 ?
O6 C7 1.226(3) . ?
O6 Ca1 2.5572(16) 1_455 ?
N1 C12 1.388(3) . ?
N1 C1 1.391(3) . ?
N2 C7 1.383(3) . ?
N2 C6 1.397(3) . ?
C1 C2 1.485(3) . ?
C2 C3 1.379(3) . ?
C2 C13 1.413(3) . ?
C3 C4 1.406(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C14 1.423(3) . ?
C5 C6 1.483(3) . ?
C7 C8 1.481(3) . ?
C8 C9 1.383(3) . ?
C8 C14 1.413(3) . ?
C9 C10 1.406(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(3) . ?
C10 H10 0.9500 . ?
C11 C13 1.414(3) . ?
C11 C12 1.486(3) . ?
C13 C14 1.410(3) . ?
Ca1 O2W 2.3840(19) . ?
Ca1 O1W 2.4114(17) . ?
Ca1 O5 2.4472(15) 1_655 ?
Ca1 O2 2.4765(16) 2_645 ?
Ca1 O5 2.5019(16) 2_545 ?
Ca1 O6 2.5572(16) 1_655 ?
Ca1 Ca1 3.8883(5) 2_655 ?
Ca1 Ca1 3.8883(5) 2_645 ?
O1W H1WA 0.8702 . ?
O1W H1WB 0.8702 . ?
O2W H2WA 0.9036 . ?
O2W H2WB 0.9049 . ?

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
C12 O1 Ca1 111.67(14) . . ?
N1 O2 Ca1 119.22(12) . . ?
N1 O2 Ca1 126.74(12) . 2_655 ?
Ca1 O2 Ca1 106.48(6) . 2_655 ?
N2 O5 Ca1 116.21(11) . 1_455 ?
N2 O5 Ca1 123.94(12) . 2 ?
Ca1 O5 Ca1 103.56(5) 1_455 2 ?
C7 O6 Ca1 116.21(14) . 1_455 ?
O2 N1 C12 116.34(17) . . ?
O2 N1 C1 117.02(17) . . ?
C12 N1 C1 126.13(19) . . ?
O5 N2 C7 116.06(17) . . ?
O5 N2 C6 116.96(17) . . ?
C7 N2 C6 126.86(19) . . ?
O3 C1 N1 121.0(2) . . ?
O3 C1 C2 123.1(2) . . ?
N1 C1 C2 115.92(19) . . ?
C3 C2 C13 121.0(2) . . ?
C3 C2 C1 119.58(19) . . ?
C13 C2 C1 119.43(19) . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.54(19) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C14 120.3(2) . . ?
C4 C5 C6 120.02(19) . . ?
C14 C5 C6 119.60(19) . . ?
O4 C6 N2 121.0(2) . . ?
O4 C6 C5 123.3(2) . . ?
N2 C6 C5 115.74(18) . . ?
O6 C7 N2 120.2(2) . . ?
O6 C7 C8 123.4(2) . . ?
N2 C7 C8 116.41(19) . . ?
C9 C8 C14 120.6(2) . . ?
C9 C8 C7 120.0(2) . . ?
C14 C8 C7 119.44(19) . . ?
C8 C9 C10 119.9(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C13 120.6(2) . . ?
C10 C11 C12 120.33(19) . . ?
C13 C11 C12 119.04(19) . . ?
O1 C12 N1 119.7(2) . . ?
O1 C12 C11 124.1(2) . . ?
N1 C12 C11 116.19(18) . . ?
C14 C13 C2 119.2(2) . . ?
C14 C13 C11 119.1(2) . . ?
C2 C13 C11 121.8(2) . . ?
C13 C14 C8 119.51(19) . . ?
C13 C14 C5 119.1(2) . . ?
C8 C14 C5 121.4(2) . . ?
O2 Ca1 O2W 148.33(7) . . ?
O2 Ca1 O1W 83.82(6) . . ?
O2W Ca1 O1W 85.45(7) . . ?
O2 Ca1 O5 61.50(5) . 1_655 ?
