# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2210823'
loop_
_audit_author_name
_audit_author_address
'Lin-Mei Zhang and Yinan Kong'
;Jinan University
China
;
_audit_update_record             
;
2022-10-02 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;
_audit_creation_date             2022-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C48 H112 N16 S16 Sn4 Zn8)'
_chemical_formula_sum            'C12 H28 N4 S4 Sn Zn2'
_chemical_formula_weight         606.05
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Zn Zn 0.2839 1.4301 '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      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   10.0687(4)
_cell_length_b                   10.0687(4)
_cell_length_c                   20.8088(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2109.57(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7701
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.47
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.829
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1506 before and 0.0804 after correction.
The Ratio of minimum to maximum transmission is 0.7955.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pale-yellow
_exptl_crystal_colour_primary    pale-yellow
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13160
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         3.467
_diffrn_ambient_temperature      119.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1160
_reflns_number_total             1225
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0089P)²+13.3008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0588
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.98(3)
 0.02(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
3.a Ternary CH refined with riding coordinates:
 C1(H1)
3.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn -1.0000 -1.0000 -0.5000 0.01158(17) Uani 1 4 d S T P . .
Zn1 Zn -1.2500 -1.02651(8) -0.6250 0.0144(2) Uani 1 2 d S T P . .
S1 S -1.11173(14) -1.15974(13) -0.56576(6) 0.0138(3) Uani 1 1 d . . . . .
N1 N -1.3438(5) -0.8711(5) -0.5756(2) 0.0164(10) Uani 1 1 d . . . . .
H1A H -1.4299 -0.8639 -0.5883 0.020 Uiso 1 1 calc R . . . .
H1B H -1.3422 -0.8867 -0.5325 0.020 Uiso 1 1 calc R . . . .
C1 C -1.2708(7) -0.7479(6) -0.5907(3) 0.0320(15) Uani 1 1 d . . . . .
H1 H -1.1878 -0.7486 -0.5642 0.038 Uiso 1 1 calc R . . . .
C2 C -1.3469(7) -0.6220(6) -0.5729(3) 0.0235(13) Uani 1 1 d . . . . .
H2A H -1.4342 -0.6226 -0.5948 0.028 Uiso 1 1 calc R . . . .
H2B H -1.3631 -0.6210 -0.5260 0.028 Uiso 1 1 calc R . . . .
C3 C -1.2719(9) -0.4986(8) -0.5917(3) 0.045(2) Uani 1 1 d . . . . .
H3A H -1.3296 -0.4204 -0.5845 0.054 Uiso 1 1 calc R . . . .
H3B H -1.1933 -0.4894 -0.5635 0.054 Uiso 1 1 calc R . . . .


_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 S1 2.3927(13) 4_354 ?
Sn1 S1 2.3927(13) . ?
Sn1 S1 2.3927(13) 2_335 ?
Sn1 S1 2.3927(13) 3_534 ?
Zn1 S1 2.2928(14) . ?
Zn1 S1 2.2928(14) 5_253 ?
Zn1 N1 2.097(5) . ?
Zn1 N1 2.097(5) 5_253 ?
N1 C1 1.475(8) . ?
C1 C1 1.489(13) 5_253 ?
C1 C2 1.526(9) . ?
C2 C3 1.506(10) . ?
C3 C3 1.453(13) 5_253 ?

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
S1 Sn1 S1 109.09(3) 4_354 2_335 ?
S1 Sn1 S1 109.09(3) 2_335 3_534 ?
S1 Sn1 S1 109.09(3) 3_534 . ?
S1 Sn1 S1 110.23(6) 2_335 . ?
S1 Sn1 S1 110.23(6) 4_354 3_534 ?
S1 Sn1 S1 109.09(3) 4_354 . ?
S1 Zn1 S1 108.39(8) 5_253 . ?
N1 Zn1 S1 116.51(13) . . ?
N1 Zn1 S1 116.51(13) 5_253 5_253 ?
N1 Zn1 S1 115.27(14) . 5_253 ?
N1 Zn1 S1 115.27(14) 5_253 . ?
N1 Zn1 N1 83.5(3) . 5_253 ?
Zn1 S1 Sn1 101.52(5) . . ?
C1 N1 Zn1 107.4(4) . . ?
N1 C1 C1 110.1(5) . 5_253 ?
N1 C1 C2 113.4(5) . . ?
C1 C1 C2 111.9(5) 5_253 . ?
C3 C2 C1 111.8(6) . . ?
C3 C3 C2 113.6(5) 5_253 . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.98(3)
2 0.02(3)

####################################################################### 
# 
# 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-me-cu
_database_code_depnum_ccdc_archive 'CCDC 2210824'
loop_
_audit_author_name
_audit_author_address
'Lin-Mei Zhang and Yinan Kong'
;Jinan University
China
;
_audit_update_record             
;
2022-10-02 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;
_audit_creation_date             2022-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C64 H144 N16 S16 Sn4 Zn8)'
_chemical_formula_sum            'C16 H36 N4 S4 Sn Zn2'
_chemical_formula_weight         662.16
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn Sn S N C'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x, -y+1/2, -z+1/4'
'-x, y+1/2, -z+1/4'
'-y, -x+1/2, z+1/4'
'y, x+1/2, z+1/4'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1, -z+3/4'
'-x+1/2, y+1, -z+3/4'
'-y+1/2, -x+1, z+3/4'
'y+1/2, x+1, z+3/4'

