# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_ww
_audit_block_doi                 10.5517/ccdc.csd.cc26sc2g
_database_code_depnum_ccdc_archive 'CCDC 2049195'
loop_
_audit_author_name
_audit_author_address
'Yao Huang'
;Southwest University of Science and Technology
China
;
_audit_update_record             
;
2020-12-09 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2020-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C12 H16 N12 O16 Sr2), 2(H2 O)'
_chemical_formula_sum            'C6 H12 N6 O10 Sr'
_chemical_formula_weight         415.84
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   9.7194(9)
_cell_length_b                   8.3786(7)
_cell_length_c                   17.7045(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.021(3)
_cell_angle_gamma                90
_cell_volume                     1436.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7274
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.22
_shelx_estimated_absorpt_T_max   0.750
_shelx_estimated_absorpt_T_min   0.679
_exptl_absorpt_coefficient_mu    3.821
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3640
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1454 before and 0.0508 after correction.
The Ratio of minimum to maximum transmission is 0.4882.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10470
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         3.215
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1571
_reflns_number_total             1661
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1661
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0216
_refine_ls_restrained_S_all      1.152
_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)+(0.0191P)²+1.3510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0502
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
2. Restrained distances
 O1W-H1WB
 0.86 with sigma of 0.02
 O1W-H1WA
 0.86 with sigma of 0.02
 H1WB-Sr1
 3 with sigma of 0.02
 O2W-H2WB
 0.86 with sigma of 0.02
 O2W-H2WA
 0.86 with sigma of 0.02
3.a X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.5000 0.31177(3) 0.7500 0.01632(8) Uani 1 2 d DS T P . .
O1 O 0.96101(15) 0.71049(17) 0.53674(7) 0.0314(3) Uani 1 1 d . . . . .
O1W O 0.61199(15) 0.54989(18) 0.82858(8) 0.0281(3) Uani 1 1 d D . . . .
O2 O 0.68949(14) 0.40549(16) 0.66803(7) 0.0277(3) Uani 1 1 d . . . . .
O2W O 0.5719(2) 0.7973(2) 0.66722(9) 0.0425(4) Uani 1 1 d D . . . .
O3 O 0.83486(13) 0.56715(16) 0.73735(7) 0.0245(3) Uani 1 1 d . . . . .
N1 N 0.6934(2) 0.4419(2) 0.49919(10) 0.0399(5) Uani 1 1 d . . . . .
H1A H 0.6760 0.4315 0.4510 0.048 Uiso 1 1 calc R . . . .
H1B H 0.6457 0.3897 0.5296 0.048 Uiso 1 1 calc R . . . .
N2 N 0.87206(18) 0.6235(2) 0.48511(9) 0.0287(4) Uani 1 1 d . . . . .
N3 N 0.93460(17) 0.67473(19) 0.60918(9) 0.0255(3) Uani 1 1 d . . . . .
C1 C 0.79421(19) 0.5392(2) 0.52681(10) 0.0216(4) Uani 1 1 d . . . . .
C2 C 0.83511(17) 0.5719(2) 0.60503(10) 0.0184(3) Uani 1 1 d . . . . .
C3 C 0.78111(18) 0.5085(2) 0.67611(10) 0.0191(3) Uani 1 1 d . . . . .
H1WA H 0.560(3) 0.631(3) 0.8291(16) 0.057(9) Uiso 1 1 d D . . . .
H1WB H 0.687(2) 0.574(3) 0.8097(14) 0.064(9) Uiso 1 1 d D . . . .
H2WA H 0.591(3) 0.827(3) 0.6233(11) 0.054(8) Uiso 1 1 d D . . . .
H2WB H 0.599(3) 0.876(3) 0.6931(16) 0.066(10) Uiso 1 1 d 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 O1W 2.6145(14) . ?
Sr1 O1W 2.6146(14) 2_656 ?
Sr1 O2 2.5656(12) 2_656 ?