O2W Ca1 O5 147.55(8) . 1_655 ?
O1W Ca1 O5 87.67(5) . 1_655 ?
O2 Ca1 O2 121.04(4) . 2_645 ?
O2W Ca1 O2 82.11(6) . 2_645 ?
O1W Ca1 O2 147.13(5) . 2_645 ?
O5 Ca1 O2 86.77(5) 1_655 2_645 ?
O2 Ca1 O5 93.65(5) . 2_545 ?
O2W Ca1 O5 79.53(8) . 2_545 ?
O1W Ca1 O5 146.82(5) . 2_545 ?
O5 Ca1 O5 120.11(4) 1_655 2_545 ?
O2 Ca1 O5 59.41(5) 2_645 2_545 ?
O2 Ca1 O6 119.42(5) . 1_655 ?
O2W Ca1 O6 85.00(8) . 1_655 ?
O1W Ca1 O6 72.15(5) . 1_655 ?
O5 Ca1 O6 62.74(5) 1_655 1_655 ?
O2 Ca1 O6 76.53(5) 2_645 1_655 ?
O5 Ca1 O6 134.73(5) 2_545 1_655 ?
O2 Ca1 O1 61.03(5) . . ?
O2W Ca1 O1 87.31(7) . . ?
O1W Ca1 O1 72.11(5) . . ?
O5 Ca1 O1 120.45(5) 1_655 . ?
O2 Ca1 O1 137.02(5) 2_645 . ?
O5 Ca1 O1 77.75(5) 2_545 . ?
O6 Ca1 O1 143.90(5) 1_655 . ?
O2 Ca1 Ca1 37.64(4) . 2_655 ?
O2W Ca1 Ca1 146.61(7) . 2_655 ?
O1W Ca1 Ca1 61.22(4) . 2_655 ?
O5 Ca1 Ca1 38.72(4) 1_655 2_655 ?
O2 Ca1 Ca1 124.60(4) 2_645 2_655 ?
O5 Ca1 Ca1 129.50(4) 2_545 2_655 ?
O6 Ca1 Ca1 83.00(4) 1_655 2_655 ?
O1 Ca1 Ca1 84.35(4) . 2_655 ?
O2 Ca1 Ca1 89.81(4) . 2_645 ?
O2W Ca1 Ca1 102.23(6) . 2_645 ?
O1W Ca1 Ca1 172.30(4) . 2_645 ?
O5 Ca1 Ca1 85.48(4) 1_655 2_645 ?
O2 Ca1 Ca1 35.88(3) 2_645 2_645 ?
O5 Ca1 Ca1 37.72(3) 2_545 2_645 ?
O6 Ca1 Ca1 107.59(4) 1_655 2_645 ?
O1 Ca1 Ca1 108.51(4) . 2_645 ?
Ca1 Ca1 Ca1 111.08(2) 2_655 2_645 ?
Ca1 O1W H1WA 109.4 . . ?
Ca1 O1W H1WB 109.4 . . ?
H1WA O1W H1WB 104.5 . . ?
Ca1 O2W H2WA 110.6 . . ?
Ca1 O2W H2WB 111.5 . . ?
H2WA O2W H2WB 102.7 . . ?

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
Ca1 O2 N1 C12 33.8(2) . . . . ?
Ca1 O2 N1 C12 -111.64(18) 2_655 . . . ?
Ca1 O2 N1 C1 -138.58(16) . . . . ?
Ca1 O2 N1 C1 76.0(2) 2_655 . . . ?
Ca1 O5 N2 C7 -26.7(2) 1_455 . . . ?
Ca1 O5 N2 C7 103.56(18) 2 . . . ?
Ca1 O5 N2 C6 149.49(15) 1_455 . . . ?
Ca1 O5 N2 C6 -80.2(2) 2 . . . ?
O2 N1 C1 O3 3.8(3) . . . . ?
C12 N1 C1 O3 -167.7(2) . . . . ?
O2 N1 C1 C2 -174.73(18) . . . . ?
