# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/ccdc.csd.cc2k4wby
_database_code_depnum_ccdc_archive 'CCDC 2358180'
loop_
_audit_author_name
_audit_author_address
'AISHWARYA CHAUHAN'
;Indian Institute of Technology Delhi
India
;
_audit_update_record             
;
2024-05-25 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_audit_creation_date             2024-03-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_formula_moiety         'C6 H26 Mg2 O22 S6, C12 H14 N2'
_chemical_formula_sum            'C18 H40 Mg2 N2 O22 S6'
_chemical_formula_weight         877.525
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mg 0.05139 0.03789 5.42040 2.17350 1.22690 2.30730 2.82750 79.26110 0.38080
7.19370 0.85840 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   5.7456(8)
_cell_length_b                   9.3568(12)
_cell_length_c                   16.623(2)
_cell_angle_alpha                88.264(4)
_cell_angle_beta                 85.531(4)
_cell_angle_gamma                79.245(4)
_cell_volume                     875.2(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.22
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6973
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1314 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.9351.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       block
_exptl_crystal_F_000             459.180
_exptl_crystal_size_max          0.063
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.058
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9972
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33995
_diffrn_reflns_point_group_measured_fraction_full 0.9997
_diffrn_reflns_point_group_measured_fraction_max 0.9972
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.22
_diffrn_ambient_temperature      297.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9972
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                3610
_reflns_number_total             4350
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.4017
_refine_diff_density_min         -0.4482
_refine_diff_density_rms         0.0793
_refine_ls_d_res_high            0.7492
_refine_ls_d_res_low             9.1913
_refine_ls_goodness_of_fit_ref   1.0500
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.0500
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0342P)²+0.5282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0848
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C4(H4), C8(H8)
2.b Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C1(H1a,H1b,H1c), C2(H2a,H2b,H2c), C3(H3a,H3b,H3c)
;
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_refinement_flags_posn
S2 S 0.21162(8) 0.69012(5) 0.47106(3) 0.02268(11) Uani 1.000000 .
S3 S 0.09856(8) 0.87754(5) 0.73723(3) 0.02296(11) Uani 1.000000 .
S1 S 0.68779(8) 0.37193(5) 0.81276(3) 0.02426(11) Uani 1.000000 .
Mg1 Mg 0.44632(10) 0.56796(6) 0.65369(3) 0.02073(13) Uani 1.000000 .
O1 O 0.5771(3) 0.49481(14) 0.76382(8) 0.0333(3) Uani 1.000000 .
O11 O 0.2025(3) 0.43225(18) 0.66599(10) 0.0366(4) Uani 1.000000 .
O10 O 0.6889(3) 0.69917(19) 0.62490(11) 0.0382(4) Uani 1.000000 .
O8 O 0.1015(3) 0.91278(18) 0.82102(8) 0.0405(4) Uani 1.000000 .
O2 O 0.6241(3) 0.39548(17) 0.89778(8) 0.0409(4) Uani 1.000000 .
O3 O 0.9433(2) 0.33558(18) 0.79487(9) 0.0414(4) Uani 1.000000 .
O7 O 0.2342(3) 0.73338(15) 0.71962(10) 0.0416(4) Uani 1.000000 .
O9 O -0.1399(3) 0.89613(17) 0.71120(10) 0.0439(4) Uani 1.000000 .
O5 O 0.3092(3) 0.59894(17) 0.40365(9) 0.0453(4) Uani 1.000000 .
N1 N 0.9372(3) 0.70123(16) 0.94027(9) 0.0265(3) Uani 1.000000 .
O6 O -0.0440(3) 0.7240(2) 0.47238(10) 0.0516(5) Uani 1.000000 .
O4 O 0.2934(3) 0.63215(19) 0.54693(9) 0.0488(4) Uani 1.000000 .
C6 C 0.5912(3) 0.93603(19) 0.98768(11) 0.0241(4) Uani 1.000000 .
C5 C 0.7917(3) 0.8919(2) 1.03081(12) 0.0304(4) Uani 1.000000 .
H5 H 0.8104(3) 0.9416(2) 1.07677(12) 0.0365(5) Uiso 1.000000 R
C7 C 0.5710(3) 0.8549(2) 0.92047(12) 0.0303(4) Uani 1.000000 .
H7 H 0.4387(3) 0.8798(2) 0.89058(12) 0.0364(5) Uiso 1.000000 R
C4 C 0.9610(3) 0.7756(2) 1.00572(11) 0.0302(4) Uani 1.000000 .
H4 H 1.0948(3) 0.7477(2) 1.03463(11) 0.0362(5) Uiso 1.000000 R
C8 C 0.7448(4) 0.7390(2) 0.89816(12) 0.0315(4) Uani 1.000000 .
H8 H 0.7291(4) 0.6857(2) 0.85321(12) 0.0378(5) Uiso 1.000000 R
C9 C 1.1317(4) 0.5829(2) 0.91172(13) 0.0356(5) Uani 1.000000 .
H9a H 1.2198(17) 0.6168(6) 0.8659(6) 0.0535(7) Uiso 1.000000 GR
H9b H 1.2355(16) 0.5537(12) 0.9542(3) 0.0535(7) Uiso 1.000000 GR
H9c H 1.0661(4) 0.5014(7) 0.8965(9) 0.0535(7) Uiso 1.000000 GR
C1 C 0.5719(4) 0.2208(2) 0.78646(14) 0.0417(5) Uani 1.000000 .
H1a H 0.647(2) 0.1362(4) 0.8152(8) 0.0626(8) Uiso 1.000000 GR
H1b H 0.4038(6) 0.2379(8) 0.8003(9) 0.0626(8) Uiso 1.000000 GR
H1c H 0.602(3) 0.2055(11) 0.7295(2) 0.0626(8) Uiso 1.000000 GR
C2 C 0.2422(5) 1.0020(3) 0.68174(15) 0.0465(6) Uani 1.000000 .
H2a H 0.1613(19) 1.0992(3) 0.6936(8) 0.0698(9) Uiso 1.000000 GR
H2b H 0.4035(10) 0.9900(13) 0.6960(8) 0.0698(9) Uiso 1.000000 GR
H2c H 0.241(3) 0.9850(12) 0.62514(15) 0.0698(9) Uiso 1.000000 GR
C3 C 0.3181(5) 0.8529(3) 0.45348(16) 0.0517(6) Uani 1.000000 .
