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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2123562'
loop_
_audit_author_name
_audit_author_address
'Hui-Li Zheng'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-11-22 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
_audit_creation_date             2020-04-20
_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        MoS-MBTZ
_chemical_formula_moiety         'C21 H12 Mo3 N3 S13, Br'
_chemical_formula_sum            'C21 H12 Br Mo3 N3 S13'
_chemical_formula_weight         1090.85
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.0168(5)
_cell_length_b                   15.7598(5)
_cell_length_c                   16.2940(5)
_cell_angle_alpha                75.247(3)
_cell_angle_beta                 73.868(3)
_cell_angle_gamma                74.536(3)
_cell_volume                     3501.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9802
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.0280
_cell_measurement_theta_min      2.0970
_shelx_estimated_absorpt_T_max   0.841
_shelx_estimated_absorpt_T_min   0.662
_exptl_absorpt_coefficient_mu    2.996
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2112
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.1088
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23105
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.082
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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   15.00    --  -28.00  45.00 180.00  360
  2  ω   -118.00  22.00   0.50   15.00    --  -28.00  45.00  90.00  280
  3  ω   -118.00 -38.00   0.50   15.00    --  -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      0.0303432000
_diffrn_orient_matrix_UB_12      -0.0026181000
_diffrn_orient_matrix_UB_13      0.0274444000
_diffrn_orient_matrix_UB_21      0.0398271000
_diffrn_orient_matrix_UB_22      -0.0049571000
_diffrn_orient_matrix_UB_23      -0.0354196000
_diffrn_orient_matrix_UB_31      -0.0048247000
_diffrn_orient_matrix_UB_32      0.0472806000
_diffrn_orient_matrix_UB_33      -0.0112680000
_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                7646
_reflns_number_total             12023
_reflns_odcompleteness_completeness 82.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.40
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         12023
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      0.943
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0734P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1591
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C23, C24, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27),
  C31(H31), C32(H32), C33(H33), C34(H34), C38(H38), C39(H39), C40(H40), C41(H41)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.40116(6) 0.37629(5) 0.40200(5) 0.0323(2) Uani 1 1 d . . . . .
Mo2 Mo 0.27997(6) 0.52587(5) 0.44737(5) 0.0337(2) Uani 1 1 d . . . . .
Mo3 Mo 0.21289(6) 0.38239(5) 0.44860(5) 0.0341(2) Uani 1 1 d . . . . .
S1 S 0.30630(18) 0.38597(15) 0.54318(15) 0.0358(6) Uani 1 1 d . . . . .
S2 S 0.45447(19) 0.50751(16) 0.41352(16) 0.0414(6) Uani 1 1 d . . . . .
S3 S 0.39353(18) 0.52321(16) 0.31069(15) 0.0390(6) Uani 1 1 d . . . . .
S4 S 0.11049(19) 0.51906(17) 0.50069(17) 0.0440(6) Uani 1 1 d . . . . .
S5 S 0.16432(19) 0.53106(16) 0.36895(16) 0.0416(6) Uani 1 1 d . . . . .
S6 S 0.33161(19) 0.24715(16) 0.41225(16) 0.0417(6) Uani 1 1 d . . . . .
S7 S 0.31220(18) 0.35354(16) 0.31114(15) 0.0400(6) Uani 1 1 d . . . . .
S8 S 0.52599(19) 0.27154(17) 0.47517(16) 0.0445(6) Uani 1 1 d . . . . .
S9 S 0.69847(19) 0.23374(18) 0.32015(17) 0.0468(7) Uani 1 1 d . . . . .
S10 S 0.2702(2) 0.59803(16) 0.57111(16) 0.0455(7) Uani 1 1 d . . . . .
S11 S 0.2417(2) 0.80244(17) 0.48556(19) 0.0518(7) Uani 1 1 d . . . . .
S12 S 0.1247(2) 0.28139(19) 0.57231(18) 0.0529(7) Uani 1 1 d . . . . .
S13 S -0.0081(2) 0.22894(19) 0.4852(2) 0.0596(8) Uani 1 1 d . . . . .
N1 N 0.5333(6) 0.3302(5) 0.3137(5) 0.0370(19) Uani 1 1 d . . . . .
N2 N 0.2516(6) 0.6723(5) 0.4145(5) 0.0387(19) Uani 1 1 d . . . . .
N3 N 0.1033(6) 0.3392(5) 0.4157(5) 0.041(2) Uani 1 1 d . . . . .
C1 C 0.5835(7) 0.2794(6) 0.3681(6) 0.038(2) Uani 1 1 d . . . . .
C2 C 0.5850(8) 0.3376(7) 0.2253(6) 0.045(3) Uani 1 1 d . . . . .
C3 C 0.5492(8) 0.3849(7) 0.1522(6) 0.046(3) Uani 1 1 d . . . . .
H3 H 0.4863 0.4154 0.1575 0.056 Uiso 1 1 calc R . . . .
C4 C 0.6110(9) 0.3846(7) 0.0718(6) 0.053(3) Uani 1 1 d . . . . .
H4 H 0.5902 0.4174 0.0219 0.063 Uiso 1 1 calc R . . . .
C5 C 0.7035(10) 0.3359(9) 0.0644(7) 0.067(4) Uani 1 1 d . . . . .
H5 H 0.7429 0.3353 0.0091 0.081 Uiso 1 1 calc R . . . .
