# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2394240'
loop_
_audit_author_name
_audit_author_address
'Shimin Zhang'
;Yuncheng University
China
;
_audit_update_record             
;
2024-10-28 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;
_audit_creation_date             2023-12-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H10 Mg0.5 N O6'
_chemical_formula_sum            'C10 H10 Mg0.50 N O6'
_chemical_formula_weight         252.34
_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                   5.0535(12)
_cell_length_b                   6.3853(16)
_cell_length_c                   16.505(4)
_cell_angle_alpha                81.549(6)
_cell_angle_beta                 82.117(6)
_cell_angle_gamma                78.223(7)
_cell_volume                     512.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1959
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.349
_cell_measurement_theta_min      2.510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.163
_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            ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             262
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7271
_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         27.496
_diffrn_reflns_theta_min         3.284
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1497
_reflns_number_total             2358
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.028
_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)+(0.0473P)²+0.2089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1206
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O3(H3a,H3b), O4(H4a,H4b)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C3(H3c,H3d)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10)
;
_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 0.500000 0.0212(3) Uani 1 2 d S . P . .
O1 O 0.6411(3) 0.5773(3) 0.38990(10) 0.0316(4) Uani 1 1 d . . . . .
O2 O 0.3201(3) 0.8577(3) 0.42015(10) 0.0304(4) Uani 1 1 d . . . . .
O3 O 0.2487(4) 0.8671(3) 0.59698(10) 0.0370(5) Uani 1 1 d . . . . .
H3A H 0.261223 0.733650 0.593503 0.056 Uiso 1 1 d R U . . .
H3B H 0.083120 0.921964 0.591007 0.056 Uiso 1 1 d R U . . .
O4 O 0.8012(3) 0.7293(3) 0.51251(10) 0.0310(4) Uani 1 1 d . . . . .
H4A H 0.792554 0.646973 0.477292 0.046 Uiso 1 1 d R U . . .
H4B H 0.955784 0.765498 0.499510 0.046 Uiso 1 1 d R U . . .
O5 O 0.1141(4) 0.2279(3) 0.24215(11) 0.0454(5) Uani 1 1 d . . . . .
O6 O 0.4850(4) 0.7972(3) 0.11586(11) 0.0495(6) Uani 1 1 d . . . . .
N1 N 0.2972(4) 0.5151(3) 0.17943(11) 0.0286(5) Uani 1 1 d . . . . .
C1 C 0.4239(5) 0.7050(4) 0.37771(13) 0.0230(5) Uani 1 1 d . . . . .
C2 C 0.2719(5) 0.6813(4) 0.30763(15) 0.0296(6) Uani 1 1 d . . . . .
H2A H 0.101032 0.637893 0.330219 0.036 Uiso 1 1 calc R U . . .
H2B H 0.230525 0.819978 0.274433 0.036 Uiso 1 1 calc R U . . .
C3 C 0.4324(5) 0.5177(4) 0.25329(14) 0.0332(6) Uani 1 1 d . . . . .
H3C H 0.612054 0.551136 0.236059 0.040 Uiso 1 1 calc R U . . .
H3D H 0.454351 0.375650 0.284730 0.040 Uiso 1 1 calc R U . . .
C4 C 0.3444(5) 0.6663(4) 0.11235(15) 0.0298(6) Uani 1 1 d . . . . .
C5 C 0.1449(5) 0.3552(4) 0.18105(14) 0.0286(6) Uani 1 1 d . . . . .
C6 C -0.1320(5) 0.1971(4) 0.10243(14) 0.0302(6) Uani 1 1 d . . . . .
H6 H -0.157447 0.096590 0.148241 0.036 Uiso 1 1 calc R U . . .
C7 C 0.0209(5) 0.3491(4) 0.10522(14) 0.0247(5) Uani 1 1 d . . . . .
C8 C 0.0596(5) 0.5036(4) 0.03597(13) 0.0227(5) Uani 1 1 d . . . . .
C9 C 0.2149(5) 0.6617(4) 0.03707(14) 0.0253(5) Uani 1 1 d . . . . .
C10 C 0.2507(5) 0.8082(4) -0.03089(15) 0.0308(6) Uani 1 1 d . . . . .
H10 H 0.354590 0.912080 -0.029690 0.037 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
Mg1 O2 2.0993(16) . ?
Mg1 O2 2.0993(16) 2_676 ?
Mg1 O3 2.0925(17) . ?
Mg1 O3 2.0925(17) 2_676 ?
Mg1 O4 2.0626(16) 2_676 ?
Mg1 O4 2.0627(16) . ?
O1 C1 1.248(3) . ?
O2 C1 1.268(3) . ?
O3 H3A 0.8514 . ?
O3 H3B 0.8515 . ?
O4 H4A 0.8500 . ?
O4 H4B 0.8499 . ?
O5 C5 1.212(3) . ?
O6 C4 1.214(3) . ?
N1 C3 1.481(3) . ?
N1 C4 1.387(3) . ?
N1 C5 1.394(3) . ?
C1 C2 1.515(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.511(3) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 C9 1.488(3) . ?
C5 C7 1.483(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.367(3) . ?
C6 C10 1.403(3) 2_565 ?
C7 C8 1.415(3) . ?
C8 C8 1.414(4) 2_565 ?
C8 C9 1.403(3) . ?
C9 C10 1.368(3) . ?
C10 H10 0.9300 . ?

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 Mg1 O2 180.0 2_676 . ?
O3 Mg1 O2 87.52(7) 2_676 2_676 ?
O3 Mg1 O2 92.48(7) . 2_676 ?
O3 Mg1 O2 92.48(7) 2_676 . ?
O3 Mg1 O2 87.52(7) . . ?
O3 Mg1 O3 180.0 2_676 . ?
O4 Mg1 O2 89.45(7) . 2_676 ?
O4 Mg1 O2 90.55(6) . . ?
O4 Mg1 O2 90.55(6) 2_676 2_676 ?
O4 Mg1 O2 89.45(7) 2_676 . ?
O4 Mg1 O3 91.15(7) . . ?
O4 Mg1 O3 91.15(7) 2_676 2_676 ?
O4 Mg1 O3 88.85(7) . 2_676 ?
O4 Mg1 O3 88.85(7) 2_676 . ?
O4 Mg1 O4 180.0 2_676 . ?
C1 O2 Mg1 129.41(15) . . ?
Mg1 O3 H3A 109.4 . . ?
Mg1 O3 H3B 109.3 . . ?
H3A O3 H3B 104.4 . . ?
Mg1 O4 H4A 109.4 . . ?
Mg1 O4 H4B 109.3 . . ?
H4A O4 H4B 104.5 . . ?
C4 N1 C3 116.9(2) . . ?
C4 N1 C5 125.17(19) . . ?
C5 N1 C3 117.9(2) . . ?
O1 C1 O2 124.2(2) . . ?
O1 C1 C2 119.1(2) . . ?
O2 C1 C2 116.7(2) . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 C1 112.5(2) . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
N1 C3 C2 112.0(2) . . ?
N1 C3 H3C 109.2 . . ?
N1 C3 H3D 109.2 . . ?
C2 C3 H3C 109.2 . . ?
C2 C3 H3D 109.2 . . ?
H3C C3 H3D 107.9 . . ?
O6 C4 N1 120.7(2) . . ?
O6 C4 C9 122.0(2) . . ?
N1 C4 C9 117.3(2) . . ?
O5 C5 N1 121.2(2) . . ?
O5 C5 C7 121.7(2) . . ?
N1 C5 C7 117.1(2) . . ?
C7 C6 H6 119.8 . . ?
C7 C6 C10 120.5(2) . 2_565 ?
C10 C6 H6 119.8 2_565 . ?
C6 C7 C5 120.3(2) . . ?
C6 C7 C8 120.2(2) . . ?
C8 C7 C5 119.5(2) . . ?
C8 C8 C7 119.0(3) 2_565 . ?
C9 C8 C7 121.5(2) . . ?
C9 C8 C8 119.5(3) . 2_565 ?
C8 C9 C4 119.4(2) . . ?
C10 C9 C4 120.2(2) . . ?
C10 C9 C8 120.3(2) . . ?
C6 C10 H10 119.7 2_565 . ?
C9 C10 C6 120.5(2) . 2_565 ?
C9 C10 H10 119.7 . . ?

