# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Mg
_database_code_depnum_ccdc_archive 'CCDC 2013282'
loop_
_audit_author_name
_audit_author_address
'Li-Bo Yang'
;Yunnan Normal University
China
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
# start Validation Reply Form: nine Alert B issues

_vrf_PLAT084_Mg                  
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report

RESPONSE: The diffraction was weak and some groups are in disorder, 
thus the agreement factors were high.
;

_vrf_PLAT220_Mg                  
;
PROBLEM: NonSolvent Resd 1  C   Ueq(max) / Ueq(min) Range        6.7 Ratio 

RESPONSE: This alarm is also due to the disordered atoms and solvent molecules.
;

_vrf_PLAT230_Mg                  
;
PROBLEM:  Hirshfeld Test Diff for    O6       --C16      .        7.3 s.u. 
PROBLEM:  Hirshfeld Test Diff for    N2       --C14      .        7.5 s.u. 

RESPONSE: RIGU restraints were applied to atoms of DMF, Several of
the atoms were still not ideally shaped, however, this does not indicate an
incorrect atom-type assignment.
;

_vrf_PLAT242_Mg                  
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N2 Check 

RESPONSE: On inspection this atom looks normal relative to its neighbors. 
The disorder of the ligands and solvents may induced the low mainmol Ueq 
of this atom compared to neighbors.
;

_vrf_PLAT340_Mg                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.011 Ang

RESPONSE: Because many atoms in the structure are disordered, the large associated su's on
the C-C bonds, and many of the light atom angles, is the expected result of the weakly 
diffracting data-set.
;

_vrf_PLAT420_Mg                  
;
PROBLEM: D-H Without Acceptor       O2W      --H2WA     .     Please Check
PROBLEM: D-H Without Acceptor       O2W      --H2WB     .     Please Check

RESPONSE: Because of weak diffraction, the solvents are squeezed by using PLATON software.
There are no hydrogen bonds are observed between O2W and the framework.
;

_vrf_PLAT910_Mg                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note 

RESPONSE: This alert may be caused by several diffraction data sheltered by the beam stop.
;

# end Validation Reply Form

_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            'C14.50 H18.50 Mg N1.50 O6.50 S2'
_chemical_formula_weight         406.24

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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   10.759(2)
_cell_length_b                   19.330(4)
_cell_length_c                   12.307(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.26(3)
_cell_angle_gamma                90
_cell_volume                     2518.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    26354
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      26.00