C6 C 0.7391(8) 0.2885(7) 0.1357(7) 0.056(3) Uani 1 1 d . . . . .
H6 H 0.8017 0.2570 0.1300 0.067 Uiso 1 1 calc R . . . .
C7 C 0.6779(8) 0.2898(6) 0.2162(6) 0.045(3) Uani 1 1 d . . . . .
C8 C 0.2551(7) 0.6891(6) 0.4880(7) 0.043(2) Uani 1 1 d . . . . .
C9 C 0.2319(7) 0.8260(7) 0.3762(7) 0.047(3) Uani 1 1 d . . . . .
C10 C 0.2202(8) 0.9090(7) 0.3198(8) 0.056(3) Uani 1 1 d . . . . .
H10 H 0.2145 0.9623 0.3373 0.067 Uiso 1 1 calc R . . . .
C11 C 0.2178(9) 0.9067(8) 0.2367(8) 0.064(3) Uani 1 1 d . . . . .
H11 H 0.2109 0.9608 0.1971 0.077 Uiso 1 1 calc R . . . .
C12 C 0.2247(8) 0.8307(8) 0.2088(8) 0.063(3) Uani 1 1 d . . . . .
H12 H 0.2217 0.8338 0.1519 0.076 Uiso 1 1 calc R . . . .
C13 C 0.2361(7) 0.7499(7) 0.2643(7) 0.049(3) Uani 1 1 d . . . . .
H13 H 0.2401 0.6977 0.2455 0.059 Uiso 1 1 calc R . . . .
C14 C 0.2415(7) 0.7455(6) 0.3489(7) 0.042(2) Uani 1 1 d . . . . .
C15 C 0.0738(7) 0.2860(6) 0.4883(7) 0.046(3) Uani 1 1 d . . . . .
C16 C -0.0028(8) 0.2821(7) 0.3783(7) 0.053(3) Uani 1 1 d . . . . .
C17 C -0.0531(9) 0.2744(8) 0.3207(9) 0.067(3) Uani 1 1 d . . . . .
H17 H -0.0959 0.2366 0.3387 0.080 Uiso 1 1 calc R . . . .
C18 C -0.0376(9) 0.3246(9) 0.2356(9) 0.075(4) Uani 1 1 d . . . . .
H18 H -0.0682 0.3177 0.1961 0.091 Uiso 1 1 calc R . . . .
C19 C 0.0224(9) 0.3843(9) 0.2093(8) 0.077(4) Uani 1 1 d . . . . .
H19 H 0.0291 0.4195 0.1536 0.093 Uiso 1 1 calc R . . . .
C20 C 0.0739(8) 0.3920(8) 0.2676(7) 0.062(3) Uani 1 1 d . . . . .
H20 H 0.1160 0.4305 0.2501 0.075 Uiso 1 1 calc R . . . .
C21 C 0.0594(7) 0.3398(7) 0.3521(7) 0.047(3) Uani 1 1 d . . . . .
Mo4 Mo 0.37882(7) 0.03494(6) 0.69600(6) 0.0457(3) Uani 1 1 d . . . . .
Mo5 Mo 0.42886(7) 0.14460(5) 0.77021(5) 0.0407(2) Uani 1 1 d . . . . .
Mo6 Mo 0.51354(7) -0.03138(5) 0.78958(6) 0.0414(2) Uani 1 1 d . . . . .
S14 S 0.5289(2) 0.07329(17) 0.65635(16) 0.0471(7) Uani 1 1 d . . . . .
S15 S 0.4698(2) -0.12172(17) 0.70848(19) 0.0550(8) Uani 1 1 d . . . . .
S16 S 0.3718(2) -0.08848(17) 0.81796(19) 0.0510(7) Uani 1 1 d . . . . .
S17 S 0.3111(2) 0.19758(17) 0.67807(18) 0.0546(8) Uani 1 1 d . . . . .
S18 S 0.2702(2) 0.12085(17) 0.79858(18) 0.0508(7) Uani 1 1 d . . . . .
S19 S 0.5609(2) 0.07738(18) 0.84548(18) 0.0498(7) Uani 1 1 d . . . . .
S20 S 0.4328(2) 0.04491(17) 0.90933(16) 0.0479(7) Uani 1 1 d . . . . .
S21 S 0.3919(3) 0.0494(2) 0.53608(19) 0.0672(9) Uani 1 1 d . . . . .
S22 S 0.1982(3) 0.0241(2) 0.5262(3) 0.0884(12) Uani 1 1 d . . . . .
S23 S 0.5024(2) 0.27577(17) 0.69258(18) 0.0554(8) Uani 1 1 d . . . . .
S24 S 0.3553(3) 0.43586(19) 0.7616(2) 0.0675(9) Uani 1 1 d . . . . .
S25 S 0.6843(2) -0.10200(18) 0.73673(18) 0.0524(7) Uani 1 1 d . . . . .
S26 S 0.7093(2) -0.28533(19) 0.86525(19) 0.0564(8) Uani 1 1 d . . . . .
N4 N 0.2577(7) 0.0085(6) 0.6632(7) 0.067(3) Uani 1 1 d . . . . .
N5 N 0.3642(6) 0.2659(6) 0.8244(5) 0.047(2) Uani 1 1 d . . . . .
N6 N 0.5659(6) -0.1529(5) 0.8780(5) 0.046(2) Uani 1 1 d . . . . .
