# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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. 
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data_SnS-Fe
_database_code_depnum_ccdc_archive 'CCDC 2132500'
loop_
_audit_author_name
_audit_author_address
'Kaili Liu'
;University of Chinese Academy of Science
China
;
_audit_update_record             
;
2022-03-03 deposited with the CCDC.	2022-03-10 downloaded from the CCDC.
;
_audit_creation_date             2022-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'S14 Sn6, C8 H25.73 Fe N6, C8 H25 Fe N6, C2 H6 O2'
_chemical_formula_sum            'C18 H56.73 Fe2 N12 O2 S14 Sn6'
_chemical_formula_weight         1746.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
Fe Fe 0.3463 0.8444 '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'
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      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_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.6663(5)
_cell_length_b                   13.0707(2)
_cell_length_c                   18.7948(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.540(2)
_cell_angle_gamma                90
_cell_volume                     5195.60(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22536
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.1830
_cell_measurement_theta_min      1.8320
_shelx_estimated_absorpt_T_max   0.692
_shelx_estimated_absorpt_T_min   0.299
_exptl_absorpt_coefficient_mu    3.975
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             3363
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38430
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         1.832
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00  62.00   0.50    8.00    --  -28.00  45.00 180.00  360
  2  ω   -118.00  22.00   0.50    8.00    --  -28.00  45.00  90.00  280
  3  ω   -118.00 -38.00   0.50    8.00    --  -28.00  45.00   0.00  160
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0038022000
_diffrn_orient_matrix_UB_12      -0.0231994000
_diffrn_orient_matrix_UB_13      -0.0328722000
_diffrn_orient_matrix_UB_21      -0.0260755000
_diffrn_orient_matrix_UB_22      0.0284436000
_diffrn_orient_matrix_UB_23      -0.0196449000
_diffrn_orient_matrix_UB_31      0.0207257000
_diffrn_orient_matrix_UB_32      0.0400268000
_diffrn_orient_matrix_UB_33      -0.0051550000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8938
_reflns_number_total             11456
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         11456
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      0.986
_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)+(0.0334P)²+0.7053P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0721
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 H1-S12_$1
 2.5 with sigma of 0.02
 H1-N3
 3.74 with sigma of 0.02
 H1-C17
 1.78 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Sn4) \\sim Ueq, Uanis(Sn6) \\sim Ueq, Uanis(Sn3) \\sim Ueq, Uanis(Sn5)
\\sim Ueq, Uanis(Sn1) \\sim Ueq, Uanis(Sn2) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 Sn4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: H4B(0.7347)
6.a Ternary CH refined with riding coordinates:
 N2(H2), N5(H5), N8(H8), N11(H11)
6.b Secondary CH2 refined with riding coordinates:
 N4(H4A,H4B), N6(H6A,H6B), N3(H3A,H3B), N1(H1A,H1B), C4(H4C,H4D), C2(H2A,H2B),
 C1(H1C,H1D), C3(H3C,H3D), N9(H9A,H9B), N12(H12A,H12B), C7(H7A,H7B), N7(H7C,
 H7D), C11(H11A,H11B), C10(H10A,H10B), C15(H15A,H15B), C16(H16A,H16B), C12(H12C,
 H12D), C14(H14A,H14B), C13(H13A,H13B), C8(H8A,H8B), C5(H5A,H5B), C9(H9C,H9D),
 C6(H6C,H6D), C17(H17A,H17B), C18(H18A,H18B)
6.c Idealised tetrahedral OH refined as rotating group:
 O2(H2C), O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.06176(2) 0.79704(2) 0.23764(2) 0.02229(7) Uani 1 1 d . U . . .
Sn3 Sn 0.16479(2) 0.59250(2) 0.21809(2) 0.02360(8) Uani 1 1 d . U . . .
Sn2 Sn 0.00782(2) 0.53383(2) 0.24379(2) 0.02339(8) Uani 1 1 d . U . . .
Sn5 Sn 0.43783(2) 0.30854(2) 0.24342(2) 0.02777(8) Uani 1 1 d . U . . .
Sn4 Sn 0.32055(2) 0.50638(2) 0.22942(2) 0.02663(8) Uani 1 1 d . U . . .
Sn6 Sn 0.48326(2) 0.57693(2) 0.25385(2) 0.02796(8) Uani 1 1 d . U . . .
Fe1 Fe 0.11753(3) 0.28894(5) 0.56401(4) 0.03015(16) Uani 1 1 d . . . . .
Fe2 Fe 0.34930(4) 0.66929(7) -0.05680(5) 0.0518(2) Uani 1 1 d . . . . .
S5 S 0.10412(5) 0.64177(8) 0.31884(6) 0.0234(2) Uani 1 1 d . . . . .
S11 S 0.42229(5) 0.45948(8) 0.32873(7) 0.0281(3) Uani 1 1 d . . . . .
S2 S -0.03782(5) 0.70047(8) 0.20351(7) 0.0273(3) Uani 1 1 d . . . . .
S1 S -0.01105(5) 0.44411(8) 0.34873(7) 0.0290(3) Uani 1 1 d . . . . .
S7 S 0.25546(5) 0.54617(9) 0.31639(7) 0.0325(3) Uani 1 1 d . . . . .
S3 S 0.07870(6) 0.92060(9) 0.33309(7) 0.0326(3) Uani 1 1 d . . . . .
S8 S 0.22799(5) 0.54335(9) 0.12824(7) 0.0319(3) Uani 1 1 d . . . . .
S6 S 0.08124(5) 0.47055(9) 0.17439(7) 0.0311(3) Uani 1 1 d . . . . .
S4 S 0.14355(6) 0.76532(9) 0.17080(8) 0.0340(3) Uani 1 1 d . . . . .
S12 S 0.54665(6) 0.67190(9) 0.35103(7) 0.0347(3) Uani 1 1 d D . . . .
S10 S 0.38087(5) 0.65167(9) 0.20146(8) 0.0344(3) Uani 1 1 d . . . . .
S14 S 0.46842(6) 0.18302(9) 0.33681(8) 0.0367(3) Uani 1 1 d . . . . .
S13 S 0.51124(6) 0.42058(9) 0.19917(8) 0.0392(3) Uani 1 1 d . . . . .
S9 S 0.32959(6) 0.33647(10) 0.17991(9) 0.0429(4) Uani 1 1 d . . . . .
N2 N 0.06255(18) 0.1803(3) 0.4860(2) 0.0316(9) Uani 1 1 d . . . . .
H2 H 0.0549 0.2139 0.4382 0.038 Uiso 1 1 calc R . . . .
N4 N 0.1608(2) 0.2463(3) 0.6814(3) 0.0478(12) Uani 1 1 d . . . . .
H4A H 0.1285 0.2159 0.7034 0.057 Uiso 1 1 calc R . . . .
H4B H 0.1937 0.1958 0.6824 0.057 Uiso 0.7347 1 calc R . P . .
N5 N 0.1493(2) 0.4365(3) 0.6166(3) 0.0484(12) Uani 1 1 d . . . . .
H5 H 0.1120 0.4702 0.6275 0.058 Uiso 1 1 calc R . . . .
N6 N 0.1247(2) 0.3906(3) 0.4701(3) 0.0493(12) Uani 1 1 d . . . . .
H6A H 0.1594 0.3682 0.4489 0.059 Uiso 1 1 calc R . . . .
H6B H 0.0859 0.3864 0.4329 0.059 Uiso 1 1 calc R . . . .
N3 N 0.1936(2) 0.1919(3) 0.5347(3) 0.0456(12) Uani 1 1 d D . . . .
H3A H 0.2260 0.2350 0.5220 0.055 Uiso 1 1 calc R . . . .
H3B H 0.2130 0.1496 0.5759 0.055 Uiso 1 1 calc R . . . .
N8 N 0.3626(2) 0.5250(3) -0.1126(3) 0.0517(13) Uani 1 1 d . . . . .
H8 H 0.4047 0.5260 -0.1238 0.062 Uiso 1 1 calc R . . . .
N1 N 0.0205(2) 0.3004(3) 0.5845(3) 0.0452(12) Uani 1 1 d . . . . .
H1A H 0.0186 0.2638 0.6289 0.054 Uiso 1 1 calc R . . . .
H1B H 0.0105 0.3716 0.5912 0.054 Uiso 1 1 calc R . . . .
N11 N 0.3365(2) 0.8128(4) -0.0085(3) 0.0606(14) Uani 1 1 d . . . . .
H11 H 0.3223 0.8620 -0.0480 0.073 Uiso 1 1 calc R . . . .
C4 C 0.1649(3) 0.1271(4) 0.4725(3) 0.0477(14) Uani 1 1 d . . . . .
H4C H 0.1920 0.0688 0.4700 0.057 Uiso 1 1 calc R . . . .
H4D H 0.1607 0.1658 0.4276 0.057 Uiso 1 1 calc R . . . .
C2 C -0.0005(2) 0.1590(4) 0.5011(3) 0.0386(12) Uani 1 1 d . . . . .
H2A H 0.0031 0.1088 0.5398 0.046 Uiso 1 1 calc R . . . .
H2B H -0.0285 0.1319 0.4579 0.046 Uiso 1 1 calc R . . . .
C1 C -0.0264(2) 0.2574(4) 0.5235(3) 0.0428(13) Uani 1 1 d . . . . .
H1C H -0.0344 0.3050 0.4830 0.051 Uiso 1 1 calc R . . . .
H1D H -0.0659 0.2450 0.5384 0.051 Uiso 1 1 calc R . . . .
O2 O 0.2322(3) 0.3340(4) 0.3954(4) 0.109(2) Uani 1 1 d . . . . .
H2C H 0.2282 0.3954 0.3866 0.164 Uiso 1 1 calc GR . . . .
C3 C 0.1011(2) 0.0907(4) 0.4804(3) 0.0432(13) Uani 1 1 d . . . . .
H3C H 0.0814 0.0499 0.4385 0.052 Uiso 1 1 calc R . . . .
H3D H 0.1052 0.0488 0.5238 0.052 Uiso 1 1 calc R . . . .
N9 N 0.3119(3) 0.7030(4) -0.1738(3) 0.0730(17) Uani 1 1 d . . . . .
H9A H 0.2681 0.7238 -0.1805 0.088 Uiso 1 1 calc R . . . .
H9B H 0.3353 0.7602 -0.1877 0.088 Uiso 1 1 calc R . . . .
N10 N 0.4500(3) 0.7312(5) -0.0335(4) 0.0760(19) Uani 1 1 d . . . . .
H10 H 0.467(3) 0.734(5) -0.081(4) 0.091 Uiso 1 1 d R . . . .
N12 N 0.2466(3) 0.6549(4) -0.0400(3) 0.0738(16) Uani 1 1 d . . . . .
H12A H 0.2180 0.6363 -0.0854 0.089 Uiso 1 1 calc R . . . .
H12B H 0.2443 0.6028 -0.0039 0.089 Uiso 1 1 calc R . . . .
C7 C 0.1729(4) 0.5015(4) 0.5671(4) 0.072(2) Uani 1 1 d . . . . .
H7A H 0.1745 0.5714 0.5848 0.086 Uiso 1 1 calc R . . . .
H7B H 0.2157 0.4809 0.5660 0.086 Uiso 1 1 calc R . . . .
N7 N 0.3781(3) 0.5587(5) 0.0360(3) 0.0882(19) Uani 1 1 d . . . . .
H7C H 0.4110 0.5892 0.0733 0.106 Uiso 1 1 calc R . . . .
H7D H 0.3421 0.5442 0.0573 0.106 Uiso 1 1 calc R . . . .
C11 C 0.3153(3) 0.5198(5) -0.1815(4) 0.0658(19) Uani 1 1 d . . . . .
H11A H 0.2737 0.5080 -0.1719 0.079 Uiso 1 1 calc R . . . .
H11B H 0.3252 0.4636 -0.2109 0.079 Uiso 1 1 calc R . . . .
C10 C 0.3600(3) 0.4393(5) -0.0626(4) 0.067(2) Uani 1 1 d . . . . .
H10A H 0.3754 0.3774 -0.0813 0.081 Uiso 1 1 calc R . . . .
H10B H 0.3168 0.4279 -0.0583 0.081 Uiso 1 1 calc R . . . .
C15 C 0.2861(3) 0.8045(5) 0.0335(4) 0.070(2) Uani 1 1 d . . . . .
H15A H 0.2754 0.8719 0.0488 0.084 Uiso 1 1 calc R . . . .
H15B H 0.3006 0.7629 0.0766 0.084 Uiso 1 1 calc R . . . .
C16 C 0.2293(3) 0.7563(5) -0.0147(4) 0.075(2) Uani 1 1 d . . . . .
H16A H 0.1960 0.7482 0.0121 0.089 Uiso 1 1 calc R . . . .
H16B H 0.2136 0.8000 -0.0564 0.089 Uiso 1 1 calc R . . . .
C12 C 0.3158(3) 0.6179(5) -0.2214(4) 0.0669(19) Uani 1 1 d . . . . .
H12C H 0.3543 0.6229 -0.2396 0.080 Uiso 1 1 calc R . . . .
H12D H 0.2802 0.6197 -0.2629 0.080 Uiso 1 1 calc R . . . .
C14 C 0.3973(3) 0.8496(5) 0.0350(4) 0.075(2) Uani 1 1 d . . . . .
H14A H 0.4093 0.8094 0.0793 0.090 Uiso 1 1 calc R . . . .
H14B H 0.3935 0.9205 0.0486 0.090 Uiso 1 1 calc R . . . .
C13 C 0.4471(3) 0.8395(5) -0.0102(4) 0.070(2) Uani 1 1 d . . . . .
H13A H 0.4365 0.8835 -0.0527 0.084 Uiso 1 1 calc R . . . .