_exptl_crystal_description       flake
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.262
_shelx_estimated_absorpt_T_min   0.940
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5621
_exptl_absorpt_correction_T_max  0.5862
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21737
_diffrn_reflns_av_unetI/netI     0.1095
_diffrn_reflns_av_R_equivalents  0.1300
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.134
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5093
_reflns_number_gt                2213
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_structure_solution    ?
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5093
_refine_ls_number_parameters     300
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.1944
_refine_ls_R_factor_gt           0.1072
_refine_ls_wR_factor_ref         0.3707
_refine_ls_wR_factor_gt          0.3159
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.109
_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
Mg1 Mg 0.2523(3) 0.2500 0.2547(2) 0.0475(8) Uani 1 2 d S T P . .
Mg2 Mg 0.4044(3) 0.2500 0.5400(2) 0.0506(8) Uani 1 2 d S T P . .
S1 S 0.1541(6) 0.0640(3) 0.6031(5) 0.073(2) Uani 0.509(10) 1 d . . P A 1
C3 C 0.0452(18) 0.0449(9) 0.4028(16) 0.075(5) Uani 0.509(10) 1 d D . P A 1
C5 C 0.0079(19) 0.0473(9) 0.2758(17) 0.093(6) Uani 0.509(10) 1 d D U P A 1
H5A H -0.0454 0.0085 0.2508 0.139 Uiso 0.509(10) 1 calc R U P A 1
H5B H -0.0369 0.0895 0.2542 0.139 Uiso 0.509(10) 1 calc R U P A 1
H5C H 0.0826 0.0454 0.2434 0.139 Uiso 0.509(10) 1 calc R U P A 1
S1' S 0.0081(5) 0.0623(2) 0.3448(5) 0.0692(19) Uani 0.491(10) 1 d . . P A 2
C3' C 0.0960(17) 0.0656(10) 0.5556(15) 0.055(4) Uani 0.491(10) 1 d D . P A 2
C5' C 0.167(2) 0.0830(10) 0.6729(16) 0.104(8) Uani 0.491(10) 1 d D . P A 2
H5'A H 0.1314 0.0568 0.7262 0.156 Uiso 0.491(10) 1 calc R U P A 2
H5'B H 0.2546 0.0715 0.6786 0.156 Uiso 0.491(10) 1 calc R U P A 2
H5'C H 0.1587 0.1315 0.6868 0.156 Uiso 0.491(10) 1 calc R U P A 2
S2 S 0.6315(6) 0.0541(3) 0.1586(5) 0.111(3) Uani 0.495(9) 1 d . . P B 1
C8 C 0.3812(14) 0.0566(7) 0.0292(12) 0.074(5) Uani 0.495(9) 1 d D U P B 1
C10 C 0.249(2) 0.0750(16) -0.021(3) 0.156(14) Uani 0.495(9) 1 d D U P B 1
H10A H 0.2200 0.0451 -0.0821 0.234 Uiso 0.495(9) 1 calc R U P B 1
H10B H 0.1957 0.0695 0.0338 0.234 Uiso 0.495(9) 1 calc R U P B 1
H10C H 0.2459 0.1222 -0.0452 0.234 Uiso 0.495(9) 1 calc R U P B 1
S2' S 0.3078(7) 0.0641(3) 0.0010(5) 0.100(2) Uani 0.505(9) 1 d . . P B 2
C8' C 0.4391(14) -0.0495(7) -0.1171(11) 0.073(4) Uani 0.505(9) 1 d D U P B 2
C10' C 0.692(3) 0.042(2) 0.179(3) 0.27(3) Uani 0.505(9) 1 d D U P B 2
H10G H 0.6937 0.0755 0.2366 0.404 Uiso 0.505(9) 1 d R U P B 2
H10H H 0.6992 -0.0037 0.2104 0.404 Uiso 0.505(9) 1 d R U P B 2
H10I H 0.7605 0.0501 0.1405 0.404 Uiso 0.505(9) 1 d R U P B 2
C1 C 0.1971(7) 0.1511(3) 0.4364(6) 0.0648(18) Uani 1 1 d . . . . .
C2 C 0.1183(7) 0.0915(3) 0.4616(5) 0.0681(18) Uani 1 1 d . U . . .
C4 C -0.0245(9) -0.0032(4) 0.4457(7) 0.103(3) Uani 1 1 d . U . . .
C6 C 0.4309(9) 0.1399(3) 0.1945(6) 0.072(2) Uani 1 1 d . . . . .
C7 C 0.4568(7) 0.0834(3) 0.1134(5) 0.081(2) Uani 1 1 d D . . . .
C9 C 0.4412(9) 0.0004(4) -0.0263(8) 0.121(4) Uani 1 1 d D U . . .
O1 O 0.1764(5) 0.1726(2) 0.3389(4) 0.0700(13) Uani 1 1 d . . . . .
O2 O 0.2737(5) 0.1735(2) 0.5158(4) 0.0846(16) Uani 1 1 d . . . . .
O3 O 0.3285(5) 0.1736(2) 0.1679(4) 0.0723(14) Uani 1 1 d . . . . .
O4 O 0.5106(6) 0.1477(3) 0.2800(5) 0.116(2) Uani 1 1 d . . . . .
O5 O 0.4014(7) 0.2500 0.7063(5) 0.091(2) Uani 1 2 d DS T P . .
N1 N 0.3024(10) 0.2500 0.8553(7) 0.090(3) Uani 1 2 d DS T P . .
C11 C 0.4222(15) 0.2500 0.9303(9) 0.143(6) Uani 1 2 d DS T P . .
H11A H 0.4068 0.2500 1.0047 0.214 Uiso 1 2 d R U P . .
H11B H 0.4695 0.2095 0.9183 0.214 Uiso 1 1 d R U . . .
C12 C 0.1826(12) 0.2500 0.8973(10) 0.117(5) Uani 1 2 d DS T P . .
H12A H 0.1148 0.2500 0.8349 0.176 Uiso 1 2 d R U P . .
H12B H 0.1768 0.2095 0.9411 0.176 Uiso 1 1 d R U . . .
C13 C 0.3013(11) 0.2500 0.7454(7) 0.083(3) Uani 1 2 d DS T P . .
H13A H 0.2241 0.2500 0.6973 0.099 Uiso 1 2 calc R U P . .
O6 O 0.5414(6) 0.1764(3) 0.5682(5) 0.1026(19) Uani 1 1 d D . . . .
N2 N 0.6225(14) 0.0710(7) 0.6131(13) 0.218(6) Uani 1 1 d D U . . .
C14 C 0.719(3) 0.0781(14) 0.534(2) 0.372(15) Uani 1 1 d D U . . .
H14A H 0.7685 0.0367 0.5372 0.559 Uiso 1 1 calc R U . . .
H14B H 0.6744 0.0851 0.4602 0.559 Uiso 1 1 calc R U . . .
H14C H 0.7731 0.1169 0.5563 0.559 Uiso 1 1 calc R U . . .
C15 C 0.629(2) 0.0045(12) 0.667(2) 0.346(14) Uani 1 1 d D U . . .
H15A H 0.6963 -0.0221 0.6450 0.519 Uiso 1 1 calc R U . . .
H15B H 0.6460 0.0108 0.7452 0.519 Uiso 1 1 calc R U . . .
H15C H 0.5507 -0.0194 0.6452 0.519 Uiso 1 1 calc R U . . .
C16 C 0.5525(12) 0.1267(7) 0.6115(11) 0.158(5) Uani 1 1 d D U . . .
H16A H 0.4968 0.1229 0.6609 0.190 Uiso 1 1 calc R U . . .
O1W O 0.4248(5) 0.2500 0.3755(4) 0.0493(14) Uani 1 2 d S T P . .
H1WA H 0.4965 0.2178 0.3425 0.059 Uiso 0.5 1 d R U P . .
H1WB H 0.4602 0.2100 0.4087 0.059 Uiso 0.5 1 d R U P . .
O2W O 0.0871(7) 0.2500 0.1418(5) 0.088(2) Uani 1 2 d S T P . .
H2WA H 0.0621 0.2117 0.1118 0.106 Uiso 0.5 1 d R U P . .
H2WB H 0.0165 0.2500 0.1638 0.106 Uiso 1 2 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O2W 2.052(8) . ?
Mg1 O1 2.069(4) . ?
Mg1 O1 2.069(4) 4_565 ?
Mg1 O3 2.075(4) . ?
Mg1 O3 2.075(4) 4_565 ?
Mg1 O1W 2.161(6) . ?
Mg1 Mg2 3.599(4) . ?
Mg2 O2 2.025(5) 4_565 ?
Mg2 O2 2.025(5) . ?
Mg2 O6 2.034(6) . ?
Mg2 O6 2.034(6) 4_565 ?
Mg2 O5 2.053(6) . ?
Mg2 O1W 2.074(5) . ?
S1 C2 1.795(8) . ?
S1 C4 1.842(10) 3_556 ?
C3 C2 1.324(18) . ?
C3 C4 1.358(17) . ?
C3 C5 1.54(2) . ?
S1' C2 1.784(9) . ?
S1' C4 1.850(9) . ?
C3' C2 1.321(18) . ?
C3' C4 1.430(17) 3_556 ?
C3' C5' 1.55(2) . ?
S2 C7 1.947(9) . ?
S2 C9 1.980(10) 3_655 ?
C8 C7 1.306(14) . ?
C8 C9 1.490(12) . ?
C8 C10 1.49(2) . ?
S2' C9 1.965(9) . ?
S2' C7 1.958(10) . ?
C8' C7 1.291(13) 3_655 ?
C8' C9 1.473(12) . ?
C8' C10' 1.48(2) 3_655 ?
C10' C8' 1.48(2) 3_655 ?
C1 O2 1.239(8) . ?
C1 O1 1.252(8) . ?
C1 C2 1.495(8) . ?
C4 C4 1.352(18) 3_556 ?
C4 C3' 1.430(17) 3_556 ?
C4 S1 1.842(10) 3_556 ?
C6 O4 1.242(9) . ?
C6 O3 1.271(9) . ?
C6 C7 1.539(8) . ?
C7 C8' 1.291(13) 3_655 ?
C9 C9 1.31(2) 3_655 ?
C9 S2 1.980(10) 3_655 ?
O5 C13 1.257(10) . ?
N1 C13 1.350(10) . ?
N1 C11 1.446(13) . ?
N1 C12 1.471(11) . ?
O6 C16 1.095(11) . ?
N2 C16 1.311(13) . ?
N2 C15 1.440(16) . ?
N2 C14 1.547(16) . ?