H3a H 0.4886(5) 0.8327(4) 0.4495(11) 0.0775(10) Uiso 1.000000 GR
H3b H 0.263(3) 0.8973(10) 0.4040(6) 0.0775(10) Uiso 1.000000 GR
H3c H 0.261(3) 0.9179(8) 0.4973(6) 0.0775(10) Uiso 1.000000 GR
H11a H 0.122(5) 0.418(3) 0.7054(18) 0.058(9) Uiso 1.000000 .
H10a H 0.744(5) 0.747(3) 0.6561(17) 0.051(8) Uiso 1.000000 .
H11b H 0.137(5) 0.410(3) 0.6265(19) 0.064(9) Uiso 1.000000 .
H10b H 0.762(5) 0.691(3) 0.5859(19) 0.060(9) Uiso 1.000000 .


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
S2 O5 1.4420(15) . ?
S2 O6 1.4423(15) . ?
S2 O4 1.4358(15) . ?
S2 C3 1.753(2) . ?
S3 O8 1.4431(14) . ?
S3 O7 1.4520(14) . ?
S3 O9 1.4471(15) . ?
S3 C2 1.750(2) . ?
S1 O1 1.4626(13) . ?
S1 O2 1.4450(14) . ?
S1 O3 1.4530(14) . ?
S1 C1 1.752(2) . ?
Mg1 O1 2.0812(14) . ?
Mg1 O11 2.0542(16) . ?
Mg1 O10 2.0438(16) . ?
Mg1 O7 2.0671(15) . ?
Mg1 O5 2.0936(16) 2_666 ?
Mg1 O4 2.0648(15) . ?
O11 H11a 0.79(3) . ?
O11 H11b 0.83(3) . ?
O10 H10a 0.81(3) . ?
O10 H10b 0.74(3) . ?
N1 C4 1.338(2) . ?
N1 C8 1.340(2) . ?
N1 C9 1.479(2) . ?
C6 C6 1.481(4) 2_677 ?
C6 C5 1.394(3) . ?
C6 C7 1.394(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.369(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.369(3) . ?
C4 H4 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9a 0.9600 . ?
C9 H9b 0.9600 . ?
C9 H9c 0.9600 . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?
C2 H2a 0.9600 . ?
C2 H2b 0.9600 . ?
C2 H2c 0.9600 . ?
C3 H3a 0.9600 . ?
C3 H3b 0.9600 . ?
C3 H3c 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 S2 O5 110.67(10) . . ?
O4 S2 O5 113.29(10) . . ?
O4 S2 O6 112.43(10) . . ?
C3 S2 O5 105.54(11) . . ?
C3 S2 O6 107.74(13) . . ?
C3 S2 O4 106.70(11) . . ?
O7 S3 O8 111.60(10) . . ?
O9 S3 O8 112.49(10) . . ?
O9 S3 O7 111.92(9) . . ?
C2 S3 O8 106.19(11) . . ?
C2 S3 O7 107.00(11) . . ?
C2 S3 O9 107.22(11) . . ?
O2 S1 O1 111.40(8) . . ?
O3 S1 O1 112.33(9) . . ?
O3 S1 O2 112.27(9) . . ?
C1 S1 O1 106.75(10) . . ?
C1 S1 O2 107.02(11) . . ?
C1 S1 O3 106.64(11) . . ?
O11 Mg1 O1 90.95(6) . . ?
O10 Mg1 O1 95.75(7) . . ?
O10 Mg1 O11 172.19(8) . . ?
O7 Mg1 O1 85.24(6) . . ?
O7 Mg1 O11 94.34(7) . . ?
O7 Mg1 O10 90.23(7) . . ?
O5 Mg1 O1 89.23(6) 2_666 . ?
O5 Mg1 O11 89.34(7) 2_666 . ?
O5 Mg1 O10 86.74(7) 2_666 . ?
O5 Mg1 O7 173.40(7) 2_666 . ?
O4 Mg1 O1 175.32(7) . . ?
O4 Mg1 O11 84.48(7) . . ?
O4 Mg1 O10 88.88(7) . . ?
O4 Mg1 O7 94.09(7) . . ?
O4 Mg1 O5 91.72(7) . 2_666 ?
Mg1 O1 S1 147.58(9) . . ?
H11a O11 Mg1 128(2) . . ?
H11b O11 Mg1 121(2) . . ?
H11b O11 H11a 108(3) . . ?
H10a O10 Mg1 126.5(19) . . ?
H10b O10 Mg1 121(2) . . ?
H10b O10 H10a 111(3) . . ?
Mg1 O7 S3 158.40(11) . . ?
Mg1 O5 S2 154.04(11) 2_666 . ?
C8 N1 C4 120.34(16) . . ?
C9 N1 C4 119.46(16) . . ?
C9 N1 C8 120.08(16) . . ?
Mg1 O4 S2 171.82(12) . . ?
C7 C6 C5 117.08(17) . . ?
H5 C5 C6 119.90(11) . . ?
C4 C5 C6 120.21(18) . . ?
C4 C5 H5 119.90(11) . . ?
H7 C7 C6 119.80(11) . . ?
C8 C7 C6 120.41(17) . . ?
C8 C7 H7 119.80(11) . . ?
C5 C4 N1 121.09(17) . . ?
H4 C4 N1 119.46(10) . . ?
H4 C4 C5 119.46(11) . . ?
C7 C8 N1 120.85(17) . . ?
H8 C8 N1 119.57(10) . . ?
H8 C8 C7 119.57(11) . . ?
H9a C9 N1 109.5 . . ?
H9b C9 N1 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 N1 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H1a C1 S1 109.5 . . ?
H1b C1 S1 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 S1 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
H2a C2 S3 109.5 . . ?
H2b C2 S3 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 S3 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H3a C3 S2 109.5 . . ?
H3b C3 S2 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 S2 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C4 C5 C6 -0.7(2) . . . . ?
N1 C8 C7 C6 -0.1(2) . . . . ?
C6 C6 C5 C4 -178.3(2) 2_677 . . . ?
C6 C6 C7 C8 178.7(2) 2_677 . . . ?