H13B H 0.4880 0.8603 0.0184 0.084 Uiso 1 1 calc R . . . .
C8 C 0.1355(4) 0.4980(5) 0.4960(4) 0.088(3) Uani 1 1 d . . . . .
H8A H 0.1563 0.5355 0.4634 0.106 Uiso 1 1 calc R . . . .
H8B H 0.0951 0.5306 0.4951 0.106 Uiso 1 1 calc R . . . .
C5 C 0.1870(4) 0.3341(5) 0.7232(4) 0.086(3) Uani 1 1 d . . . . .
H5A H 0.1607 0.3499 0.7574 0.104 Uiso 1 1 calc R . . . .
H5B H 0.2285 0.3158 0.7515 0.104 Uiso 1 1 calc R . . . .
C9 C 0.4010(4) 0.4655(5) 0.0112(4) 0.078(2) Uani 1 1 d . . . . .
H9C H 0.3990 0.4109 0.0456 0.094 Uiso 1 1 calc R . . . .
H9D H 0.4446 0.4737 0.0073 0.094 Uiso 1 1 calc R . . . .
O1 O 0.3105(3) 0.3560(8) 0.5375(4) 0.187(4) Uani 1 1 d . . . . .
H1 H 0.3404 0.3518 0.5726 0.281 Uiso 1 1 calc DGR . . . .
C6 C 0.1929(5) 0.4203(6) 0.6846(5) 0.117(4) Uani 1 1 d . . . . .
H6C H 0.2352 0.4208 0.6752 0.140 Uiso 1 1 calc R . . . .
H6D H 0.1899 0.4786 0.7157 0.140 Uiso 1 1 calc R . . . .
C17 C 0.3332(4) 0.3655(11) 0.4735(6) 0.150(6) Uani 1 1 d D . . . .
H17A H 0.3763 0.3399 0.4822 0.181 Uiso 1 1 calc R . . . .
H17B H 0.3340 0.4372 0.4605 0.181 Uiso 1 1 calc R . . . .
C18 C 0.2946(5) 0.3097(7) 0.4136(7) 0.130(5) Uani 1 1 d . . . . .
H18A H 0.3122 0.3199 0.3709 0.156 Uiso 1 1 calc R . . . .
H18B H 0.2981 0.2374 0.4253 0.156 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 S5 2.5849(11) . ?
Sn1 S2 2.4614(11) . ?
Sn1 S1 2.6006(12) 2 ?
Sn1 S3 2.3822(12) . ?
Sn1 S4 2.4202(11) . ?
Sn3 S5 2.6095(11) . ?
Sn3 S7 2.4624(13) . ?
Sn3 S8 2.4785(11) . ?
Sn3 S6 2.4180(11) . ?
Sn3 S4 2.4345(12) . ?
Sn2 S5 2.6564(11) . ?
Sn2 S2 2.4434(11) . ?
Sn2 S1 2.4046(12) . ?
Sn2 S3 2.5721(12) 2_545 ?
Sn2 S6 2.4119(11) . ?
Sn5 S11 2.6097(12) . ?
Sn5 S12 2.5910(13) 2_645 ?
Sn5 S14 2.3888(13) . ?
Sn5 S13 2.4373(12) . ?
Sn5 S9 2.4171(13) . ?
Sn4 S11 2.6328(13) . ?
Sn4 S7 2.4355(12) . ?
Sn4 S8 2.4932(13) . ?
Sn4 S10 2.4268(12) . ?
Sn4 S9 2.4321(12) . ?
Sn6 S11 2.6249(11) . ?
Sn6 S12 2.3820(13) . ?
Sn6 S10 2.4282(12) . ?
Sn6 S14 2.5879(13) 2_655 ?
Sn6 S13 2.4230(12) . ?
Fe1 N2 2.197(4) . ?
Fe1 N4 2.272(5) . ?
Fe1 N5 2.208(4) . ?
Fe1 N6 2.241(4) . ?
Fe1 N3 2.240(4) . ?
Fe1 N1 2.224(4) . ?
Fe2 N8 2.207(5) . ?
Fe2 N11 2.128(5) . ?
Fe2 N9 2.216(6) . ?
Fe2 N10 2.278(6) . ?
Fe2 N12 2.323(5) . ?
Fe2 N7 2.246(6) . ?
S1 Sn1 2.6006(12) 2_545 ?
S3 Sn2 2.5721(12) 2 ?
S12 Sn5 2.5911(13) 2_655 ?
S14 Sn6 2.5880(12) 2_645 ?
N2 H2 0.9800 . ?
N2 C2 1.481(6) . ?
N2 C3 1.454(6) . ?
N4 H4A 0.9700 . ?
N4 H4B 0.9700 . ?
N4 C5 1.436(8) . ?
N5 H5 0.9800 . ?
N5 C7 1.434(7) . ?
N5 C6 1.431(8) . ?
N6 H6A 0.9700 . ?
N6 H6B 0.9700 . ?
N6 C8 1.488(7) . ?
N3 H3A 0.9700 . ?
N3 H3B 0.9700 . ?
N3 C4 1.467(7) . ?
N8 H8 0.9800 . ?
N8 C11 1.468(8) . ?
N8 C10 1.469(7) . ?
N1 H1A 0.9700 . ?
N1 H1B 0.9700 . ?
N1 C1 1.468(7) . ?
N11 H11 0.9800 . ?
N11 C15 1.483(8) . ?
N11 C14 1.471(8) . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C4 C3 1.501(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.501(7) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
O2 H2C 0.8200 . ?
O2 C18 1.359(10) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
N9 H9A 0.9700 . ?
N9 H9B 0.9700 . ?
N9 C12 1.443(8) . ?
N10 H10 1.03(7) . ?
N10 C13 1.487(8) . ?
N12 H12A 0.9700 . ?
N12 H12B 0.9700 . ?
N12 C16 1.483(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.406(9) . ?
N7 H7C 0.9700 . ?
N7 H7D 0.9700 . ?
N7 C9 1.431(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.486(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.514(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.500(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.518(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.361(10) . ?
C9 H9C 0.9700 . ?
C9 H9D 0.9700 . ?
O1 H1 0.8200 . ?
O1 C17 1.400(10) . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.447(14) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?

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
S5 Sn1 S1 175.27(4) . 2 ?
S2 Sn1 S5 85.99(4) . . ?
S2 Sn1 S1 89.35(4) . 2 ?
S3 Sn1 S5 96.36(4) . . ?
S3 Sn1 S2 121.80(4) . . ?
S3 Sn1 S1 86.80(4) . 2 ?
S3 Sn1 S4 119.78(5) . . ?
S4 Sn1 S5 88.04(4) . . ?
S4 Sn1 S2 118.42(4) . . ?
S4 Sn1 S1 93.46(4) . 2 ?
S7 Sn3 S5 87.81(4) . . ?
S7 Sn3 S8 88.78(4) . . ?
S8 Sn3 S5 176.58(4) . . ?
S6 Sn3 S5 87.21(4) . . ?
S6 Sn3 S7 120.61(4) . . ?
S6 Sn3 S8 94.66(4) . . ?
S6 Sn3 S4 114.80(5) . . ?
S4 Sn3 S5 87.18(4) . . ?
S4 Sn3 S7 123.98(5) . . ?
S4 Sn3 S8 94.61(4) . . ?
S2 Sn2 S5 84.80(4) . . ?
S2 Sn2 S3 98.18(4) . 2_545 ?
S1 Sn2 S5 94.43(4) . . ?
S1 Sn2 S2 124.02(4) . . ?
S1 Sn2 S3 86.98(4) . 2_545 ?
S1 Sn2 S6 121.73(4) . . ?
S3 Sn2 S5 175.25(4) 2_545 . ?
S6 Sn2 S5 86.28(4) . . ?
S6 Sn2 S2 114.09(4) . . ?
S6 Sn2 S3 89.12(4) . 2_545 ?
S12 Sn5 S11 174.42(4) 2_645 . ?
S14 Sn5 S11 96.89(4) . . ?
S14 Sn5 S12 88.48(4) . 2_645 ?
S14 Sn5 S13 124.46(5) . . ?
S14 Sn5 S9 123.46(5) . . ?
S13 Sn5 S11 86.34(4) . . ?
S13 Sn5 S12 89.37(4) . 2_645 ?
S9 Sn5 S11 87.05(4) . . ?
S9 Sn5 S12 91.27(4) . 2_645 ?
S9 Sn5 S13 112.07(5) . . ?
S7 Sn4 S11 95.26(4) . . ?
S7 Sn4 S8 89.05(4) . . ?
S8 Sn4 S11 175.46(4) . . ?
S10 Sn4 S11 85.89(4) . . ?
S10 Sn4 S7 113.31(4) . . ?
S10 Sn4 S8 93.73(4) . . ?
S10 Sn4 S9 122.67(5) . . ?
S9 Sn4 S11 86.22(4) . . ?
S9 Sn4 S7 123.93(5) . . ?
S9 Sn4 S8 90.19(4) . . ?
S12 Sn6 S11 99.62(4) . . ?
S12 Sn6 S10 115.16(4) . . ?
S12 Sn6 S14 88.70(4) . 2_655 ?
S12 Sn6 S13 127.52(5) . . ?
S10 Sn6 S11 86.04(4) . . ?
S10 Sn6 S14 88.97(4) . 2_655 ?
S14 Sn6 S11 171.52(4) 2_655 . ?
S13 Sn6 S11 86.30(4) . . ?
S13 Sn6 S10 117.26(5) . . ?
S13 Sn6 S14 89.91(4) . 2_655 ?
N2 Fe1 N4 122.63(15) . . ?
N2 Fe1 N5 159.14(17) . . ?
N2 Fe1 N6 88.71(16) . . ?
N2 Fe1 N3 77.94(15) . . ?
N2 Fe1 N1 76.31(15) . . ?
N5 Fe1 N4 75.92(17) . . ?
N5 Fe1 N6 76.52(17) . . ?
N5 Fe1 N3 115.49(17) . . ?
N5 Fe1 N1 94.45(17) . . ?
N6 Fe1 N4 145.71(17) . . ?
N6 Fe1 N3 87.81(17) . . ?
N3 Fe1 N4 85.98(18) . . ?
N1 Fe1 N4 93.09(17) . . ?
N1 Fe1 N6 109.03(18) . . ?
N1 Fe1 N3 148.68(16) . . ?
N8 Fe2 N9 75.9(2) . . ?
N8 Fe2 N10 100.19(19) . . ?
N8 Fe2 N12 102.87(19) . . ?
N8 Fe2 N7 77.1(2) . . ?
N11 Fe2 N8 176.8(2) . . ?
N11 Fe2 N9 101.2(2) . . ?
N11 Fe2 N10 79.2(2) . . ?
N11 Fe2 N12 78.2(2) . . ?
N11 Fe2 N7 106.0(2) . . ?
N9 Fe2 N10 104.4(2) . . ?
N9 Fe2 N12 89.8(2) . . ?
N9 Fe2 N7 151.4(2) . . ?
N10 Fe2 N12 155.3(2) . . ?
N7 Fe2 N10 89.2(3) . . ?
N7 Fe2 N12 87.4(2) . . ?
Sn1 S5 Sn3 86.31(3) . . ?
Sn1 S5 Sn2 88.06(4) . . ?
Sn3 S5 Sn2 86.84(4) . . ?
Sn5 S11 Sn4 86.58(4) . . ?
Sn5 S11 Sn6 88.03(4) . . ?
Sn6 S11 Sn4 85.70(4) . . ?
Sn2 S2 Sn1 95.94(4) . . ?
Sn2 S1 Sn1 88.42(4) . 2_545 ?
Sn4 S7 Sn3 91.88(4) . . ?
Sn1 S3 Sn2 89.58(4) . 2 ?
Sn3 S8 Sn4 90.14(4) . . ?
Sn2 S6 Sn3 97.08(4) . . ?
Sn1 S4 Sn3 94.08(4) . . ?
Sn6 S12 Sn5 88.44(5) . 2_655 ?
Sn4 S10 Sn6 94.87(4) . . ?
Sn5 S14 Sn6 88.37(4) . 2_645 ?
Sn6 S13 Sn5 96.90(4) . . ?
Sn5 S9 Sn4 95.68(5) . . ?
Fe1 N2 H2 106.3 . . ?
C2 N2 Fe1 112.5(3) . . ?
C2 N2 H2 106.3 . . ?
C3 N2 Fe1 109.4(3) . . ?
C3 N2 H2 106.3 . . ?
C3 N2 C2 115.4(4) . . ?
Fe1 N4 H4A 109.3 . . ?
Fe1 N4 H4B 109.3 . . ?
H4A N4 H4B 108.0 . . ?
C5 N4 Fe1 111.5(4) . . ?
C5 N4 H4A 109.3 . . ?
C5 N4 H4B 109.3 . . ?
Fe1 N5 H5 107.2 . . ?
C7 N5 Fe1 110.3(4) . . ?
C7 N5 H5 107.2 . . ?
C6 N5 Fe1 110.6(4) . . ?
C6 N5 H5 107.2 . . ?
C6 N5 C7 114.1(6) . . ?
Fe1 N6 H6A 109.8 . . ?
Fe1 N6 H6B 109.8 . . ?
H6A N6 H6B 108.2 . . ?
C8 N6 Fe1 109.6(4) . . ?
C8 N6 H6A 109.8 . . ?
C8 N6 H6B 109.8 . . ?
Fe1 N3 H3A 110.0 . . ?
Fe1 N3 H3B 110.0 . . ?
H3A N3 H3B 108.4 . . ?
C4 N3 Fe1 108.4(3) . . ?
C4 N3 H3A 110.0 . . ?
C4 N3 H3B 110.0 . . ?
Fe2 N8 H8 108.3 . . ?