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
O3 H3A O1 0.85 1.93 2.760(3) 163.3 2_666 yes
O3 H3B O2 0.85 2.24 3.073(3) 165.6 2_576 yes
O4 H4A O1 0.85 1.87 2.653(2) 152.6 . yes
O4 H4B O2 0.85 2.24 3.047(2) 159.2 1_655 yes

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
Mg1 O2 C1 O1 17.0(3) . . . . ?
Mg1 O2 C1 C2 -162.32(16) . . . . ?
O1 C1 C2 C3 -8.1(3) . . . . ?
O2 C1 C2 C3 171.3(2) . . . . ?
O5 C5 C7 C6 -0.3(4) . . . . ?
O5 C5 C7 C8 179.0(2) . . . . ?
O6 C4 C9 C8 178.6(2) . . . . ?
O6 C4 C9 C10 -0.4(4) . . . . ?
N1 C4 C9 C8 -1.8(3) . . . . ?
N1 C4 C9 C10 179.2(2) . . . . ?
N1 C5 C7 C6 -179.8(2) . . . . ?
N1 C5 C7 C8 -0.5(3) . . . . ?
C1 C2 C3 N1 -173.0(2) . . . . ?
C3 N1 C4 O6 -1.8(4) . . . . ?
C3 N1 C4 C9 178.6(2) . . . . ?
C3 N1 C5 O5 3.1(4) . . . . ?
C3 N1 C5 C7 -177.4(2) . . . . ?
C4 N1 C3 C2 84.1(3) . . . . ?
C4 N1 C5 O5 179.6(2) . . . . ?
C4 N1 C5 C7 -0.9(4) . . . . ?
C4 C9 C10 C6 179.2(2) . . . 2_565 ?
C5 N1 C3 C2 -99.1(3) . . . . ?
C5 N1 C4 O6 -178.4(2) . . . . ?
C5 N1 C4 C9 2.0(4) . . . . ?
C5 C7 C8 C8 -180.0(2) . . . 2_565 ?
C5 C7 C8 C9 0.6(4) . . . . ?
C6 C7 C8 C8 -0.7(4) . . . 2_565 ?
C6 C7 C8 C9 179.9(2) . . . . ?
C7 C8 C9 C4 0.6(4) . . . . ?
C7 C8 C9 C10 179.5(2) . . . . ?
C8 C8 C9 C4 -178.9(3) 2_565 . . . ?
C8 C8 C9 C10 0.1(4) 2_565 . . . ?
C8 C9 C10 C6 0.2(4) . . . 2_565 ?
C10 C6 C7 C5 179.7(2) 2_565 . . . ?
C10 C6 C7 C8 0.3(4) 2_565 . . . ?

_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2394243'
loop_
_audit_author_name
_audit_author_address
'Shimin Zhang'
;Yuncheng University
China
;
_audit_update_record             
;
2024-10-28 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;
_audit_creation_date             2023-12-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H21 N3 O10 Sr'
_chemical_formula_sum            'C23 H21 N3 O10 Sr'
_chemical_formula_weight         587.05
_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      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                   8.019(3)
_cell_length_b                   9.258(3)
_cell_length_c                   16.090(6)
_cell_angle_alpha                84.054(10)
_cell_angle_beta                 85.034(10)
_cell_angle_gamma                84.591(9)
_cell_volume                     1179.3(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8275
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.239
_cell_measurement_theta_min      2.220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.351
_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            ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             596
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17541
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.347
_diffrn_reflns_theta_min         2.220
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4921
_reflns_number_total             5865
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5865
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.031
_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)+(0.0356P)²+0.3029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0797
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Sr1-H1A \\sim Sr1-H1B
 with sigma of 0.02
3.a Free rotating group:
 O1(H1A,H1B)
3.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C21(H21A,H21B), C22(H22A,H22B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C13(H13), C14(H14), C18(H18)
3.d Idealised Me refined as rotating group:
 C1(H1C,H1D,H1E), C2(H2A,H2B,H2C)
;
_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
Sr1 Sr 0.25883(2) 0.95718(2) -0.01418(2) 0.02605(7) Uani 1 1 d D . . . .
O1 O 0.4398(2) 0.8747(2) -0.14589(12) 0.0523(5) Uani 1 1 d G . . . .
H1A H 0.542571 0.890212 -0.156660 0.078 Uiso 1 1 d DG U . . .
H1B H 0.427253 0.802563 -0.172673 0.078 Uiso 1 1 d DG U . . .
O2 O 0.1829(3) 0.7090(2) 0.03956(16) 0.0755(7) Uani 1 1 d . . . . .
O3 O 0.52112(19) 0.85197(17) 0.05067(9) 0.0329(3) Uani 1 1 d . . . . .
O4 O 0.74736(19) 0.80337(18) 0.12035(10) 0.0380(4) Uani 1 1 d . . . . .
O5 O 0.4213(2) 0.75937(18) 0.38513(11) 0.0461(4) Uani 1 1 d . . . . .
O6 O 0.5834(3) 0.3560(2) 0.25290(11) 0.0546(5) Uani 1 1 d . . . . .
O7 O -0.0550(2) 0.3432(2) 0.69290(10) 0.0462(4) Uani 1 1 d . . . . .
O8 O 0.1398(3) -0.06706(18) 0.57287(11) 0.0544(5) Uani 1 1 d . . . . .
O9 O -0.2340(2) -0.0277(2) 0.84797(10) 0.0422(4) Uani 1 1 d . . . . .
O10 O -0.00772(19) -0.06161(18) 0.91746(9) 0.0345(4) Uani 1 1 d . . . . .
N1 N 0.1315(3) 0.4895(2) 0.10105(15) 0.0522(6) Uani 1 1 d . . . . .
N2 N 0.5022(2) 0.55683(19) 0.31900(10) 0.0306(4) Uani 1 1 d . . . . .
N3 N 0.0374(2) 0.1384(2) 0.63062(11) 0.0327(4) Uani 1 1 d . . . . .
C1 C 0.0357(6) 0.4028(4) 0.1660(3) 0.1138(18) Uani 1 1 d . . . . .
H1C H -0.022327 0.465616 0.204977 0.171 Uiso 1 1 calc R U . . .
H1D H 0.110833 0.332040 0.195037 0.171 Uiso 1 1 calc R U . . .
H1E H -0.044389 0.353872 0.140741 0.171 Uiso 1 1 calc R U . . .
C2 C 0.2471(5) 0.4111(4) 0.0454(3) 0.0944(13) Uani 1 1 d . . . . .
H2A H 0.187514 0.348179 0.017051 0.142 Uiso 1 1 calc R U . . .
H2B H 0.330395 0.353716 0.076976 0.142 Uiso 1 1 calc R U . . .
H2C H 0.300994 0.478849 0.004976 0.142 Uiso 1 1 calc R U . . .
C3 C 0.1083(4) 0.6321(3) 0.0928(2) 0.0524(7) Uani 1 1 d . . . . .
H3 H 0.029800 0.676854 0.130157 0.063 Uiso 1 1 calc R U . . .
C4 C 0.5968(3) 0.7897(2) 0.11245(13) 0.0278(4) Uani 1 1 d . . . . .
C5 C 0.4991(3) 0.6967(3) 0.17802(14) 0.0356(5) Uani 1 1 d . . . . .
H5A H 0.467982 0.612773 0.153422 0.043 Uiso 1 1 calc R U . . .
H5B H 0.396577 0.752398 0.196622 0.043 Uiso 1 1 calc R U . . .
C6 C 0.5991(3) 0.6449(3) 0.25311(13) 0.0332(5) Uani 1 1 d . . . . .
H6A H 0.700080 0.587063 0.234646 0.040 Uiso 1 1 calc R U . . .
H6B H 0.633023 0.728932 0.276620 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4158(3) 0.6293(2) 0.38367(13) 0.0307(5) Uani 1 1 d . . . . .
C8 C 0.5060(3) 0.4085(2) 0.31218(13) 0.0337(5) Uani 1 1 d . . . . .
C9 C 0.4181(3) 0.1715(2) 0.37887(14) 0.0368(5) Uani 1 1 d . . . . .
H9 H 0.480724 0.125966 0.336053 0.044 Uiso 1 1 calc R U . . .
C10 C 0.4133(3) 0.3201(2) 0.37951(13) 0.0294(5) Uani 1 1 d . . . . .
C11 C 0.3204(3) 0.3895(2) 0.44521(12) 0.0256(4) Uani 1 1 d . . . . .
C12 C 0.3196(3) 0.5402(2) 0.44941(12) 0.0269(4) Uani 1 1 d . . . . .
C13 C 0.2315(3) 0.6051(2) 0.51515(13) 0.0318(5) Uani 1 1 d . . . . .
H13 H 0.233862 0.704591 0.518433 0.038 Uiso 1 1 calc R U . . .
C14 C 0.1385(3) 0.5217(2) 0.57707(13) 0.0326(5) Uani 1 1 d . . . . .
H14 H 0.078109 0.566475 0.620817 0.039 Uiso 1 1 calc R U . . .
C15 C 0.1360(3) 0.3741(2) 0.57348(12) 0.0276(4) Uani 1 1 d . . . . .
C16 C 0.2288(3) 0.3049(2) 0.50835(12) 0.0254(4) Uani 1 1 d . . . . .
C17 C 0.2336(3) 0.1533(2) 0.50531(13) 0.0296(5) Uani 1 1 d . . . . .
C18 C 0.3287(3) 0.0877(2) 0.44259(14) 0.0354(5) Uani 1 1 d . . . . .
H18 H 0.334331 -0.012959 0.442126 0.043 Uiso 1 1 calc R U . . .
C19 C 0.0322(3) 0.2878(3) 0.63717(13) 0.0318(5) Uani 1 1 d . . . . .
C20 C 0.1359(3) 0.0644(2) 0.57104(13) 0.0336(5) Uani 1 1 d . . . . .
C21 C -0.0645(3) 0.0523(3) 0.69509(13) 0.0358(5) Uani 1 1 d . . . . .
H21A H -0.096580 -0.032571 0.671714 0.043 Uiso 1 1 calc R U . . .
H21B H -0.166349 0.110804 0.711702 0.043 Uiso 1 1 calc R U . . .
C22 C 0.0322(3) 0.0035(3) 0.77138(13) 0.0337(5) Uani 1 1 d . . . . .
H22A H 0.107137 -0.081868 0.759999 0.040 Uiso 1 1 calc R U . . .
H22B H 0.100866 0.080187 0.780869 0.040 Uiso 1 1 calc R U . . .
C23 C -0.0786(3) -0.0325(2) 0.85012(12) 0.0267(4) 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
Sr1 O1 2.6029(19) . ?
Sr1 O2 2.481(2) . ?
Sr1 O3 2.4989(16) . ?
Sr1 O3 2.6027(16) 2_675 ?
Sr1 O4 2.6542(17) 2_675 ?
Sr1 O9 2.8042(19) 2_566 ?
Sr1 O10 2.5151(17) 1_564 ?
Sr1 O10 2.6103(17) 2_566 ?
O1 H1A 0.8499 . ?
O1 H1B 0.8492 . ?
O2 C3 1.211(3) . ?
O3 C4 1.268(2) . ?
O4 C4 1.244(3) . ?
O5 C7 1.212(3) . ?
O6 C8 1.212(3) . ?
O7 C19 1.215(3) . ?
O8 C20 1.212(3) . ?
O9 C23 1.246(3) . ?
O10 C23 1.260(2) . ?
N1 C1 1.459(4) . ?
N1 C2 1.432(4) . ?
N1 C3 1.311(3) . ?
N2 C6 1.480(3) . ?
N2 C7 1.394(3) . ?
N2 C8 1.386(3) . ?
N3 C19 1.395(3) . ?
N3 C20 1.384(3) . ?
N3 C21 1.478(3) . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3 0.9300 . ?
C4 C5 1.504(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.519(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C12 1.480(3) . ?
C8 C10 1.479(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(3) . ?
C9 C18 1.406(3) . ?
C10 C11 1.414(3) . ?
C11 C12 1.404(3) . ?
C11 C16 1.414(3) . ?
C12 C13 1.379(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.402(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(3) . ?
C15 C16 1.406(3) . ?
C15 C19 1.479(3) . ?
C16 C17 1.407(3) . ?
C17 C18 1.369(3) . ?
C17 C20 1.486(3) . ?
C18 H18 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.515(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.510(3) . ?