_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_2
_audit_block_doi                 10.5517/ccdc.csd.cc2k4wcz
_database_code_depnum_ccdc_archive 'CCDC 2358181'
loop_
_audit_author_name
_audit_author_address
'AISHWARYA CHAUHAN'
;Indian Institute of Technology Delhi
India
;
_audit_update_record             
;
2024-05-25 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H24 Mg N O13 S3'
_chemical_formula_weight         474.78

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.7797(4)
_cell_length_b                   9.7473(7)
_cell_length_c                   17.7172(12)
_cell_angle_alpha                96.331(2)
_cell_angle_beta                 93.814(2)
_cell_angle_gamma                100.767(2)
_cell_volume                     970.69(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9836
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.31

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_F_000             498
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    0.478
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6873
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33196
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.144
_diffrn_reflns_theta_max         28.318
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4827
_reflns_number_gt                4531
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0809P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.068(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4827
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1439
_refine_ls_wR_factor_gt          0.1423
_refine_ls_goodness_of_fit_ref   1.568
_refine_ls_restrained_S_all      1.568
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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
S2 S 0.32947(6) 0.31573(4) 0.83241(2) 0.02572(14) Uani 1 1 d . . . . .
S1 S 0.89375(6) 0.81477(3) 0.76058(2) 0.02474(14) Uani 1 1 d . . . . .
S3 S 0.14019(7) 0.78814(4) 0.50053(2) 0.02686(14) Uani 1 1 d . . . . .
Mg1 Mg 0.57061(8) 0.49216(5) 0.69146(3) 0.02240(15) Uani 1 1 d . . . . .
O12 O 0.4269(2) 0.29586(13) 0.62915(7) 0.0333(3) Uani 1 1 d . . . . .
O10 O 0.2729(2) 0.57033(13) 0.65989(7) 0.0313(3) Uani 1 1 d . . . . .
O11 O 0.7056(2) 0.54474(15) 0.59062(7) 0.0351(3) Uani 1 1 d . . . . .
O6 O 0.4276(2) 0.42976(12) 0.78890(6) 0.0321(3) Uani 1 1 d . . . . .
O8 O -0.1139(2) 0.76310(14) 0.50703(8) 0.0391(3) Uani 1 1 d . . . . .
O2 O 0.9174(2) 0.88549(13) 0.83756(7) 0.0388(3) Uani 1 1 d . . . . .
O13 O 0.8655(2) 0.41127(16) 0.71380(8) 0.0384(3) Uani 1 1 d . . . . .
O3 O 1.1195(2) 0.79518(14) 0.73397(7) 0.0397(3) Uani 1 1 d . . . . .
O4 O 0.4110(2) 0.34772(15) 0.91242(7) 0.0437(3) Uani 1 1 d . . . . .
O1 O 0.7180(2) 0.68386(13) 0.75249(8) 0.0428(3) Uani 1 1 d . . . . .
O9 O 0.2014(2) 0.82704(15) 0.42642(7) 0.0421(3) Uani 1 1 d . . . . .
O5 O 0.0733(2) 0.27879(15) 0.81918(8) 0.0428(3) Uani 1 1 d . . . . .
O7 O 0.2440(3) 0.66998(13) 0.52058(7) 0.0426(3) Uani 1 1 d . . . . .
N1 N 0.0809(2) 0.68879(13) 0.94548(8) 0.0287(3) Uani 1 1 d . . . . .
C9 C 0.0479(3) 0.77981(17) 1.00443(9) 0.0320(3) Uani 1 1 d . . . . .
H9 H -0.087678 0.760248 1.029939 0.038 Uiso 1 1 calc R U . . .
C7 C 0.4125(2) 0.93349(15) 0.98871(8) 0.0253(3) Uani 1 1 d . . . . .
C8 C 0.2114(3) 0.90170(17) 1.02783(9) 0.0311(3) Uani 1 1 d . . . . .
H8 H 0.187826 0.962635 1.069573 0.037 Uiso 1 1 calc R U . . .
C5 C 0.2746(3) 0.71443(18) 0.90814(10) 0.0347(4) Uani 1 1 d . . . . .
H5 H 0.296176 0.649664 0.867883 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4426(3) 0.83529(17) 0.92840(9) 0.0327(3) Uani 1 1 d . . . . .
H6 H 0.576616 0.851620 0.901863 0.039 Uiso 1 1 calc R U . . .
C3 C 0.2633(3) 0.93220(19) 0.56885(10) 0.0397(4) Uani 1 1 d . . . . .
H3A H 0.431274 0.954726 0.566266 0.060 Uiso 1 1 calc R U . . .
H3B H 0.230198 0.908787 0.618767 0.060 Uiso 1 1 calc R U . . .
H3C H 0.195671 1.011881 0.558873 0.060 Uiso 1 1 calc R U . . .
C2 C 0.4376(4) 0.16600(19) 0.79730(12) 0.0452(4) Uani 1 1 d . . . . .
H2A H 0.606818 0.184631 0.806410 0.068 Uiso 1 1 calc R U . . .
H2B H 0.393389 0.143923 0.743514 0.068 Uiso 1 1 calc R U . . .
H2C H 0.371597 0.087800 0.822837 0.068 Uiso 1 1 calc R U . . .
C4 C -0.1081(3) 0.56409(18) 0.91880(10) 0.0399(4) Uani 1 1 d . . . . .
H4A H -0.192786 0.579959 0.873124 0.060 Uiso 1 1 calc R U . . .
H4B H -0.215196 0.548941 0.957571 0.060 Uiso 1 1 calc R U . . .
H4C H -0.038545 0.482692 0.908444 0.060 Uiso 1 1 calc R U . . .
C1 C 0.7795(4) 0.9229(2) 0.70100(13) 0.0485(5) Uani 1 1 d . . . . .
H1A H 0.626418 0.934735 0.715268 0.073 Uiso 1 1 calc R U . . .
H1B H 0.765670 0.879993 0.649032 0.073 Uiso 1 1 calc R U . . .
H1C H 0.883812 1.013035 0.706074 0.073 Uiso 1 1 calc R U . . .
H12B H 0.342(4) 0.297(3) 0.5960(14) 0.047(7) Uiso 1 1 d . . . . .
H13B H 0.901(5) 0.354(3) 0.7432(16) 0.064(7) Uiso 1 1 d . . . . .
H11B H 0.755(4) 0.615(3) 0.5810(14) 0.053(7) Uiso 1 1 d . . . . .
H10B H 0.247(4) 0.642(2) 0.6852(12) 0.032(5) Uiso 1 1 d . . . . .
H11A H 0.714(4) 0.485(2) 0.5611(12) 0.033(5) Uiso 1 1 d . . . . .
H13A H 0.970(5) 0.443(3) 0.6903(19) 0.081(10) Uiso 1 1 d . . . . .