C11 N8 Fe2 108.7(4) . . ?
C11 N8 H8 108.3 . . ?
C11 N8 C10 114.5(5) . . ?
C10 N8 Fe2 108.7(4) . . ?
C10 N8 H8 108.3 . . ?
Fe1 N1 H1A 109.4 . . ?
Fe1 N1 H1B 109.4 . . ?
H1A N1 H1B 108.0 . . ?
C1 N1 Fe1 111.0(3) . . ?
C1 N1 H1A 109.4 . . ?
C1 N1 H1B 109.4 . . ?
Fe2 N11 H11 107.7 . . ?
C15 N11 Fe2 110.0(4) . . ?
C15 N11 H11 107.7 . . ?
C14 N11 Fe2 110.0(4) . . ?
C14 N11 H11 107.7 . . ?
C14 N11 C15 113.7(6) . . ?
N3 C4 H4C 109.7 . . ?
N3 C4 H4D 109.7 . . ?
N3 C4 C3 110.0(4) . . ?
H4C C4 H4D 108.2 . . ?
C3 C4 H4C 109.7 . . ?
C3 C4 H4D 109.7 . . ?
N2 C2 H2A 110.1 . . ?
N2 C2 H2B 110.1 . . ?
N2 C2 C1 108.0(4) . . ?
H2A C2 H2B 108.4 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
N1 C1 C2 108.1(4) . . ?
N1 C1 H1C 110.1 . . ?
N1 C1 H1D 110.1 . . ?
C2 C1 H1C 110.1 . . ?
C2 C1 H1D 110.1 . . ?
H1C C1 H1D 108.4 . . ?
C18 O2 H2C 109.5 . . ?
N2 C3 C4 107.9(4) . . ?
N2 C3 H3C 110.1 . . ?
N2 C3 H3D 110.1 . . ?
C4 C3 H3C 110.1 . . ?
C4 C3 H3D 110.1 . . ?
H3C C3 H3D 108.4 . . ?
Fe2 N9 H9A 108.8 . . ?
Fe2 N9 H9B 108.8 . . ?
H9A N9 H9B 107.7 . . ?
C12 N9 Fe2 113.9(4) . . ?
C12 N9 H9A 108.8 . . ?
C12 N9 H9B 108.8 . . ?
Fe2 N10 H10 111(4) . . ?
C13 N10 Fe2 107.2(4) . . ?
C13 N10 H10 106(4) . . ?
Fe2 N12 H12A 110.4 . . ?
Fe2 N12 H12B 110.4 . . ?
H12A N12 H12B 108.6 . . ?
C16 N12 Fe2 106.7(4) . . ?
C16 N12 H12A 110.4 . . ?
C16 N12 H12B 110.4 . . ?
N5 C7 H7A 109.1 . . ?
N5 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 N5 112.6(6) . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
Fe2 N7 H7C 109.5 . . ?
Fe2 N7 H7D 109.5 . . ?
H7C N7 H7D 108.1 . . ?
C9 N7 Fe2 110.6(5) . . ?
C9 N7 H7C 109.5 . . ?
C9 N7 H7D 109.5 . . ?
N8 C11 H11A 109.9 . . ?
N8 C11 H11B 109.9 . . ?
N8 C11 C12 109.1(5) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
N8 C10 H10A 110.0 . . ?
N8 C10 H10B 110.0 . . ?
N8 C10 C9 108.5(6) . . ?
H10A C10 H10B 108.4 . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
N11 C15 H15A 110.1 . . ?
N11 C15 H15B 110.1 . . ?
N11 C15 C16 108.2(6) . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.1 . . ?
C16 C15 H15B 110.1 . . ?
N12 C16 C15 109.7(5) . . ?
N12 C16 H16A 109.7 . . ?
N12 C16 H16B 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N9 C12 C11 110.1(6) . . ?
N9 C12 H12C 109.6 . . ?
N9 C12 H12D 109.6 . . ?
C11 C12 H12C 109.6 . . ?
C11 C12 H12D 109.6 . . ?
H12C C12 H12D 108.1 . . ?
N11 C14 H14A 110.0 . . ?
N11 C14 H14B 110.0 . . ?
N11 C14 C13 108.6(6) . . ?
H14A C14 H14B 108.3 . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
N10 C13 C14 109.2(5) . . ?
N10 C13 H13A 109.9 . . ?
N10 C13 H13B 109.9 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N6 C8 H8A 109.4 . . ?
N6 C8 H8B 109.4 . . ?
C7 C8 N6 111.0(5) . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N4 C5 H5A 108.2 . . ?
N4 C5 H5B 108.2 . . ?
H5A C5 H5B 107.4 . . ?
C6 C5 N4 116.3(7) . . ?
C6 C5 H5A 108.2 . . ?
C6 C5 H5B 108.2 . . ?
N7 C9 C10 108.4(6) . . ?
N7 C9 H9C 110.0 . . ?
N7 C9 H9D 110.0 . . ?
C10 C9 H9C 110.0 . . ?
C10 C9 H9D 110.0 . . ?
H9C C9 H9D 108.4 . . ?
C17 O1 H1 109.5 . . ?
N5 C6 H6C 107.7 . . ?
N5 C6 H6D 107.7 . . ?
C5 C6 N5 118.5(6) . . ?
C5 C6 H6C 107.7 . . ?
C5 C6 H6D 107.7 . . ?
H6C C6 H6D 107.1 . . ?
O1 C17 H17A 109.3 . . ?
O1 C17 H17B 109.3 . . ?
O1 C17 C18 111.8(9) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
O2 C18 C17 117.0(9) . . ?
O2 C18 H18A 108.0 . . ?
O2 C18 H18B 108.0 . . ?
C17 C18 H18A 108.0 . . ?
C17 C18 H18B 108.0 . . ?
H18A C18 H18B 107.3 . . ?

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
Fe1 N2 C2 C1 39.5(5) . . . . ?
Fe1 N2 C3 C4 -46.5(5) . . . . ?
Fe1 N4 C5 C6 -12.2(10) . . . . ?
Fe1 N5 C7 C8 41.6(7) . . . . ?
Fe1 N5 C6 C5 -30.4(11) . . . . ?
Fe1 N6 C8 C7 34.4(8) . . . . ?
Fe1 N3 C4 C3 -38.6(5) . . . . ?
Fe1 N1 C1 C2 43.6(5) . . . . ?
Fe2 N8 C11 C12 49.1(6) . . . . ?
Fe2 N8 C10 C9 -46.4(6) . . . . ?
Fe2 N11 C15 C16 -50.4(6) . . . . ?
Fe2 N11 C14 C13 47.7(6) . . . . ?
Fe2 N9 C12 C11 26.1(7) . . . . ?
Fe2 N10 C13 C14 36.4(7) . . . . ?
Fe2 N12 C16 C15 -35.4(7) . . . . ?
Fe2 N7 C9 C10 -39.4(7) . . . . ?
N2 C2 C1 N1 -54.3(5) . . . . ?
N4 C5 C6 N5 29.1(14) . . . . ?
N5 C7 C8 N6 -51.3(9) . . . . ?
N3 C4 C3 N2 57.8(6) . . . . ?
N8 C11 C12 N9 -49.8(7) . . . . ?
N8 C10 C9 N7 58.0(7) . . . . ?
N11 C15 C16 N12 57.8(7) . . . . ?
N11 C14 C13 N10 -56.8(8) . . . . ?
C2 N2 C3 C4 -174.5(4) . . . . ?
C3 N2 C2 C1 165.9(4) . . . . ?
C7 N5 C6 C5 -155.4(9) . . . . ?
C11 N8 C10 C9 -168.1(5) . . . . ?
C10 N8 C11 C12 170.8(5) . . . . ?
C15 N11 C14 C13 171.5(5) . . . . ?
C14 N11 C15 C16 -174.2(5) . . . . ?
O1 C17 C18 O2 57.1(13) . . . . ?
C6 N5 C7 C8 166.8(7) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.284
_oxdiff_exptl_absorpt_empirical_full_min 0.386
####################################################################### 
# 
# 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_SnS-Zn
_database_code_depnum_ccdc_archive 'CCDC 2132506'
loop_
_audit_author_name
_audit_author_address
'Kaili Liu'
;University of Chinese Academy of Science
China
;
_audit_update_record             
;
2022-03-03 deposited with the CCDC.	2022-03-10 downloaded from the CCDC.
;
_audit_creation_date             2022-03-01
_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         'S14 Sn6, 2(C8 H26 N6 Zn), C2 H6 O2'
_chemical_formula_sum            'C18 H58 N12 O2 S14 Sn6 Zn2'
_chemical_formula_weight         1766.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.4593(5)
_cell_length_b                   12.9922(4)
_cell_length_c                   18.7194(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.264(3)
_cell_angle_gamma                90
_cell_volume                     5099.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24882
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.5970
_cell_measurement_theta_min      3.4690
_shelx_estimated_absorpt_T_max   0.666
_shelx_estimated_absorpt_T_min   0.472
_exptl_absorpt_coefficient_mu    4.421
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42421
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_min         1.844
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_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     50.00 106.00   0.50    0.40    --   73.66  77.00 120.00  112
  2  ω    111.00 147.00   0.50    0.40    --   73.66  77.00 120.00   72
  3  ω     88.00 113.00   0.50    0.40    --   73.66 127.00 141.00   50
  4  ω     83.00 108.00   0.50    0.40    --   73.66 143.00 -48.00   50
  5  ω    -70.00 -21.00   0.50    0.40    --  -74.91  38.00 120.00   98
  6  ω    -90.00 -42.00   0.50    0.40    --  -74.91  57.00 150.00   96
  7  ω    -23.00   2.00   0.50    0.10    --   -0.62  77.00  60.00   50
  8  ω   -122.00 -42.00   0.50    0.40    --  -74.91 143.00 -48.00  160
  9  ω      2.00  35.00   0.50    0.10    --   -0.62  38.00-120.00   66
 10  ω     35.00  71.00   0.50    0.40    --   73.66 -38.00  30.00   72
 11  ω     63.00 120.00   0.50    0.40    --   73.66-143.00-103.00  114
 12  ω     43.00  68.00   0.50    0.40    --   73.66-127.00  66.00   50
 13  ω   -131.00-106.00   0.50    0.40    --  -74.91-143.00-103.00   50
 14  ω   -143.00-118.00   0.50    0.40    --  -74.91-125.00 -60.00   50
 15  ω   -140.00 -52.00   0.50    0.40    --  -74.91 -77.00-120.00  176
 16  ω   -110.00 -80.00   0.50    0.40    --  -74.91-125.00 -60.00   60
 17  ω   -130.00-103.00   0.50    0.40    --  -74.91-127.00  66.00   54
 18  ω   -147.00 -88.00   0.50    0.40    --  -74.91 -99.00 120.00  118
 19  ω    -70.00  15.00   0.50    0.10    --   -0.62 -57.00 120.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0478591000
_diffrn_orient_matrix_UB_12      0.0244596000
_diffrn_orient_matrix_UB_13      0.0558472000
_diffrn_orient_matrix_UB_21      0.0141242000
_diffrn_orient_matrix_UB_22      -0.0999490000
_diffrn_orient_matrix_UB_23      0.0110028000
_diffrn_orient_matrix_UB_31      0.0398458000
_diffrn_orient_matrix_UB_32      0.0058951000
_diffrn_orient_matrix_UB_33      -0.0460695000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10204
_reflns_number_total             11347
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.294
_refine_diff_density_min         -2.166
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         11347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.135
_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)+87.2251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0953
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 N11(H11), N8(H8), N5(H5), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 N9(H9A,H9B), N12(H12A,H12B), N10(H10A,H10B), N4(H4A,H4B), N3(H3A,H3B),
 C14(H14A,H14B), N7(H7A,H7B), C16(H16A,H16B), N1(H1A,H1B), C15(H15A,H15B),
 N6(H6A,H6B), C13(H13A,H13B), C11(H11A,H11B), C5(H5A,H5B), C7(H7C,H7D), C9(H9C,
 H9D), C1(H1C,H1D), C2(H2A,H2B), C3(H3C,H3D), C17(H17A,H17B), C6(H6C,H6D),
 C8(H8A,H8B), C10(H10C,H10D), C4(H4C,H4D), C12(H12C,H12D), C18(H18A,H18B)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2C), O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.93638(2) 0.19414(3) 0.76285(2) 0.00850(9) Uani 1 1 d . . . . .
Sn3 Sn 0.83524(2) 0.40276(3) 0.78121(2) 0.00888(9) Uani 1 1 d . . . . .
Sn5 Sn 0.51509(2) 0.42873(3) 0.74390(2) 0.00985(9) Uani 1 1 d . . . . .
Sn2 Sn 0.99498(2) 0.45611(3) 0.75674(2) 0.00909(9) Uani 1 1 d . . . . .
Sn4 Sn 0.67912(2) 0.49439(3) 0.76666(2) 0.01001(9) Uani 1 1 d . . . . .
Sn6 Sn 0.56349(2) 0.69689(3) 0.75343(2) 0.01015(9) Uani 1 1 d . . . . .
Zn2 Zn 0.88285(5) 0.71174(8) 0.43752(6) 0.0284(2) Uani 1 1 d . . . . .
Zn1 Zn 0.64749(5) 0.33220(9) 1.05591(6) 0.0371(2) Uani 1 1 d . . . . .
S4 S 0.89705(7) 0.35028(12) 0.68125(8) 0.0105(3) Uani 1 1 d . . . . .
S11 S 0.57697(7) 0.54435(12) 0.66786(9) 0.0119(3) Uani 1 1 d . . . . .
S12 S 0.48873(8) 0.58664(13) 0.79942(10) 0.0154(3) Uani 1 1 d . . . . .