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 O4 76.57(7) . 2_675 ?
O1 Sr1 O9 150.21(6) . 2_566 ?
O1 Sr1 O10 161.74(6) . 2_566 ?
O2 Sr1 O1 95.11(8) . . ?
O2 Sr1 O3 151.28(6) . 2_675 ?
O2 Sr1 O3 78.58(6) . . ?
O2 Sr1 O4 154.92(7) . 2_675 ?
O2 Sr1 O9 88.31(7) . 2_566 ?
O2 Sr1 O10 77.36(6) . 1_564 ?
O2 Sr1 O10 88.10(7) . 2_566 ?
O3 Sr1 O1 79.58(6) . . ?
O3 Sr1 O1 74.32(6) 2_675 . ?
O3 Sr1 O3 73.30(6) . 2_675 ?
O3 Sr1 O4 49.49(5) 2_675 2_675 ?
O3 Sr1 O4 121.91(5) . 2_675 ?
O3 Sr1 O9 88.61(5) 2_675 2_566 ?
O3 Sr1 O9 72.10(5) . 2_566 ?
O3 Sr1 O10 153.27(6) . 1_564 ?
O3 Sr1 O10 110.39(6) 2_675 2_566 ?
O3 Sr1 O10 118.65(5) . 2_566 ?
O4 Sr1 O9 110.77(6) 2_675 2_566 ?
O10 Sr1 O1 91.12(6) 1_564 . ?
O10 Sr1 O3 128.42(5) 1_564 2_675 ?
O10 Sr1 O4 93.01(5) 2_566 2_675 ?
O10 Sr1 O4 79.18(5) 1_564 2_675 ?
O10 Sr1 O9 118.42(5) 1_564 2_566 ?
O10 Sr1 O9 47.64(5) 2_566 2_566 ?
O10 Sr1 O10 72.01(6) 1_564 2_566 ?
Sr1 O1 H1A 123.5 . . ?
Sr1 O1 H1B 127.3 . . ?
H1A O1 H1B 104.5 . . ?
C3 O2 Sr1 148.3(2) . . ?
Sr1 O3 Sr1 106.70(6) . 2_675 ?
C4 O3 Sr1 93.26(12) . 2_675 ?
C4 O3 Sr1 151.25(14) . . ?
C4 O4 Sr1 91.44(12) . 2_675 ?
C23 O9 Sr1 87.19(12) . 2_566 ?
Sr1 O10 Sr1 107.99(6) 1_546 2_566 ?
C23 O10 Sr1 95.87(13) . 2_566 ?
C23 O10 Sr1 143.86(13) . 1_546 ?
C2 N1 C1 116.9(3) . . ?
C3 N1 C1 121.2(3) . . ?
C3 N1 C2 121.9(3) . . ?
C7 N2 C6 117.43(18) . . ?
C8 N2 C6 117.48(19) . . ?
C8 N2 C7 125.08(18) . . ?
C19 N3 C21 116.96(19) . . ?
C20 N3 C19 125.10(18) . . ?
C20 N3 C21 117.87(19) . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O2 C3 N1 123.9(3) . . ?
O2 C3 H3 118.1 . . ?
N1 C3 H3 118.1 . . ?
O3 C4 Sr1 61.41(11) . 2_675 ?
O3 C4 C5 118.11(19) . . ?
O4 C4 Sr1 63.71(11) . 2_675 ?
O4 C4 O3 122.33(19) . . ?
O4 C4 C5 119.57(18) . . ?
C5 C4 Sr1 162.61(16) . 2_675 ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C4 C5 C6 112.14(18) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
N2 C6 C5 112.53(17) . . ?
N2 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
O5 C7 N2 120.6(2) . . ?
O5 C7 C12 122.4(2) . . ?
N2 C7 C12 117.06(19) . . ?
O6 C8 N2 120.1(2) . . ?
O6 C8 C10 122.6(2) . . ?
N2 C8 C10 117.3(2) . . ?
C10 C9 H9 119.8 . . ?
C10 C9 C18 120.4(2) . . ?
C18 C9 H9 119.8 . . ?
C9 C10 C8 120.5(2) . . ?
C9 C10 C11 119.99(19) . . ?
C11 C10 C8 119.53(19) . . ?
C12 C11 C10 121.14(19) . . ?
C12 C11 C16 119.6(2) . . ?
C16 C11 C10 119.29(19) . . ?
C11 C12 C7 119.8(2) . . ?
C13 C12 C7 120.0(2) . . ?
C13 C12 C11 120.19(19) . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.3(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 120.30(19) . . ?
C14 C15 C19 120.1(2) . . ?
C16 C15 C19 119.59(19) . . ?
C15 C16 C11 119.25(19) . . ?
C15 C16 C17 121.28(19) . . ?
C17 C16 C11 119.5(2) . . ?
C16 C17 C20 119.6(2) . . ?
C18 C17 C16 120.26(19) . . ?
C18 C17 C20 120.1(2) . . ?
C9 C18 H18 119.7 . . ?
C17 C18 C9 120.5(2) . . ?
C17 C18 H18 119.7 . . ?
O7 C19 N3 120.7(2) . . ?
O7 C19 C15 122.2(2) . . ?
N3 C19 C15 117.15(19) . . ?
O8 C20 N3 120.7(2) . . ?
O8 C20 C17 122.3(2) . . ?
N3 C20 C17 117.05(19) . . ?
N3 C21 H21A 109.4 . . ?
N3 C21 H21B 109.4 . . ?
N3 C21 C22 111.19(18) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 C21 113.68(18) . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
O9 C23 Sr1 68.41(12) . 2_566 ?
O9 C23 O10 122.21(19) . . ?
O9 C23 C22 120.58(18) . . ?
O10 C23 Sr1 59.55(11) . 2_566 ?
O10 C23 C22 117.15(19) . . ?
C22 C23 Sr1 152.18(15) . 2_566 ?

