# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_tba2ws4
_database_code_depnum_ccdc_archive 'CCDC 2084213'
loop_
_audit_author_name
_audit_author_address
'Danielle Smith'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_tba2ws4             
;
PROBLEM: Check Calcd Resid. Dens.  0.82A   From W1              2.92 eA-3
RESPONSE: residual density on the heavy metal centre is attributed to an absorption correction issue
;
_vrf_PLAT971_tba2ws4_2           
;
PROBLEM: Check Calcd Resid. Dens.  0.94A   From W1              2.85 eA-3
RESPONSE: residual density on the heavy metal centre is attributed to an absorption correction issue
;
_vrf_PLAT971_tba2ws4_3           
;
PROBLEM: Check Calcd Resid. Dens.  0.65A   From W1              2.79 eA-3
RESPONSE: residual density on the heavy metal centre is attributed to an absorption correction issue
;
_vrf_PLAT972_tba2ws4             
;
PROBLEM: Check Calcd Resid. Dens.  0.61A   From W1             -2.81 eA-3
RESPONSE: negative residual density on the heavy metal centre is attributed to an absorption correction issue
;
# Added during the CSD deposition process: Monday 17 May 2021 02:58 PM
# end Validation Reply Form

_audit_creation_date             2021-05-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        (C16H72N2)WS4
_chemical_formula_moiety         'S4 W, 2(C16 H36 N)'
_chemical_formula_sum            'C32 H72 N2 S4 W'
_chemical_formula_weight         797.00
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C32H72N2WS4
_chemical_oxdiff_usercomment     'Yellow Block'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   35.5582(6)
_cell_length_b                   28.7216(5)
_cell_length_c                   15.5658(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15897.2(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    13763
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      30.5820
_cell_measurement_theta_min      3.1800
_shelx_estimated_absorpt_T_max   0.367
_shelx_estimated_absorpt_T_min   0.303
_exptl_absorpt_coefficient_mu    3.138
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6656
_exptl_crystal_preparation       'Slow evporation from water'
_exptl_crystal_recrystallization_method 'Slow evaporation from water'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23617
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.001
_diffrn_reflns_theta_min         2.977
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  74.00   1.00    1.00    --  -15.80  60.00 150.00  123
  2  ω   -105.00 -24.00   1.00    1.00    --  -15.80 -57.00-150.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0037576000
_diffrn_orient_matrix_UB_12      -0.0013090000
_diffrn_orient_matrix_UB_13      -0.0446808000
_diffrn_orient_matrix_UB_21      -0.0009743000
_diffrn_orient_matrix_UB_22      -0.0246439000
_diffrn_orient_matrix_UB_23      0.0020333000
_diffrn_orient_matrix_UB_31      -0.0195697000
_diffrn_orient_matrix_UB_32      0.0009762000
_diffrn_orient_matrix_UB_33      -0.0086482000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.848
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.821
_reflns_number_gt                10148
_reflns_number_total             10952
_reflns_odcompleteness_completeness 99.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_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 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.810
_refine_diff_density_min         -2.964
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 
;
 Flack x determined using 4164 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         10952
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0978P)²+3.1336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1446
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C16) = Uanis(C20)
3.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C23(H23A,H23B), C2(H2A,H2B), C29(H29A,H29B), C26(H26A,H26B),
 C17(H17A,H17B), C3(H3A,H3B), C9(H9A,H9B), C1(H1A,H1B), C18(H18A,H18B),
 C13(H13A,H13B), C21(H21A,H21B), C10(H10A,H10B), C19(H19A,H19B), C22(H22A,H22B),
  C6(H6A,H6B), C31(H31A,H31B), C11(H11A,H11B), C5(H5A,H5B), C7(H7A,H7B),
 C14(H14A,H14B), C30(H30A,H30B), C15(H15A,H15B), C27(H27A,H27B)
3.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C20(H20A,H20B,H20C), C32(H32A,H32B,H32C), C24(H24A,H24B,
 H24C), C28(H28A,H28B,H28C), C8(H8A,H8B,H8C), C4(H4A,H4B,H4C), C16(H16A,H16B,
 H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.70642(2) 0.40360(2) 0.65155(3) 0.01593(10) Uani 1 1 d . . . . .
S1 S 0.70260(7) 0.47833(8) 0.68158(17) 0.0215(5) Uani 1 1 d . . . . .
S2 S 0.73209(6) 0.39367(8) 0.52492(16) 0.0195(4) Uani 1 1 d . . . . .
S4 S 0.74117(8) 0.36808(8) 0.74775(18) 0.0291(6) Uani 1 1 d . . . . .
S3 S 0.65054(7) 0.37226(11) 0.6487(3) 0.0392(7) Uani 1 1 d . . . . .
N1 N 0.70538(19) 0.5328(2) 0.4141(5) 0.0159(15) Uani 1 1 d . . . . .
C25 C 0.7402(2) 0.5106(3) 0.4551(6) 0.0182(17) Uani 1 1 d . . . . .
H25A H 0.737547 0.512258 0.518358 0.022 Uiso 1 1 calc R U . . .
H25B H 0.740809 0.477208 0.439079 0.022 Uiso 1 1 calc R U . . .
C23 C 0.6013(3) 0.5031(4) 0.4644(7) 0.026(2) Uani 1 1 d . . . . .
H23A H 0.602488 0.509929 0.526696 0.031 Uiso 1 1 calc R U . . .
H23B H 0.603747 0.469047 0.456835 0.031 Uiso 1 1 calc R U . . .
