# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_c8
_database_code_depnum_ccdc_archive 'CCDC 2313671'
loop_
_audit_author_name
_audit_author_address
'Meihong Duan'
;China West Normal University
China
;
_audit_update_record             
;
2023-12-12 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_audit_creation_date             2022-06-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(O16 P4 Sn4), Cl, 3(H4 N)'
_chemical_formula_sum            'Cl H12 N3 O8 P2 Sn2'
_chemical_formula_weight         516.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOPClSn
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.6614(15)
_cell_length_b                   9.9609(16)
_cell_length_c                   13.465(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1295.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1350
_cell_measurement_temperature    297.34(11)
_cell_measurement_theta_max      28.6390
_cell_measurement_theta_min      2.9640
_shelx_estimated_absorpt_T_max   0.751
_shelx_estimated_absorpt_T_min   0.624
_exptl_absorpt_coefficient_mu    4.335
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 4 13 0.0520
-1 10 13 0.0369
-12 0 -10 0.0566
12 6 2 0.0569
4 12 9 0.0391
-13 2 6 0.0430
-13 -5 0 0.0549
4 -11 -11 0.0307
8 -9 -10 0.0404
-11 -8 3 0.0568
7 11 -6 0.0517
5 9 -12 0.0566
-6 8 13 0.0400
-3 -13 7 0.0615
3 -7 16 0.0646
0 2 -19 0.0586
-10 5 -11 0.0558
0 8 15 0.0376
-12 5 -4 0.0491
12 0 10 0.0630
-14 2 -1 0.0456
13 3 5 0.0598
-10 -1 13 0.0453
2 14 2 0.0435
-4 -13 1 0.0579
-3 -5 17 0.0516
-3 13 4 0.0427
0 12 -9 0.0507
-2 3 19 0.0389
-4 11 -11 0.0526

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8.7445 4.3053 13.3263 -0.0725 0.9016 0.4265
-1.0213 10.1447 13.0612 -0.0231 0.2709 0.9623
-11.7711 0.3404 -9.5150 0.0794 -0.9968 0.0091
12.0966 6.2944 1.7014 -0.6467 0.7555 0.1046
4.4913 11.5341 8.8117 -0.4084 0.4753 0.7793
-12.8720 1.7740 5.7246 0.5332 -0.6245 0.5707
-12.6640 -5.1177 -0.4720 0.6501 -0.7598 0.0090
4.2757 -10.6550 -10.8542 0.0071 -0.0057 -1.0000
7.6506 -8.7958 -10.2879 -0.1752 0.2072 -0.9625
-10.8401 -8.0933 3.4284 0.8507 -0.5201 -0.0765
7.3773 10.9799 -5.8183 -0.9439 0.2252 0.2413
5.3709 9.1098 -12.3606 -0.9968 -0.0794 -0.0088
-5.5322 8.1494 13.4249 0.2334 0.0167 0.9722
-3.2193 -12.5794 7.1274 0.9196 0.0740 -0.3858
2.5424 -7.4945 15.6703 0.7598 0.6501 0.0089
-0.1651 1.6208 -18.8749 -0.6684 -0.5707 -0.4770
-10.1055 4.7771 -10.9615 -0.2290 -0.9594 0.1648
0.0174 8.2936 15.3326 0.1000 0.4097 0.9067
-12.4517 4.9991 -3.6463 0.0718 -0.8891 0.4521
11.6907 -0.1464 9.7143 -0.0794 0.9968 0.0092
-13.5110 1.6152 -0.7935 0.3554 -0.8535 0.3811
12.7638 2.7106 5.4549 -0.3835 0.9235 0.0093
-9.6449 -1.2054 13.3233 0.8039 -0.1911 0.5633
2.4834 13.6824 2.4166 -0.6434 0.1553 0.7496
-4.4009 -13.2725 0.5163 0.7820 -0.1882 -0.5941
-2.8250 -4.7622 17.4386 0.8698 0.3619 0.3354
-3.3924 13.2807 3.9651 -0.3775 -0.1550 0.9130
-0.3751 12.2712 -9.2136 -0.8502 -0.3524 0.3911
-1.5005 2.7646 18.5163 0.5093 0.4374 0.7411
-3.8282 10.5510 -11.3401 -0.7212 -0.6164 0.3159