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
O1 H1A O9 0.85 2.02 2.837(3) 160.8 1_664 yes
O1 H1B O6 0.85 2.06 2.907(3) 171.3 2_665 yes

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 C3 N1 -167.3(2) . . . . ?
Sr1 O3 C4 Sr1 -134.6(3) . . . 2_675 ?
Sr1 O3 C4 O4 -154.2(2) . . . . ?
Sr1 O3 C4 O4 -19.6(2) 2_675 . . . ?
Sr1 O3 C4 C5 25.6(4) . . . . ?
Sr1 O3 C4 C5 160.23(18) 2_675 . . . ?
Sr1 O4 C4 O3 19.2(2) 2_675 . . . ?
Sr1 O4 C4 C5 -160.65(19) 2_675 . . . ?
Sr1 O9 C23 O10 26.7(2) 2_566 . . . ?
Sr1 O9 C23 C22 -150.57(19) 2_566 . . . ?
Sr1 O10 C23 Sr1 -131.8(2) 1_546 . . 2_566 ?
Sr1 O10 C23 O9 -160.82(17) 1_546 . . . ?
Sr1 O10 C23 O9 -29.0(2) 2_566 . . . ?
Sr1 O10 C23 C22 16.5(4) 1_546 . . . ?
Sr1 O10 C23 C22 148.37(17) 2_566 . . . ?
Sr1 C4 C5 C6 -89.2(5) 2_675 . . . ?
O3 C4 C5 C6 -172.9(2) . . . . ?
O4 C4 C5 C6 7.0(3) . . . . ?
O5 C7 C12 C11 -178.8(2) . . . . ?
O5 C7 C12 C13 0.2(3) . . . . ?
O6 C8 C10 C9 2.9(4) . . . . ?
O6 C8 C10 C11 -177.6(2) . . . . ?
N2 C7 C12 C11 0.9(3) . . . . ?
N2 C7 C12 C13 179.93(19) . . . . ?
N2 C8 C10 C9 -177.0(2) . . . . ?
N2 C8 C10 C11 2.6(3) . . . . ?
N3 C21 C22 C23 157.9(2) . . . . ?
C1 N1 C3 O2 -179.2(4) . . . . ?
C2 N1 C3 O2 -1.3(5) . . . . ?
C4 C5 C6 N2 178.38(19) . . . . ?
C6 N2 C7 O5 -0.2(3) . . . . ?
C6 N2 C7 C12 -179.88(17) . . . . ?
C6 N2 C8 O6 -1.7(3) . . . . ?
C6 N2 C8 C10 178.19(18) . . . . ?
C7 N2 C6 C5 -94.0(2) . . . . ?
C7 N2 C8 O6 179.1(2) . . . . ?
C7 N2 C8 C10 -1.0(3) . . . . ?
C7 C12 C13 C14 179.2(2) . . . . ?
C8 N2 C6 C5 86.8(3) . . . . ?
C8 N2 C7 O5 179.0(2) . . . . ?
C8 N2 C7 C12 -0.7(3) . . . . ?
C8 C10 C11 C12 -2.4(3) . . . . ?
C8 C10 C11 C16 178.53(18) . . . . ?
C9 C10 C11 C12 177.1(2) . . . . ?
C9 C10 C11 C16 -1.9(3) . . . . ?
C10 C9 C18 C17 1.1(4) . . . . ?
C10 C11 C12 C7 0.7(3) . . . . ?
C10 C11 C12 C13 -178.4(2) . . . . ?
C10 C11 C16 C15 -179.78(19) . . . . ?
C10 C11 C16 C17 0.8(3) . . . . ?
C11 C12 C13 C14 -1.7(3) . . . . ?
C11 C16 C17 C18 1.3(3) . . . . ?
C11 C16 C17 C20 -179.31(19) . . . . ?
C12 C11 C16 C15 1.2(3) . . . . ?
C12 C11 C16 C17 -178.23(19) . . . . ?
C12 C13 C14 C15 0.9(3) . . . . ?
C13 C14 C15 C16 1.0(3) . . . . ?
C13 C14 C15 C19 -177.60(19) . . . . ?
C14 C15 C16 C11 -2.0(3) . . . . ?
C14 C15 C16 C17 177.4(2) . . . . ?
C14 C15 C19 O7 1.3(3) . . . . ?
C14 C15 C19 N3 -179.06(19) . . . . ?
C15 C16 C17 C18 -178.1(2) . . . . ?
C15 C16 C17 C20 1.3(3) . . . . ?
C16 C11 C12 C7 179.73(18) . . . . ?
C16 C11 C12 C13 0.7(3) . . . . ?
C16 C15 C19 O7 -177.3(2) . . . . ?
C16 C15 C19 N3 2.4(3) . . . . ?
C16 C17 C18 C9 -2.3(3) . . . . ?
C16 C17 C20 O8 -177.6(2) . . . . ?
C16 C17 C20 N3 3.0(3) . . . . ?
C18 C9 C10 C8 -179.5(2) . . . . ?
C18 C9 C10 C11 1.0(3) . . . . ?
C18 C17 C20 O8 1.8(4) . . . . ?
C18 C17 C20 N3 -177.5(2) . . . . ?
C19 N3 C20 O8 175.8(2) . . . . ?
C19 N3 C20 C17 -4.9(3) . . . . ?
C19 N3 C21 C22 -86.9(2) . . . . ?
C19 C15 C16 C11 176.59(18) . . . . ?
C19 C15 C16 C17 -4.0(3) . . . . ?
C20 N3 C19 O7 -178.1(2) . . . . ?
C20 N3 C19 C15 2.3(3) . . . . ?
C20 N3 C21 C22 90.2(2) . . . . ?
C20 C17 C18 C9 178.3(2) . . . . ?
C21 N3 C19 O7 -1.2(3) . . . . ?
C21 N3 C19 C15 179.11(18) . . . . ?
C21 N3 C20 O8 -1.1(3) . . . . ?
C21 N3 C20 C17 178.28(18) . . . . ?
C21 C22 C23 Sr1 -98.4(3) . . . 2_566 ?
C21 C22 C23 O9 3.4(3) . . . . ?
C21 C22 C23 O10 -174.0(2) . . . . ?