Sr1 O2 2.5656(12) . ?
Sr1 O3 2.6008(13) 4_646 ?
Sr1 O3 2.6008(13) 3_445 ?
Sr1 N3 2.7678(16) 4_646 ?
Sr1 N3 2.7678(16) 3_445 ?
O1 N2 1.406(2) . ?
O1 N3 1.3631(19) . ?
O1W H1WA 0.844(17) . ?
O1W H1WB 0.849(17) . ?
O2 C3 1.240(2) . ?
O2W H2WA 0.850(17) . ?
O2W H2WB 0.831(18) . ?
O3 Sr1 2.6008(13) 3 ?
O3 C3 1.261(2) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C1 1.334(2) . ?
N2 C1 1.309(2) . ?
N3 Sr1 2.7678(16) 3 ?
N3 C2 1.293(2) . ?
C1 C2 1.433(2) . ?
C2 C3 1.502(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1W Sr1 O1W 80.53(7) . 2_656 ?
O1W Sr1 N3 77.59(5) 2_656 3_445 ?
O1W Sr1 N3 147.99(4) 2_656 4_646 ?
O1W Sr1 N3 147.99(4) . 3_445 ?
O1W Sr1 N3 77.59(5) . 4_646 ?
O2 Sr1 O1W 77.37(4) . . ?
O2 Sr1 O1W 75.61(5) . 2_656 ?
O2 Sr1 O1W 75.61(5) 2_656 . ?
O2 Sr1 O1W 77.37(4) 2_656 2_656 ?
O2 Sr1 O2 144.36(6) . 2_656 ?
O2 Sr1 O3 79.73(4) 2_656 3_445 ?
O2 Sr1 O3 79.73(4) . 4_646 ?
O2 Sr1 O3 131.35(4) 2_656 4_646 ?
O2 Sr1 O3 131.35(4) . 3_445 ?
O2 Sr1 N3 74.76(4) . 3_445 ?
O2 Sr1 N3 74.76(4) 2_656 4_646 ?
O2 Sr1 N3 121.12(5) . 4_646 ?
O2 Sr1 N3 121.12(5) 2_656 3_445 ?
O3 Sr1 O1W 150.72(4) 3_445 . ?
O3 Sr1 O1W 109.30(5) 4_646 . ?
O3 Sr1 O1W 150.72(4) 4_646 2_656 ?
O3 Sr1 O1W 109.30(5) 3_445 2_656 ?
O3 Sr1 O3 75.99(6) 3_445 4_646 ?
O3 Sr1 N3 80.91(5) 3_445 4_646 ?
O3 Sr1 N3 80.91(5) 4_646 3_445 ?
O3 Sr1 N3 60.28(4) 3_445 3_445 ?
O3 Sr1 N3 60.28(4) 4_646 4_646 ?
N3 Sr1 N3 130.98(7) 3_445 4_646 ?
N3 O1 N2 110.00(13) . . ?
Sr1 O1W H1WA 113(2) . . ?
Sr1 O1W H1WB 107.5(14) . . ?
H1WA O1W H1WB 110(3) . . ?
C3 O2 Sr1 133.78(11) . . ?
H2WA O2W H2WB 101(3) . . ?
C3 O3 Sr1 125.94(11) . 3 ?
H1A N1 H1B 120.0 . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
C1 N2 O1 105.42(14) . . ?
O1 N3 Sr1 135.15(11) . 3 ?
C2 N3 Sr1 116.08(11) . 3 ?
C2 N3 O1 107.13(15) . . ?
N1 C1 C2 127.12(17) . . ?
N2 C1 N1 124.40(17) . . ?
N2 C1 C2 108.47(16) . . ?
N3 C2 C1 108.97(15) . . ?
N3 C2 C3 120.16(16) . . ?
C1 C2 C3 130.87(16) . . ?
O2 C3 O3 127.57(16) . . ?
O2 C3 C2 116.71(16) . . ?
O3 C3 C2 115.72(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