H10A H 0.286(5) 0.604(3) 0.6235(17) 0.064(8) Uiso 1 1 d . . . . .
H12A H 0.529(6) 0.261(3) 0.6160(17) 0.077(10) Uiso 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
S2 O4 1.4448(12) . ?
S2 O5 1.4534(12) . ?
S2 O6 1.4708(11) . ?
S2 C2 1.7607(19) . ?
S1 O2 1.4445(12) . ?
S1 O3 1.4548(12) . ?
S1 O1 1.4616(12) . ?
S1 C1 1.7529(19) . ?
S3 O9 1.4542(13) . ?
S3 O8 1.4574(13) . ?
S3 O7 1.4605(11) . ?
S3 C3 1.7550(17) . ?
Mg1 O13 2.0406(13) . ?
Mg1 O1 2.0551(13) . ?
Mg1 O6 2.0656(12) . ?
Mg1 O11 2.0740(13) . ?
Mg1 O10 2.0759(12) . ?
Mg1 O12 2.0947(13) . ?
Mg1 H13A 2.45(3) . ?
O12 H12B 0.74(3) . ?
O12 H12A 0.77(3) . ?
O10 H10B 0.83(2) . ?
O10 H10A 0.76(3) . ?
O11 H11B 0.74(3) . ?
O11 H11A 0.75(2) . ?
O13 H13B 0.85(3) . ?
O13 H13A 0.79(3) . ?
N1 C5 1.336(2) . ?
N1 C9 1.341(2) . ?
N1 C4 1.484(2) . ?
C9 C8 1.377(2) . ?
C9 H9 0.9300 . ?
C7 C8 1.396(2) . ?
C7 C6 1.396(2) . ?
C7 C7 1.485(3) 2_677 ?
C8 H8 0.9300 . ?
C5 C6 1.376(2) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 S2 O5 112.78(8) . . ?
O4 S2 O6 111.72(7) . . ?
O5 S2 O6 111.48(7) . . ?
O4 S2 C2 106.91(9) . . ?
O5 S2 C2 106.57(10) . . ?
O6 S2 C2 106.96(8) . . ?
O2 S1 O3 112.63(8) . . ?
O2 S1 O1 110.93(8) . . ?
O3 S1 O1 112.91(8) . . ?
O2 S1 C1 107.33(9) . . ?
O3 S1 C1 106.92(9) . . ?
O1 S1 C1 105.61(10) . . ?
O9 S3 O8 112.60(8) . . ?
O9 S3 O7 111.98(8) . . ?
O8 S3 O7 111.90(8) . . ?
O9 S3 C3 107.37(9) . . ?
O8 S3 C3 105.95(9) . . ?
O7 S3 C3 106.57(8) . . ?
O13 Mg1 O1 92.67(6) . . ?
O13 Mg1 O6 92.33(6) . . ?
O1 Mg1 O6 88.79(5) . . ?
O13 Mg1 O11 87.64(6) . . ?
O1 Mg1 O11 94.19(6) . . ?
O6 Mg1 O11 177.02(6) . . ?
O13 Mg1 O10 175.60(6) . . ?
O1 Mg1 O10 89.84(6) . . ?
O6 Mg1 O10 91.35(5) . . ?
O11 Mg1 O10 88.57(6) . . ?
O13 Mg1 O12 86.27(6) . . ?
O1 Mg1 O12 178.88(6) . . ?
O6 Mg1 O12 91.60(5) . . ?
O11 Mg1 O12 85.43(6) . . ?
O10 Mg1 O12 91.20(6) . . ?
O13 Mg1 H13A 17.5(8) . . ?
O1 Mg1 H13A 87.6(8) . . ?
O6 Mg1 H13A 108.9(8) . . ?
O11 Mg1 H13A 71.4(8) . . ?
O10 Mg1 H13A 159.5(8) . . ?
O12 Mg1 H13A 91.3(8) . . ?
Mg1 O12 H12B 115.2(19) . . ?
Mg1 O12 H12A 109(2) . . ?
H12B O12 H12A 110(3) . . ?
Mg1 O10 H10B 119.0(14) . . ?
Mg1 O10 H10A 112(2) . . ?
H10B O10 H10A 94(2) . . ?
Mg1 O11 H11B 128(2) . . ?
Mg1 O11 H11A 116.7(17) . . ?
H11B O11 H11A 115(3) . . ?
S2 O6 Mg1 149.23(8) . . ?
Mg1 O13 H13B 134.5(19) . . ?
Mg1 O13 H13A 112(2) . . ?
H13B O13 H13A 114(3) . . ?
S1 O1 Mg1 149.35(9) . . ?
C5 N1 C9 120.50(13) . . ?
C5 N1 C4 120.20(15) . . ?
C9 N1 C4 119.17(15) . . ?
N1 C9 C8 121.13(15) . . ?
N1 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C8 C7 C6 117.45(13) . . ?
C8 C7 C7 120.80(16) . 2_677 ?
C6 C7 C7 121.74(17) . 2_677 ?
C9 C8 C7 119.78(14) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
N1 C5 C6 120.94(15) . . ?
N1 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 120.15(15) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
S3 C3 H3A 109.5 . . ?
S3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
S3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S2 C2 H2A 109.5 . . ?
S2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

_refine_diff_density_max         1.103
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.226

####################################################################### 
# 
# 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_4
_audit_block_doi                 10.5517/ccdc.csd.cc2k9q5s
_database_code_depnum_ccdc_archive 'CCDC 2362825'
loop_
_audit_author_name
_audit_author_address
'aishwarya chauhan'
;Indian Institute of Technology Delhi
India
;
_audit_update_record             
;
2024-06-14 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_audit_creation_date             2023-04-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_formula_moiety         'C12 H44 Ca4 O40 S12, 2(C8 H20 N2)'
_chemical_formula_sum            'C28 H84 Ca4 N4 O40 S12'
_chemical_formula_weight         1662.088
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ca 0.23320 0.31634 8.62660 7.38730 1.58990 1.02110 10.44210 0.65990 85.74840
178.43700 1.37510 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   5.805(2)
_cell_length_b                   31.377(6)
_cell_length_c                   9.185(2)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 93.49(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     1669.9(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.264
_cell_measurement_theta_min      2.314
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6965
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0997 before and 0.0713 after correction.