_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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2394241'
loop_
_audit_author_name
_audit_author_address
'Shimin Zhang'
;Yuncheng University
China
;
_audit_update_record             
;
2024-10-28 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;
_audit_creation_date             2023-12-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H20 Mg N2 O12'
_chemical_formula_sum            'C20 H20 Mg N2 O12'
_chemical_formula_weight         504.69
_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                   5.057(3)
_cell_length_b                   6.384(3)
_cell_length_c                   16.511(8)
_cell_angle_alpha                81.545(12)
_cell_angle_beta                 82.082(12)
_cell_angle_gamma                78.212(8)
_cell_volume                     512.9(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2667
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.279
_cell_measurement_theta_min      2.510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.163
_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            ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             262
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8151
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_min         3.284
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1715
_reflns_number_total             2546
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2546
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.010
_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)+(0.0550P)²+0.1478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1218
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O3(H3a,H3b), O4(H4a,H4b)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C3(H3c,H3d)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10)
;
_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 0.500000 0.0212(2) Uani 1 2 d S . P . .
O1 O 0.6406(3) 0.5774(2) 0.39006(9) 0.0333(4) Uani 1 1 d . . . . .
O2 O 0.3195(3) 0.8575(2) 0.42013(8) 0.0323(4) Uani 1 1 d . . . . .
O3 O 0.2489(3) 0.8664(2) 0.59698(9) 0.0384(4) Uani 1 1 d . . . . .
H3A H 0.263124 0.732599 0.593741 0.058 Uiso 1 1 d R U . . .
H3B H 0.083242 0.919958 0.590800 0.058 Uiso 1 1 d R U . . .
O4 O 0.8014(3) 0.7295(2) 0.51226(9) 0.0325(4) Uani 1 1 d . . . . .
H4A H 0.791212 0.646388 0.477485 0.049 Uiso 1 1 d R U . . .
H4B H 0.955772 0.765428 0.498595 0.049 Uiso 1 1 d R U . . .
O5 O 0.1137(4) 0.2286(3) 0.24208(9) 0.0464(4) Uani 1 1 d . . . . .
O6 O 0.4857(4) 0.7965(3) 0.11581(10) 0.0503(5) Uani 1 1 d . . . . .
N1 N 0.2982(3) 0.5150(3) 0.17935(10) 0.0301(4) Uani 1 1 d . . . . .
C1 C 0.4233(4) 0.7049(3) 0.37765(11) 0.0250(4) Uani 1 1 d . . . . .
C2 C 0.2727(4) 0.6804(3) 0.30775(12) 0.0312(5) Uani 1 1 d . . . . .
H2A H 0.102089 0.636547 0.330386 0.037 Uiso 1 1 calc R U . . .
H2B H 0.230651 0.819010 0.274601 0.037 Uiso 1 1 calc R U . . .
C3 C 0.4322(4) 0.5177(4) 0.25336(12) 0.0353(5) Uani 1 1 d . . . . .
H3C H 0.611848 0.551044 0.236243 0.042 Uiso 1 1 calc R U . . .
H3D H 0.454048 0.375462 0.284691 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3430(4) 0.6664(3) 0.11230(12) 0.0309(5) Uani 1 1 d . . . . .
C5 C 0.1445(4) 0.3556(3) 0.18110(12) 0.0300(5) Uani 1 1 d . . . . .
C6 C -0.1322(4) 0.1971(3) 0.10235(12) 0.0319(5) Uani 1 1 d . . . . .
H6 H -0.158403 0.096911 0.148208 0.038 Uiso 1 1 calc R U . . .
C7 C 0.0215(4) 0.3492(3) 0.10526(11) 0.0257(4) Uani 1 1 d . . . . .
C8 C 0.0596(4) 0.5031(3) 0.03604(11) 0.0237(4) Uani 1 1 d . . . . .
C9 C 0.2153(4) 0.6613(3) 0.03715(11) 0.0267(4) Uani 1 1 d . . . . .
C10 C 0.2500(4) 0.8085(3) -0.03084(12) 0.0317(5) Uani 1 1 d . . . . .
H10 H 0.352713 0.913122 -0.029544 0.038 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
Mg1 O2 2.1035(15) 2_676 ?
Mg1 O2 2.1034(15) . ?
Mg1 O3 2.0940(15) . ?
Mg1 O3 2.0940(15) 2_676 ?
Mg1 O4 2.0624(15) 2_676 ?
Mg1 O4 2.0624(15) . ?
O1 C1 1.249(2) . ?
O2 C1 1.268(2) . ?
O3 H3A 0.8514 . ?
O3 H3B 0.8515 . ?
O4 H4A 0.8501 . ?
O4 H4B 0.8501 . ?
O5 C5 1.210(2) . ?
O6 C4 1.218(2) . ?
N1 C3 1.481(2) . ?
N1 C4 1.385(3) . ?
N1 C5 1.395(3) . ?
C1 C2 1.510(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.506(3) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 C9 1.483(3) . ?
C5 C7 1.482(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.371(3) . ?
C6 C10 1.402(3) 2_565 ?
C7 C8 1.412(3) . ?
C8 C8 1.415(4) 2_565 ?
C8 C9 1.405(3) . ?
C9 C10 1.370(3) . ?
C10 H10 0.9300 . ?

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 Mg1 O2 180.00(5) . 2_676 ?
O3 Mg1 O2 87.41(7) 2_676 2_676 ?
O3 Mg1 O2 92.59(7) 2_676 . ?
O3 Mg1 O2 87.41(7) . . ?
O3 Mg1 O2 92.59(7) . 2_676 ?
O3 Mg1 O3 180.0 2_676 . ?
O4 Mg1 O2 90.56(6) 2_676 2_676 ?
O4 Mg1 O2 89.44(6) 2_676 . ?
O4 Mg1 O2 90.56(6) . . ?
O4 Mg1 O2 89.44(6) . 2_676 ?
O4 Mg1 O3 91.15(7) . . ?
O4 Mg1 O3 88.85(7) 2_676 . ?
O4 Mg1 O3 91.15(7) 2_676 2_676 ?
O4 Mg1 O3 88.85(7) . 2_676 ?
O4 Mg1 O4 180.0 2_676 . ?
C1 O2 Mg1 129.38(13) . . ?
Mg1 O3 H3A 109.4 . . ?
Mg1 O3 H3B 109.4 . . ?
H3A O3 H3B 104.4 . . ?
Mg1 O4 H4A 109.4 . . ?
Mg1 O4 H4B 109.4 . . ?
H4A O4 H4B 104.5 . . ?
C4 N1 C3 117.34(18) . . ?
C4 N1 C5 124.82(16) . . ?
C5 N1 C3 117.80(17) . . ?
O1 C1 O2 123.91(18) . . ?
O1 C1 C2 119.10(16) . . ?
O2 C1 C2 116.98(18) . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 C1 112.85(17) . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
N1 C3 C2 112.30(17) . . ?
N1 C3 H3C 109.1 . . ?
N1 C3 H3D 109.1 . . ?
C2 C3 H3C 109.1 . . ?
C2 C3 H3D 109.1 . . ?
H3C C3 H3D 107.9 . . ?
O6 C4 N1 120.19(19) . . ?
O6 C4 C9 122.08(19) . . ?
N1 C4 C9 117.72(18) . . ?
O5 C5 N1 121.17(19) . . ?
O5 C5 C7 121.7(2) . . ?
N1 C5 C7 117.13(17) . . ?
C7 C6 H6 119.7 . . ?
C7 C6 C10 120.57(19) . 2_565 ?
C10 C6 H6 119.7 2_565 . ?
C6 C7 C5 120.45(18) . . ?
C6 C7 C8 119.90(18) . . ?
C8 C7 C5 119.64(18) . . ?
C7 C8 C8 119.4(2) . 2_565 ?
C9 C8 C7 121.28(17) . . ?
C9 C8 C8 119.3(2) . 2_565 ?
C8 C9 C4 119.40(18) . . ?
C10 C9 C4 120.38(18) . . ?
C10 C9 C8 120.22(18) . . ?
C6 C10 H10 119.7 2_565 . ?
C9 C10 C6 120.58(19) . 2_565 ?
C9 C10 H10 119.7 . . ?