S3 S 0.85349(8) 0.22916(13) 0.82956(9) 0.0145(3) Uani 1 1 d . . . . .
S7 S 0.74526(7) 0.44917(13) 0.68074(9) 0.0138(3) Uani 1 1 d . . . . .
S5 S 1.01601(8) 0.54484(13) 0.65125(9) 0.0128(3) Uani 1 1 d . . . . .
S2 S 1.03846(7) 0.28736(12) 0.79778(9) 0.0123(3) Uani 1 1 d . . . . .
S8 S 0.77072(7) 0.45754(13) 0.86996(9) 0.0134(3) Uani 1 1 d . . . . .
S13 S 0.44881(8) 0.33271(13) 0.64881(9) 0.0148(3) Uani 1 1 d . . . . .
S6 S 0.92076(8) 0.52283(13) 0.82551(9) 0.0139(3) Uani 1 1 d . . . . .
S9 S 0.61757(7) 0.34781(13) 0.79278(10) 0.0145(3) Uani 1 1 d . . . . .
S1 S 0.91760(8) 0.06942(13) 0.66689(9) 0.0151(3) Uani 1 1 d . . . . .
S10 S 0.67302(8) 0.66705(14) 0.81483(10) 0.0184(4) Uani 1 1 d . . . . .
S14 S 0.53231(8) 0.82514(13) 0.66116(9) 0.0147(3) Uani 1 1 d . . . . .
N11 N 0.9366(3) 0.8241(5) 0.5125(3) 0.0153(12) Uani 1 1 d . . . . .
H11 H 0.9445 0.7929 0.5613 0.018 Uiso 1 1 calc R . . . .
N8 N 0.8429(3) 0.5717(5) 0.3843(4) 0.0215(13) Uani 1 1 d . . . . .
H8 H 0.8774 0.5369 0.3670 0.026 Uiso 1 1 calc R . . . .
O2 O 0.7771(3) 0.6579(5) 0.6074(4) 0.0367(15) Uani 1 1 d . . . . .
H2C H 0.7788 0.6000 0.6252 0.055 Uiso 1 1 calc GR . . . .
N5 N 0.6617(3) 0.1880(5) 1.0092(4) 0.0252(14) Uani 1 1 d . . . . .
H5 H 0.6767 0.1392 1.0490 0.030 Uiso 1 1 calc R . . . .
N9 N 0.8833(3) 0.6112(5) 0.5320(3) 0.0230(14) Uani 1 1 d . . . . .
H9A H 0.9205 0.6163 0.5635 0.028 Uiso 1 1 calc R . . . .
H9B H 0.8527 0.6306 0.5546 0.028 Uiso 1 1 calc R . . . .
N12 N 0.8050(3) 0.8028(5) 0.4618(3) 0.0215(13) Uani 1 1 d . . . . .
H12A H 0.7868 0.8395 0.4229 0.026 Uiso 1 1 calc R . . . .
H12B H 0.7756 0.7616 0.4737 0.026 Uiso 1 1 calc R . . . .
N2 N 0.6360(3) 0.4780(5) 1.1073(4) 0.0239(14) Uani 1 1 d . . . . .
H2 H 0.5939 0.4794 1.1198 0.029 Uiso 1 1 calc R . . . .
N10 N 0.9781(3) 0.6996(5) 0.4151(3) 0.0208(13) Uani 1 1 d . . . . .
H10A H 0.9874 0.6337 0.4100 0.025 Uiso 1 1 calc R . . . .
H10B H 0.9790 0.7318 0.3734 0.025 Uiso 1 1 calc R . . . .
O1 O 0.6923(3) 0.6581(8) 0.4669(4) 0.060(2) Uani 1 1 d . . . . .
H1 H 0.6652 0.6381 0.4320 0.090 Uiso 1 1 calc GR . . . .
N4 N 0.5492(3) 0.2703(6) 1.0374(4) 0.0305(16) Uani 1 1 d . . . . .
H4A H 0.5349 0.2730 1.0787 0.037 Uiso 1 1 calc R . . . .
H4B H 0.5234 0.3077 1.0038 0.037 Uiso 1 1 calc R . . . .
N3 N 0.6854(3) 0.2954(6) 1.1698(4) 0.0293(15) Uani 1 1 d . . . . .
H3A H 0.6625 0.2449 1.1835 0.035 Uiso 1 1 calc R . . . .
H3B H 0.7253 0.2733 1.1750 0.035 Uiso 1 1 calc R . . . .
C14 C 0.9988(3) 0.8462(6) 0.4967(4) 0.0170(14) Uani 1 1 d . . . . .
H14A H 1.0269 0.8753 0.5395 0.020 Uiso 1 1 calc R . . . .
H14B H 0.9945 0.8955 0.4570 0.020 Uiso 1 1 calc R . . . .
N7 N 0.8434(3) 0.7601(5) 0.3149(4) 0.0231(14) Uani 1 1 d . . . . .
H7A H 0.8129 0.8071 0.3126 0.028 Uiso 1 1 calc R . . . .
H7B H 0.8747 0.7877 0.2966 0.028 Uiso 1 1 calc R . . . .
C16 C 0.8312(4) 0.8717(6) 0.5235(4) 0.0234(16) Uani 1 1 d . . . . .
H16A H 0.8367 0.8342 0.5692 0.028 Uiso 1 1 calc R . . . .
H16B H 0.8019 0.9281 0.5249 0.028 Uiso 1 1 calc R . . . .
N1 N 0.6198(4) 0.4318(6) 0.9589(4) 0.0330(16) Uani 1 1 d . . . . .
H1A H 0.6530 0.4411 0.9381 0.040 Uiso 1 1 calc R . . . .
H1B H 0.5888 0.4018 0.9263 0.040 Uiso 1 1 calc R . . . .
C15 C 0.8942(3) 0.9132(6) 0.5145(4) 0.0185(14) Uani 1 1 d . . . . .
H15A H 0.8891 0.9523 0.4695 0.022 Uiso 1 1 calc R . . . .
H15B H 0.9122 0.9581 0.5550 0.022 Uiso 1 1 calc R . . . .
N6 N 0.7541(3) 0.3483(6) 1.0396(4) 0.0313(16) Uani 1 1 d . . . . .
H6A H 0.7566 0.3964 1.0064 0.038 Uiso 1 1 calc R . . . .
H6B H 0.7803 0.3651 1.0815 0.038 Uiso 1 1 calc R . . . .
C13 C 1.0264(3) 0.7459(6) 0.4753(4) 0.0190(15) Uani 1 1 d . . . . .
H13A H 1.0657 0.7589 0.4591 0.023 Uiso 1 1 calc R . . . .
H13B H 1.0355 0.6995 0.5168 0.023 Uiso 1 1 calc R . . . .
C11 C 0.8233(4) 0.5034(6) 0.4363(5) 0.0284(18) Uani 1 1 d . . . . .
H11A H 0.8182 0.4342 0.4164 0.034 Uiso 1 1 calc R . . . .
H11B H 0.7825 0.5257 0.4454 0.034 Uiso 1 1 calc R . . . .
C5 C 0.5500(4) 0.1629(7) 1.0125(5) 0.0298(18) Uani 1 1 d . . . . .
H5A H 0.5084 0.1445 0.9838 0.036 Uiso 1 1 calc R . . . .
H5B H 0.5598 0.1173 1.0544 0.036 Uiso 1 1 calc R . . . .
C7 C 0.7118(4) 0.1976(7) 0.9656(5) 0.0281(18) Uani 1 1 d . . . . .
H7C H 0.6968 0.2410 0.9233 0.034 Uiso 1 1 calc R . . . .
H7D H 0.7219 0.1303 0.9487 0.034 Uiso 1 1 calc R . . . .
C9 C 0.8178(4) 0.6697(6) 0.2719(4) 0.0259(17) Uani 1 1 d . . . . .
H9C H 0.8509 0.6380 0.2513 0.031 Uiso 1 1 calc R . . . .
H9D H 0.7834 0.6902 0.2320 0.031 Uiso 1 1 calc R . . . .
C1 C 0.5976(4) 0.5316(7) 0.9809(5) 0.0311(18) Uani 1 1 d . . . . .
H1C H 0.5534 0.5265 0.9849 0.037 Uiso 1 1 calc R . . . .
H1D H 0.6007 0.5834 0.9445 0.037 Uiso 1 1 calc R . . . .
C2 C 0.6392(4) 0.5620(6) 1.0544(5) 0.0273(17) Uani 1 1 d . . . . .
H2A H 0.6829 0.5721 1.0496 0.033 Uiso 1 1 calc R . . . .
H2B H 0.6239 0.6258 1.0714 0.033 Uiso 1 1 calc R . . . .
C3 C 0.6848(4) 0.4843(7) 1.1746(5) 0.0282(17) Uani 1 1 d . . . . .
H3C H 0.6764 0.5427 1.2034 0.034 Uiso 1 1 calc R . . . .
H3D H 0.7264 0.4937 1.1630 0.034 Uiso 1 1 calc R . . . .
C17 C 0.6702(4) 0.6423(9) 0.5322(5) 0.043(3) Uani 1 1 d . . . . .
H17A H 0.6685 0.5692 0.5419 0.052 Uiso 1 1 calc R . . . .
H17B H 0.6276 0.6702 0.5268 0.052 Uiso 1 1 calc R . . . .
C6 C 0.6001(4) 0.1507(7) 0.9663(5) 0.0328(19) Uani 1 1 d . . . . .
H6C H 0.6037 0.0790 0.9535 0.039 Uiso 1 1 calc R . . . .
H6D H 0.5880 0.1902 0.9216 0.039 Uiso 1 1 calc R . . . .
C8 C 0.7708(4) 0.2448(7) 1.0140(5) 0.0311(19) Uani 1 1 d . . . . .
H8A H 0.7863 0.2005 1.0557 0.037 Uiso 1 1 calc R . . . .
H8B H 0.8043 0.2517 0.9867 0.037 Uiso 1 1 calc R . . . .
C10 C 0.7934(4) 0.5938(7) 0.3200(5) 0.0302(18) Uani 1 1 d . . . . .
H10C H 0.7563 0.6218 0.3349 0.036 Uiso 1 1 calc R . . . .
H10D H 0.7808 0.5307 0.2931 0.036 Uiso 1 1 calc R . . . .
C4 C 0.6841(4) 0.3862(7) 1.2175(5) 0.0285(18) Uani 1 1 d . . . . .
H4C H 0.7209 0.3846 1.2579 0.034 Uiso 1 1 calc R . . . .
H4D H 0.6460 0.3841 1.2376 0.034 Uiso 1 1 calc R . . . .
C12 C 0.8725(5) 0.5033(6) 0.5070(5) 0.0316(19) Uani 1 1 d . . . . .
H12C H 0.8575 0.4628 0.5435 0.038 Uiso 1 1 calc R . . . .
H12D H 0.9120 0.4733 0.4995 0.038 Uiso 1 1 calc R . . . .
C18 C 0.7138(4) 0.6937(7) 0.5942(6) 0.038(2) Uani 1 1 d . . . . .
H18A H 0.7138 0.7671 0.5845 0.046 Uiso 1 1 calc R . . . .
H18B H 0.6973 0.6839 0.6381 0.046 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 S4 2.5717(16) . ?
Sn1 S3 2.4238(16) . ?
Sn1 S5 2.5873(17) 2_746 ?
Sn1 S2 2.4667(16) . ?
Sn1 S1 2.3889(17) . ?
Sn3 S4 2.6039(16) . ?
Sn3 S3 2.4309(17) . ?
Sn3 S7 2.4671(17) . ?
Sn3 S8 2.4821(16) . ?
Sn3 S6 2.4170(17) . ?
Sn5 S11 2.6170(17) . ?
Sn5 S12 2.4205(17) . ?
Sn5 S13 2.3817(17) . ?
Sn5 S9 2.4340(16) . ?
Sn5 S14 2.6023(17) 2_646 ?
Sn2 S4 2.6536(16) . ?
Sn2 S5 2.4104(17) . ?
Sn2 S2 2.4419(16) . ?
Sn2 S6 2.4118(17) . ?
Sn2 S1 2.5673(17) 2_756 ?
Sn4 S11 2.6316(16) . ?
Sn4 S7 2.4323(16) . ?
Sn4 S8 2.4935(16) . ?
Sn4 S9 2.4259(17) . ?
Sn4 S10 2.4315(18) . ?
Sn6 S11 2.6028(17) . ?
Sn6 S12 2.4400(17) . ?
Sn6 S13 2.5957(17) 2_656 ?
Sn6 S10 2.4183(17) . ?
Sn6 S14 2.3908(17) . ?
Zn2 N11 2.178(6) . ?
Zn2 N8 2.162(6) . ?
Zn2 N9 2.197(6) . ?
Zn2 N12 2.173(6) . ?
Zn2 N10 2.177(6) . ?
Zn2 N7 2.357(7) . ?
Zn1 N5 2.116(7) . ?
Zn1 N2 2.162(7) . ?
Zn1 N4 2.214(7) . ?
Zn1 N3 2.168(7) . ?
Zn1 N1 2.207(7) . ?
Zn1 N6 2.381(7) . ?
S5 Sn1 2.5873(17) 2_756 ?
S13 Sn6 2.5957(17) 2_646 ?
S1 Sn2 2.5674(17) 2_746 ?
S14 Sn5 2.6024(17) 2_656 ?
N11 H11 0.9800 . ?
N11 C14 1.457(9) . ?
N11 C15 1.477(9) . ?
N8 H8 0.9800 . ?
N8 C11 1.445(10) . ?
N8 C10 1.453(10) . ?
O2 H2C 0.8200 . ?
O2 C18 1.406(11) . ?
N5 H5 0.9800 . ?
N5 C7 1.488(11) . ?
N5 C6 1.474(10) . ?