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
O2W Mg1 O1 88.1(2) . . ?
O2W Mg1 O1 88.1(2) . 4_565 ?
O1 Mg1 O1 92.6(2) . 4_565 ?
O2W Mg1 O3 91.4(2) . . ?
O1 Mg1 O3 88.34(16) . . ?
O1 Mg1 O3 178.97(19) 4_565 . ?
O2W Mg1 O3 91.4(2) . 4_565 ?
O1 Mg1 O3 178.97(19) . 4_565 ?
O1 Mg1 O3 88.34(16) 4_565 4_565 ?
O3 Mg1 O3 90.7(2) . 4_565 ?
O2W Mg1 O1W 179.2(2) . . ?
O1 Mg1 O1W 91.30(19) . . ?
O1 Mg1 O1W 91.30(19) 4_565 . ?
O3 Mg1 O1W 89.15(19) . . ?
O3 Mg1 O1W 89.15(19) 4_565 . ?
O2W Mg1 Mg2 148.08(19) . . ?
O1 Mg1 Mg2 70.31(15) . . ?
O1 Mg1 Mg2 70.31(15) 4_565 . ?
O3 Mg1 Mg2 110.47(17) . . ?
O3 Mg1 Mg2 110.47(17) 4_565 . ?
O1W Mg1 Mg2 31.07(13) . . ?
O2 Mg2 O2 93.8(3) 4_565 . ?
O2 Mg2 O6 177.4(3) 4_565 . ?
O2 Mg2 O6 88.7(2) . . ?
O2 Mg2 O6 88.7(2) 4_565 4_565 ?
O2 Mg2 O6 177.4(3) . 4_565 ?
O6 Mg2 O6 88.9(4) . 4_565 ?
O2 Mg2 O5 90.7(2) 4_565 . ?
O2 Mg2 O5 90.7(2) . . ?
O6 Mg2 O5 88.2(2) . . ?
O6 Mg2 O5 88.2(2) 4_565 . ?
O2 Mg2 O1W 92.8(2) 4_565 . ?
O2 Mg2 O1W 92.8(2) . . ?
O6 Mg2 O1W 88.1(2) . . ?
O6 Mg2 O1W 88.1(2) 4_565 . ?
O5 Mg2 O1W 174.9(3) . . ?
O2 Mg2 Mg1 70.96(16) 4_565 . ?
O2 Mg2 Mg1 70.96(16) . . ?
O6 Mg2 Mg1 110.86(19) . . ?
O6 Mg2 Mg1 110.86(19) 4_565 . ?
O5 Mg2 Mg1 152.5(2) . . ?
O1W Mg2 Mg1 32.54(17) . . ?
C2 S1 C4 81.6(4) . 3_556 ?
C2 C3 C4 124.7(14) . . ?
C2 C3 C5 123.7(13) . . ?
C4 C3 C5 110.6(14) . . ?
C2 S1' C4 81.6(4) . . ?
C2 C3' C4 119.5(13) . 3_556 ?
C2 C3' C5' 126.8(14) . . ?
C4 C3' C5' 111.6(14) 3_556 . ?
C7 S2 C9 72.6(4) . 3_655 ?
C7 C8 C9 113.1(11) . . ?
C7 C8 C10 130.3(16) . . ?
C9 C8 C10 116.5(17) . . ?
C9 S2' C7 73.1(4) . . ?
C7 C8' C9 114.2(11) 3_655 . ?
C7 C8' C10' 144(2) 3_655 3_655 ?
C9 C8' C10' 102.0(19) . 3_655 ?
O2 C1 O1 128.3(6) . . ?
O2 C1 C2 115.3(6) . . ?
O1 C1 C2 116.3(6) . . ?
C3 C2 C1 135.6(9) . . ?
C3' C2 C1 132.2(9) . . ?
C3' C2 S1' 112.8(8) . . ?
C1 C2 S1' 113.4(5) . . ?
C3 C2 S1 109.4(9) . . ?
C1 C2 S1 113.4(5) . . ?
C4 C4 C3 100.2(12) 3_556 . ?
C4 C4 C3' 101.6(10) 3_556 3_556 ?
C4 C4 S1 121.3(7) 3_556 3_556 ?
C3 C4 S1 138.5(11) . 3_556 ?
C4 C4 S1' 121.0(7) 3_556 . ?
C3' C4 S1' 137.4(10) 3_556 . ?
O4 C6 O3 126.3(6) . . ?
O4 C6 C7 117.3(7) . . ?
O3 C6 C7 116.4(7) . . ?
C8 C7 C6 129.6(8) . . ?
C8' C7 C6 126.4(8) 3_655 . ?
C8 C7 S2 123.0(6) . . ?
C6 C7 S2 107.4(5) . . ?
C8' C7 S2' 121.6(6) 3_655 . ?
C6 C7 S2' 111.9(5) . . ?
C9 C9 C8' 104.4(8) 3_655 . ?
C9 C9 C8 104.0(9) 3_655 . ?
C9 C9 S2' 126.3(6) 3_655 . ?
C8' C9 S2' 128.8(9) . . ?
C9 C9 S2 127.1(6) 3_655 3_655 ?
C8 C9 S2 128.7(9) . 3_655 ?
C1 O1 Mg1 134.5(4) . . ?
C1 O2 Mg2 135.9(4) . . ?
C6 O3 Mg1 129.4(4) . . ?
C13 O5 Mg2 123.3(7) . . ?
C13 N1 C11 119.1(9) . . ?
C13 N1 C12 120.0(10) . . ?
C11 N1 C12 120.9(9) . . ?
O5 C13 N1 121.9(10) . . ?
C16 O6 Mg2 135.3(8) . . ?
C16 N2 C15 136.2(18) . . ?
C16 N2 C14 111.4(15) . . ?
C15 N2 C14 112.3(18) . . ?
O6 C16 N2 137.7(14) . . ?
Mg2 O1W Mg1 116.4(3) . . ?

_refine_diff_density_max         0.761
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.080



####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2013283'
loop_
_audit_author_name
_audit_author_address
'Li-Bo Yang'
;Yunnan Normal University
China
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
# start Validation Reply Form: one Alert B issue

_vrf_PLAT090_Ca                  
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........ 5.00 Note

RESPONSE: Because these crystals diffracted very weakly and no 
significant diffraction was observed at high degree. This poor 
diffraction results in poor data over parameters ratio.
;

# end Validation Reply Form

_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            'C13 H13 Ca N O5 S2'
_chemical_formula_weight         367.44

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           26
_space_group_name_H-M_alt        'P m c 21'
_space_group_name_Hall           'P 2c -2'

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

_cell_length_a                   22.642(3)
_cell_length_b                   9.7853(12)
_cell_length_c                   6.8909(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1526.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4329
_cell_measurement_theta_min      2.267
_cell_measurement_theta_max      29.613