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
O3 H3A O1 0.85 1.93 2.756(2) 164.2 2_666 yes
O3 H3B O2 0.85 2.25 3.075(2) 164.6 2_576 yes
O4 H4A O1 0.85 1.87 2.651(2) 152.6 . yes
O4 H4B O2 0.85 2.23 3.043(2) 160.3 1_655 yes

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
Mg1 O2 C1 O1 17.2(3) . . . . ?
Mg1 O2 C1 C2 -162.30(13) . . . . ?
O1 C1 C2 C3 -8.2(3) . . . . ?
O2 C1 C2 C3 171.25(18) . . . . ?
O5 C5 C7 C6 0.0(3) . . . . ?
O5 C5 C7 C8 179.02(18) . . . . ?
O6 C4 C9 C8 178.04(18) . . . . ?
O6 C4 C9 C10 -1.5(3) . . . . ?
N1 C4 C9 C8 -1.1(3) . . . . ?
N1 C4 C9 C10 179.32(18) . . . . ?
N1 C5 C7 C6 179.99(17) . . . . ?
N1 C5 C7 C8 -1.0(3) . . . . ?
C1 C2 C3 N1 -172.76(17) . . . . ?
C3 N1 C4 O6 -0.7(3) . . . . ?
C3 N1 C4 C9 178.47(16) . . . . ?
C3 N1 C5 O5 2.6(3) . . . . ?
C3 N1 C5 C7 -177.43(16) . . . . ?
C4 N1 C3 C2 83.7(2) . . . . ?
C4 N1 C5 O5 -179.91(19) . . . . ?
C4 N1 C5 C7 0.1(3) . . . . ?
C4 C9 C10 C6 179.29(18) . . . 2_565 ?
C5 N1 C3 C2 -98.6(2) . . . . ?
C5 N1 C4 O6 -178.24(19) . . . . ?
C5 N1 C4 C9 0.9(3) . . . . ?
C5 C7 C8 C8 -179.65(19) . . . 2_565 ?
C5 C7 C8 C9 0.8(3) . . . . ?
C6 C7 C8 C8 -0.6(3) . . . 2_565 ?
C6 C7 C8 C9 179.83(18) . . . . ?
C7 C8 C9 C4 0.3(3) . . . . ?
C7 C8 C9 C10 179.83(18) . . . . ?
C8 C8 C9 C4 -179.3(2) 2_565 . . . ?
C8 C8 C9 C10 0.3(3) 2_565 . . . ?
C8 C9 C10 C6 -0.3(3) . . . 2_565 ?
C10 C6 C7 C5 179.66(18) 2_565 . . . ?
C10 C6 C7 C8 0.6(3) 2_565 . . . ?

_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_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2394242'
loop_
_audit_author_name
_audit_author_address
'Shimin Zhang'
;Yuncheng University
China
;
_audit_update_record             
;
2024-10-28 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;
_audit_creation_date             2023-12-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H21 N3 O10 Sr'
_chemical_formula_sum            'C23 H21 N3 O10 Sr'
_chemical_formula_weight         587.05
_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      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                   8.0182(18)
_cell_length_b                   9.2611(18)
_cell_length_c                   16.060(4)
_cell_angle_alpha                84.046(6)
_cell_angle_beta                 85.142(5)
_cell_angle_gamma                84.613(4)
_cell_volume                     1177.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.295
_cell_measurement_theta_min      2.667
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.354
_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            ?
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18958
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.329
_diffrn_reflns_theta_min         2.219
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5188
_reflns_number_total             5864
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5864
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.056
_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)+(0.0309P)²+0.3325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0747
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Sr1-H1A \\sim Sr1-H1B
 with sigma of 0.02
3.a Free rotating group:
 O1(H1A,H1B)
3.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C21(H21A,H21B), C22(H22A,H22B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C13(H13), C14(H14), C18(H18)
3.d Idealised Me refined as rotating group:
 C1(H1C,H1D,H1E), C2(H2A,H2B,H2C)
;
_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
Sr1 Sr 0.74115(2) 0.54268(2) 0.01423(2) 0.02456(6) Uani 1 1 d D . . . .
O1 O 0.5603(2) 0.6255(2) 0.14605(11) 0.0501(4) Uani 1 1 d G . . . .
H1A H 0.459128 0.606388 0.158585 0.075 Uiso 1 1 d DG U . . .
H1B H 0.570648 0.699916 0.171458 0.075 Uiso 1 1 d DG U . . .
O2 O 0.8168(3) 0.7914(2) -0.03920(15) 0.0727(6) Uani 1 1 d . . . . .
O3 O 1.00787(17) 0.56160(16) 0.08244(8) 0.0333(3) Uani 1 1 d . . . . .
O4 O 1.23394(17) 0.52811(18) 0.15231(9) 0.0406(4) Uani 1 1 d . . . . .
O5 O 0.8604(2) 0.56632(17) 0.42740(10) 0.0521(5) Uani 1 1 d . . . . .
O6 O 1.0553(2) 0.15658(18) 0.30695(9) 0.0443(4) Uani 1 1 d . . . . .
O7 O 0.4169(2) 0.14327(18) 0.74707(10) 0.0525(5) Uani 1 1 d . . . . .
O8 O 0.5797(2) -0.25980(16) 0.61445(10) 0.0441(4) Uani 1 1 d . . . . .
O9 O 0.25292(17) -0.30335(16) 0.87944(9) 0.0360(3) Uani 1 1 d . . . . .
O10 O 0.47912(17) -0.35226(15) 0.94918(8) 0.0311(3) Uani 1 1 d . . . . .
N1 N 0.8694(3) 1.0104(2) -0.10043(14) 0.0502(5) Uani 1 1 d . . . . .
N2 N 0.9630(2) 0.36089(19) 0.36930(10) 0.0308(4) Uani 1 1 d . . . . .
N3 N 0.4982(2) -0.05775(18) 0.68093(10) 0.0291(3) Uani 1 1 d . . . . .
C1 C 0.7527(5) 1.0890(4) -0.0457(2) 0.0906(12) Uani 1 1 d . . . . .
H1C H 0.696972 1.021471 -0.005857 0.136 Uiso 1 1 calc R U . . .
H1D H 0.671123 1.147101 -0.078084 0.136 Uiso 1 1 calc R U . . .
H1E H 0.811761 1.151173 -0.016450 0.136 Uiso 1 1 calc R U . . .
C2 C 0.9657(6) 1.0965(4) -0.1652(2) 0.1063(16) Uani 1 1 d . . . . .
H2A H 1.043311 1.147704 -0.139495 0.159 Uiso 1 1 calc R U . . .
H2B H 0.890636 1.165402 -0.195654 0.159 Uiso 1 1 calc R U . . .
H2C H 1.026561 1.033248 -0.203044 0.159 Uiso 1 1 calc R U . . .
C3 C 0.8921(3) 0.8681(3) -0.09226(18) 0.0509(6) Uani 1 1 d . . . . .
H3 H 0.970684 0.823279 -0.129449 0.061 Uiso 1 1 calc R U . . .
C4 C 1.0791(2) 0.5324(2) 0.14963(11) 0.0251(4) Uani 1 1 d . . . . .
C5 C 0.9679(2) 0.4966(2) 0.22876(11) 0.0318(4) Uani 1 1 d . . . . .
H5A H 0.893694 0.582304 0.240263 0.038 Uiso 1 1 calc R U . . .
H5B H 0.898533 0.420463 0.219217 0.038 Uiso 1 1 calc R U . . .
C6 C 1.0649(3) 0.4472(2) 0.30488(12) 0.0339(4) Uani 1 1 d . . . . .
H6A H 1.166464 0.388586 0.288060 0.041 Uiso 1 1 calc R U . . .
H6B H 1.097439 0.531664 0.328501 0.041 Uiso 1 1 calc R U . . .
C7 C 0.8641(3) 0.4353(2) 0.42912(12) 0.0324(4) Uani 1 1 d . . . . .
C8 C 0.9677(2) 0.2125(2) 0.36253(12) 0.0305(4) Uani 1 1 d . . . . .
C9 C 0.8614(3) -0.0219(2) 0.42257(12) 0.0307(4) Uani 1 1 d . . . . .
H9 H 0.921217 -0.066493 0.378592 0.037 Uiso 1 1 calc R U . . .
C10 C 0.8645(2) 0.1253(2) 0.42619(11) 0.0261(4) Uani 1 1 d . . . . .
C11 C 0.7712(2) 0.1944(2) 0.49170(11) 0.0243(4) Uani 1 1 d . . . . .
C12 C 0.7665(2) 0.3463(2) 0.49484(11) 0.0282(4) Uani 1 1 d . . . . .
C13 C 0.6710(3) 0.4117(2) 0.55758(12) 0.0336(4) Uani 1 1 d . . . . .
H13 H 0.665236 0.512389 0.558126 0.040 Uiso 1 1 calc R U . . .
C14 C 0.5821(3) 0.3278(2) 0.62099(12) 0.0355(5) Uani 1 1 d . . . . .
H14 H 0.518865 0.373164 0.663725 0.043 Uiso 1 1 calc R U . . .
C15 C 0.5875(2) 0.1788(2) 0.62047(11) 0.0280(4) Uani 1 1 d . . . . .
C16 C 0.6799(2) 0.1100(2) 0.55479(11) 0.0241(4) Uani 1 1 d . . . . .
C17 C 0.6802(2) -0.0405(2) 0.55026(11) 0.0255(4) Uani 1 1 d . . . . .
C18 C 0.7688(2) -0.1058(2) 0.48457(12) 0.0297(4) Uani 1 1 d . . . . .
H18 H 0.767159 -0.205313 0.481443 0.036 Uiso 1 1 calc R U . . .
C19 C 0.4946(3) 0.0907(2) 0.68776(12) 0.0328(4) Uani 1 1 d . . . . .
C20 C 0.5848(2) -0.1302(2) 0.61609(12) 0.0289(4) Uani 1 1 d . . . . .
C21 C 0.4017(3) -0.1459(2) 0.74674(12) 0.0325(4) Uani 1 1 d . . . . .
H21A H 0.368146 -0.230086 0.723210 0.039 Uiso 1 1 calc R U . . .
H21B H 0.300564 -0.088353 0.765178 0.039 Uiso 1 1 calc R U . . .
C22 C 0.5019(3) -0.1970(2) 0.82178(12) 0.0343(4) Uani 1 1 d . . . . .
H22A H 0.604322 -0.252938 0.803286 0.041 Uiso 1 1 calc R U . . .
H22B H 0.533301 -0.112955 0.846237 0.041 Uiso 1 1 calc R U . . .
C23 C 0.4033(2) -0.2898(2) 0.88773(11) 0.0256(4) 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
Sr1 O1 2.6039(16) . ?
Sr1 O2 2.4846(19) . ?
Sr1 O3 2.6095(14) 2_765 ?
Sr1 O3 2.5123(15) . ?
Sr1 O4 2.8056(16) 2_765 ?
Sr1 O9 2.6533(15) 2_656 ?
Sr1 O10 2.4958(14) 1_564 ?
Sr1 O10 2.6017(14) 2_656 ?
O1 H1A 0.8498 . ?
O1 H1B 0.8504 . ?
O2 C3 1.210(3) . ?
O3 C4 1.256(2) . ?
O4 C4 1.243(2) . ?
O5 C7 1.209(3) . ?
O6 C8 1.216(2) . ?
O7 C19 1.213(2) . ?
O8 C20 1.208(2) . ?
O9 C23 1.244(2) . ?
O10 C23 1.263(2) . ?
N1 C1 1.429(3) . ?
N1 C2 1.456(4) . ?
N1 C3 1.308(3) . ?
N2 C6 1.478(2) . ?
N2 C7 1.390(3) . ?
N2 C8 1.387(3) . ?
N3 C19 1.388(3) . ?
N3 C20 1.397(2) . ?
N3 C21 1.477(2) . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3 0.9300 . ?
C4 C5 1.515(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.512(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C12 1.486(3) . ?
C8 C10 1.481(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(3) . ?
C9 C18 1.403(3) . ?
C10 C11 1.412(2) . ?
C11 C12 1.410(3) . ?
C11 C16 1.411(3) . ?
C12 C13 1.370(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.402(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(3) . ?
C15 C16 1.409(3) . ?
C15 C19 1.478(3) . ?
C16 C17 1.403(3) . ?
C17 C18 1.381(3) . ?
C17 C20 1.480(3) . ?
C18 H18 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.515(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.511(3) . ?