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4098
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.707
_diffrn_reflns_theta_min         2.937
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.34(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  40.00   1.00    7.41    --   11.16 -99.00 -90.00   41
  2  ω    -56.00  22.00   1.00    7.41    --   11.16 -57.00   0.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0337241000
_diffrn_orient_matrix_UB_12      -0.0465055000
_diffrn_orient_matrix_UB_13      0.0317155000
_diffrn_orient_matrix_UB_21      0.0608709000
_diffrn_orient_matrix_UB_22      -0.0048664000
_diffrn_orient_matrix_UB_23      0.0292835000
_diffrn_orient_matrix_UB_31      -0.0235474000
_diffrn_orient_matrix_UB_32      0.0537436000
_diffrn_orient_matrix_UB_33      0.0300934000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1126
_reflns_number_total             1590
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²+3.0148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1074
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H,H) groups
2. Others
 Sof(Cl2)=0.5*(1-FVAR(2))
 Sof(Cl1)=0.5*FVAR(2)
 Fixed Sof: H1A(0.5) H1B(0.5) H1C(0.5) H1D(0.5)
3.a Riding coordinates:
 N2(H2A,H2B,H2C), N2(H2D), N1(H1A,H1B,H1C), N1(H1D)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.61623(4) 0.34466(4) 0.37526(4) 0.02020(17) Uani 1 1 d . . . . .
P1 P 0.34477(16) 0.36179(15) 0.53080(14) 0.0189(4) Uani 1 1 d . . . . .
Cl1 Cl 0.500000 0.0386(9) 0.250000 0.118(3) Uani 0.802(13) 2 d S T P A 1
O1 O 0.4253(5) 0.3038(5) 0.4422(4) 0.0314(12) Uani 1 1 d . . . . .
O3 O 0.3261(5) 0.5137(4) 0.5146(4) 0.0257(11) Uani 1 1 d . . . . .
O2 O 0.2000(4) 0.2976(4) 0.5259(4) 0.0264(11) Uani 1 1 d . . . . .
O4 O 0.4144(6) 0.3331(5) 0.6278(4) 0.0402(14) Uani 1 1 d . . . . .
N2 N 0.6962(7) 0.3401(7) 0.6766(5) 0.048(2) Uani 1 1 d . . . . .
H2A H 0.746423 0.341314 0.621180 0.058 Uiso 1 1 d R . . . .
H2B H 0.714013 0.413514 0.712050 0.058 Uiso 1 1 d R . . . .
H2C H 0.717753 0.267654 0.712050 0.058 Uiso 1 1 d R . . . .
H2D H 0.604683 0.337914 0.660750 0.058 Uiso 1 1 d R . . . .
N1 N 0.000000 0.500000 0.500000 0.080(5) Uani 1 2 d S T P . .
H1A H -0.013530 0.513730 0.435410 0.096 Uiso 0.5 1 d R . . . .
H1B H -0.079180 0.474750 0.528150 0.096 Uiso 0.5 1 d R . . . .
H1C H 0.029550 0.575590 0.528150 0.096 Uiso 0.5 1 d R . . . .
H1D H 0.064580 0.434490 0.508470 0.096 Uiso 0.5 1 d R . . . .
Cl2 Cl 0.916(5) 0.571(3) 0.694(3) 0.14(2) Uani 0.099(6) 1 d . . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O1 2.093(5) . ?
Sn1 O3 2.122(5) 5_666 ?
Sn1 O2 2.106(5) 4_556 ?
P1 O1 1.537(5) . ?
P1 O3 1.540(4) . ?
P1 O2 1.539(4) . ?
P1 O4 1.497(6) . ?
Cl2 Cl2 2.22(7) 3_756 ?

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 Sn1 O3 93.41(18) . 5_666 ?
O1 Sn1 O2 86.32(19) . 4_556 ?
O2 Sn1 O3 84.52(18) 4_556 5_666 ?
O1 P1 O3 108.6(3) . . ?
O1 P1 O2 105.7(3) . . ?
O2 P1 O3 107.2(3) . . ?
O4 P1 O1 112.2(3) . . ?
O4 P1 O3 111.4(3) . . ?
O4 P1 O2 111.5(3) . . ?
P1 O1 Sn1 135.0(3) . . ?
P1 O3 Sn1 121.6(3) . 5_666 ?
P1 O2 Sn1 127.0(3) . 4_456 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.162
_oxdiff_exptl_absorpt_empirical_full_min 0.832