_cell_length_a                   13.44118(7)
_cell_length_b                   13.44118(7)
_cell_length_c                   14.28207(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2580.27(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3104
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.3450
_cell_measurement_theta_min      4.6630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.900
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3389
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.925
_diffrn_reflns_theta_min         6.587
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.963
_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  30.00   0.50    0.50    --   -2.20  73.00 121.00   58
  2  ω     76.00 135.00   0.50    0.50    --  106.30 -65.00-140.00  118
  3  ω     30.00  55.00   0.50    0.50    --  106.30 -65.00-140.00   50
  4  ω    -39.00  31.00   0.50    0.50    --   -2.20 -82.00 -60.00  140
  5  ω     86.00 194.00   0.50    0.50    --  106.30  38.00 -30.00  216
  6  ω     80.00 118.00   0.50    0.50    --  106.30  57.00-120.00   76
  7  ω    165.00 191.00   0.50    0.50    --  106.30  57.00-120.00   52
  8  ω    115.00 140.00   0.50    0.50    --  106.30  73.00 121.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0992982000
_diffrn_orient_matrix_UB_12      0.0265716000
_diffrn_orient_matrix_UB_13      -0.0476635000
_diffrn_orient_matrix_UB_21      0.0178350000
_diffrn_orient_matrix_UB_22      -0.0820467000
_diffrn_orient_matrix_UB_23      -0.0733880000
_diffrn_orient_matrix_UB_31      -0.0542865000
_diffrn_orient_matrix_UB_32      -0.0755026000
_diffrn_orient_matrix_UB_33      0.0631366000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.699
_reflns_Friedel_fraction_full    0.913
_reflns_Friedel_fraction_max     0.872
_reflns_number_gt                1275
_reflns_number_total             1276
_reflns_odcompleteness_completeness 98.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 
;
 Flack x determined using 518 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.129
_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)+(0.0516P)²+3.5447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0750
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.000000 0.000000 0.000000 0.01289(18) Uani 1 4 d S T P . .
Zn1 Zn 0.00610(7) 0.250000 0.125000 0.0156(2) Uani 1 2 d S T P . .
S1 S -0.09079(8) 0.11334(8) 0.09611(8) 0.0159(3) Uani 1 1 d . . . . .
N1 N 0.1207(3) 0.2899(3) 0.0343(3) 0.0203(8) Uani 1 1 d . . . . .
H1 H 0.128760 0.234672 -0.009782 0.024 Uiso 1 1 calc R . . . .
C1 C 0.1022(4) 0.3799(4) -0.0224(4) 0.0264(11) Uani 1 1 d . . . . .
H1A H 0.041019 0.372235 -0.056329 0.040 Uiso 1 1 calc GR . . . .
H1B H 0.155981 0.389139 -0.065784 0.040 Uiso 1 1 calc GR . . . .
H1C H 0.097590 0.436793 0.017984 0.040 Uiso 1 1 calc GR . . . .
C2 C 0.2125(3) 0.2939(3) 0.0907(4) 0.0227(11) Uani 1 1 d . . . . .
H2 H 0.211175 0.355500 0.127445 0.027 Uiso 1 1 calc R . . . .
C3 C 0.3061(4) 0.2950(4) 0.0312(5) 0.0330(13) Uani 1 1 d . . . . .
H3A H 0.306205 0.353906 -0.008049 0.040 Uiso 1 1 calc R . . . .
H3B H 0.306456 0.237159 -0.009487 0.040 Uiso 1 1 calc R . . . .
C4 C 0.4010(4) 0.2943(4) 0.0927(6) 0.0437(16) Uani 1 1 d . . . . .
H4A H 0.459410 0.292054 0.052859 0.052 Uiso 1 1 calc R . . . .
H4B H 0.403861 0.355020 0.129311 0.052 Uiso 1 1 calc R . . . .


_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 S1 2.3863(10) . ?
Sn1 S1 2.3863(10) 4 ?
Sn1 S1 2.3863(10) 3 ?
Sn1 S1 2.3863(10) 2 ?
Zn1 S1 2.2892(11) . ?
Zn1 S1 2.2892(11) 5 ?
Zn1 N1 2.083(4) . ?
Zn1 N1 2.083(4) 5 ?
N1 C1 1.477(6) . ?
N1 C2 1.474(6) . ?
C2 C2 1.535(10) 5 ?
C2 C3 1.519(7) . ?
C3 C4 1.548(9) . ?
C4 C4 1.508(14) 5 ?

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
S1 Sn1 S1 109.32(3) . 4 ?
S1 Sn1 S1 109.33(3) 4 3 ?
S1 Sn1 S1 109.33(3) . 2 ?
S1 Sn1 S1 109.33(3) 2 3 ?
S1 Sn1 S1 109.76(5) . 3 ?
S1 Sn1 S1 109.76(5) 4 2 ?
S1 Zn1 S1 110.65(6) 5 . ?
N1 Zn1 S1 121.03(11) 5 5 ?
N1 Zn1 S1 109.03(11) . 5 ?
N1 Zn1 S1 109.03(11) 5 . ?
N1 Zn1 S1 121.03(11) . . ?
N1 Zn1 N1 84.6(2) 5 . ?
Zn1 S1 Sn1 108.96(4) . . ?
C1 N1 Zn1 115.3(3) . . ?
C2 N1 Zn1 106.8(3) . . ?
C2 N1 C1 114.2(4) . . ?
N1 C2 C2 108.7(3) . 5 ?
N1 C2 C3 112.8(5) . . ?
C3 C2 C2 111.4(4) . 5 ?
C2 C3 C4 111.4(5) . . ?
C4 C4 C3 110.6(4) 5 . ?

_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 2.817
_oxdiff_exptl_absorpt_empirical_full_min 0.794