The Ratio of minimum to maximum transmission is 0.9340.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_description       block
_exptl_crystal_F_000             875.024
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.048
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.035
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            38575
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9995
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.31
_diffrn_ambient_temperature      296.00
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              41
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                3775
_reflns_number_total             4132
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.7105
_refine_diff_density_min         -0.7764
_refine_diff_density_rms         0.1914
_refine_ls_d_res_high            0.7502
_refine_ls_d_res_low             8.8005
_refine_ls_goodness_of_fit_ref   0.9853
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26
_refine_ls_number_parameters     212
_refine_ls_number_reflns         4132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      0.9853
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0989P)²+0.4329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1209
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1c,H1d), C2(H2a,H2b)
2.b Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C3(H3a,H3b,H3c), C4(H4a,H4b,H4c), C6(H6a,H6b,H6c), C5(H5a,
 H5b,H5c)
;
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_refinement_flags_posn
Ca1 Ca 0.59459(5) 0.673119(9) 0.24794(3) 0.01922(11) Uani 1.000000 .
S1 S 1.06764(6) 0.626812(12) 0.05647(4) 0.02107(12) Uani 1.000000 .
S3 S 0.40274(7) 0.732368(13) 0.56357(4) 0.02321(13) Uani 1.000000 .
S2 S 0.82861(8) 0.593985(14) 0.50704(5) 0.02898(13) Uani 1.000000 .
O1 O 0.9140(3) 0.71793(5) 0.3105(2) 0.0381(3) Uani 1.000000 .
O8 O 0.4166(2) 0.71448(4) 0.41772(14) 0.0322(3) Uani 1.000000 .
O4 O 1.2541(2) 0.63990(5) 0.15977(15) 0.0364(3) Uani 1.000000 .
O9 O 0.5017(3) 0.77503(4) 0.57228(14) 0.0340(3) Uani 1.000000 .
O3 O 1.0810(2) 0.58208(4) 0.02113(19) 0.0415(4) Uani 1.000000 .
O5 O 0.6722(3) 0.62273(5) 0.42467(18) 0.0440(4) Uani 1.000000 .
O10 O 0.1676(2) 0.73096(5) 0.60823(17) 0.0428(4) Uani 1.000000 .
O2 O 0.8420(3) 0.63759(6) 0.10416(18) 0.0459(4) Uani 1.000000 .
O6 O 0.7656(3) 0.59046(6) 0.65675(18) 0.0561(5) Uani 1.000000 .
N1 N 0.4799(3) 0.50141(5) 0.16197(16) 0.0281(3) Uani 1.000000 .
O7 O 0.8507(4) 0.55353(5) 0.4357(2) 0.0630(5) Uani 1.000000 .
C7 C 0.5754(4) 0.70028(6) 0.6822(2) 0.0336(4) Uani 1.000000 .
H7a H 0.561(2) 0.7096(3) 0.7808(3) 0.0504(6) Uiso 1.000000 GR
H7b H 0.5257(18) 0.67117(10) 0.6728(13) 0.0504(6) Uiso 1.000000 GR
H7c H 0.7335(5) 0.7025(4) 0.6580(11) 0.0504(6) Uiso 1.000000 GR
C1 C 0.5868(3) 0.53703(6) 0.0780(2) 0.0311(4) Uani 1.000000 .
H1c H 0.4696(3) 0.55824(6) 0.0526(2) 0.0374(4) Uiso 1.000000 R
H1d H 0.7063(3) 0.55063(6) 0.1402(2) 0.0374(4) Uiso 1.000000 R
C3 C 0.6590(4) 0.47177(6) 0.2318(2) 0.0369(4) Uani 1.000000 .
H3a H 0.7491(19) 0.4597(4) 0.1578(3) 0.0553(6) Uiso 1.000000 GR
H3b H 0.7581(18) 0.48739(12) 0.3001(13) 0.0553(6) Uiso 1.000000 GR
H3c H 0.5837(4) 0.4493(3) 0.2818(15) 0.0553(6) Uiso 1.000000 GR
C4 C 0.3472(4) 0.52052(7) 0.2814(2) 0.0395(4) Uani 1.000000 .
H4a H 0.4521(5) 0.5347(5) 0.3504(10) 0.0592(7) Uiso 1.000000 GR
H4b H 0.238(2) 0.5407(4) 0.2402(3) 0.0592(7) Uiso 1.000000 GR
H4c H 0.267(2) 0.49838(10) 0.3299(12) 0.0592(7) Uiso 1.000000 GR
C2 C 0.6900(3) 0.52171(6) -0.0592(2) 0.0316(4) Uani 1.000000 .
H2a H 0.8179(3) 0.50278(6) -0.0329(2) 0.0379(5) Uiso 1.000000 R
H2b H 0.7510(3) 0.54601(6) -0.1096(2) 0.0379(5) Uiso 1.000000 R
C6 C 1.1001(4) 0.61877(8) 0.5110(3) 0.0447(5) Uani 1.000000 .
H6a H 1.2108(8) 0.6016(3) 0.5663(17) 0.0670(8) Uiso 1.000000 GR
H6b H 1.1473(15) 0.6220(5) 0.4132(3) 0.0670(8) Uiso 1.000000 GR
H6c H 1.0907(8) 0.6463(2) 0.5557(18) 0.0670(8) Uiso 1.000000 GR
C5 C 1.0998(6) 0.65535(11) -0.1038(3) 0.0651(9) Uani 1.000000 .
H5a H 1.2505(16) 0.6502(6) -0.1376(15) 0.0977(13) Uiso 1.000000 GR
H5b H 0.985(3) 0.6463(6) -0.1768(9) 0.0977(13) Uiso 1.000000 GR
H5c H 1.082(4) 0.68524(12) -0.0852(7) 0.0977(13) Uiso 1.000000 GR
H1a H 0.985(7) 0.7298(12) 0.262(4) 0.080(12) Uiso 1.000000 .
H1b H 0.972(7) 0.7175(14) 0.385(5) 0.098(14) Uiso 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.3698(17) . ?
Ca1 O8 2.3195(14) . ?
Ca1 O4 2.3355(15) 1_455 ?
Ca1 O9 2.3315(15) 4_575 ?
Ca1 O5 2.2910(16) . ?
Ca1 O2 2.2979(16) . ?
S1 O4 1.4543(14) . ?
S1 O3 1.4438(14) . ?
S1 O2 1.4462(15) . ?
S1 C5 1.743(2) . ?
S3 O8 1.4593(13) . ?
S3 O9 1.4567(14) . ?
S3 O10 1.4497(15) . ?
S3 C7 1.753(2) . ?
S2 O5 1.4584(15) . ?