C22 C 0.2856(10) 0.0267(7) 0.5765(8) 0.062(3) Uani 1 1 d . . . . .
C23 C 0.1270(10) -0.0068(7) 0.6224(10) 0.078(3) Uani 1 1 d . U . . .
C24 C 0.0372(12) -0.0335(10) 0.6487(14) 0.112(4) Uani 1 1 d . U . . .
H24 H 0.0073 -0.0334 0.6058 0.134 Uiso 1 1 calc R . . . .
C25 C -0.0056(13) -0.0586(12) 0.7330(16) 0.124(5) Uani 1 1 d . U . . .
H25 H -0.0638 -0.0751 0.7463 0.149 Uiso 1 1 calc R . . . .
C26 C 0.0347(11) -0.0602(10) 0.7993(13) 0.116(5) Uani 1 1 d . U . . .
H26 H 0.0025 -0.0758 0.8567 0.140 Uiso 1 1 calc R . . . .
C27 C 0.1247(10) -0.0385(8) 0.7817(10) 0.086(3) Uani 1 1 d . U . . .
H27 H 0.1535 -0.0420 0.8265 0.103 Uiso 1 1 calc R . . . .
C28 C 0.1685(10) -0.0119(8) 0.6951(10) 0.072(3) Uani 1 1 d . U . . .
C29 C 0.4094(8) 0.3233(7) 0.7639(7) 0.049(3) Uani 1 1 d . . . . .
C30 C 0.2678(9) 0.4061(8) 0.8488(8) 0.065(3) Uani 1 1 d . . . . .
C31 C 0.1882(12) 0.4560(10) 0.8994(11) 0.095(5) Uani 1 1 d . . . . .
H31 H 0.1783 0.5183 0.8846 0.114 Uiso 1 1 calc R . . . .
C32 C 0.1262(12) 0.4203(13) 0.9669(11) 0.103(6) Uani 1 1 d . . . . .
H32 H 0.0751 0.4565 0.9977 0.124 Uiso 1 1 calc R . . . .
C33 C 0.1406(10) 0.3285(12) 0.9893(9) 0.088(5) Uani 1 1 d . . . . .
H33 H 0.0964 0.3029 1.0344 0.106 Uiso 1 1 calc R . . . .
C34 C 0.2203(8) 0.2707(9) 0.9463(7) 0.065(3) Uani 1 1 d . . . . .
H34 H 0.2299 0.2087 0.9653 0.077 Uiso 1 1 calc R . . . .
C35 C 0.2838(8) 0.3091(8) 0.8749(7) 0.050(3) Uani 1 1 d . . . . .
C36 C 0.6510(8) -0.1780(7) 0.8313(7) 0.048(3) Uani 1 1 d . . . . .
C37 C 0.6107(8) -0.2988(7) 0.9503(6) 0.045(3) Uani 1 1 d . . . . .
C38 C 0.5983(9) -0.3734(7) 1.0125(7) 0.054(3) Uani 1 1 d . . . . .
H38 H 0.6452 -0.4256 1.0144 0.065 Uiso 1 1 calc R . . . .
C39 C 0.5138(10) -0.3680(8) 1.0718(8) 0.065(4) Uani 1 1 d . . . . .
H39 H 0.5027 -0.4187 1.1140 0.078 Uiso 1 1 calc R . . . .
C40 C 0.4454(10) -0.2924(8) 1.0721(7) 0.060(3) Uani 1 1 d . . . . .
H40 H 0.3901 -0.2916 1.1157 0.072 Uiso 1 1 calc R . . . .
C41 C 0.4558(8) -0.2171(7) 1.0101(7) 0.053(3) Uani 1 1 d . . . . .
H41 H 0.4081 -0.1654 1.0100 0.063 Uiso 1 1 calc R . . . .
C42 C 0.5405(7) -0.2202(6) 0.9466(6) 0.038(2) Uani 1 1 d . . . . .
Br1 Br 0.27922(9) 0.52698(8) 0.18096(7) 0.0553(3) Uani 1 1 d . . . . .
Br2 Br 0.23885(10) -0.00688(9) 0.97141(9) 0.0787(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo2 2.6958(11) . ?
Mo1 Mo3 2.6978(11) . ?
Mo1 S1 2.363(2) . ?
Mo1 S2 2.473(2) . ?
Mo1 S3 2.406(2) . ?
Mo1 S6 2.475(2) . ?
Mo1 S7 2.394(3) . ?
Mo1 S8 2.500(3) . ?
Mo1 N1 2.171(7) . ?
Mo2 Mo3 2.7034(10) . ?
Mo2 S1 2.362(2) . ?
Mo2 S2 2.475(3) . ?
Mo2 S3 2.402(2) . ?
Mo2 S4 2.472(3) . ?
Mo2 S5 2.400(3) . ?
Mo2 S10 2.509(3) . ?
Mo2 N2 2.184(7) . ?
Mo3 S1 2.373(3) . ?
Mo3 S4 2.483(3) . ?
Mo3 S5 2.402(3) . ?
Mo3 S6 2.470(3) . ?
Mo3 S7 2.398(2) . ?
Mo3 S12 2.521(3) . ?
Mo3 N3 2.176(8) . ?
S2 S3 2.056(4) . ?
S4 S5 2.051(4) . ?
S6 S7 2.052(4) . ?
S8 C1 1.707(10) . ?
S9 C1 1.728(10) . ?
S9 C7 1.769(10) . ?