N9 H9A 0.8900 . ?
N9 H9B 0.8900 . ?
N9 C12 1.480(10) . ?
N12 H12A 0.8900 . ?
N12 H12B 0.8900 . ?
N12 C16 1.475(10) . ?
N2 H2 0.9800 . ?
N2 C2 1.485(10) . ?
N2 C3 1.460(10) . ?
N10 H10A 0.8900 . ?
N10 H10B 0.8900 . ?
N10 C13 1.486(9) . ?
O1 H1 0.8200 . ?
O1 C17 1.416(11) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 C5 1.472(11) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C4 1.484(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.520(10) . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
N7 C9 1.464(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.498(10) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C1 1.470(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 C8 1.497(12) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.508(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.524(12) . ?
C7 H7C 0.9700 . ?
C7 H7D 0.9700 . ?
C7 C8 1.520(12) . ?
C9 H9C 0.9700 . ?
C9 H9D 0.9700 . ?
C9 C10 1.502(12) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C1 C2 1.524(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C3 C4 1.509(12) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.486(14) . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?

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
S4 Sn1 S5 175.57(5) . 2_746 ?
S3 Sn1 S4 88.49(5) . . ?
S3 Sn1 S5 93.25(6) . 2_746 ?
S3 Sn1 S2 118.61(6) . . ?
S2 Sn1 S4 86.04(5) . . ?
S2 Sn1 S5 89.55(5) . 2_746 ?
S1 Sn1 S4 96.13(6) . . ?
S1 Sn1 S3 119.32(6) . . ?
S1 Sn1 S5 86.56(6) . 2_746 ?
S1 Sn1 S2 122.07(6) . . ?
S3 Sn3 S4 87.61(5) . . ?
S3 Sn3 S7 123.28(6) . . ?
S3 Sn3 S8 94.90(6) . . ?
S7 Sn3 S4 87.24(5) . . ?
S7 Sn3 S8 89.01(5) . . ?
S8 Sn3 S4 176.21(5) . . ?
S6 Sn3 S4 87.13(5) . . ?
S6 Sn3 S3 114.87(6) . . ?
S6 Sn3 S7 121.20(6) . . ?
S6 Sn3 S8 94.37(6) . . ?
S12 Sn5 S11 86.50(5) . . ?
S12 Sn5 S9 118.66(6) . . ?
S12 Sn5 S14 89.10(6) . 2_646 ?
S13 Sn5 S11 100.69(6) . . ?
S13 Sn5 S12 127.44(6) . . ?
S13 Sn5 S9 113.78(6) . . ?
S13 Sn5 S14 88.94(6) . 2_646 ?
S9 Sn5 S11 85.99(5) . . ?
S9 Sn5 S14 88.45(6) . 2_646 ?
S14 Sn5 S11 170.19(5) 2_646 . ?
S5 Sn2 S4 94.39(5) . . ?
S5 Sn2 S2 124.17(6) . . ?
S5 Sn2 S6 121.68(6) . . ?
S5 Sn2 S1 86.56(6) . 2_756 ?
S2 Sn2 S4 84.77(5) . . ?
S2 Sn2 S1 98.88(6) . 2_756 ?
S6 Sn2 S4 86.12(5) . . ?
S6 Sn2 S2 113.97(6) . . ?
S6 Sn2 S1 89.08(6) . 2_756 ?
S1 Sn2 S4 174.87(5) 2_756 . ?
S7 Sn4 S11 96.36(5) . . ?
S7 Sn4 S8 89.53(5) . . ?
S8 Sn4 S11 173.81(5) . . ?
S9 Sn4 S11 85.83(5) . . ?
S9 Sn4 S7 111.27(6) . . ?
S9 Sn4 S8 93.80(6) . . ?
S9 Sn4 S10 125.10(6) . . ?
S10 Sn4 S11 86.02(5) . . ?
S10 Sn4 S7 123.58(6) . . ?
S10 Sn4 S8 89.15(6) . . ?
S12 Sn6 S11 86.42(5) . . ?
S12 Sn6 S13 88.71(6) . 2_656 ?
S13 Sn6 S11 173.12(6) 2_656 . ?
S10 Sn6 S11 86.94(6) . . ?
S10 Sn6 S12 112.56(6) . . ?
S10 Sn6 S13 90.46(6) . 2_656 ?
S14 Sn6 S11 97.86(6) . . ?
S14 Sn6 S12 124.05(6) . . ?
S14 Sn6 S13 88.90(6) . 2_656 ?
S14 Sn6 S10 123.34(6) . . ?
N11 Zn2 N9 88.2(2) . . ?
N11 Zn2 N7 118.7(2) . . ?
N8 Zn2 N11 164.8(2) . . ?
N8 Zn2 N9 78.7(2) . . ?
N8 Zn2 N12 107.9(2) . . ?
N8 Zn2 N10 98.5(2) . . ?
N8 Zn2 N7 75.5(2) . . ?
N9 Zn2 N7 151.8(2) . . ?
N12 Zn2 N11 80.0(2) . . ?
N12 Zn2 N9 91.5(3) . . ?
N12 Zn2 N10 151.0(2) . . ?
N12 Zn2 N7 85.8(2) . . ?
N10 Zn2 N11 77.4(2) . . ?
N10 Zn2 N9 105.6(3) . . ?
N10 Zn2 N7 89.4(2) . . ?
N5 Zn1 N2 177.7(3) . . ?
N5 Zn1 N4 80.2(3) . . ?
N5 Zn1 N3 98.9(3) . . ?
N5 Zn1 N1 102.5(3) . . ?
N5 Zn1 N6 78.4(3) . . ?
N2 Zn1 N4 101.1(3) . . ?
N2 Zn1 N3 79.1(3) . . ?
N2 Zn1 N1 79.4(3) . . ?
N2 Zn1 N6 100.6(3) . . ?
N4 Zn1 N6 157.1(3) . . ?
N3 Zn1 N4 102.7(3) . . ?
N3 Zn1 N1 156.7(3) . . ?
N3 Zn1 N6 88.6(3) . . ?
N1 Zn1 N4 90.2(3) . . ?
N1 Zn1 N6 86.6(3) . . ?
Sn1 S4 Sn3 86.14(5) . . ?
Sn1 S4 Sn2 88.26(5) . . ?
Sn3 S4 Sn2 87.04(5) . . ?
Sn5 S11 Sn4 85.37(5) . . ?
Sn6 S11 Sn5 88.09(5) . . ?
Sn6 S11 Sn4 86.57(5) . . ?
Sn5 S12 Sn6 96.60(6) . . ?
Sn1 S3 Sn3 93.45(6) . . ?
Sn4 S7 Sn3 91.55(6) . . ?
Sn2 S5 Sn1 88.13(5) . 2_756 ?
Sn2 S2 Sn1 95.68(5) . . ?
Sn3 S8 Sn4 89.76(5) . . ?
Sn5 S13 Sn6 87.89(6) . 2_646 ?
Sn2 S6 Sn3 97.14(6) . . ?
Sn4 S9 Sn5 94.14(6) . . ?
Sn1 S1 Sn2 89.06(5) . 2_746 ?
Sn6 S10 Sn4 95.46(6) . . ?
Sn6 S14 Sn5 87.54(6) . 2_656 ?
Zn2 N11 H11 106.6 . . ?
C14 N11 Zn2 112.6(4) . . ?
C14 N11 H11 106.6 . . ?
C14 N11 C15 116.5(6) . . ?
C15 N11 Zn2 107.3(4) . . ?
C15 N11 H11 106.6 . . ?
Zn2 N8 H8 106.7 . . ?
C11 N8 Zn2 110.5(5) . . ?
C11 N8 H8 106.7 . . ?
C11 N8 C10 114.4(6) . . ?
C10 N8 Zn2 111.3(5) . . ?
C10 N8 H8 106.7 . . ?
C18 O2 H2C 109.5 . . ?
Zn1 N5 H5 108.2 . . ?
C7 N5 Zn1 109.7(5) . . ?
C7 N5 H5 108.2 . . ?
C6 N5 Zn1 109.0(5) . . ?
C6 N5 H5 108.2 . . ?
C6 N5 C7 113.4(7) . . ?
Zn2 N9 H9A 109.8 . . ?
Zn2 N9 H9B 109.8 . . ?
H9A N9 H9B 108.2 . . ?
C12 N9 Zn2 109.6(5) . . ?
C12 N9 H9A 109.8 . . ?
C12 N9 H9B 109.8 . . ?
Zn2 N12 H12A 110.1 . . ?
Zn2 N12 H12B 110.1 . . ?
H12A N12 H12B 108.4 . . ?
C16 N12 Zn2 108.1(4) . . ?
C16 N12 H12A 110.1 . . ?
C16 N12 H12B 110.1 . . ?
Zn1 N2 H2 108.7 . . ?
C2 N2 Zn1 108.8(5) . . ?
C2 N2 H2 108.7 . . ?
C3 N2 Zn1 107.7(5) . . ?
C3 N2 H2 108.7 . . ?
C3 N2 C2 114.1(7) . . ?
Zn2 N10 H10A 109.5 . . ?
Zn2 N10 H10B 109.5 . . ?
H10A N10 H10B 108.0 . . ?
C13 N10 Zn2 110.9(4) . . ?
C13 N10 H10A 109.5 . . ?
C13 N10 H10B 109.5 . . ?
C17 O1 H1 109.5 . . ?
Zn1 N4 H4A 110.0 . . ?
Zn1 N4 H4B 110.0 . . ?
H4A N4 H4B 108.4 . . ?
C5 N4 Zn1 108.6(5) . . ?
C5 N4 H4A 110.0 . . ?
C5 N4 H4B 110.0 . . ?
Zn1 N3 H3A 109.3 . . ?
Zn1 N3 H3B 109.3 . . ?
H3A N3 H3B 108.0 . . ?
C4 N3 Zn1 111.4(5) . . ?
C4 N3 H3A 109.3 . . ?
C4 N3 H3B 109.3 . . ?
N11 C14 H14A 110.1 . . ?
N11 C14 H14B 110.1 . . ?
N11 C14 C13 108.0(6) . . ?
H14A C14 H14B 108.4 . . ?
C13 C14 H14A 110.1 . . ?
C13 C14 H14B 110.1 . . ?
Zn2 N7 H7A 109.7 . . ?
Zn2 N7 H7B 109.7 . . ?
H7A N7 H7B 108.2 . . ?
C9 N7 Zn2 109.7(5) . . ?
C9 N7 H7A 109.7 . . ?
C9 N7 H7B 109.7 . . ?
N12 C16 H16A 109.8 . . ?
N12 C16 H16B 109.8 . . ?
N12 C16 C15 109.6(6) . . ?
H16A C16 H16B 108.2 . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
Zn1 N1 H1A 109.8 . . ?
Zn1 N1 H1B 109.8 . . ?
H1A N1 H1B 108.2 . . ?
C1 N1 Zn1 109.4(5) . . ?
C1 N1 H1A 109.8 . . ?
C1 N1 H1B 109.8 . . ?
N11 C15 C16 107.2(6) . . ?
N11 C15 H15A 110.3 . . ?
N11 C15 H15B 110.3 . . ?
C16 C15 H15A 110.3 . . ?
C16 C15 H15B 110.3 . . ?
H15A C15 H15B 108.5 . . ?
Zn1 N6 H6A 110.7 . . ?
Zn1 N6 H6B 110.7 . . ?
H6A N6 H6B 108.8 . . ?
C8 N6 Zn1 105.3(5) . . ?
C8 N6 H6A 110.7 . . ?
C8 N6 H6B 110.7 . . ?
N10 C13 C14 107.4(6) . . ?
N10 C13 H13A 110.2 . . ?
N10 C13 H13B 110.2 . . ?
C14 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
N8 C11 H11A 109.7 . . ?
N8 C11 H11B 109.7 . . ?
N8 C11 C12 110.0(7) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
N4 C5 H5A 109.8 . . ?
N4 C5 H5B 109.8 . . ?
N4 C5 C6 109.6(7) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
N5 C7 H7C 110.0 . . ?
N5 C7 H7D 110.0 . . ?
N5 C7 C8 108.3(7) . . ?
H7C C7 H7D 108.4 . . ?
C8 C7 H7C 110.0 . . ?
C8 C7 H7D 110.0 . . ?
N7 C9 H9C 109.7 . . ?
N7 C9 H9D 109.7 . . ?
N7 C9 C10 109.6(7) . . ?
H9C C9 H9D 108.2 . . ?
C10 C9 H9C 109.7 . . ?
C10 C9 H9D 109.7 . . ?
N1 C1 H1C 110.0 . . ?
N1 C1 H1D 110.0 . . ?
N1 C1 C2 108.7(7) . . ?
H1C C1 H1D 108.3 . . ?
C2 C1 H1C 110.0 . . ?
C2 C1 H1D 110.0 . . ?
N2 C2 C1 108.1(7) . . ?
N2 C2 H2A 110.1 . . ?
N2 C2 H2B 110.1 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
N2 C3 H3C 109.9 . . ?
N2 C3 H3D 109.9 . . ?
N2 C3 C4 109.0(7) . . ?
H3C C3 H3D 108.3 . . ?
C4 C3 H3C 109.9 . . ?
C4 C3 H3D 109.9 . . ?
O1 C17 H17A 109.7 . . ?
O1 C17 H17B 109.7 . . ?
O1 C17 C18 109.8(8) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
N5 C6 C5 108.4(7) . . ?
N5 C6 H6C 110.0 . . ?
N5 C6 H6D 110.0 . . ?
C5 C6 H6C 110.0 . . ?
C5 C6 H6D 110.0 . . ?
H6C C6 H6D 108.4 . . ?
N6 C8 C7 109.1(7) . . ?
N6 C8 H8A 109.9 . . ?