S2 O6 1.4485(17) . ?
S2 O7 1.4376(17) . ?
S2 C6 1.756(2) . ?
O1 H1a 0.73(4) . ?
O1 H1b 0.74(5) . ?
N1 C1 1.512(2) . ?
N1 C3 1.508(2) . ?
N1 C4 1.503(3) . ?
N1 C2 1.509(2) 3_665 ?
C7 H7a 0.9600 . ?
C7 H7b 0.9600 . ?
C7 H7c 0.9600 . ?
C1 H1c 0.9700 . ?
C1 H1d 0.9700 . ?
C1 C2 1.507(3) . ?
C3 H3a 0.9600 . ?
C3 H3b 0.9600 . ?
C3 H3c 0.9600 . ?
C4 H4a 0.9600 . ?
C4 H4b 0.9600 . ?
C4 H4c 0.9600 . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C6 H6a 0.9600 . ?
C6 H6b 0.9600 . ?
C6 H6c 0.9600 . ?
C5 H5a 0.9600 . ?
C5 H5b 0.9600 . ?
C5 H5c 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Ca1 O1 83.06(6) . . ?
O4 Ca1 O1 169.15(6) 1_455 . ?
O4 Ca1 O8 94.62(5) 1_455 . ?
O9 Ca1 O1 84.17(6) 4_575 . ?
O9 Ca1 O8 88.92(5) 4_575 . ?
O9 Ca1 O4 85.19(5) 4_575 1_455 ?
O5 Ca1 O1 96.92(6) . . ?
O5 Ca1 O8 89.20(6) . . ?
O5 Ca1 O4 93.64(5) . 1_455 ?
O5 Ca1 O9 177.70(6) . 4_575 ?
O2 Ca1 O1 85.41(6) . . ?
O2 Ca1 O8 167.81(5) . . ?
O2 Ca1 O4 97.44(6) . 1_455 ?
O2 Ca1 O9 93.85(6) . 4_575 ?
O2 Ca1 O5 88.26(6) . . ?
O3 S1 O4 111.92(9) . . ?
O2 S1 O4 112.83(9) . . ?
O2 S1 O3 110.93(9) . . ?
C5 S1 O4 107.00(11) . . ?
C5 S1 O3 107.44(14) . . ?
C5 S1 O2 106.33(14) . . ?
O9 S3 O8 111.12(8) . . ?
O10 S3 O8 110.69(9) . . ?
O10 S3 O9 112.78(9) . . ?
C7 S3 O8 106.76(9) . . ?
C7 S3 O9 106.57(9) . . ?
C7 S3 O10 108.61(10) . . ?
O6 S2 O5 110.77(11) . . ?
O7 S2 O5 112.31(11) . . ?
O7 S2 O6 113.57(12) . . ?
C6 S2 O5 105.46(11) . . ?
C6 S2 O6 106.99(11) . . ?
C6 S2 O7 107.20(12) . . ?
H1a O1 Ca1 128(3) . . ?
H1b O1 Ca1 121(3) . . ?
H1b O1 H1a 109(4) . . ?
S3 O8 Ca1 152.14(8) . . ?
S1 O4 Ca1 158.86(9) . 1_655 ?
S3 O9 Ca1 138.86(8) . 4_576 ?
S2 O5 Ca1 152.10(10) . . ?
S1 O2 Ca1 153.73(10) . . ?
C3 N1 C1 112.26(14) . . ?
C4 N1 C1 108.75(15) . . ?
C4 N1 C3 107.84(15) . . ?
C2 N1 C1 108.02(14) 3_665 . ?
C2 N1 C3 112.14(14) 3_665 . ?
C2 N1 C4 107.68(14) 3_665 . ?
H7a C7 S3 109.5 . . ?
H7b C7 S3 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 S3 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
H1c C1 N1 109.04(9) . . ?
H1d C1 N1 109.04(9) . . ?
H1d C1 H1c 107.8 . . ?
C2 C1 N1 112.76(14) . . ?
C2 C1 H1c 109.04(11) . . ?
C2 C1 H1d 109.04(10) . . ?
H3a C3 N1 109.5 . . ?
H3b C3 N1 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 N1 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
H4a C4 N1 109.5 . . ?
H4b C4 N1 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 N1 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
C1 C2 N1 113.51(14) . 3_665 ?
H2a C2 N1 108.87(9) . 3_665 ?
H2a C2 C1 108.87(11) . . ?
H2b C2 N1 108.87(9) . 3_665 ?
H2b C2 C1 108.87(10) . . ?
H2b C2 H2a 107.7 . . ?
H6a C6 S2 109.5 . . ?
H6b C6 S2 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 S2 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
H5a C5 S1 109.5 . . ?
H5b C5 S1 109.5 . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 S1 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca1 O8 S3 O9 95.54(19) . . . . ?
Ca1 O8 S3 O10 -138.33(18) . . . . ?
Ca1 O8 S3 C7 -20.3(2) . . . . ?
Ca1 O4 S1 O3 108.8(3) 1_655 . . . ?
Ca1 O4 S1 O2 -125.2(3) 1_655 . . . ?
Ca1 O4 S1 C5 -8.6(3) 1_655 . . . ?
Ca1 O9 S3 O8 -172.94(12) 4_576 . . . ?
Ca1 O9 S3 O10 62.09(15) 4_576 . . . ?
Ca1 O9 S3 C7 -57.00(15) 4_576 . . . ?
Ca1 O5 S2 O6 145.8(2) . . . . ?
Ca1 O5 S2 O7 -86.0(2) . . . . ?
Ca1 O5 S2 C6 30.4(3) . . . . ?
Ca1 O2 S1 O4 15.2(3) . . . . ?
Ca1 O2 S1 O3 141.7(3) . . . . ?
Ca1 O2 S1 C5 -101.8(3) . . . . ?
N1 C1 C2 N1 56.74(15) . . . 3_665 ?
N1 C2 C1 N1 56.74(15) 3_665 . . . ?


_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_2_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc2k9q4r
_database_code_depnum_ccdc_archive 'CCDC 2362824'
loop_
_audit_author_name
_audit_author_address
'aishwarya chauhan'
;Indian Institute of Technology Delhi
India
;
_audit_update_record             
;
2024-08-05 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_audit_creation_date             2024-07-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_formula_moiety         'C6 H26 Ca2 O22 S6, C12 H14 N2'
_chemical_formula_sum            'C18 H40 Ca2 N2 O22 S6'
_chemical_formula_weight         909.071
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ca 0.23320 0.31634 8.62660 7.38730 1.58990 1.02110 10.44210 0.65990 85.74840
178.43700 1.37510 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   5.8064(6)
_cell_length_b                   9.5980(11)
_cell_length_c                   16.929(2)
_cell_angle_alpha                88.105(4)
_cell_angle_beta                 84.771(4)
_cell_angle_gamma                79.178(4)
_cell_volume                     922.67(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.16
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7100
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0613 before and 0.0531 after correction.