S10 C8 1.718(10) . ?
S11 C8 1.735(10) . ?
S11 C9 1.765(11) . ?
S12 C15 1.723(11) . ?
S13 C15 1.722(10) . ?
S13 C16 1.720(12) . ?
N1 C1 1.297(12) . ?
N1 C2 1.426(11) . ?
N2 C8 1.307(12) . ?
N2 C14 1.365(11) . ?
N3 C15 1.304(12) . ?
N3 C21 1.371(13) . ?
C2 C3 1.398(14) . ?
C2 C7 1.384(14) . ?
C3 C4 1.379(13) . ?
C4 C5 1.385(16) . ?
C5 C6 1.374(16) . ?
C6 C7 1.378(13) . ?
C9 C10 1.393(13) . ?
C9 C14 1.406(13) . ?
C10 C11 1.374(15) . ?
C11 C12 1.355(15) . ?
C12 C13 1.361(14) . ?
C13 C14 1.388(14) . ?
C16 C17 1.402(16) . ?
C16 C21 1.383(13) . ?
C17 C18 1.401(17) . ?
C18 C19 1.383(16) . ?
C19 C20 1.425(16) . ?
C20 C21 1.405(15) . ?
Mo4 Mo5 2.6974(12) . ?
Mo4 Mo6 2.6991(14) . ?
Mo4 S14 2.362(3) . ?
Mo4 S15 2.470(3) . ?
Mo4 S16 2.402(3) . ?
Mo4 S17 2.466(3) . ?
Mo4 S18 2.397(3) . ?
Mo4 S21 2.513(3) . ?
Mo4 N4 2.197(9) . ?
Mo5 Mo6 2.7029(12) . ?
Mo5 S14 2.361(3) . ?
Mo5 S17 2.475(3) . ?
Mo5 S18 2.409(3) . ?
Mo5 S19 2.475(3) . ?
Mo5 S20 2.413(3) . ?
Mo5 S23 2.490(3) . ?
Mo5 N5 2.183(8) . ?
Mo6 S14 2.364(3) . ?
Mo6 S15 2.479(3) . ?
Mo6 S16 2.412(3) . ?
Mo6 S19 2.465(3) . ?
Mo6 S20 2.414(3) . ?
Mo6 S25 2.509(3) . ?
Mo6 N6 2.187(8) . ?
S15 S16 2.056(4) . ?
S17 S18 2.052(4) . ?
S19 S20 2.046(4) . ?
S21 C22 1.645(13) . ?
S22 C22 1.744(12) . ?
S22 C23 1.671(16) . ?
S23 C29 1.687(11) . ?
S24 C29 1.739(10) . ?
S24 C30 1.708(13) . ?
S25 C36 1.734(11) . ?
S26 C36 1.714(11) . ?
S26 C37 1.743(10) . ?
N4 C22 1.334(14) . ?
N4 C28 1.388(15) . ?
N5 C29 1.324(12) . ?
N5 C35 1.377(13) . ?
N6 C36 1.309(12) . ?
N6 C42 1.378(12) . ?
C23 C24 1.437(19) . ?
C23 C28 1.461(17) . ?
C24 C25 1.35(2) . ?
C25 C26 1.37(2) . ?
C26 C27 1.417(19) . ?
C27 C28 1.389(18) . ?
C30 C31 1.418(17) . ?
C30 C35 1.450(15) . ?
C31 C32 1.336(18) . ?
C32 C33 1.372(19) . ?
C33 C34 1.425(17) . ?
C34 C35 1.401(15) . ?
C37 C38 1.359(13) . ?
C37 C42 1.396(14) . ?
C38 C39 1.361(15) . ?
C39 C40 1.350(16) . ?
C40 C41 1.362(14) . ?
C41 C42 1.397(13) . ?

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
Mo2 Mo1 Mo3 60.16(3) . . ?
S1 Mo1 Mo2 55.19(6) . . ?
S1 Mo1 Mo3 55.46(6) . . ?
S1 Mo1 S2 84.99(8) . . ?
S1 Mo1 S3 110.33(8) . . ?
S1 Mo1 S6 86.35(8) . . ?
S1 Mo1 S7 110.82(9) . . ?
S1 Mo1 S8 86.81(9) . . ?
S2 Mo1 Mo2 57.03(7) . . ?
S2 Mo1 Mo3 117.05(7) . . ?
S2 Mo1 S6 171.33(9) . . ?
S2 Mo1 S8 90.89(9) . . ?
S3 Mo1 Mo2 55.82(6) . . ?
S3 Mo1 Mo3 96.86(7) . . ?
S3 Mo1 S2 49.81(8) . . ?
S3 Mo1 S6 133.90(9) . . ?
S3 Mo1 S8 132.82(9) . . ?
S6 Mo1 Mo2 116.96(7) . . ?
S6 Mo1 Mo3 56.86(7) . . ?
S6 Mo1 S8 89.11(9) . . ?
S7 Mo1 Mo2 95.84(7) . . ?
S7 Mo1 Mo3 55.80(6) . . ?
S7 Mo1 S2 133.80(9) . . ?
S7 Mo1 S3 84.28(9) . . ?
S7 Mo1 S6 49.82(9) . . ?
S7 Mo1 S8 131.55(9) . . ?
S8 Mo1 Mo2 129.15(7) . . ?
S8 Mo1 Mo3 127.36(7) . . ?
N1 Mo1 Mo2 142.65(19) . . ?