N6 C8 H8B 109.9 . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
N8 C10 C9 109.9(6) . . ?
N8 C10 H10C 109.7 . . ?
N8 C10 H10D 109.7 . . ?
C9 C10 H10C 109.7 . . ?
C9 C10 H10D 109.7 . . ?
H10C C10 H10D 108.2 . . ?
N3 C4 C3 110.3(7) . . ?
N3 C4 H4C 109.6 . . ?
N3 C4 H4D 109.6 . . ?
C3 C4 H4C 109.6 . . ?
C3 C4 H4D 109.6 . . ?
H4C C4 H4D 108.1 . . ?
N9 C12 C11 108.0(7) . . ?
N9 C12 H12C 110.1 . . ?
N9 C12 H12D 110.1 . . ?
C11 C12 H12C 110.1 . . ?
C11 C12 H12D 110.1 . . ?
H12C C12 H12D 108.4 . . ?
O2 C18 C17 114.4(8) . . ?
O2 C18 H18A 108.7 . . ?
O2 C18 H18B 108.7 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?

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
Zn2 N11 C14 C13 -39.1(7) . . . . ?
Zn2 N11 C15 C16 46.9(6) . . . . ?
Zn2 N8 C11 C12 -41.5(8) . . . . ?
Zn2 N8 C10 C9 50.8(8) . . . . ?
Zn2 N9 C12 C11 -39.4(8) . . . . ?
Zn2 N12 C16 C15 40.1(7) . . . . ?
Zn2 N10 C13 C14 -42.9(7) . . . . ?
Zn2 N7 C9 C10 29.4(7) . . . . ?
Zn1 N5 C7 C8 53.3(7) . . . . ?
Zn1 N5 C6 C5 -47.2(8) . . . . ?
Zn1 N2 C2 C1 45.7(7) . . . . ?
Zn1 N2 C3 C4 -49.3(7) . . . . ?
Zn1 N4 C5 C6 -33.6(8) . . . . ?
Zn1 N3 C4 C3 -24.7(8) . . . . ?
Zn1 N1 C1 C2 38.2(8) . . . . ?
Zn1 N6 C8 C7 35.0(7) . . . . ?
N11 C14 C13 N10 53.5(7) . . . . ?
N8 C11 C12 N9 54.2(9) . . . . ?
N5 C7 C8 N6 -59.6(9) . . . . ?
N12 C16 C15 N11 -59.3(8) . . . . ?
N2 C3 C4 N3 49.5(9) . . . . ?
O1 C17 C18 O2 -60.1(11) . . . . ?
N4 C5 C6 N5 54.4(9) . . . . ?
C14 N11 C15 C16 174.0(6) . . . . ?
N7 C9 C10 N8 -53.0(9) . . . . ?
N1 C1 C2 N2 -56.5(9) . . . . ?
C15 N11 C14 C13 -163.6(6) . . . . ?
C11 N8 C10 C9 176.9(7) . . . . ?
C7 N5 C6 C5 -169.8(7) . . . . ?
C2 N2 C3 C4 -170.2(7) . . . . ?
C3 N2 C2 C1 166.0(7) . . . . ?
C6 N5 C7 C8 175.4(7) . . . . ?
C10 N8 C11 C12 -168.1(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.345 -0.006 0.154 15.0 1.5 ?
2 0.345 0.506 0.654 15.0 1.5 ?
3 0.655 0.006 0.846 15.0 1.1 ?
4 0.655 0.494 0.346 15.0 1.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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 2.277
_oxdiff_exptl_absorpt_empirical_full_min 0.583
####################################################################### 
# 
# 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_SnS-Mn
_database_code_depnum_ccdc_archive 'CCDC 2132504'
loop_
_audit_author_name
_audit_author_address
'Kaili Liu'
;University of Chinese Academy of Science
China
;
_audit_update_record             
;
2022-03-03 deposited with the CCDC.	2022-03-10 downloaded from the CCDC.
;
_audit_creation_date             2022-03-01
_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         'S14 Sn6, 2(C8 H26 Mn N6), C2 H6 O2'
_chemical_formula_sum            'C18 H58 Mn2 N12 O2 S14 Sn6'
_chemical_formula_weight         1745.62
_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 0.0147 0.0070 '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'
Mn Mn -0.0128 2.2603 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2922 0.4242 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.1615 4.3561 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.7391(6)
_cell_length_b                   13.0228(3)
_cell_length_c                   18.5826(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.740(3)
_cell_angle_gamma                90
_cell_volume                     5110.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40932
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.5970
_cell_measurement_theta_min      3.4590
_shelx_estimated_absorpt_T_max   0.221
_shelx_estimated_absorpt_T_min   0.098
_exptl_absorpt_coefficient_mu    21.638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73178
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.871
_diffrn_reflns_theta_min         3.467
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     63.00  88.00   0.50    0.28    --   72.41  38.00  30.00   50
  2  ω    108.00 134.00   0.50    0.28    --   72.41  38.00  30.00   52
  3  ω     89.00 118.00   0.50    0.28    --   72.41 101.00  45.00   58
  4  ω    112.00 138.00   0.50    0.28    --   72.41  19.00-180.00   52
  5  ω     57.00  82.00   0.50    0.28    --   72.41  19.00-180.00   50
  6  ω     53.00 105.00   0.50    0.28    --   72.41 -99.00-180.00  104
  7  ω     20.00 111.00   0.50    0.28    --   72.41-125.00-180.00  182
  8  ω      0.00  64.00   0.50    0.28    --   72.41-101.00 -58.00  128
  9  ω     71.00 102.00   0.50    0.28    --   72.41-101.00 -58.00   62
 10  ω      2.00  95.00   0.50    0.28    --   72.41 -77.00 -60.00  186
 11  ω      0.00  32.00   0.50    0.28    --   72.41 -77.00-120.00   64
 12  ω     58.00  94.00   0.50    0.28    --   72.41 -77.00-120.00   72
 13  ω     28.00  88.00   0.50    0.28    --   72.41 -57.00   0.00  120
 14  ω      0.00  71.00   0.50    0.28    --   72.41 -38.00   0.00  142
 15  ω      0.00  45.00   0.50    0.28    --   72.41 -38.00 -30.00   90
 16  ω     -1.00  48.00   0.50    0.07    --   -1.25  77.00  60.00   98
 17  ω    -85.00 -59.00   0.50    0.28    --  -74.91 101.00  45.00   52
 18  ω   -110.00 -26.00   0.50    0.28    --  -74.91 125.00  60.00  168
 19  ω    -17.00  72.00   0.50    0.07    --   -1.25  57.00 -60.00  178
 20  ω     15.00  41.00   0.50    0.07    --   -1.25  77.00-180.00   52
 21  ω    -91.00 -26.00   0.50    0.28    --  -74.91 125.00-180.00  130
 22  ω    -70.00  -1.00   0.50    0.28    --  -74.91  38.00-120.00  138
 23  ω    -68.00  -7.00   0.50    0.28    --  -74.91  38.00-150.00  122
 24  ω    -40.00  -1.00   0.50    0.28    --  -74.91  38.00   0.00   78
 25  ω   -129.00 -89.00   0.50    0.28    --  -74.91 -99.00-180.00   80
 26  ω   -130.00 -90.00   0.50    0.28    --  -74.91-101.00 -58.00   80
 27  ω   -116.00 -81.00   0.50    0.28    --  -74.91-125.00 -60.00   70
 28  ω   -147.00 -86.00   0.50    0.28    --  -74.91-125.00 120.00  122
 29  ω    -74.00  13.00   0.50    0.07    --   -1.25 -38.00 150.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0600921000
_diffrn_orient_matrix_UB_12      0.0177360000
_diffrn_orient_matrix_UB_13      0.0026538000
_diffrn_orient_matrix_UB_21      0.0071012000
_diffrn_orient_matrix_UB_22      -0.0620735000
_diffrn_orient_matrix_UB_23      0.0588805000
_diffrn_orient_matrix_UB_31      0.0188640000
_diffrn_orient_matrix_UB_32      0.0800300000
_diffrn_orient_matrix_UB_33      0.0450888000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9951
_reflns_number_total             11334
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.484
_refine_diff_density_min         -2.133
_refine_diff_density_rms         0.254
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         11334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.061
_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)+(0.0541P)²+24.2264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1068
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 N8(H8), N2(H2), N11(H11), N5(H5)
2.b Secondary CH2 refined with riding coordinates:
 N10(H10A,H10B), N7(H7A,H7B), N9(H9A,H9B), N12(H12A,H12B), C12(H12C,H12D),
 C11(H11A,H11B), C9(H9C,H9D), N3(H3A,H3B), C10(H10C,H10D), C13(H13A,H13B),
 N4(H4A,H4B), C14(H14A,H14B), N1(H1A,H1B), N6(H6A,H6B), C3(H3C,H3D), C15(H15A,
 H15B), C16(H16A,H16B), C5(H5A,H5B), C6(H6C,H6D), C2(H2A,H2B), C18(H18A,H18B),
 C4(H4C,H4D), C1(H1C,H1D), C7(H7C,H7D), C17(H17A,H17B), C8(H8A,H8B)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Sn6 Sn 0.01187(2) 0.47697(2) 0.74419(2) 0.01150(8) Uani 1 1 d . . . . .
Sn5 Sn 0.05918(2) 0.21155(2) 0.73782(2) 0.01092(8) Uani 1 1 d . . . . .
Sn4 Sn 0.16587(2) 0.40923(2) 0.71882(2) 0.01186(8) Uani 1 1 d . . . . .
Sn2 Sn 0.43730(2) 0.69160(3) 0.74325(2) 0.01400(9) Uani 1 1 d . . . . .
Sn1 Sn 0.48429(2) 0.42334(3) 0.75624(2) 0.01447(9) Uani 1 1 d . . . . .
Sn3 Sn 0.32201(2) 0.49163(3) 0.73078(2) 0.01346(9) Uani 1 1 d . . . . .
Mn2 Mn 0.11729(4) 0.70899(6) 1.06990(5) 0.01481(17) Uani 1 1 d . . . . .
Mn1 Mn 0.35242(5) 0.33194(7) 0.44370(6) 0.0252(2) Uani 1 1 d . . . . .
S11 S 0.10631(6) 0.36579(9) 0.82062(7) 0.0129(2) Uani 1 1 d . . . . .
S12 S -0.03871(6) 0.31243(9) 0.70546(7) 0.0130(2) Uani 1 1 d . . . . .
S14 S -0.00409(6) 0.56781(9) 0.85103(7) 0.0129(2) Uani 1 1 d . . . . .
S4 S 0.42434(6) 0.54079(10) 0.83116(7) 0.0147(2) Uani 1 1 d . . . . .
S10 S 0.08529(6) 0.53690(10) 0.67392(7) 0.0146(2) Uani 1 1 d . . . . .
S13 S 0.07463(6) 0.08970(9) 0.83592(7) 0.0146(3) Uani 1 1 d . . . . .
S7 S 0.22879(6) 0.45252(10) 0.62756(7) 0.0161(3) Uani 1 1 d . . . . .
S9 S 0.14100(6) 0.23660(10) 0.67075(8) 0.0154(3) Uani 1 1 d . . . . .
S8 S 0.25878(6) 0.45085(11) 0.81910(7) 0.0164(3) Uani 1 1 d . . . . .
S5 S 0.55072(6) 0.32832(10) 0.85418(8) 0.0182(3) Uani 1 1 d . . . . .
S6 S 0.38192(6) 0.34579(10) 0.70305(8) 0.0176(3) Uani 1 1 d . . . . .
S1 S 0.46925(6) 0.81868(10) 0.83728(8) 0.0180(3) Uani 1 1 d . . . . .
S3 S 0.32862(6) 0.66164(11) 0.67913(8) 0.0204(3) Uani 1 1 d . . . . .
S2 S 0.51023(7) 0.57980(10) 0.69882(9) 0.0208(3) Uani 1 1 d . . . . .
N8 N 0.0592(2) 0.8152(3) 0.9834(3) 0.0164(9) Uani 1 1 d . . . . .
H8 H 0.0515 0.7790 0.9359 0.020 Uiso 1 1 calc R . . . .
N10 N 0.1643(2) 0.7466(4) 1.1908(3) 0.0209(10) Uani 1 1 d . . . . .
H10A H 0.1880 0.8028 1.1930 0.025 Uiso 1 1 calc R . . . .
H10B H 0.1348 0.7584 1.2158 0.025 Uiso 1 1 calc R . . . .
O1 O 0.2231(2) 0.6648(4) 0.8848(3) 0.0360(11) Uani 1 1 d . . . . .
H1 H 0.2212 0.6099 0.8628 0.054 Uiso 1 1 calc GR . . . .
N7 N 0.0169(2) 0.7003(4) 1.0880(3) 0.0189(10) Uani 1 1 d . . . . .
H7A H 0.0076 0.6355 1.0964 0.023 Uiso 1 1 calc R . . . .
H7B H 0.0146 0.7374 1.1275 0.023 Uiso 1 1 calc R . . . .
N2 N 0.3397(3) 0.1796(4) 0.4923(3) 0.0272(12) Uani 1 1 d . . . . .
H2 H 0.3248 0.1319 0.4511 0.033 Uiso 1 1 calc R . . . .
N11 N 0.1406(2) 0.5510(4) 1.1260(3) 0.0200(10) Uani 1 1 d . . . . .
H11 H 0.1016 0.5105 1.1176 0.024 Uiso 1 1 calc R . . . .
N9 N 0.1924(2) 0.8137(4) 1.0396(3) 0.0205(10) Uani 1 1 d . . . . .
H9A H 0.2076 0.8570 1.0766 0.025 Uiso 1 1 calc R . . . .
H9B H 0.2244 0.7760 1.0319 0.025 Uiso 1 1 calc R . . . .