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.706
_shelx_estimated_absorpt_T_min   0.843
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6041
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11175
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         0.899
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_full        24.991
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2738
_reflns_number_gt                2641
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.825
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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       'Bruker APEX-II CCD'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.0600P)²+1.5103P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.10(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2738
_refine_ls_number_parameters     303
_refine_ls_number_restraints     359
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1092
_refine_ls_wR_factor_gt          0.1070
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.120
_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
Ca1 Ca 0.5000 0.95080(12) 0.0227(2) 0.0132(3) Uani 1 2 d S T P A .
Ca2 Ca 1.0000 0.54538(11) 0.74865(19) 0.0110(3) Uani 1 2 d S T P A .
C1 C 0.5968(2) 0.8438(5) 0.2328(9) 0.0208(12) Uani 1 1 d . . . . .
S1 S 0.67934(9) 0.8977(2) 0.5144(3) 0.0287(6) Uani 0.802(6) 1 d D U P A 1
S2 S 0.80991(9) 0.8301(2) 0.6370(4) 0.0266(6) Uani 0.802(6) 1 d D U P A 1
C2 C 0.6573(2) 0.8129(6) 0.2991(9) 0.0262(12) Uani 0.802(6) 1 d D U P A 1
C3 C 0.7004(3) 0.7364(8) 0.2205(13) 0.0244(16) Uani 0.802(6) 1 d D U P A 1
C4 C 0.7533(3) 0.7452(10) 0.3366(14) 0.025(2) Uani 0.802(6) 1 d D U P A 1
C5 C 0.7479(3) 0.8262(9) 0.4965(14) 0.0248(19) Uani 0.802(6) 1 d D U P A 1
C6 C 0.8110(3) 0.6857(9) 0.3216(12) 0.0294(18) Uani 0.802(6) 1 d D U P A 1
C7 C 0.8466(2) 0.7185(6) 0.4723(8) 0.0263(13) Uani 0.802(6) 1 d D U P A 1
C8 C 0.6955(5) 0.6563(15) 0.0326(19) 0.062(4) Uani 0.802(6) 1 d D U P A 1
H8A H 0.7321 0.6102 0.0077 0.093 Uiso 0.802(6) 1 calc R U P A 1
H8B H 0.6643 0.5903 0.0437 0.093 Uiso 0.802(6) 1 calc R U P A 1
H8C H 0.6870 0.7177 -0.0723 0.093 Uiso 0.802(6) 1 calc R U P A 1
C9 C 0.8278(6) 0.5865(15) 0.1585(19) 0.066(5) Uani 0.802(6) 1 d D U P A 1
H9A H 0.7957 0.5792 0.0683 0.099 Uiso 0.802(6) 1 calc R U P A 1
H9B H 0.8622 0.6200 0.0924 0.099 Uiso 0.802(6) 1 calc R U P A 1
H9C H 0.8361 0.4982 0.2127 0.099 Uiso 0.802(6) 1 calc R U P A 1
S1' S 0.6973(4) 0.6955(12) 0.113(3) 0.044(3) Uani 0.198(6) 1 d D U P A 2
S2' S 0.8295(5) 0.6324(14) 0.234(2) 0.049(4) Uani 0.198(6) 1 d D U P A 2
C2' C 0.6573(2) 0.8129(6) 0.2991(9) 0.0262(12) Uani 0.198(6) 1 d D U P A 2
C3' C 0.6981(11) 0.845(4) 0.423(5) 0.041(7) Uani 0.198(6) 1 d D U P A 2
C4' C 0.7522(13) 0.795(4) 0.434(6) 0.028(9) Uani 0.198(6) 1 d D U P A 2
C5' C 0.7588(10) 0.715(4) 0.285(5) 0.024(9) Uani 0.198(6) 1 d D U P A 2
C6' C 0.8035(10) 0.797(4) 0.525(6) 0.045(7) Uani 0.198(6) 1 d D U P A 2
C7' C 0.8466(2) 0.7185(6) 0.4723(8) 0.0263(13) Uani 0.198(6) 1 d D U P A 2
C8' C 0.677(2) 0.943(6) 0.578(8) 0.081(19) Uani 0.198(6) 1 d D U P A 2
H8'A H 0.7083 0.9632 0.6651 0.122 Uiso 0.198(6) 1 calc R U P A 2
H8'B H 0.6628 1.0254 0.5180 0.122 Uiso 0.198(6) 1 calc R U P A 2
H8'C H 0.6447 0.9009 0.6483 0.122 Uiso 0.198(6) 1 calc R U P A 2
C9' C 0.8129(17) 0.861(5) 0.723(6) 0.041(10) Uani 0.198(6) 1 d D U P A 2
H9'A H 0.7799 0.9178 0.7553 0.061 Uiso 0.198(6) 1 calc R U P A 2
H9'B H 0.8167 0.7897 0.8188 0.061 Uiso 0.198(6) 1 calc R U P A 2
H9'C H 0.8483 0.9148 0.7219 0.061 Uiso 0.198(6) 1 calc R U P A 2
O1 O 0.57604(16) 0.7856(4) 0.0862(6) 0.0290(10) Uani 1 1 d . . . . .
O2 O 0.56801(15) 0.9336(4) 0.3264(6) 0.0215(9) Uani 1 1 d . . . . .
O3 O 0.93367(15) 0.5834(4) 0.4394(6) 0.0216(8) Uani 1 1 d . . . . .
O4 O 0.92448(17) 0.7150(4) 0.6969(6) 0.0291(10) Uani 1 1 d . . . . .
C10 C 0.9059(2) 0.6713(5) 0.5385(9) 0.0221(12) Uani 1 1 d . . . . .
O5 O 0.5000 0.8302(5) -0.2919(7) 0.0167(11) Uani 1 2 d S T P . .
C2A C 0.5759(7) 0.5407(11) -0.482(2) 0.059(5) Uani 0.5 1 d . U P A .
H2AA H 0.6112 0.5941 -0.4670 0.089 Uiso 0.5 1 calc R U P . .
H2AB H 0.5752 0.4695 -0.3864 0.089 Uiso 0.5 1 calc R U P . .
H2AC H 0.5752 0.5009 -0.6095 0.089 Uiso 0.5 1 calc R U P . .
C3A C 0.5371(5) 0.7434(10) -0.3299(16) 0.021(2) Uani 0.5 1 d . . P A .
H3AA H 0.5741 0.7539 -0.2732 0.025 Uiso 0.5 1 calc R U P . .
O6 O 1.0000 0.6619(4) 1.0612(7) 0.0173(11) Uani 1 2 d S T P . .
N1B N 1.0000 0.8908(7) 1.0944(13) 0.046(2) Uani 1 2 d S T P . .
C2B C 1.0319(8) 1.0205(13) 1.110(2) 0.072(6) Uani 0.5 1 d . U P A .
H2BA H 1.0736 1.0039 1.1087 0.108 Uiso 0.5 1 d R U P . .
H2BB H 1.0212 1.0776 1.0032 0.108 Uiso 0.5 1 d R U P . .
H2BC H 1.0212 1.0644 1.2300 0.108 Uiso 0.5 1 d R U P . .
C3B C 1.0247(5) 0.7722(11) 1.0811(15) 0.024(2) Uani 0.5 1 d . . P A .
H3BA H 1.0657 0.7705 1.0872 0.028 Uiso 0.5 1 calc R U P . .
C1B C 1.0689(7) 0.8981(15) 1.096(3) 0.058(4) Uani 0.5 1 d . . P A .
H1BA H 1.0812 0.9918 1.1065 0.087 Uiso 0.5 1 calc R U P . .
H1BB H 1.0839 0.8474 1.2048 0.087 Uiso 0.5 1 calc R U P . .
H1BC H 1.0841 0.8598 0.9779 0.087 Uiso 0.5 1 calc R U P . .
N1A N 0.5286(3) 0.6210(7) -0.4594(16) 0.078(3) Uani 0.5 1 d . . P . .
C1A C 0.5286(3) 0.6210(7) -0.4594(16) 0.078(3) Uani 0.5 1 d . . P . .
H1AA H 0.5471 0.5474 -0.5360 0.116 Uiso 0.5 1 d R U P . .
H1AB H 0.5471 0.7065 -0.5099 0.116 Uiso 0.5 1 d R U P . .
H1AC H 0.5471 0.6110 -0.3272 0.116 Uiso 0.5 1 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O2 2.341(4) 2_674 ?
Ca1 O2 2.341(4) 3_574 ?
Ca1 O1 2.402(4) 4_655 ?
Ca1 O1 2.402(4) . ?
Ca1 O5 2.468(5) . ?
Ca1 O5 2.495(5) 2_675 ?
Ca1 O2 2.604(4) . ?
Ca1 O2 2.604(4) 4_655 ?
Ca1 C1 2.827(5) 4_655 ?
Ca1 C1 2.827(5) . ?
Ca1 Ca1 3.5775(8) 2_674 ?
Ca1 Ca1 3.5775(8) 2_675 ?
Ca2 O3 2.361(4) 2_765 ?
Ca2 O3 2.361(4) 3_565 ?
Ca2 O6 2.405(5) 2_764 ?
Ca2 O4 2.410(4) . ?
Ca2 O4 2.410(4) 4_755 ?
Ca2 O6 2.437(5) . ?
Ca2 O3 2.633(4) . ?
Ca2 O3 2.633(4) 4_755 ?
Ca2 C10 2.856(5) . ?
Ca2 C10 2.856(5) 4_755 ?
Ca2 Ca2 3.5581(7) 2_764 ?
Ca2 Ca2 3.5581(7) 2_765 ?
C1 O1 1.252(7) . ?
C1 O2 1.270(6) . ?
C1 C2 1.475(7) . ?
C1 C2' 1.475(7) . ?
S1 C5 1.707(7) . ?
S1 C2 1.771(6) . ?
S2 C5 1.706(8) . ?
S2 C7 1.781(6) . ?
C2 C3 1.344(9) . ?
C3 C4 1.443(10) . ?
C3 C8 1.517(12) . ?
C4 C5 1.363(11) . ?
C4 C6 1.435(10) . ?
C6 C7 1.354(9) . ?
C6 C9 1.533(11) . ?
C7 C10 1.491(7) . ?
S1' C5' 1.84(2) . ?
S1' C2' 1.946(16) . ?
S2' C5' 1.83(2) . ?
S2' C7' 1.887(17) . ?
C2' C3' 1.30(2) . ?
C3' C4' 1.32(2) . ?
C3' C8' 1.51(3) . ?
C4' C5' 1.30(2) . ?
C4' C6' 1.32(2) . ?
C6' C7' 1.30(2) . ?
C6' C9' 1.52(2) . ?
C7' C10 1.491(7) . ?
O2 Ca1 2.341(4) 2_675 ?
O3 C10 1.266(7) . ?
O3 Ca2 2.360(4) 2_764 ?
O4 C10 1.246(7) . ?
O5 C3A 1.223(11) 4_655 ?
O5 C3A 1.223(11) . ?
O5 Ca1 2.495(5) 2_674 ?
C2A N1A 1.337(15) . ?
C3A N1A 1.506(14) . ?
O6 C3B 1.223(11) . ?
O6 C3B 1.223(11) 4_755 ?
O6 Ca2 2.405(5) 2_765 ?
N1B C3B 1.291(13) 4_755 ?
N1B C3B 1.291(13) . ?
N1B C2B 1.464(14) . ?
N1B C2B 1.464(14) 4_755 ?
N1B C1B 1.563(15) . ?
N1B C1B 1.563(15) 4_755 ?
N1A N1A 1.297(15) 4_655 ?
N1A C1A 1.297(15) 4_655 ?