N1 Mo1 Mo3 145.1(2) . . ?
N1 Mo1 S1 152.1(2) . . ?
N1 Mo1 S2 92.7(2) . . ?
N1 Mo1 S3 88.6(2) . . ?
N1 Mo1 S6 95.2(2) . . ?
N1 Mo1 S7 90.8(2) . . ?
N1 Mo1 S8 65.4(2) . . ?
Mo1 Mo2 Mo3 59.96(3) . . ?
S1 Mo2 Mo1 55.24(6) . . ?
S1 Mo2 Mo3 55.39(6) . . ?
S1 Mo2 S2 84.97(9) . . ?
S1 Mo2 S3 110.52(9) . . ?
S1 Mo2 S4 84.77(9) . . ?
S1 Mo2 S5 110.40(9) . . ?
S1 Mo2 S10 87.42(8) . . ?
S2 Mo2 Mo1 56.95(6) . . ?
S2 Mo2 Mo3 116.76(6) . . ?
S2 Mo2 S10 88.49(9) . . ?
S3 Mo2 Mo1 55.96(6) . . ?
S3 Mo2 Mo3 96.81(6) . . ?
S3 Mo2 S2 49.83(9) . . ?
S3 Mo2 S4 135.74(9) . . ?
S3 Mo2 S10 130.20(9) . . ?
S4 Mo2 Mo1 116.87(7) . . ?
S4 Mo2 Mo3 57.12(6) . . ?
S4 Mo2 S2 169.71(9) . . ?
S4 Mo2 S10 90.27(9) . . ?
S5 Mo2 Mo1 97.24(7) . . ?
S5 Mo2 Mo3 55.79(6) . . ?
S5 Mo2 S2 135.81(9) . . ?
S5 Mo2 S3 86.29(9) . . ?
S5 Mo2 S4 49.77(9) . . ?
S5 Mo2 S10 131.73(10) . . ?
S10 Mo2 Mo1 128.05(7) . . ?
S10 Mo2 Mo3 129.57(7) . . ?
N2 Mo2 Mo1 143.4(2) . . ?
N2 Mo2 Mo3 142.7(2) . . ?
N2 Mo2 S1 153.7(2) . . ?
N2 Mo2 S2 94.8(2) . . ?
N2 Mo2 S3 88.6(2) . . ?
N2 Mo2 S4 94.1(2) . . ?
N2 Mo2 S5 88.0(2) . . ?
N2 Mo2 S10 66.3(2) . . ?
Mo1 Mo3 Mo2 59.88(3) . . ?
S1 Mo3 Mo1 55.11(6) . . ?
S1 Mo3 Mo2 54.99(6) . . ?
S1 Mo3 S4 84.30(9) . . ?
S1 Mo3 S5 109.92(8) . . ?
S1 Mo3 S6 86.23(9) . . ?
S1 Mo3 S7 110.34(9) . . ?
S1 Mo3 S12 88.40(9) . . ?
S4 Mo3 Mo1 116.44(7) . . ?
S4 Mo3 Mo2 56.76(6) . . ?
S4 Mo3 S12 91.84(9) . . ?
S5 Mo3 Mo1 97.12(7) . . ?
S5 Mo3 Mo2 55.70(6) . . ?
S5 Mo3 S4 49.62(8) . . ?
S5 Mo3 S6 134.63(9) . . ?
S5 Mo3 S12 132.60(10) . . ?
S6 Mo3 Mo1 57.01(6) . . ?
S6 Mo3 Mo2 116.84(7) . . ?
S6 Mo3 S4 170.53(9) . . ?
S6 Mo3 S12 88.19(9) . . ?
S7 Mo3 Mo1 55.67(6) . . ?
S7 Mo3 Mo2 95.55(6) . . ?
S7 Mo3 S4 134.19(9) . . ?
S7 Mo3 S5 84.98(9) . . ?
S7 Mo3 S6 49.83(9) . . ?
S7 Mo3 S12 130.23(9) . . ?
S12 Mo3 Mo1 127.76(8) . . ?
S12 Mo3 Mo2 130.86(7) . . ?
N3 Mo3 Mo1 141.3(2) . . ?
N3 Mo3 Mo2 144.8(2) . . ?
N3 Mo3 S1 154.0(2) . . ?
N3 Mo3 S4 97.0(2) . . ?
N3 Mo3 S5 89.9(2) . . ?
N3 Mo3 S6 91.7(2) . . ?
N3 Mo3 S7 87.4(2) . . ?
N3 Mo3 S12 65.6(2) . . ?
Mo1 S1 Mo3 69.43(7) . . ?
Mo2 S1 Mo1 69.57(7) . . ?
Mo2 S1 Mo3 69.62(7) . . ?
Mo1 S2 Mo2 66.02(6) . . ?
S3 S2 Mo1 63.38(9) . . ?
S3 S2 Mo2 63.22(10) . . ?
Mo2 S3 Mo1 68.22(7) . . ?
S2 S3 Mo1 66.80(10) . . ?
S2 S3 Mo2 66.95(10) . . ?
Mo2 S4 Mo3 66.13(7) . . ?
S5 S4 Mo2 63.28(10) . . ?
S5 S4 Mo3 63.16(10) . . ?
Mo2 S5 Mo3 68.52(7) . . ?
S4 S5 Mo2 66.96(11) . . ?
S4 S5 Mo3 67.22(10) . . ?