N12 N 0.1344(2) 0.6039(4) 0.9779(3) 0.0211(10) Uani 1 1 d . . . . .
H12A H 0.0994 0.6012 0.9415 0.025 Uiso 1 1 calc R . . . .
H12B H 0.1653 0.6300 0.9595 0.025 Uiso 1 1 calc R . . . .
N5 N 0.3679(3) 0.4810(4) 0.3873(3) 0.0253(11) Uani 1 1 d . . . . .
H5 H 0.4099 0.4801 0.3765 0.030 Uiso 1 1 calc R . . . .
O2 O 0.3028(2) 0.6575(5) 1.0324(3) 0.0490(15) Uani 1 1 d . . . . .
H2C H 0.3306 0.6447 1.0695 0.074 Uiso 1 1 calc GR . . . .
C12 C -0.0293(3) 0.7396(4) 1.0218(3) 0.0187(11) Uani 1 1 d . . . . .
H12C H -0.0697 0.7527 1.0337 0.022 Uiso 1 1 calc R . . . .
H12D H -0.0357 0.6893 0.9823 0.022 Uiso 1 1 calc R . . . .
C11 C -0.0031(3) 0.8385(4) 0.9974(3) 0.0180(11) Uani 1 1 d . . . . .
H11A H -0.0314 0.8644 0.9527 0.022 Uiso 1 1 calc R . . . .
H11B H 0.0011 0.8902 1.0358 0.022 Uiso 1 1 calc R . . . .
C9 C 0.1632(3) 0.8717(5) 0.9720(4) 0.0240(13) Uani 1 1 d . . . . .
H9C H 0.1601 0.8286 0.9287 0.029 Uiso 1 1 calc R . . . .
H9D H 0.1890 0.9309 0.9674 0.029 Uiso 1 1 calc R . . . .
N3 N 0.4530(3) 0.2622(5) 0.4696(4) 0.0358(13) Uani 1 1 d . . . . .
H3A H 0.4689 0.2662 0.4297 0.043 Uiso 1 1 calc R . . . .
H3B H 0.4782 0.2973 0.5060 0.043 Uiso 1 1 calc R . . . .
C10 C 0.0979(3) 0.9063(4) 0.9770(3) 0.0184(11) Uani 1 1 d . . . . .
H10C H 0.1011 0.9503 1.0198 0.022 Uiso 1 1 calc R . . . .
H10D H 0.0781 0.9451 0.9331 0.022 Uiso 1 1 calc R . . . .
C13 C 0.2041(3) 0.6597(4) 1.2240(3) 0.0228(12) Uani 1 1 d . . . . .
H13A H 0.2175 0.6687 1.2773 0.027 Uiso 1 1 calc R . . . .
H13B H 0.2415 0.6561 1.2043 0.027 Uiso 1 1 calc R . . . .
N4 N 0.3105(3) 0.3009(5) 0.3213(3) 0.0354(14) Uani 1 1 d . . . . .
H4A H 0.3293 0.2461 0.3075 0.042 Uiso 1 1 calc R . . . .
H4B H 0.2695 0.2868 0.3145 0.042 Uiso 1 1 calc R . . . .
C14 C 0.1662(3) 0.5622(5) 1.2064(3) 0.0223(12) Uani 1 1 d . . . . .
H14A H 0.1931 0.5038 1.2249 0.027 Uiso 1 1 calc R . . . .
H14B H 0.1316 0.5630 1.2311 0.027 Uiso 1 1 calc R . . . .
N1 N 0.2502(3) 0.3425(5) 0.4637(4) 0.0377(14) Uani 1 1 d . . . . .
H1A H 0.2493 0.3880 0.4992 0.045 Uiso 1 1 calc R . . . .
H1B H 0.2229 0.3627 0.4224 0.045 Uiso 1 1 calc R . . . .
N6 N 0.3850(4) 0.4470(5) 0.5400(3) 0.0454(16) Uani 1 1 d . . . . .
H6A H 0.3533 0.4595 0.5614 0.054 Uiso 1 1 calc R . . . .
H6B H 0.4169 0.4202 0.5739 0.054 Uiso 1 1 calc R . . . .
C3 C 0.4007(3) 0.1401(5) 0.5364(4) 0.0330(15) Uani 1 1 d . . . . .
H3C H 0.3969 0.0679 0.5472 0.040 Uiso 1 1 calc R . . . .
H3D H 0.4131 0.1771 0.5829 0.040 Uiso 1 1 calc R . . . .
C15 C 0.1835(3) 0.5018(5) 1.0873(3) 0.0215(12) Uani 1 1 d . . . . .
H15A H 0.1930 0.4325 1.1058 0.026 Uiso 1 1 calc R . . . .
H15B H 0.2229 0.5400 1.0956 0.026 Uiso 1 1 calc R . . . .
C16 C 0.1519(3) 0.4993(4) 1.0053(4) 0.0246(13) Uani 1 1 d . . . . .
H16A H 0.1806 0.4695 0.9783 0.029 Uiso 1 1 calc R . . . .
H16B H 0.1142 0.4567 0.9971 0.029 Uiso 1 1 calc R . . . .
C5 C 0.3184(3) 0.3892(5) 0.2744(4) 0.0276(13) Uani 1 1 d . . . . .
H5A H 0.2837 0.3910 0.2306 0.033 Uiso 1 1 calc R . . . .
H5B H 0.3576 0.3822 0.2586 0.033 Uiso 1 1 calc R . . . .
C6 C 0.3194(3) 0.4875(5) 0.3179(4) 0.0299(14) Uani 1 1 d . . . . .
H6C H 0.3285 0.5450 0.2889 0.036 Uiso 1 1 calc R . . . .
H6D H 0.2783 0.4987 0.3283 0.036 Uiso 1 1 calc R . . . .
C2 C 0.2893(3) 0.1865(6) 0.5337(4) 0.0334(16) Uani 1 1 d . . . . .
H2A H 0.3046 0.2250 0.5792 0.040 Uiso 1 1 calc R . . . .
H2B H 0.2778 0.1182 0.5467 0.040 Uiso 1 1 calc R . . . .
C18 C 0.3270(3) 0.6432(7) 0.9676(4) 0.043(2) Uani 1 1 d . . . . .
H18A H 0.3276 0.5706 0.9561 0.052 Uiso 1 1 calc R . . . .
H18B H 0.3700 0.6689 0.9768 0.052 Uiso 1 1 calc R . . . .
C4 C 0.4501(3) 0.1551(5) 0.4914(4) 0.0334(15) Uani 1 1 d . . . . .
H4C H 0.4912 0.1339 0.5206 0.040 Uiso 1 1 calc R . . . .
H4D H 0.4395 0.1123 0.4475 0.040 Uiso 1 1 calc R . . . .
C1 C 0.2324(3) 0.2394(5) 0.4860(4) 0.0351(16) Uani 1 1 d . . . . .
H1C H 0.2156 0.1983 0.4422 0.042 Uiso 1 1 calc R . . . .
H1D H 0.1997 0.2462 0.5132 0.042 Uiso 1 1 calc R . . . .
C7 C 0.3647(4) 0.5655(5) 0.4390(4) 0.0380(17) Uani 1 1 d . . . . .
H7C H 0.3778 0.6291 0.4198 0.046 Uiso 1 1 calc R . . . .
H7D H 0.3214 0.5739 0.4434 0.046 Uiso 1 1 calc R . . . .
C17 C 0.2863(3) 0.6989(6) 0.9044(5) 0.0412(18) Uani 1 1 d . . . . .
H17A H 0.2867 0.7713 0.9166 0.049 Uiso 1 1 calc R . . . .
H17B H 0.3045 0.6918 0.8617 0.049 Uiso 1 1 calc R . . . .
C8 C 0.4056(4) 0.5441(6) 0.5114(4) 0.0401(17) Uani 1 1 d . . . . .
H8A H 0.4032 0.5999 0.5452 0.048 Uiso 1 1 calc R . . . .
H8B H 0.4492 0.5380 0.5075 0.048 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
Sn6 S11 2.6349(12) . ?
Sn6 S12 2.4377(13) . ?
Sn6 S14 2.4060(13) . ?
Sn6 S10 2.4190(13) . ?
Sn6 S13 2.5648(13) 2_556 ?
Sn5 S11 2.5889(13) . ?
Sn5 S12 2.4511(12) . ?
Sn5 S14 2.5933(13) 2_546 ?
Sn5 S13 2.3798(13) . ?
Sn5 S9 2.4242(13) . ?
Sn4 S11 2.5959(13) . ?
Sn4 S10 2.4155(13) . ?
Sn4 S7 2.4833(13) . ?
Sn4 S9 2.4320(13) . ?
Sn4 S8 2.4614(13) . ?
Sn2 S4 2.6123(14) . ?
Sn2 S5 2.5961(14) 2_656 ?
Sn2 S1 2.3870(14) . ?
Sn2 S3 2.4118(13) . ?
Sn2 S2 2.4365(14) . ?
Sn1 S4 2.6150(13) . ?
Sn1 S5 2.3835(14) . ?
Sn1 S6 2.4300(13) . ?
Sn1 S1 2.5944(14) 2_646 ?
Sn1 S2 2.4276(14) . ?
Sn3 S4 2.6206(13) . ?
Sn3 S7 2.4897(13) . ?
Sn3 S8 2.4364(14) . ?
Sn3 S6 2.4264(13) . ?
Sn3 S3 2.4309(14) . ?
Mn2 N8 2.264(5) . ?
Mn2 N10 2.290(5) . ?
Mn2 N7 2.289(5) . ?
Mn2 N11 2.308(5) . ?
Mn2 N9 2.298(5) . ?
Mn2 N12 2.288(5) . ?
Mn1 N2 2.224(5) . ?
Mn1 N5 2.269(5) . ?
Mn1 N3 2.310(6) . ?
Mn1 N4 2.276(6) . ?
Mn1 N1 2.343(6) . ?
Mn1 N6 2.312(6) . ?
S14 Sn5 2.5933(13) 2_556 ?
S13 Sn6 2.5648(13) 2_546 ?
S5 Sn2 2.5961(14) 2_646 ?
S1 Sn1 2.5945(14) 2_656 ?
N8 H8 0.9800 . ?
N8 C11 1.469(7) . ?
N8 C10 1.475(7) . ?
N10 H10A 0.8900 . ?
N10 H10B 0.8900 . ?
N10 C13 1.468(7) . ?
O1 H1 0.8200 . ?
O1 C17 1.408(8) . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
N7 C12 1.482(7) . ?
N2 H2 0.9800 . ?
N2 C3 1.476(8) . ?
N2 C2 1.483(9) . ?
N11 H11 0.9800 . ?
N11 C14 1.473(8) . ?
N11 C15 1.453(7) . ?
N9 H9A 0.8900 . ?
N9 H9B 0.8900 . ?
N9 C9 1.475(8) . ?
N12 H12A 0.8900 . ?
N12 H12B 0.8900 . ?
N12 C16 1.472(8) . ?
N5 H5 0.9800 . ?
N5 C6 1.461(8) . ?
N5 C7 1.473(8) . ?
O2 H2C 0.8200 . ?
O2 C18 1.437(9) . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C12 C11 1.520(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C9 H9C 0.9700 . ?
C9 H9D 0.9700 . ?
C9 C10 1.513(8) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C4 1.458(9) . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.506(8) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 C5 1.477(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C1 1.484(9) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 C8 1.482(10) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C3 C4 1.520(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.516(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.511(9) . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.507(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.482(12) . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C7 H7C 0.9700 . ?
C7 H7D 0.9700 . ?
C7 C8 1.453(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?

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
S12 Sn6 S11 85.13(4) . . ?
S12 Sn6 S13 96.58(4) . 2_556 ?
S14 Sn6 S11 94.13(4) . . ?
S14 Sn6 S12 122.17(5) . . ?
S14 Sn6 S10 121.99(5) . . ?
S14 Sn6 S13 88.16(4) . 2_556 ?
S10 Sn6 S11 86.49(4) . . ?
S10 Sn6 S12 115.69(5) . . ?
S10 Sn6 S13 89.36(4) . 2_556 ?
S13 Sn6 S11 175.85(4) 2_556 . ?
S11 Sn5 S14 174.95(4) . 2_546 ?
S12 Sn5 S11 85.87(4) . . ?
S12 Sn5 S14 89.31(4) . 2_546 ?
S13 Sn5 S11 95.63(4) . . ?
S13 Sn5 S12 120.11(5) . . ?
S13 Sn5 S14 88.06(4) . 2_546 ?
S13 Sn5 S9 119.75(5) . . ?
S9 Sn5 S11 88.06(4) . . ?
S9 Sn5 S12 120.14(5) . . ?
S9 Sn5 S14 93.10(4) . 2_546 ?
S10 Sn4 S11 87.44(4) . . ?
S10 Sn4 S7 94.57(5) . . ?
S10 Sn4 S9 115.45(5) . . ?
S10 Sn4 S8 120.48(5) . . ?
S7 Sn4 S11 176.48(4) . . ?
S9 Sn4 S11 87.73(4) . . ?
S9 Sn4 S7 93.98(5) . . ?
S9 Sn4 S8 123.53(5) . . ?
S8 Sn4 S11 87.59(4) . . ?
S8 Sn4 S7 88.91(4) . . ?
S5 Sn2 S4 174.46(5) 2_656 . ?
S1 Sn2 S4 96.85(5) . . ?
S1 Sn2 S5 88.57(5) . 2_656 ?
S1 Sn2 S3 123.67(5) . . ?
S1 Sn2 S2 124.24(5) . . ?
S3 Sn2 S4 87.07(4) . . ?
S3 Sn2 S5 90.87(5) . 2_656 ?
S3 Sn2 S2 112.08(5) . . ?