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 Ca1 O2 82.27(19) 2_674 3_574 ?
O2 Ca1 O1 87.66(14) 2_674 4_655 ?
O2 Ca1 O1 154.43(15) 3_574 4_655 ?
O2 Ca1 O1 154.43(15) 2_674 . ?
O2 Ca1 O1 87.66(14) 3_574 . ?
O1 Ca1 O1 91.6(2) 4_655 . ?
O2 Ca1 O5 73.96(13) 2_674 . ?
O2 Ca1 O5 73.96(13) 3_574 . ?
O1 Ca1 O5 80.69(13) 4_655 . ?
O1 Ca1 O5 80.69(13) . . ?
O2 Ca1 O5 83.15(13) 2_674 2_675 ?
O2 Ca1 O5 83.15(13) 3_574 2_675 ?
O1 Ca1 O5 119.00(13) 4_655 2_675 ?
O1 Ca1 O5 119.00(13) . 2_675 ?
O5 Ca1 O5 149.37(18) . 2_675 ?
O2 Ca1 O2 152.20(11) 2_674 . ?
O2 Ca1 O2 96.12(13) 3_574 . ?
O1 Ca1 O2 103.52(14) 4_655 . ?
O1 Ca1 O2 52.14(13) . . ?
O5 Ca1 O2 132.46(11) . . ?
O5 Ca1 O2 69.13(12) 2_675 . ?
O2 Ca1 O2 96.12(13) 2_674 4_655 ?
O2 Ca1 O2 152.20(11) 3_574 4_655 ?
O1 Ca1 O2 52.14(13) 4_655 4_655 ?
O1 Ca1 O2 103.52(14) . 4_655 ?
O5 Ca1 O2 132.46(11) . 4_655 ?
O5 Ca1 O2 69.13(12) 2_675 4_655 ?
O2 Ca1 O2 72.50(17) . 4_655 ?
O2 Ca1 C1 87.99(14) 2_674 4_655 ?
O2 Ca1 C1 169.93(15) 3_574 4_655 ?
O1 Ca1 C1 26.11(15) 4_655 4_655 ?
O1 Ca1 C1 102.30(16) . 4_655 ?
O5 Ca1 C1 105.83(13) . 4_655 ?
O5 Ca1 C1 93.19(13) 2_675 4_655 ?
O2 Ca1 C1 91.30(15) . 4_655 ?
O2 Ca1 C1 26.64(14) 4_655 4_655 ?
O2 Ca1 C1 169.93(15) 2_674 . ?
O2 Ca1 C1 87.99(14) 3_574 . ?
O1 Ca1 C1 102.30(16) 4_655 . ?
O1 Ca1 C1 26.10(15) . . ?
O5 Ca1 C1 105.83(13) . . ?
O5 Ca1 C1 93.19(13) 2_675 . ?
O2 Ca1 C1 26.64(14) . . ?
O2 Ca1 C1 91.30(15) 4_655 . ?
C1 Ca1 C1 101.6(2) 4_655 . ?
O2 Ca1 Ca1 46.65(10) 2_674 2_674 ?
O2 Ca1 Ca1 46.65(10) 3_574 2_674 ?
O1 Ca1 Ca1 110.89(11) 4_655 2_674 ?
O1 Ca1 Ca1 110.89(11) . 2_674 ?
O5 Ca1 Ca1 44.17(11) . 2_674 ?
O5 Ca1 Ca1 105.20(13) 2_675 2_674 ?
O2 Ca1 Ca1 142.34(9) . 2_674 ?
O2 Ca1 Ca1 142.34(9) 4_655 2_674 ?
C1 Ca1 Ca1 126.36(12) 4_655 2_674 ?
C1 Ca1 Ca1 126.36(12) . 2_674 ?
O2 Ca1 Ca1 115.23(11) 2_674 2_675 ?
O2 Ca1 Ca1 115.23(11) 3_574 2_675 ?
O1 Ca1 Ca1 90.33(11) 4_655 2_675 ?
O1 Ca1 Ca1 90.33(11) . 2_675 ?
O5 Ca1 Ca1 167.06(13) . 2_675 ?
O5 Ca1 Ca1 43.58(12) 2_675 2_675 ?
O2 Ca1 Ca1 40.82(8) . 2_675 ?
O2 Ca1 Ca1 40.82(8) 4_655 2_675 ?
C1 Ca1 Ca1 66.83(12) 4_655 2_675 ?
C1 Ca1 Ca1 66.83(12) . 2_675 ?
Ca1 Ca1 Ca1 148.77(7) 2_674 2_675 ?
O3 Ca2 O3 79.02(19) 2_765 3_565 ?
O3 Ca2 O6 81.30(14) 2_765 2_764 ?
O3 Ca2 O6 81.30(14) 3_565 2_764 ?
O3 Ca2 O4 154.37(15) 2_765 . ?
O3 Ca2 O4 89.93(14) 3_565 . ?
O6 Ca2 O4 120.11(13) 2_764 . ?
O3 Ca2 O4 89.93(14) 2_765 4_755 ?
O3 Ca2 O4 154.37(15) 3_565 4_755 ?
O6 Ca2 O4 120.11(12) 2_764 4_755 ?
O4 Ca2 O4 90.4(2) . 4_755 ?
O3 Ca2 O6 75.98(12) 2_765 . ?
O3 Ca2 O6 75.98(12) 3_565 . ?
O6 Ca2 O6 150.39(17) 2_764 . ?
O4 Ca2 O6 78.95(12) . . ?
O4 Ca2 O6 78.95(12) 4_755 . ?
O3 Ca2 O3 152.74(11) 2_765 . ?
O3 Ca2 O3 99.40(13) 3_565 . ?
O6 Ca2 O3 71.61(13) 2_764 . ?
O4 Ca2 O3 51.56(12) . . ?
O4 Ca2 O3 100.82(14) 4_755 . ?
O6 Ca2 O3 130.46(11) . . ?
O3 Ca2 O3 99.40(13) 2_765 4_755 ?
O3 Ca2 O3 152.74(11) 3_565 4_755 ?
O6 Ca2 O3 71.61(13) 2_764 4_755 ?
O4 Ca2 O3 100.82(14) . 4_755 ?
O4 Ca2 O3 51.56(12) 4_755 4_755 ?
O6 Ca2 O3 130.46(11) . 4_755 ?
O3 Ca2 O3 69.54(16) . 4_755 ?
O3 Ca2 C10 170.91(14) 2_765 . ?
O3 Ca2 C10 92.17(15) 3_565 . ?
O6 Ca2 C10 95.25(14) 2_764 . ?
O4 Ca2 C10 25.62(15) . . ?
O4 Ca2 C10 99.05(16) 4_755 . ?
O6 Ca2 C10 104.25(14) . . ?
O3 Ca2 C10 26.26(14) . . ?
O3 Ca2 C10 87.39(14) 4_755 . ?
O3 Ca2 C10 92.17(15) 2_765 4_755 ?
O3 Ca2 C10 170.91(14) 3_565 4_755 ?
O6 Ca2 C10 95.25(14) 2_764 4_755 ?
O4 Ca2 C10 99.05(16) . 4_755 ?
O4 Ca2 C10 25.62(15) 4_755 4_755 ?
O6 Ca2 C10 104.25(14) . 4_755 ?
O3 Ca2 C10 87.39(14) . 4_755 ?