Mo3 S6 Mo1 66.13(6) . . ?
S7 S6 Mo1 63.04(9) . . ?
S7 S6 Mo3 63.25(10) . . ?
Mo1 S7 Mo3 68.53(7) . . ?
S6 S7 Mo1 67.14(10) . . ?
S6 S7 Mo3 66.92(10) . . ?
C1 S8 Mo1 78.7(4) . . ?
C1 S9 C7 90.2(5) . . ?
C8 S10 Mo2 77.7(4) . . ?
C8 S11 C9 89.2(5) . . ?
C15 S12 Mo3 78.1(3) . . ?
C15 S13 C16 88.6(5) . . ?
C1 N1 Mo1 101.3(6) . . ?
C1 N1 C2 112.8(9) . . ?
C2 N1 Mo1 145.8(7) . . ?
C8 N2 Mo2 99.4(6) . . ?
C8 N2 C14 115.3(8) . . ?
C14 N2 Mo2 144.9(7) . . ?
C15 N3 Mo3 101.1(7) . . ?
C15 N3 C21 111.7(8) . . ?
C21 N3 Mo3 147.0(6) . . ?
S8 C1 S9 130.8(7) . . ?
N1 C1 S8 114.6(8) . . ?
N1 C1 S9 114.5(7) . . ?
C3 C2 N1 126.0(10) . . ?
C7 C2 N1 113.2(10) . . ?
C7 C2 C3 120.7(9) . . ?
C4 C3 C2 117.3(11) . . ?
C5 C4 C3 120.8(11) . . ?
C6 C5 C4 122.3(10) . . ?
C5 C6 C7 116.9(11) . . ?
C2 C7 S9 109.2(7) . . ?
C6 C7 S9 128.9(9) . . ?
C6 C7 C2 121.9(10) . . ?
S10 C8 S11 130.2(6) . . ?
N2 C8 S10 116.4(7) . . ?
N2 C8 S11 113.4(7) . . ?
C10 C9 S11 128.3(9) . . ?
C14 C9 S11 109.9(7) . . ?
C14 C9 C10 121.8(10) . . ?
C11 C10 C9 115.5(10) . . ?
C12 C11 C10 124.2(11) . . ?
C11 C12 C13 119.9(12) . . ?
C12 C13 C14 119.8(10) . . ?
N2 C14 C9 112.2(9) . . ?
N2 C14 C13 129.1(9) . . ?
C13 C14 C9 118.7(9) . . ?
S13 C15 S12 129.7(6) . . ?
N3 C15 S12 115.0(7) . . ?
N3 C15 S13 115.4(8) . . ?
C17 C16 S13 128.5(9) . . ?
C21 C16 S13 111.0(9) . . ?
C21 C16 C17 120.6(11) . . ?
C16 C17 C18 118.7(11) . . ?
C19 C18 C17 121.2(12) . . ?
C18 C19 C20 120.1(12) . . ?
C21 C20 C19 118.1(11) . . ?
N3 C21 C16 113.4(9) . . ?
N3 C21 C20 125.4(9) . . ?
C16 C21 C20 121.2(11) . . ?
Mo5 Mo4 Mo6 60.11(3) . . ?
S14 Mo4 Mo5 55.15(7) . . ?
S14 Mo4 Mo6 55.20(7) . . ?
S14 Mo4 S15 84.98(10) . . ?
S14 Mo4 S16 110.58(10) . . ?
S14 Mo4 S17 86.48(10) . . ?
S14 Mo4 S18 110.81(9) . . ?
S14 Mo4 S21 86.84(11) . . ?
S15 Mo4 Mo5 117.05(8) . . ?
S15 Mo4 Mo6 57.11(7) . . ?
S15 Mo4 S21 91.84(11) . . ?
S16 Mo4 Mo5 97.28(7) . . ?
S16 Mo4 Mo6 56.07(7) . . ?
S16 Mo4 S15 49.91(10) . . ?
S16 Mo4 S17 134.00(10) . . ?
S16 Mo4 S21 133.57(10) . . ?
S17 Mo4 Mo5 57.07(7) . . ?
S17 Mo4 Mo6 117.14(8) . . ?
S17 Mo4 S15 171.46(11) . . ?
S17 Mo4 S21 87.95(10) . . ?
S18 Mo4 Mo5 56.07(7) . . ?
S18 Mo4 Mo6 95.78(8) . . ?
S18 Mo4 S15 133.85(10) . . ?
S18 Mo4 S16 84.26(10) . . ?
S18 Mo4 S17 49.89(9) . . ?
S18 Mo4 S21 130.63(11) . . ?
S21 Mo4 Mo5 126.44(8) . . ?
S21 Mo4 Mo6 129.84(10) . . ?
N4 Mo4 Mo5 143.1(3) . . ?
N4 Mo4 Mo6 145.2(3) . . ?
N4 Mo4 S14 151.7(3) . . ?
N4 Mo4 S15 95.4(3) . . ?
N4 Mo4 S16 90.4(3) . . ?
N4 Mo4 S17 92.2(3) . . ?
N4 Mo4 S18 89.2(3) . . ?
N4 Mo4 S21 64.9(3) . . ?
Mo4 Mo5 Mo6 59.98(3) . . ?
S14 Mo5 Mo4 55.19(7) . . ?
S14 Mo5 Mo6 55.16(7) . . ?
S14 Mo5 S17 86.31(10) . . ?