S2 Sn2 S4 86.45(4) . . ?
S2 Sn2 S5 89.57(5) . 2_656 ?
S5 Sn1 S4 100.68(5) . . ?
S5 Sn1 S6 115.16(5) . . ?
S5 Sn1 S1 88.69(5) . 2_646 ?
S5 Sn1 S2 127.55(5) . . ?
S6 Sn1 S4 86.30(4) . . ?
S6 Sn1 S1 88.50(5) . 2_646 ?
S1 Sn1 S4 170.54(4) 2_646 . ?
S2 Sn1 S4 86.58(5) . . ?
S2 Sn1 S6 117.13(5) . . ?
S2 Sn1 S1 88.77(5) . 2_646 ?
S7 Sn3 S4 175.13(4) . . ?
S8 Sn3 S4 95.34(4) . . ?
S8 Sn3 S7 89.33(4) . . ?
S6 Sn3 S4 86.25(4) . . ?
S6 Sn3 S7 93.21(5) . . ?
S6 Sn3 S8 112.93(5) . . ?
S6 Sn3 S3 122.95(5) . . ?
S3 Sn3 S4 86.49(4) . . ?
S3 Sn3 S7 89.76(5) . . ?
S3 Sn3 S8 124.08(5) . . ?
N8 Mn2 N10 127.55(17) . . ?
N8 Mn2 N7 75.17(17) . . ?
N8 Mn2 N11 153.00(17) . . ?
N8 Mn2 N9 76.86(17) . . ?
N8 Mn2 N12 89.87(17) . . ?
N10 Mn2 N11 75.44(17) . . ?
N10 Mn2 N9 86.31(18) . . ?
N7 Mn2 N10 94.92(18) . . ?
N7 Mn2 N11 90.26(17) . . ?
N7 Mn2 N9 145.45(18) . . ?
N9 Mn2 N11 123.14(17) . . ?
N12 Mn2 N10 138.33(18) . . ?
N12 Mn2 N7 114.21(18) . . ?
N12 Mn2 N11 75.31(18) . . ?
N12 Mn2 N9 85.45(18) . . ?
N2 Mn1 N5 175.7(2) . . ?
N2 Mn1 N3 76.6(2) . . ?
N2 Mn1 N4 100.9(2) . . ?
N2 Mn1 N1 76.9(2) . . ?
N2 Mn1 N6 108.0(2) . . ?
N5 Mn1 N3 101.3(2) . . ?
N5 Mn1 N4 76.0(2) . . ?
N5 Mn1 N1 105.8(2) . . ?
N5 Mn1 N6 75.6(2) . . ?
N3 Mn1 N1 151.3(2) . . ?
N3 Mn1 N6 89.6(2) . . ?
N4 Mn1 N3 105.8(2) . . ?
N4 Mn1 N1 90.0(2) . . ?
N4 Mn1 N6 149.8(2) . . ?
N6 Mn1 N1 88.1(3) . . ?
Sn5 S11 Sn6 87.61(4) . . ?
Sn5 S11 Sn4 86.07(4) . . ?
Sn4 S11 Sn6 86.97(4) . . ?
Sn6 S12 Sn5 95.41(4) . . ?
Sn6 S14 Sn5 87.99(4) . 2_556 ?
Sn2 S4 Sn1 88.01(4) . . ?
Sn2 S4 Sn3 86.44(4) . . ?
Sn1 S4 Sn3 85.66(4) . . ?
Sn4 S10 Sn6 96.24(5) . . ?
Sn5 S13 Sn6 89.23(4) . 2_546 ?
Sn4 S7 Sn3 89.99(4) . . ?
Sn5 S9 Sn4 93.54(5) . . ?
Sn3 S8 Sn4 91.77(5) . . ?
Sn1 S5 Sn2 88.08(5) . 2_646 ?
Sn3 S6 Sn1 94.26(5) . . ?
Sn2 S1 Sn1 88.04(5) . 2_656 ?
Sn2 S3 Sn3 95.46(5) . . ?
Sn1 S2 Sn2 96.60(5) . . ?
Mn2 N8 H8 107.0 . . ?
C11 N8 Mn2 112.5(3) . . ?
C11 N8 H8 107.0 . . ?
C11 N8 C10 114.6(4) . . ?
C10 N8 Mn2 108.4(3) . . ?
C10 N8 H8 107.0 . . ?
Mn2 N10 H10A 109.8 . . ?
Mn2 N10 H10B 109.8 . . ?
H10A N10 H10B 108.3 . . ?
C13 N10 Mn2 109.2(4) . . ?
C13 N10 H10A 109.8 . . ?
C13 N10 H10B 109.8 . . ?
C17 O1 H1 109.5 . . ?
Mn2 N7 H7A 109.7 . . ?
Mn2 N7 H7B 109.7 . . ?
H7A N7 H7B 108.2 . . ?
C12 N7 Mn2 110.0(3) . . ?
C12 N7 H7A 109.7 . . ?
C12 N7 H7B 109.7 . . ?
Mn1 N2 H2 107.3 . . ?
C3 N2 Mn1 110.7(4) . . ?
C3 N2 H2 107.3 . . ?
C3 N2 C2 114.2(5) . . ?
C2 N2 Mn1 109.6(4) . . ?
C2 N2 H2 107.3 . . ?
Mn2 N11 H11 108.6 . . ?
C14 N11 Mn2 111.1(3) . . ?
C14 N11 H11 108.6 . . ?
C15 N11 Mn2 105.5(4) . . ?
C15 N11 H11 108.6 . . ?
C15 N11 C14 114.4(5) . . ?
Mn2 N9 H9A 109.9 . . ?
Mn2 N9 H9B 109.9 . . ?
H9A N9 H9B 108.3 . . ?
C9 N9 Mn2 109.0(3) . . ?
C9 N9 H9A 109.9 . . ?
C9 N9 H9B 109.9 . . ?
Mn2 N12 H12A 109.3 . . ?
Mn2 N12 H12B 109.3 . . ?
H12A N12 H12B 107.9 . . ?
C16 N12 Mn2 111.7(4) . . ?
C16 N12 H12A 109.3 . . ?
C16 N12 H12B 109.3 . . ?
Mn1 N5 H5 109.4 . . ?
C6 N5 Mn1 107.6(4) . . ?
C6 N5 H5 109.4 . . ?
C6 N5 C7 113.4(6) . . ?
C7 N5 Mn1 107.7(4) . . ?
C7 N5 H5 109.4 . . ?
C18 O2 H2C 109.5 . . ?
N7 C12 H12C 110.1 . . ?
N7 C12 H12D 110.1 . . ?
N7 C12 C11 108.2(4) . . ?
H12C C12 H12D 108.4 . . ?
C11 C12 H12C 110.1 . . ?
C11 C12 H12D 110.1 . . ?
N8 C11 C12 107.7(4) . . ?
N8 C11 H11A 110.2 . . ?
N8 C11 H11B 110.2 . . ?
C12 C11 H11A 110.2 . . ?
C12 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
N9 C9 H9C 109.9 . . ?
N9 C9 H9D 109.9 . . ?
N9 C9 C10 108.7(5) . . ?
H9C C9 H9D 108.3 . . ?
C10 C9 H9C 109.9 . . ?
C10 C9 H9D 109.9 . . ?
Mn1 N3 H3A 109.8 . . ?
Mn1 N3 H3B 109.8 . . ?
H3A N3 H3B 108.2 . . ?
C4 N3 Mn1 109.4(4) . . ?
C4 N3 H3A 109.8 . . ?
C4 N3 H3B 109.8 . . ?
N8 C10 C9 109.1(5) . . ?
N8 C10 H10C 109.9 . . ?
N8 C10 H10D 109.9 . . ?
C9 C10 H10C 109.9 . . ?
C9 C10 H10D 109.9 . . ?
H10C C10 H10D 108.3 . . ?
N10 C13 H13A 109.9 . . ?
N10 C13 H13B 109.9 . . ?
N10 C13 C14 108.8(5) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
Mn1 N4 H4A 109.2 . . ?
Mn1 N4 H4B 109.2 . . ?
H4A N4 H4B 107.9 . . ?
C5 N4 Mn1 112.1(4) . . ?
C5 N4 H4A 109.2 . . ?
C5 N4 H4B 109.2 . . ?
N11 C14 C13 111.1(5) . . ?
N11 C14 H14A 109.4 . . ?
N11 C14 H14B 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
Mn1 N1 H1A 110.1 . . ?
Mn1 N1 H1B 110.1 . . ?
H1A N1 H1B 108.4 . . ?
C1 N1 Mn1 108.1(4) . . ?
C1 N1 H1A 110.1 . . ?
C1 N1 H1B 110.1 . . ?
Mn1 N6 H6A 109.7 . . ?
Mn1 N6 H6B 109.7 . . ?
H6A N6 H6B 108.2 . . ?
C8 N6 Mn1 109.8(4) . . ?
C8 N6 H6A 109.7 . . ?
C8 N6 H6B 109.7 . . ?
N2 C3 H3C 110.1 . . ?
N2 C3 H3D 110.1 . . ?
N2 C3 C4 108.0(6) . . ?
H3C C3 H3D 108.4 . . ?
C4 C3 H3C 110.1 . . ?
C4 C3 H3D 110.1 . . ?
N11 C15 H15A 110.0 . . ?
N11 C15 H15B 110.0 . . ?
N11 C15 C16 108.4(5) . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
N12 C16 C15 110.2(5) . . ?
N12 C16 H16A 109.6 . . ?
N12 C16 H16B 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
N4 C5 H5A 109.8 . . ?
N4 C5 H5B 109.8 . . ?
N4 C5 C6 109.5(5) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
N5 C6 C5 109.9(5) . . ?
N5 C6 H6C 109.7 . . ?
N5 C6 H6D 109.7 . . ?
C5 C6 H6C 109.7 . . ?
C5 C6 H6D 109.7 . . ?
H6C C6 H6D 108.2 . . ?
N2 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
N2 C2 C1 109.0(6) . . ?
H2A C2 H2B 108.3 . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
O2 C18 H18A 109.8 . . ?
O2 C18 H18B 109.8 . . ?
O2 C18 C17 109.4(6) . . ?
H18A C18 H18B 108.2 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
N3 C4 C3 111.0(6) . . ?
N3 C4 H4C 109.4 . . ?
N3 C4 H4D 109.4 . . ?
C3 C4 H4C 109.4 . . ?
C3 C4 H4D 109.4 . . ?
H4C C4 H4D 108.0 . . ?
N1 C1 C2 110.3(6) . . ?
N1 C1 H1C 109.6 . . ?
N1 C1 H1D 109.6 . . ?
C2 C1 H1C 109.6 . . ?
C2 C1 H1D 109.6 . . ?
H1C C1 H1D 108.1 . . ?
N5 C7 H7C 109.6 . . ?
N5 C7 H7D 109.6 . . ?
H7C C7 H7D 108.1 . . ?
C8 C7 N5 110.3(6) . . ?
C8 C7 H7C 109.6 . . ?
C8 C7 H7D 109.6 . . ?
O1 C17 C18 114.4(7) . . ?
O1 C17 H17A 108.7 . . ?
O1 C17 H17B 108.7 . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
N6 C8 H8A 109.9 . . ?
N6 C8 H8B 109.9 . . ?
C7 C8 N6 109.0(6) . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?

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
Mn2 N8 C11 C12 -41.3(5) . . . . ?
Mn2 N8 C10 C9 46.7(5) . . . . ?
Mn2 N10 C13 C14 -48.4(6) . . . . ?
Mn2 N7 C12 C11 -45.0(5) . . . . ?
Mn2 N11 C14 C13 -32.7(5) . . . . ?
Mn2 N11 C15 C16 -55.6(5) . . . . ?
Mn2 N9 C9 C10 41.1(5) . . . . ?
Mn2 N12 C16 C15 -27.1(6) . . . . ?
Mn1 N2 C3 C4 -45.9(6) . . . . ?
Mn1 N2 C2 C1 48.3(6) . . . . ?
Mn1 N5 C6 C5 -50.9(6) . . . . ?
Mn1 N5 C7 C8 50.1(7) . . . . ?
Mn1 N3 C4 C3 -36.2(6) . . . . ?
Mn1 N4 C5 C6 -29.3(6) . . . . ?
Mn1 N1 C1 C2 36.3(7) . . . . ?
Mn1 N6 C8 C7 37.0(7) . . . . ?
N10 C13 C14 N11 54.8(7) . . . . ?
N7 C12 C11 N8 57.1(6) . . . . ?
N2 C3 C4 N3 55.3(7) . . . . ?
N2 C2 C1 N1 -57.5(7) . . . . ?
N11 C15 C16 N12 56.7(7) . . . . ?
N9 C9 C10 N8 -60.0(6) . . . . ?
N5 C7 C8 N6 -59.3(8) . . . . ?
O2 C18 C17 O1 -61.5(8) . . . . ?
C11 N8 C10 C9 173.3(5) . . . . ?
C10 N8 C11 C12 -165.8(4) . . . . ?
N4 C5 C6 N5 54.2(7) . . . . ?
C14 N11 C15 C16 -177.9(5) . . . . ?
C3 N2 C2 C1 173.2(5) . . . . ?
C15 N11 C14 C13 86.6(6) . . . . ?
C6 N5 C7 C8 169.1(6) . . . . ?
C2 N2 C3 C4 -170.2(5) . . . . ?
C7 N5 C6 C5 -169.8(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.350 0.010 0.646 9.5 0.8 ?
2 0.350 0.490 0.146 9.5 0.8 ?
3 0.650 -0.010 0.354 9.5 0.6 ?
4 0.650 0.510 0.854 9.5 0.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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 4.632
_oxdiff_exptl_absorpt_empirical_full_min 0.342