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 O3 161.74(5) . 2_765 ?
O1 Sr1 O4 150.26(5) . 2_765 ?
O1 Sr1 O9 76.61(6) . 2_656 ?
O2 Sr1 O1 94.86(7) . . ?
O2 Sr1 O3 77.22(6) . . ?
O2 Sr1 O3 88.25(7) . 2_765 ?
O2 Sr1 O4 88.52(7) . 2_765 ?
O2 Sr1 O9 154.86(6) . 2_656 ?
O2 Sr1 O10 151.19(6) . 2_656 ?
O2 Sr1 O10 78.59(6) . 1_564 ?
O3 Sr1 O1 91.25(5) . . ?
O3 Sr1 O3 71.87(5) . 2_765 ?
O3 Sr1 O4 118.24(4) . 2_765 ?
O3 Sr1 O4 47.60(4) 2_765 2_765 ?
O3 Sr1 O9 93.04(5) 2_765 2_656 ?
O3 Sr1 O9 79.34(5) . 2_656 ?
O3 Sr1 O10 128.54(4) . 2_656 ?
O9 Sr1 O4 110.71(5) 2_656 2_765 ?
O10 Sr1 O1 79.54(5) 1_564 . ?
O10 Sr1 O1 74.28(5) 2_656 . ?
O10 Sr1 O3 153.24(5) 1_564 . ?
O10 Sr1 O3 118.68(5) 1_564 2_765 ?
O10 Sr1 O3 110.51(5) 2_656 2_765 ?
O10 Sr1 O4 72.18(4) 1_564 2_765 ?
O10 Sr1 O4 88.69(4) 2_656 2_765 ?
O10 Sr1 O9 121.85(4) 1_564 2_656 ?
O10 Sr1 O9 49.45(4) 2_656 2_656 ?
O10 Sr1 O10 73.27(5) 1_564 2_656 ?
Sr1 O1 H1A 124.1 . . ?
Sr1 O1 H1B 127.0 . . ?
H1A O1 H1B 104.5 . . ?
C3 O2 Sr1 148.1(2) . . ?
Sr1 O3 Sr1 108.14(5) . 2_765 ?
C4 O3 Sr1 95.65(11) . 2_765 ?
C4 O3 Sr1 143.85(12) . . ?
C4 O4 Sr1 86.86(11) . 2_765 ?
C23 O9 Sr1 91.32(11) . 2_656 ?
Sr1 O10 Sr1 106.73(5) 1_546 2_656 ?
C23 O10 Sr1 93.28(11) . 2_656 ?
C23 O10 Sr1 151.42(12) . 1_546 ?
C1 N1 C2 116.8(2) . . ?
C3 N1 C1 122.1(2) . . ?
C3 N1 C2 121.1(2) . . ?
C7 N2 C6 117.74(17) . . ?
C8 N2 C6 116.99(16) . . ?
C8 N2 C7 125.19(16) . . ?
C19 N3 C20 124.98(16) . . ?
C19 N3 C21 117.62(16) . . ?
C20 N3 C21 117.40(17) . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O2 C3 N1 123.9(3) . . ?
O2 C3 H3 118.1 . . ?
N1 C3 H3 118.1 . . ?
O3 C4 Sr1 59.77(9) . 2_765 ?
O3 C4 C5 116.98(16) . . ?
O4 C4 Sr1 68.76(10) . 2_765 ?
O4 C4 O3 122.66(16) . . ?
O4 C4 C5 120.33(17) . . ?
C5 C4 Sr1 152.33(13) . 2_765 ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 C4 113.53(16) . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
N2 C6 C5 111.13(16) . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
O5 C7 N2 120.77(18) . . ?
O5 C7 C12 122.26(19) . . ?
N2 C7 C12 116.97(18) . . ?
O6 C8 N2 120.90(18) . . ?
O6 C8 C10 121.67(19) . . ?
N2 C8 C10 117.42(16) . . ?
C10 C9 H9 119.7 . . ?
C10 C9 C18 120.62(18) . . ?
C18 C9 H9 119.7 . . ?
C9 C10 C8 120.50(17) . . ?
C9 C10 C11 120.08(17) . . ?
C11 C10 C8 119.41(17) . . ?
C12 C11 C10 121.20(16) . . ?
C12 C11 C16 119.41(16) . . ?
C16 C11 C10 119.38(17) . . ?
C11 C12 C7 119.58(17) . . ?
C13 C12 C7 120.17(18) . . ?
C13 C12 C11 120.25(17) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.41(19) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.52(18) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 119.94(17) . . ?
C14 C15 C19 120.33(17) . . ?
C16 C15 C19 119.72(18) . . ?
C15 C16 C11 119.41(17) . . ?
C17 C16 C11 119.47(17) . . ?
C17 C16 C15 121.11(17) . . ?
C16 C17 C20 119.96(17) . . ?
C18 C17 C16 120.36(17) . . ?
C18 C17 C20 119.68(18) . . ?
C9 C18 H18 120.0 . . ?
C17 C18 C9 120.05(18) . . ?
C17 C18 H18 120.0 . . ?
O7 C19 N3 120.04(18) . . ?
O7 C19 C15 122.67(19) . . ?
N3 C19 C15 117.29(17) . . ?
O8 C20 N3 120.70(18) . . ?
O8 C20 C17 122.40(18) . . ?
N3 C20 C17 116.89(17) . . ?
N3 C21 H21A 109.1 . . ?
N3 C21 H21B 109.1 . . ?
N3 C21 C22 112.35(16) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 C21 111.81(16) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
O9 C23 Sr1 63.80(10) . 2_656 ?
O9 C23 O10 122.60(17) . . ?
O9 C23 C22 119.50(17) . . ?
O10 C23 Sr1 61.48(10) . 2_656 ?
O10 C23 C22 117.89(17) . . ?
C22 C23 Sr1 162.37(14) . 2_656 ?