S14 Mo5 S18 110.43(10) . . ?
S14 Mo5 S19 84.95(10) . . ?
S14 Mo5 S20 110.44(10) . . ?
S14 Mo5 S23 85.44(9) . . ?
S17 Mo5 Mo4 56.76(7) . . ?
S17 Mo5 Mo6 116.70(7) . . ?
S17 Mo5 S19 171.17(10) . . ?
S17 Mo5 S23 89.57(10) . . ?
S18 Mo5 Mo4 55.65(7) . . ?
S18 Mo5 Mo6 95.40(7) . . ?
S18 Mo5 S17 49.67(9) . . ?
S18 Mo5 S19 133.21(9) . . ?
S18 Mo5 S20 84.13(10) . . ?
S18 Mo5 S23 132.70(11) . . ?
S19 Mo5 Mo4 116.50(7) . . ?
S19 Mo5 Mo6 56.66(7) . . ?
S19 Mo5 S23 90.98(10) . . ?
S20 Mo5 Mo4 96.96(7) . . ?
S20 Mo5 Mo6 55.96(7) . . ?
S20 Mo5 S17 133.64(10) . . ?
S20 Mo5 S19 49.47(9) . . ?
S20 Mo5 S23 133.11(11) . . ?
S23 Mo5 Mo4 126.36(8) . . ?
S23 Mo5 Mo6 127.90(8) . . ?
N5 Mo5 Mo4 138.5(2) . . ?
N5 Mo5 Mo6 150.4(2) . . ?
N5 Mo5 S14 150.2(2) . . ?
N5 Mo5 S17 86.8(2) . . ?
N5 Mo5 S18 86.5(2) . . ?
N5 Mo5 S19 101.4(2) . . ?
N5 Mo5 S20 95.1(2) . . ?
N5 Mo5 S23 65.5(2) . . ?
Mo4 Mo6 Mo5 59.91(3) . . ?
S14 Mo6 Mo4 55.14(8) . . ?
S14 Mo6 Mo5 55.05(7) . . ?
S14 Mo6 S15 84.75(9) . . ?
S14 Mo6 S16 110.16(10) . . ?
S14 Mo6 S19 85.11(9) . . ?
S14 Mo6 S20 110.31(9) . . ?
S14 Mo6 S25 86.76(10) . . ?
S15 Mo6 Mo4 56.79(7) . . ?
S15 Mo6 Mo5 116.53(8) . . ?
S15 Mo6 S25 88.51(10) . . ?
S16 Mo6 Mo4 55.71(7) . . ?
S16 Mo6 Mo5 96.89(8) . . ?
S16 Mo6 S15 49.70(10) . . ?
S16 Mo6 S19 135.38(10) . . ?
S16 Mo6 S20 86.11(10) . . ?
S16 Mo6 S25 130.54(10) . . ?
S19 Mo6 Mo4 116.78(8) . . ?
S19 Mo6 Mo5 57.01(7) . . ?
S19 Mo6 S15 169.86(10) . . ?
S19 Mo6 S25 90.59(10) . . ?
S20 Mo6 Mo4 96.90(8) . . ?
S20 Mo6 Mo5 55.93(7) . . ?
S20 Mo6 S15 135.48(11) . . ?
S20 Mo6 S19 49.58(9) . . ?
S20 Mo6 S25 132.39(11) . . ?
S25 Mo6 Mo4 127.49(8) . . ?
S25 Mo6 Mo5 128.72(7) . . ?
N6 Mo6 Mo4 140.5(2) . . ?
N6 Mo6 Mo5 146.7(2) . . ?
N6 Mo6 S14 152.7(2) . . ?
N6 Mo6 S15 90.9(2) . . ?
N6 Mo6 S16 86.7(2) . . ?
N6 Mo6 S19 98.0(2) . . ?
N6 Mo6 S20 91.6(2) . . ?
N6 Mo6 S25 66.2(2) . . ?
Mo4 S14 Mo6 69.66(7) . . ?
Mo5 S14 Mo4 69.66(8) . . ?
Mo5 S14 Mo6 69.79(7) . . ?
Mo4 S15 Mo6 66.10(7) . . ?
S16 S15 Mo4 63.31(11) . . ?
S16 S15 Mo6 63.45(11) . . ?
Mo4 S16 Mo6 68.21(7) . . ?
S15 S16 Mo4 66.78(11) . . ?
S15 S16 Mo6 66.85(11) . . ?
Mo4 S17 Mo5 66.17(8) . . ?
S18 S17 Mo4 63.30(10) . . ?
S18 S17 Mo5 63.50(11) . . ?
Mo4 S18 Mo5 68.28(8) . . ?
S17 S18 Mo4 66.80(11) . . ?
S17 S18 Mo5 66.83(12) . . ?
Mo6 S19 Mo5 66.33(8) . . ?
S20 S19 Mo5 63.68(11) . . ?
S20 S19 Mo6 63.90(10) . . ?
Mo5 S20 Mo6 68.11(7) . . ?
S19 S20 Mo5 66.85(11) . . ?
S19 S20 Mo6 66.52(11) . . ?
C22 S21 Mo4 79.4(4) . . ?
C23 S22 C22 91.6(7) . . ?
C29 S23 Mo5 79.1(3) . . ?
C30 S24 C29 90.0(6) . . ?
C36 S25 Mo6 78.1(4) . . ?
C36 S26 C37 88.7(5) . . ?