O3 Ca2 C10 26.26(14) 4_755 4_755 ?
C10 Ca2 C10 96.5(2) . 4_755 ?
O3 Ca2 Ca2 113.96(10) 2_765 2_764 ?
O3 Ca2 Ca2 113.96(10) 3_565 2_764 ?
O6 Ca2 Ca2 43.06(12) 2_764 2_764 ?
O4 Ca2 Ca2 91.65(10) . 2_764 ?
O4 Ca2 Ca2 91.65(10) 4_755 2_764 ?
O6 Ca2 Ca2 166.55(12) . 2_764 ?
O3 Ca2 Ca2 41.56(8) . 2_764 ?
O3 Ca2 Ca2 41.56(8) 4_755 2_764 ?
C10 Ca2 Ca2 67.46(12) . 2_764 ?
C10 Ca2 Ca2 67.46(12) 4_755 2_764 ?
O3 Ca2 Ca2 47.74(10) 2_765 2_765 ?
O3 Ca2 Ca2 47.74(10) 3_565 2_765 ?
O6 Ca2 Ca2 108.03(13) 2_764 2_765 ?
O4 Ca2 Ca2 108.37(11) . 2_765 ?
O4 Ca2 Ca2 108.37(11) 4_755 2_765 ?
O6 Ca2 Ca2 42.36(11) . 2_765 ?
O3 Ca2 Ca2 144.97(8) . 2_765 ?
O3 Ca2 Ca2 144.97(8) 4_755 2_765 ?
C10 Ca2 Ca2 126.77(12) . 2_765 ?
C10 Ca2 Ca2 126.77(12) 4_755 2_765 ?
Ca2 Ca2 Ca2 151.09(7) 2_764 2_765 ?
O1 C1 O2 122.2(5) . . ?
O1 C1 C2 120.3(5) . . ?
O2 C1 C2 117.4(5) . . ?
O1 C1 C2' 120.3(5) . . ?
O2 C1 C2' 117.4(5) . . ?
O1 C1 Ca1 57.6(3) . . ?
O2 C1 Ca1 66.8(3) . . ?
C2 C1 Ca1 162.6(4) . . ?
C2' C1 Ca1 162.6(4) . . ?
C5 S1 C2 90.2(4) . . ?
C5 S2 C7 90.5(4) . . ?
C3 C2 C1 131.5(6) . . ?
C3 C2 S1 113.2(5) . . ?
C1 C2 S1 115.2(4) . . ?
C2 C3 C4 110.2(8) . . ?
C2 C3 C8 125.4(8) . . ?
C4 C3 C8 124.3(8) . . ?
C5 C4 C6 112.1(7) . . ?
C5 C4 C3 114.1(7) . . ?
C6 C4 C3 133.8(9) . . ?
C4 C5 S2 113.5(6) . . ?
C4 C5 S1 112.2(6) . . ?
S2 C5 S1 134.3(6) . . ?
C7 C6 C4 113.0(8) . . ?
C7 C6 C9 124.4(7) . . ?
C4 C6 C9 122.4(8) . . ?
C6 C7 C10 134.2(6) . . ?
C6 C7 S2 110.9(5) . . ?
C10 C7 S2 114.5(4) . . ?
C5' S1' C2' 82.3(12) . . ?
C5' S2' C7' 79.2(13) . . ?
C3' C2' C1 144.7(16) . . ?
C3' C2' S1' 104.1(17) . . ?
C1 C2' S1' 110.5(6) . . ?
C2' C3' C4' 127(3) . . ?
C2' C3' C8' 113(3) . . ?
C4' C3' C8' 120(3) . . ?
C5' C4' C6' 107(3) . . ?
C5' C4' C3' 107(3) . . ?
C6' C4' C3' 147(3) . . ?
C4' C5' S2' 121(2) . . ?
C4' C5' S1' 119.1(19) . . ?
S2' C5' S1' 119(2) . . ?
C7' C6' C4' 121(3) . . ?
C7' C6' C9' 113(3) . . ?
C4' C6' C9' 124(3) . . ?
C6' C7' C10 140.9(18) . . ?
C6' C7' S2' 110.8(18) . . ?
C10 C7' S2' 108.2(5) . . ?
C1 O1 Ca1 96.3(3) . . ?
C1 O2 Ca1 164.9(3) . 2_675 ?
C1 O2 Ca1 86.5(3) . . ?
Ca1 O2 Ca1 92.53(12) 2_675 . ?
C10 O3 Ca2 168.4(3) . 2_764 ?
C10 O3 Ca2 86.7(3) . . ?
Ca2 O3 Ca2 90.71(11) 2_764 . ?
C10 O4 Ca2 97.6(3) . . ?
O4 C10 O3 122.6(5) . . ?
O4 C10 C7 117.8(5) . . ?
O3 C10 C7 119.5(5) . . ?
O4 C10 C7' 117.8(5) . . ?
O3 C10 C7' 119.5(5) . . ?
O4 C10 Ca2 56.8(3) . . ?
O3 C10 Ca2 67.0(3) . . ?
C7 C10 Ca2 163.9(4) . . ?
C7' C10 Ca2 163.9(4) . . ?
C3A O5 C3A 86.7(11) 4_655 . ?
C3A O5 Ca1 121.3(6) 4_655 . ?
C3A O5 Ca1 121.3(6) . . ?
C3A O5 Ca1 119.2(5) 4_655 2_674 ?
C3A O5 Ca1 119.2(5) . 2_674 ?
Ca1 O5 Ca1 92.25(15) . 2_674 ?
O5 C3A N1A 126.3(9) . . ?
C3B O6 C3B 54.4(11) . 4_755 ?
C3B O6 Ca2 133.2(6) . 2_765 ?
C3B O6 Ca2 133.2(6) 4_755 2_765 ?
C3B O6 Ca2 120.8(6) . . ?
C3B O6 Ca2 120.8(6) 4_755 . ?
Ca2 O6 Ca2 94.58(15) 2_765 . ?
C3B N1B C3B 51.3(10) 4_755 . ?
C3B N1B C2B 176.2(10) 4_755 . ?
C3B N1B C2B 124.8(8) . . ?
C3B N1B C2B 124.8(8) 4_755 4_755 ?
C3B N1B C2B 176.2(10) . 4_755 ?
C2B N1B C2B 59.0(15) . 4_755 ?
C3B N1B C1B 118.4(9) 4_755 . ?
C3B N1B C1B 67.0(7) . . ?
C2B N1B C1B 57.8(9) . . ?
C2B N1B C1B 116.8(11) 4_755 . ?
C3B N1B C1B 67.0(7) 4_755 4_755 ?
C3B N1B C1B 118.4(9) . 4_755 ?
C2B N1B C1B 116.8(10) . 4_755 ?
C2B N1B C1B 57.8(9) 4_755 4_755 ?
C1B N1B C1B 174.6(13) . 4_755 ?
O6 C3B N1B 127.0(10) . . ?
N1A N1A C1A 0.0(13) 4_655 4_655 ?
N1A N1A C2A 143.2(8) 4_655 . ?
C1A N1A C2A 143.2(8) 4_655 . ?
N1A N1A C3A 97.3(5) 4_655 . ?
C1A N1A C3A 97.3(5) 4_655 . ?
C2A N1A C3A 115.8(11) . . ?