The Ratio of minimum to maximum transmission is 0.9521.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       block
_exptl_crystal_F_000             475.549
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.066
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9985
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33514
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9985
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.16
_diffrn_ambient_temperature      298.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                4157
_reflns_number_total             4602
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.4023
_refine_diff_density_min         -0.6059
_refine_diff_density_rms         0.1476
_refine_ls_d_res_high            0.7482
_refine_ls_d_res_low             9.4260
_refine_ls_goodness_of_fit_ref   1.0291
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4602
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.0291
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0656P)²+0.2521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0949
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H), C5(Ha), C4(Hb), C7(Hc)
2.b Idealised Me refined as rotating group:
 C9(Hd,He,Hf), C1(H1a,H1b,H1c), C2(H2a,H2b,H2c), C3(H3a,H3b,H3c)
;
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_refinement_flags_posn
Ca1 Ca 0.05904(5) 0.42958(3) 0.342454(16) 0.02241(9) Uani 1.000000 .
S3 S 0.42041(6) 0.10830(4) 0.25218(2) 0.02478(10) Uani 1.000000 .
S1 S -0.18007(6) 0.63567(4) 0.17443(2) 0.02612(10) Uani 1.000000 .
S2 S 0.29906(6) 0.29112(4) 0.53211(2) 0.02505(10) Uani 1.000000 .
O1 O -0.0762(2) 0.51340(12) 0.22149(7) 0.0373(3) Uani 1.000000 .
O8 O 0.4242(2) 0.07185(14) 0.16999(7) 0.0410(3) Uani 1.000000 .
O2 O -0.1132(2) 0.61585(15) 0.09066(7) 0.0448(3) Uani 1.000000 .
O3 O -0.4340(2) 0.67256(15) 0.19233(8) 0.0424(3) Uani 1.000000 .
O10 O -0.2068(3) 0.27936(17) 0.37600(9) 0.0484(4) Uani 1.000000 .
O11 O 0.3315(3) 0.58134(17) 0.32798(10) 0.0479(4) Uani 1.000000 .
O9 O 0.6540(2) 0.09073(15) 0.27948(9) 0.0450(3) Uani 1.000000 .
N1 N 0.5788(2) 0.29764(13) 0.05935(7) 0.0276(3) Uani 1.000000 .
O7 O 0.2849(2) 0.24964(13) 0.26798(8) 0.0454(3) Uani 1.000000 .
O6 O 0.5512(2) 0.24848(17) 0.53058(9) 0.0515(4) Uani 1.000000 .
O4 O 0.2265(3) 0.35042(18) 0.45716(8) 0.0567(4) Uani 1.000000 .
O5 O 0.2088(3) 0.38379(15) 0.59777(8) 0.0522(4) Uani 1.000000 .
C6 C 0.9120(2) 0.06373(15) 0.01216(8) 0.0246(3) Uani 1.000000 .
C8 C 0.7728(3) 0.26149(17) 0.09832(10) 0.0325(3) Uani 1.000000 .
H H 0.7937(3) 0.31521(17) 0.14093(10) 0.0390(4) Uiso 1.000000 R
C5 C 0.7103(3) 0.10636(17) -0.02776(9) 0.0296(3) Uani 1.000000 .
Ha H 0.6864(3) 0.05608(17) -0.07139(9) 0.0356(4) Uiso 1.000000 R
C4 C 0.5466(3) 0.22255(17) -0.00271(9) 0.0306(3) Uani 1.000000 .
Hb H 0.4114(3) 0.24950(17) -0.02923(9) 0.0368(4) Uiso 1.000000 R
C7 C 0.9411(3) 0.14564(17) 0.07575(9) 0.0312(3) Uani 1.000000 .
Hc H 1.0753(3) 0.12172(17) 0.10308(9) 0.0374(4) Uiso 1.000000 R
C9 C 0.3895(3) 0.41493(18) 0.08792(11) 0.0374(4) Uani 1.000000 .
Hd H 0.2819(14) 0.4407(10) 0.0478(3) 0.0561(6) Uiso 1.000000 GR
He H 0.3069(16) 0.3850(5) 0.1353(5) 0.0561(6) Uiso 1.000000 GR
Hf H 0.4568(4) 0.4953(5) 0.0993(8) 0.0561(6) Uiso 1.000000 GR
C1 C -0.0618(4) 0.7792(2) 0.20371(13) 0.0442(4) Uani 1.000000 .
H1a H 0.1056(5) 0.7605(7) 0.1911(8) 0.0663(6) Uiso 1.000000 GR
H1b H -0.130(2) 0.8638(4) 0.1762(7) 0.0663(6) Uiso 1.000000 GR
H1c H -0.096(2) 0.7918(10) 0.25986(19) 0.0663(6) Uiso 1.000000 GR
C2 C 0.2729(4) -0.0104(2) 0.30789(13) 0.0505(5) Uani 1.000000 .
H2a H 0.267(3) 0.0102(12) 0.36324(15) 0.0758(7) Uiso 1.000000 GR
H2b H 0.1158(11) -0.0007(13) 0.2922(7) 0.0758(7) Uiso 1.000000 GR
H2c H 0.3554(17) -0.1057(2) 0.2987(8) 0.0758(7) Uiso 1.000000 GR
C3 C 0.1759(4) 0.1386(2) 0.54989(14) 0.0530(5) Uani 1.000000 .
H3a H 0.0077(5) 0.1650(3) 0.5575(10) 0.0795(8) Uiso 1.000000 GR
H3b H 0.219(3) 0.0769(9) 0.5053(5) 0.0795(8) Uiso 1.000000 GR
H3c H 0.234(2) 0.0902(10) 0.5966(6) 0.0795(8) Uiso 1.000000 GR
H11a H 0.406(5) 0.606(3) 0.2845(18) 0.072(8) Uiso 1.000000 .
H10a H -0.263(5) 0.237(3) 0.3477(16) 0.057(7) Uiso 1.000000 .