C22 N4 Mo4 98.8(8) . . ?
C22 N4 C28 115.2(11) . . ?
C28 N4 Mo4 145.8(9) . . ?
C29 N5 Mo5 99.3(6) . . ?
C29 N5 C35 111.8(9) . . ?
C35 N5 Mo5 144.5(7) . . ?
C36 N6 Mo6 100.1(7) . . ?
C36 N6 C42 111.8(9) . . ?
C42 N6 Mo6 145.2(7) . . ?
S21 C22 S22 131.5(8) . . ?
N4 C22 S21 116.7(9) . . ?
N4 C22 S22 111.8(10) . . ?
C24 C23 S22 134.4(13) . . ?
C24 C23 C28 113.6(15) . . ?
C28 C23 S22 111.9(10) . . ?
C25 C24 C23 123.0(18) . . ?
C24 C25 C26 121.4(18) . . ?
C25 C26 C27 121.0(19) . . ?
C28 C27 C26 117.6(16) . . ?
N4 C28 C23 109.4(12) . . ?
N4 C28 C27 127.2(14) . . ?
C27 C28 C23 123.3(14) . . ?
S23 C29 S24 129.5(7) . . ?
N5 C29 S23 114.7(7) . . ?
N5 C29 S24 115.2(8) . . ?
C31 C30 S24 133.3(12) . . ?
C31 C30 C35 116.7(12) . . ?
C35 C30 S24 110.0(9) . . ?
C32 C31 C30 124.9(15) . . ?
C31 C32 C33 117.8(16) . . ?
C32 C33 C34 122.8(14) . . ?
C35 C34 C33 118.6(13) . . ?
N5 C35 C30 113.0(10) . . ?
N5 C35 C34 127.9(11) . . ?
C34 C35 C30 119.1(11) . . ?
S26 C36 S25 128.6(7) . . ?
N6 C36 S25 115.1(8) . . ?
N6 C36 S26 115.9(8) . . ?
C38 C37 S26 127.6(9) . . ?
C38 C37 C42 122.1(10) . . ?
C42 C37 S26 110.3(7) . . ?
C39 C38 C37 116.8(11) . . ?
C40 C39 C38 122.9(10) . . ?
C39 C40 C41 121.4(11) . . ?
C40 C41 C42 117.6(11) . . ?
N6 C42 C37 113.3(9) . . ?
N6 C42 C41 127.6(9) . . ?
C41 C42 C37 119.2(9) . . ?

_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 0.000 -0.151 0.000 863.8 29.1 ?
2 0.167 0.560 0.565 0.0 0.0 ?
3 0.167 0.570 0.556 0.0 0.0 ?
4 0.167 0.580 0.546 0.0 0.0 ?
5 0.167 0.590 0.537 0.0 0.0 ?
6 0.167 0.630 0.407 0.0 0.0 ?
7 0.177 0.630 0.398 0.0 0.0 ?
8 0.177 0.640 0.380 0.0 0.0 ?
9 0.208 0.305 0.065 0.0 0.0 ?
10 0.208 0.630 0.361 0.0 0.0 ?
11 0.219 0.305 0.056 0.0 0.0 ?
12 0.250 0.285 0.037 0.0 0.0 ?
13 0.260 0.270 0.037 0.0 0.0 ?
14 0.276 0.210 0.852 0.0 0.0 ?
15 0.281 0.220 0.833 0.0 0.0 ?
16 0.292 0.230 0.796 0.0 0.0 ?
17 0.302 0.250 0.769 0.0 0.0 ?
18 0.344 0.270 0.731 0.0 0.0 ?
19 0.375 0.270 0.704 0.0 0.0 ?
20 0.483 0.447 0.519 0.0 0.0 ?
21 0.490 0.440 0.528 0.0 0.0 ?
22 0.517 0.553 0.481 0.0 0.0 ?
23 0.510 0.560 0.472 0.0 0.0 ?
24 0.625 0.730 0.296 0.0 0.0 ?
25 0.656 0.730 0.269 0.0 0.0 ?
26 0.698 0.750 0.231 0.0 0.0 ?
27 0.708 0.770 0.204 0.0 0.0 ?
28 0.719 0.780 0.167 0.0 0.0 ?
29 0.724 0.790 0.148 0.0 0.0 ?
30 0.740 0.730 0.963 0.0 0.0 ?
31 0.750 0.715 0.963 0.0 0.0 ?
32 0.781 0.695 0.944 0.0 0.0 ?
33 0.792 0.370 0.639 0.0 0.0 ?
34 0.792 0.695 0.935 0.0 0.0 ?
35 0.823 0.360 0.620 0.0 0.0 ?
36 0.823 0.370 0.602 0.0 0.0 ?
37 0.833 0.370 0.593 0.0 0.0 ?
38 0.833 0.410 0.463 0.0 0.0 ?
39 0.833 0.420 0.454 0.0 0.0 ?
40 0.833 0.430 0.444 0.0 0.0 ?
41 0.833 0.440 0.435 0.0 0.0 ?

_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 2.395
_oxdiff_exptl_absorpt_empirical_full_min 0.489

# start Validation Reply Form
_vrf_PLAT431_1                   
;
PROBLEM: Short Inter HL..A Contact Br1 ..S7 . 3.02 Ang.
RESPONSE: Due to the lock of the S ..Br and C-H ..Br weak effects.
;
# end Validation Reply Form