C12 N1 C1 C2 13.8(3) . . . . ?
O3 C1 C2 C3 -4.3(3) . . . . ?
N1 C1 C2 C3 174.25(19) . . . . ?
O3 C1 C2 C13 177.6(2) . . . . ?
N1 C1 C2 C13 -3.9(3) . . . . ?
C13 C2 C3 C4 2.0(3) . . . . ?
C1 C2 C3 C4 -176.2(2) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C3 C4 C5 C14 -1.1(3) . . . . ?
C3 C4 C5 C6 176.9(2) . . . . ?
O5 N2 C6 O4 -0.9(3) . . . . ?
C7 N2 C6 O4 174.8(2) . . . . ?
O5 N2 C6 C5 178.36(18) . . . . ?
C7 N2 C6 C5 -5.9(3) . . . . ?
C4 C5 C6 O4 0.2(3) . . . . ?
C14 C5 C6 O4 178.2(2) . . . . ?
C4 C5 C6 N2 -179.0(2) . . . . ?
C14 C5 C6 N2 -1.0(3) . . . . ?
Ca1 O6 C7 N2 18.4(3) 1_455 . . . ?
Ca1 O6 C7 C8 -161.64(16) 1_455 . . . ?
O5 N2 C7 O6 4.9(3) . . . . ?
C6 N2 C7 O6 -170.9(2) . . . . ?
O5 N2 C7 C8 -175.10(18) . . . . ?
C6 N2 C7 C8 9.1(3) . . . . ?
O6 C7 C8 C9 -5.9(3) . . . . ?
N2 C7 C8 C9 174.1(2) . . . . ?
O6 C7 C8 C14 174.6(2) . . . . ?
N2 C7 C8 C14 -5.5(3) . . . . ?
C14 C8 C9 C10 0.6(3) . . . . ?
C7 C8 C9 C10 -179.0(2) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C9 C10 C11 C13 -0.6(3) . . . . ?
C9 C10 C11 C12 178.8(2) . . . . ?
Ca1 O1 C12 N1 -19.7(2) . . . . ?
Ca1 O1 C12 C11 161.43(17) . . . . ?
O2 N1 C12 O1 -5.6(3) . . . . ?
C1 N1 C12 O1 166.0(2) . . . . ?
O2 N1 C12 C11 173.34(18) . . . . ?
C1 N1 C12 C11 -15.1(3) . . . . ?
C10 C11 C12 O1 6.1(3) . . . . ?
C13 C11 C12 O1 -174.5(2) . . . . ?
C10 C11 C12 N1 -172.8(2) . . . . ?
C13 C11 C12 N1 6.6(3) . . . . ?
C3 C2 C13 C14 -1.1(3) . . . . ?
C1 C2 C13 C14 177.0(2) . . . . ?
C3 C2 C13 C11 178.6(2) . . . . ?
C1 C2 C13 C11 -3.2(3) . . . . ?
C10 C11 C13 C14 1.0(3) . . . . ?
C12 C11 C13 C14 -178.36(19) . . . . ?
C10 C11 C13 C2 -178.8(2) . . . . ?
C12 C11 C13 C2 1.9(3) . . . . ?
C2 C13 C14 C8 179.13(19) . . . . ?
C11 C13 C14 C8 -0.7(3) . . . . ?
C2 C13 C14 C5 -0.8(3) . . . . ?
C11 C13 C14 C5 179.43(19) . . . . ?
C9 C8 C14 C13 -0.1(3) . . . . ?
C7 C8 C14 C13 179.41(19) . . . . ?
C9 C8 C14 C5 179.8(2) . . . . ?
C7 C8 C14 C5 -0.7(3) . . . . ?
C4 C5 C14 C13 1.9(3) . . . . ?
C6 C5 C14 C13 -176.1(2) . . . . ?
C4 C5 C14 C8 -178.0(2) . . . . ?
C6 C5 C14 C8 4.0(3) . . . . ?

_refine_diff_density_max         0.491
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.067



_exptl_crystal_recrystallization_method 'solvothermal synthesis'