H10b H -0.288(6) 0.277(3) 0.426(2) 0.090(10) Uiso 1.000000 .
H11b H 0.387(6) 0.606(3) 0.365(2) 0.088(11) Uiso 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.3246(11) . ?
Ca1 O10 2.3253(13) . ?
Ca1 O11 2.3355(14) . ?
Ca1 O7 2.2988(12) . ?
Ca1 O4 2.2940(13) . ?
Ca1 O5 2.3321(13) 2_566 ?
S3 O8 1.4431(12) . ?
S3 O9 1.4506(12) . ?
S3 O7 1.4546(12) . ?
S3 C2 1.7516(19) . ?
S1 O1 1.4614(11) . ?
S1 O2 1.4449(12) . ?
S1 O3 1.4564(12) . ?
S1 C1 1.7540(19) . ?
S2 O6 1.4423(13) . ?
S2 O4 1.4391(13) . ?
S2 O5 1.4440(13) . ?
S2 C3 1.752(2) . ?
O10 H10a 0.77(3) . ?
O10 H10b 0.93(3) . ?
O11 H11a 0.87(3) . ?
O11 H11b 0.79(3) . ?
N1 C8 1.341(2) . ?
N1 C4 1.340(2) . ?
N1 C9 1.4777(19) . ?
C6 C6 1.482(3) 2_755 ?
C6 C5 1.3938(19) . ?
C6 C7 1.394(2) . ?
C8 H 0.9300 . ?
C8 C7 1.374(2) . ?
C5 Ha 0.9300 . ?
C5 C4 1.374(2) . ?
C4 Hb 0.9300 . ?
C7 Hc 0.9300 . ?
C9 Hd 0.9600 . ?
C9 He 0.9600 . ?
C9 Hf 0.9600 . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?
C2 H2a 0.9600 . ?
C2 H2b 0.9600 . ?
C2 H2c 0.9600 . ?
C3 H3a 0.9600 . ?
C3 H3b 0.9600 . ?
C3 H3c 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Ca1 O1 98.20(5) . . ?
O11 Ca1 O1 89.23(5) . . ?
O11 Ca1 O10 171.89(5) . . ?
O7 Ca1 O1 84.16(5) . . ?
O7 Ca1 O10 88.20(5) . . ?
O7 Ca1 O11 95.82(6) . . ?
O4 Ca1 O1 174.65(5) . . ?
O4 Ca1 O10 86.51(6) . . ?
O4 Ca1 O11 86.22(5) . . ?
O4 Ca1 O7 93.50(6) . . ?
O5 Ca1 O1 87.73(5) 2_566 . ?
O5 Ca1 O10 89.39(6) 2_566 . ?
O5 Ca1 O11 87.66(6) 2_566 . ?
O5 Ca1 O7 171.12(5) 2_566 . ?
O5 Ca1 O4 94.88(6) 2_566 . ?
O9 S3 O8 112.84(8) . . ?
O7 S3 O8 111.57(8) . . ?
O7 S3 O9 111.77(8) . . ?
C2 S3 O8 106.76(10) . . ?
C2 S3 O9 106.90(10) . . ?
C2 S3 O7 106.54(9) . . ?
O2 S1 O1 111.65(7) . . ?
O3 S1 O1 111.82(8) . . ?
O3 S1 O2 112.60(8) . . ?
C1 S1 O1 106.04(9) . . ?
C1 S1 O2 107.48(10) . . ?
C1 S1 O3 106.80(9) . . ?
O4 S2 O6 112.07(9) . . ?
O5 S2 O6 110.85(9) . . ?
O5 S2 O4 112.88(10) . . ?
C3 S2 O6 107.59(11) . . ?
C3 S2 O4 106.97(10) . . ?
C3 S2 O5 106.07(10) . . ?
S1 O1 Ca1 147.15(7) . . ?
H10a O10 Ca1 127(2) . . ?
H10b O10 Ca1 123(2) . . ?
H10b O10 H10a 108(3) . . ?
H11a O11 Ca1 127.8(19) . . ?
H11b O11 Ca1 122(2) . . ?
H11b O11 H11a 109(3) . . ?
C4 N1 C8 120.68(13) . . ?
C9 N1 C8 120.22(13) . . ?
C9 N1 C4 118.96(13) . . ?
S3 O7 Ca1 156.75(9) . . ?
S2 O4 Ca1 170.99(10) . . ?
S2 O5 Ca1 152.48(10) . 2_566 ?
C7 C6 C5 117.32(13) . . ?
H C8 N1 119.75(8) . . ?
C7 C8 N1 120.50(14) . . ?
C7 C8 H 119.75(9) . . ?
Ha C5 C6 119.97(8) . . ?
C4 C5 C6 120.06(14) . . ?
C4 C5 Ha 119.97(9) . . ?
C5 C4 N1 120.98(14) . . ?
Hb C4 N1 119.51(8) . . ?
Hb C4 C5 119.51(9) . . ?
C8 C7 C6 120.43(14) . . ?
Hc C7 C6 119.78(8) . . ?
Hc C7 C8 119.78(9) . . ?
Hd C9 N1 109.5 . . ?
He C9 N1 109.5 . . ?
He C9 Hd 109.5 . . ?
Hf C9 N1 109.5 . . ?
Hf C9 Hd 109.5 . . ?
Hf C9 He 109.5 . . ?
H1a C1 S1 109.5 . . ?
H1b C1 S1 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 S1 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
H2a C2 S3 109.5 . . ?
H2b C2 S3 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 S3 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H3a C3 S2 109.5 . . ?
H3b C3 S2 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 S2 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca1 O1 S1 O2 152.01(14) . . . . ?
Ca1 O1 S1 O3 -80.80(16) . . . . ?
Ca1 O1 S1 C1 35.24(17) . . . . ?
Ca1 O7 S3 O8 154.4(2) . . . . ?
Ca1 O7 S3 O9 -78.2(2) . . . . ?
Ca1 O7 S3 C2 38.3(3) . . . . ?
Ca1 O5 S2 O6 148.6(2) 2_566 . . . ?
Ca1 O5 S2 O4 21.9(2) 2_566 . . . ?
Ca1 O5 S2 C3 -94.9(2) 2_566 . . . ?
N1 C8 C7 C6 -0.23(19) . . . . ?
N1 C4 C5 C6 0.89(19) . . . . ?
C6 C6 C5 C4 178.18(17) 2_755 . . . ?
C6 C6 C7 C8 -178.49(17) 2_755 . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