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
O1 H1A O4 0.85 2.02 2.838(2) 160.7 1_455 yes
O1 H1B O7 0.85 2.07 2.908(2) 169.5 2_666 yes

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 C3 N1 167.7(2) . . . . ?
Sr1 O3 C4 Sr1 131.7(2) . . . 2_765 ?
Sr1 O3 C4 O4 161.07(15) . . . . ?
Sr1 O3 C4 O4 29.3(2) 2_765 . . . ?
Sr1 O3 C4 C5 -16.9(3) . . . . ?
Sr1 O3 C4 C5 -148.60(15) 2_765 . . . ?
Sr1 O4 C4 O3 -27.02(19) 2_765 . . . ?
Sr1 O4 C4 C5 150.86(17) 2_765 . . . ?
Sr1 O9 C23 O10 -18.84(19) 2_656 . . . ?
Sr1 O9 C23 C22 160.38(17) 2_656 . . . ?
Sr1 O10 C23 Sr1 135.1(3) 1_546 . . 2_656 ?
Sr1 O10 C23 O9 154.34(18) 1_546 . . . ?
Sr1 O10 C23 O9 19.3(2) 2_656 . . . ?
Sr1 O10 C23 C22 -24.9(4) 1_546 . . . ?
Sr1 O10 C23 C22 -159.98(16) 2_656 . . . ?
Sr1 C4 C5 C6 98.0(3) 2_765 . . . ?
O3 C4 C5 C6 173.81(18) . . . . ?
O4 C4 C5 C6 -4.2(3) . . . . ?
O5 C7 C12 C11 177.7(2) . . . . ?
O5 C7 C12 C13 -1.6(3) . . . . ?
O6 C8 C10 C9 -1.9(3) . . . . ?
O6 C8 C10 C11 177.05(19) . . . . ?
N2 C7 C12 C11 -3.1(3) . . . . ?
N2 C7 C12 C13 177.63(19) . . . . ?
N2 C8 C10 C9 179.08(18) . . . . ?
N2 C8 C10 C11 -2.0(3) . . . . ?
N3 C21 C22 C23 -178.72(17) . . . . ?
C1 N1 C3 O2 0.7(5) . . . . ?
C2 N1 C3 O2 179.3(3) . . . . ?
C4 C5 C6 N2 -157.62(18) . . . . ?
C6 N2 C7 O5 1.0(3) . . . . ?
C6 N2 C7 C12 -178.26(17) . . . . ?
C6 N2 C8 O6 1.7(3) . . . . ?
C6 N2 C8 C10 -179.30(16) . . . . ?
C7 N2 C6 C5 -89.9(2) . . . . ?
C7 N2 C8 O6 178.3(2) . . . . ?
C7 N2 C8 C10 -2.7(3) . . . . ?
C7 C12 C13 C14 -178.4(2) . . . . ?
C8 N2 C6 C5 87.0(2) . . . . ?
C8 N2 C7 O5 -175.6(2) . . . . ?
C8 N2 C7 C12 5.1(3) . . . . ?
C8 C10 C11 C12 3.8(3) . . . . ?
C8 C10 C11 C16 -176.70(17) . . . . ?
C9 C10 C11 C12 -177.22(18) . . . . ?
C9 C10 C11 C16 2.2(3) . . . . ?
C10 C9 C18 C17 -0.2(3) . . . . ?
C10 C11 C12 C7 -1.3(3) . . . . ?
C10 C11 C12 C13 178.02(19) . . . . ?
C10 C11 C16 C15 179.64(17) . . . . ?
C10 C11 C16 C17 -1.5(3) . . . . ?
C11 C12 C13 C14 2.3(3) . . . . ?
C11 C16 C17 C18 -0.1(3) . . . . ?
C11 C16 C17 C20 -179.98(17) . . . . ?
C12 C11 C16 C15 -0.9(3) . . . . ?
C12 C11 C16 C17 177.96(17) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C13 C14 C15 C16 -1.5(3) . . . . ?
C13 C14 C15 C19 179.5(2) . . . . ?
C14 C15 C16 C11 2.3(3) . . . . ?
C14 C15 C16 C17 -176.49(19) . . . . ?
C14 C15 C19 O7 -3.1(3) . . . . ?
C14 C15 C19 N3 176.59(19) . . . . ?
C15 C16 C17 C18 178.75(18) . . . . ?
C15 C16 C17 C20 -1.2(3) . . . . ?
C16 C11 C12 C7 179.24(17) . . . . ?
C16 C11 C12 C13 -1.4(3) . . . . ?
C16 C15 C19 O7 177.9(2) . . . . ?
C16 C15 C19 N3 -2.4(3) . . . . ?
C16 C17 C18 C9 1.0(3) . . . . ?
C16 C17 C20 O8 179.16(19) . . . . ?
C16 C17 C20 N3 -0.3(3) . . . . ?
C18 C9 C10 C8 177.57(18) . . . . ?
C18 C9 C10 C11 -1.4(3) . . . . ?
C18 C17 C20 O8 -0.7(3) . . . . ?
C18 C17 C20 N3 179.84(17) . . . . ?
C19 N3 C20 O8 -179.1(2) . . . . ?
C19 N3 C20 C17 0.3(3) . . . . ?
C19 N3 C21 C22 -86.5(2) . . . . ?
C19 C15 C16 C11 -178.67(17) . . . . ?
C19 C15 C16 C17 2.5(3) . . . . ?
C20 N3 C19 O7 -179.2(2) . . . . ?
C20 N3 C19 C15 1.0(3) . . . . ?
C20 N3 C21 C22 94.1(2) . . . . ?
C20 C17 C18 C9 -179.12(18) . . . . ?
C21 N3 C19 O7 1.4(3) . . . . ?
C21 N3 C19 C15 -178.36(17) . . . . ?
C21 N3 C20 O8 0.2(3) . . . . ?
C21 N3 C20 C17 179.67(16) . . . . ?
C21 C22 C23 Sr1 89.2(5) . . . 2_656 ?
C21 C22 C23 O9 -6.8(3) . . . . ?
C21 C22 C23 O10 172.44(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