_refine_diff_density_max         0.458
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2013284'
loop_
_audit_author_name
_audit_author_address
'Li-Bo Yang'
;Yunnan Normal University
China
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2020-07-31 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            'C13 H13 N O5 S2 Sr'
_chemical_formula_weight         414.98

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

_cell_length_a                   7.3261(15)
_cell_length_b                   22.720(5)
_cell_length_c                   9.936(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1653.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1873
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      26.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    3.532
_shelx_estimated_absorpt_T_min   0.438
_shelx_estimated_absorpt_T_max   0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4420
_exptl_absorpt_correction_T_max  0.5218
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12647
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.382
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1665
_reflns_number_gt                1465
_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       'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0359P)²+15.3370P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0087(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1665
_refine_ls_number_parameters     141
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1679
_refine_ls_wR_factor_gt          0.1625
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_restrained_S_all      1.285
_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
Sr1 Sr 0.11481(11) 0.7500 0.29954(9) 0.0271(4) Uani 1 2 d S T P . .
C3 C -0.159(3) 0.5523(9) -0.038(2) 0.070(8) Uani 0.509(14) 1 d . . P A 1
C5 C -0.314(4) 0.5601(10) -0.134(3) 0.082(7) Uani 0.509(14) 1 d . U P A 1
H5A H -0.3298 0.5247 -0.1857 0.123 Uiso 0.509(14) 1 calc R U P A 1
H5B H -0.4236 0.5682 -0.0845 0.123 Uiso 0.509(14) 1 calc R U P A 1
H5C H -0.2882 0.5923 -0.1936 0.123 Uiso 0.509(14) 1 calc R U P A 1
S1 S 0.1098(8) 0.5785(2) 0.1272(7) 0.065(3) Uani 0.509(14) 1 d . . P A 1
C3' C 0.031(3) 0.5544(11) 0.090(2) 0.075(6) Uani 0.491(14) 1 d . U P A 2
C5' C 0.152(4) 0.5705(11) 0.211(3) 0.092(8) Uani 0.491(14) 1 d . U P A 2
H5'A H 0.1218 0.6095 0.2411 0.138 Uiso 0.491(14) 1 calc R U P A 2
H5'B H 0.1306 0.5430 0.2827 0.138 Uiso 0.491(14) 1 calc R U P A 2
H5'C H 0.2775 0.5691 0.1847 0.138 Uiso 0.491(14) 1 calc R U P A 2
S1' S -0.2522(10) 0.5493(3) -0.0605(8) 0.063(2) Uani 0.491(14) 1 d . . P A 2
C4 C 0.0677(17) 0.5029(5) 0.0484(12) 0.098(4) Uani 1 1 d . U . . .
C1 C -0.1711(13) 0.6521(4) 0.0842(11) 0.062(3) Uani 1 1 d . . . . .
C2 C -0.1005(13) 0.5923(4) 0.0473(11) 0.071(3) Uani 1 1 d . . . . .
O2 O -0.3156(9) 0.6693(3) 0.0281(8) 0.072(2) Uani 1 1 d . . . . .
O1 O -0.0874(8) 0.6806(3) 0.1723(6) 0.0544(16) Uani 1 1 d . . . . .
O3 O 0.3075(10) 0.7500 0.0766(8) 0.0432(18) Uani 1 2 d S T P . .
N1 N 0.1694(18) 0.7222(6) -0.1308(14) 0.130(5) Uani 0.5 1 d . . P . .
C6 C 0.2541(16) 0.7208(7) -0.011(2) 0.084(7) Uani 0.5 1 d . . P . .
H6A H 0.3161 0.6836 -0.0083 0.101 Uiso 0.5 1 d R U P . .
C7 C 0.099(3) 0.6901(18) -0.217(3) 0.157(14) Uani 0.5 1 d . U P . .
H7A H 0.1180 0.6496 -0.1936 0.236 Uiso 0.5 1 calc R U P . .
H7B H -0.0299 0.6979 -0.2218 0.236 Uiso 0.5 1 calc R U P . .
H7C H 0.1534 0.6979 -0.3032 0.236 Uiso 0.5 1 calc R U P . .
C8 C 0.1694(18) 0.7222(6) -0.1308(14) 0.130(5) Uani 0.5 1 d . U P . .
H8A H 0.0474 0.7086 -0.1827 0.195 Uiso 0.5 1 d R U P . .
H8B H 0.2471 0.7086 -0.1261 0.195 Uiso 0.5 1 d R U P . .
H8C H 0.0807 0.7086 -0.0269 0.195 Uiso 0.5 1 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 O1 2.506(5) . ?
Sr1 O1 2.506(5) 7_575 ?
Sr1 O2 2.561(6) 4_565 ?
Sr1 O2 2.561(6) 6_656 ?
Sr1 O3 2.566(8) 6_556 ?
Sr1 O3 2.627(8) . ?
Sr1 O1 2.706(6) 4_565 ?
Sr1 O1 2.706(6) 6_656 ?
Sr1 C1 2.957(9) 4_565 ?
Sr1 C1 2.957(9) 6_656 ?
Sr1 C6 3.316(16) . ?
Sr1 C6 3.316(16) 7_575 ?
C3 C2 1.32(3) . ?
C3 C4 1.42(2) 5_565 ?
C3 C5 1.49(4) . ?
S1 C2 1.762(11) . ?
S1 C4 1.913(13) . ?
C3' C4 1.27(3) . ?
C3' C2 1.36(2) . ?
C3' C5' 1.54(4) . ?
C3' C4 2.03(3) 5_565 ?
S1' C4 1.803(13) 5_565 ?
S1' C2 1.826(11) . ?
C4 C4 1.39(3) 5_565 ?
C4 C3 1.42(2) 5_565 ?
C4 S1' 1.803(13) 5_565 ?
C4 C3' 2.03(3) 5_565 ?
C1 O1 1.249(10) . ?
C1 O2 1.258(11) . ?
C1 C2 1.499(12) . ?
C1 Sr1 2.957(9) 6_556 ?
O2 Sr1 2.561(6) 6_556 ?
O1 Sr1 2.706(6) 6_556 ?
O3 C6 1.16(2) . ?
O3 C6 1.16(2) 7_575 ?
O3 Sr1 2.566(8) 6_656 ?
N1 C7 1.24(3) . ?
N1 C8 1.26(3) 7_575 ?
N1 N1 1.26(3) 7_575 ?
N1 C6 1.34(2) . ?
N1 C6 1.86(2) 7_575 ?
C6 C6 1.33(3) 7_575 ?
C6 N1 1.87(2) 7_575 ?
C6 C8 1.87(2) 7_575 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sr1 O1 78.0(3) . 7_575 ?
O1 Sr1 O2 154.9(2) . 4_565 ?
O1 Sr1 O2 90.2(2) 7_575 4_565 ?
O1 Sr1 O2 90.2(2) . 6_656 ?
O1 Sr1 O2 154.9(2) 7_575 6_656 ?
O2 Sr1 O2 91.5(4) 4_565 6_656 ?
O1 Sr1 O3 73.94(19) . 6_556 ?
O1 Sr1 O3 73.94(19) 7_575 6_556 ?
O2 Sr1 O3 81.60(19) 4_565 6_556 ?
O2 Sr1 O3 81.60(19) 6_656 6_556 ?
O1 Sr1 O3 83.8(2) . . ?
O1 Sr1 O3 83.8(2) 7_575 . ?
O2 Sr1 O3 117.19(18) 4_565 . ?
O2 Sr1 O3 117.19(18) 6_656 . ?
O3 Sr1 O3 151.2(2) 6_556 . ?
O1 Sr1 O1 153.56(13) . 4_565 ?
O1 Sr1 O1 99.3(2) 7_575 4_565 ?
O2 Sr1 O1 49.67(18) 4_565 4_565 ?
O2 Sr1 O1 100.8(2) 6_656 4_565 ?
O3 Sr1 O1 131.12(16) 6_556 4_565 ?
O3 Sr1 O1 69.77(18) . 4_565 ?
O1 Sr1 O1 99.3(2) . 6_656 ?
O1 Sr1 O1 153.56(13) 7_575 6_656 ?
O2 Sr1 O1 100.8(2) 4_565 6_656 ?
O2 Sr1 O1 49.67(18) 6_656 6_656 ?
O3 Sr1 O1 131.12(16) 6_556 6_656 ?
O3 Sr1 O1 69.77(18) . 6_656 ?
O1 Sr1 O1 71.3(3) 4_565 6_656 ?
O1 Sr1 C1 169.8(3) . 4_565 ?
O1 Sr1 C1 92.2(3) 7_575 4_565 ?
O2 Sr1 C1 25.1(2) 4_565 4_565 ?
O2 Sr1 C1 99.9(3) 6_656 4_565 ?
O3 Sr1 C1 106.1(2) 6_556 4_565 ?
O3 Sr1 C1 92.5(2) . 4_565 ?
O1 Sr1 C1 25.0(2) 4_565 4_565 ?
O1 Sr1 C1 88.3(2) 6_656 4_565 ?
O1 Sr1 C1 92.2(3) . 6_656 ?
O1 Sr1 C1 169.8(3) 7_575 6_656 ?
O2 Sr1 C1 99.9(3) 4_565 6_656 ?
O2 Sr1 C1 25.1(2) 6_656 6_656 ?
O3 Sr1 C1 106.1(2) 6_556 6_656 ?
O3 Sr1 C1 92.5(2) . 6_656 ?
O1 Sr1 C1 88.3(2) 4_565 6_656 ?
O1 Sr1 C1 25.0(2) 6_656 6_656 ?
C1 Sr1 C1 97.6(4) 4_565 6_656 ?
O1 Sr1 C6 65.6(3) . . ?
O1 Sr1 C6 80.7(3) 7_575 . ?
O2 Sr1 C6 134.7(3) 4_565 . ?
O2 Sr1 C6 114.7(3) 6_656 . ?
O3 Sr1 C6 135.7(3) 6_556 . ?
O3 Sr1 C6 18.2(3) . . ?
O1 Sr1 C6 88.0(3) 4_565 . ?
O1 Sr1 C6 74.4(3) 6_656 . ?
C1 Sr1 C6 110.5(3) 4_565 . ?
C1 Sr1 C6 92.9(4) 6_656 . ?
O1 Sr1 C6 80.7(3) . 7_575 ?
O1 Sr1 C6 65.6(3) 7_575 7_575 ?
O2 Sr1 C6 114.7(3) 4_565 7_575 ?
O2 Sr1 C6 134.7(3) 6_656 7_575 ?
O3 Sr1 C6 135.7(3) 6_556 7_575 ?
O3 Sr1 C6 18.2(3) . 7_575 ?
O1 Sr1 C6 74.4(3) 4_565 7_575 ?
O1 Sr1 C6 88.0(3) 6_656 7_575 ?
C1 Sr1 C6 92.9(4) 4_565 7_575 ?
C1 Sr1 C6 110.5(3) 6_656 7_575 ?
C6 Sr1 C6 23.1(5) . 7_575 ?
C2 C3 C4 120(2) . 5_565 ?
C2 C3 C5 125.2(18) . . ?
C4 C3 C5 115(2) 5_565 . ?
C2 S1 C4 80.5(5) . . ?
C4 C3' C2 129(2) . . ?
C4 C3' C5' 111(2) . . ?
C2 C3' C5' 120(2) . . ?
C4 C3' C4 42.5(13) . 5_565 ?
C2 C3' C4 86.7(15) . 5_565 ?
C5' C3' C4 152.7(17) . 5_565 ?
C4 S1' C2 81.7(6) 5_565 . ?
C3' C4 C4 99.2(17) . 5_565 ?
C4 C4 C3 101.8(16) 5_565 5_565 ?
C3' C4 S1' 138.0(16) . 5_565 ?
C4 C4 S1' 121.4(12) 5_565 5_565 ?
C4 C4 S1 118.9(12) 5_565 . ?
C3 C4 S1 138.1(14) 5_565 . ?
C3' C4 C3' 137.5(13) . 5_565 ?
C4 C4 C3' 38.3(10) 5_565 5_565 ?
S1' C4 C3' 83.7(8) 5_565 5_565 ?
O1 C1 O2 124.2(8) . . ?
O1 C1 C2 118.2(9) . . ?
O2 C1 C2 117.6(8) . . ?
O1 C1 Sr1 66.2(4) . 6_556 ?
O2 C1 Sr1 59.6(4) . 6_556 ?
C2 C1 Sr1 163.8(8) . 6_556 ?
C3 C2 C1 132.3(13) . . ?
C3' C2 C1 137.8(14) . . ?
C3 C2 S1 116.8(12) . . ?
C1 C2 S1 110.7(7) . . ?
C3' C2 S1' 106.0(13) . . ?
C1 C2 S1' 114.7(7) . . ?
C1 O2 Sr1 95.4(5) . 6_556 ?
C1 O1 Sr1 165.8(7) . . ?
C1 O1 Sr1 88.8(5) . 6_556 ?
Sr1 O1 Sr1 93.31(17) . 6_556 ?
C6 O3 C6 69.6(18) . 7_575 ?
C6 O3 Sr1 130.9(7) . 6_656 ?
C6 O3 Sr1 130.9(7) 7_575 6_656 ?
C6 O3 Sr1 116.8(5) . . ?
C6 O3 Sr1 116.8(5) 7_575 . ?
Sr1 O3 Sr1 93.8(3) 6_656 . ?
C7 N1 C8 126(2) . 7_575 ?
C7 N1 N1 126(2) . 7_575 ?
C8 N1 N1 0.0 7_575 7_575 ?
C7 N1 C6 142(2) . . ?
C8 N1 C6 91.3(6) 7_575 . ?
N1 N1 C6 91.3(6) 7_575 . ?
C7 N1 C6 172(2) . 7_575 ?
C8 N1 C6 46.1(8) 7_575 7_575 ?
N1 N1 C6 46.1(8) 7_575 7_575 ?
C6 N1 C6 45.3(10) . 7_575 ?
O3 C6 C6 55.2(9) . 7_575 ?
O3 C6 N1 143.7(12) . . ?
C6 C6 N1 88.7(6) 7_575 . ?
O3 C6 N1 101.2(12) . 7_575 ?
C6 C6 N1 46.1(8) 7_575 7_575 ?
N1 C6 N1 42.6(9) . 7_575 ?
O3 C6 C8 101.2(12) . 7_575 ?
C6 C6 C8 46.1(8) 7_575 7_575 ?
N1 C6 C8 42.6 . 7_575 ?
N1 C6 C8 0.0(10) 7_575 7_575 ?
O3 C6 Sr1 45.0(5) . . ?
C6 C6 Sr1 78.5(3) 7_575 . ?
N1 C6 Sr1 132.7(5) . . ?
N1 C6 Sr1 110.7(6) 7_575 . ?
C8 C6 Sr1 110.7(6) 7_575 . ?

_refine_diff_density_max         0.958
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.145