N2 N 0.67395(19) 0.2196(2) 0.5528(6) 0.0185(15) Uani 1 1 d . . . . .
C2 C 0.6720(3) 0.1376(3) 0.6174(8) 0.032(2) Uani 1 1 d . . . . .
H2A H 0.684762 0.149298 0.669705 0.039 Uiso 1 1 calc R U . . .
H2B H 0.691380 0.124857 0.578153 0.039 Uiso 1 1 calc R U . . .
C29 C 0.7056(2) 0.5849(3) 0.4257(7) 0.0185(18) Uani 1 1 d . . . . .
H29A H 0.683322 0.598036 0.396239 0.022 Uiso 1 1 calc R U . . .
H29B H 0.728231 0.597688 0.397092 0.022 Uiso 1 1 calc R U . . .
C26 C 0.7773(2) 0.5324(3) 0.4302(7) 0.0222(19) Uani 1 1 d . . . . .
H26A H 0.779814 0.563229 0.458145 0.027 Uiso 1 1 calc R U . . .
H26B H 0.778141 0.537113 0.367188 0.027 Uiso 1 1 calc R U . . .
C17 C 0.7054(2) 0.5239(3) 0.3173(6) 0.0178(17) Uani 1 1 d . . . . .
H17A H 0.684074 0.541235 0.291616 0.021 Uiso 1 1 calc R U . . .
H17B H 0.728818 0.536973 0.292900 0.021 Uiso 1 1 calc R U . . .
C3 C 0.6436(3) 0.0992(3) 0.6416(10) 0.034(3) Uani 1 1 d . . . . .
H3A H 0.627694 0.092410 0.590909 0.040 Uiso 1 1 calc R U . . .
H3B H 0.657576 0.070479 0.656104 0.040 Uiso 1 1 calc R U . . .
C9 C 0.6467(2) 0.2544(3) 0.5140(7) 0.0191(18) Uani 1 1 d . . . . .
H9A H 0.630707 0.266751 0.560820 0.023 Uiso 1 1 calc R U . . .
H9B H 0.629934 0.237369 0.473946 0.023 Uiso 1 1 calc R U . . .
C1 C 0.6507(2) 0.1768(3) 0.5737(7) 0.0198(18) Uani 1 1 d . . . . .
H1A H 0.639753 0.164748 0.519702 0.024 Uiso 1 1 calc R U . . .
H1B H 0.629663 0.186342 0.611368 0.024 Uiso 1 1 calc R U . . .
C12 C 0.6454(3) 0.3677(4) 0.3826(8) 0.033(3) Uani 1 1 d . . . . .
H12A H 0.660865 0.356556 0.334736 0.049 Uiso 1 1 calc R U . . .
H12B H 0.660502 0.387701 0.419981 0.049 Uiso 1 1 calc R U . . .
H12C H 0.624003 0.385450 0.359971 0.049 Uiso 1 1 calc R U . . .
C18 C 0.7024(3) 0.4735(3) 0.2900(7) 0.030(2) Uani 1 1 d . . . . .
H18A H 0.681119 0.458458 0.320322 0.036 Uiso 1 1 calc R U . . .
H18B H 0.725739 0.456741 0.305646 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6933(3) 0.2398(3) 0.6327(7) 0.025(2) Uani 1 1 d . . . . .
H13A H 0.714935 0.219553 0.647317 0.030 Uiso 1 1 calc R U . . .
H13B H 0.703470 0.270808 0.617764 0.030 Uiso 1 1 calc R U . . .
C21 C 0.6714(3) 0.5107(3) 0.4566(7) 0.0203(18) Uani 1 1 d . . . . .
H21A H 0.671995 0.517901 0.518785 0.024 Uiso 1 1 calc R U . . .
H21B H 0.673128 0.476508 0.450220 0.024 Uiso 1 1 calc R U . . .
C10 C 0.6634(3) 0.2955(3) 0.4659(7) 0.0201(18) Uani 1 1 d . . . . .
H10A H 0.678562 0.284321 0.416589 0.024 Uiso 1 1 calc R U . . .
H10B H 0.680031 0.313602 0.504438 0.024 Uiso 1 1 calc R U . . .
C19 C 0.6963(3) 0.4706(3) 0.1939(6) 0.0232(19) Uani 1 1 d . . . . .
H19A H 0.717891 0.485161 0.164292 0.028 Uiso 1 1 calc R U . . .
H19B H 0.673437 0.488549 0.178742 0.028 Uiso 1 1 calc R U . . .
C22 C 0.6336(3) 0.5270(3) 0.4199(7) 0.027(2) Uani 1 1 d . . . . .
H22A H 0.631293 0.561139 0.427193 0.033 Uiso 1 1 calc R U . . .
H22B H 0.632711 0.520071 0.357594 0.033 Uiso 1 1 calc R U . . .
C6 C 0.6934(3) 0.1828(3) 0.4104(8) 0.026(2) Uani 1 1 d . . . . .
H6A H 0.672368 0.199973 0.383228 0.031 Uiso 1 1 calc R U . . .
H6B H 0.684506 0.151000 0.424190 0.031 Uiso 1 1 calc R U . . .
C20 C 0.6918(4) 0.4206(5) 0.1617(10) 0.047(2) Uani 1 1 d . . . . .
H20A H 0.691180 0.420451 0.098732 0.071 Uiso 1 1 calc R U . . .
H20B H 0.668224 0.407492 0.183869 0.071 Uiso 1 1 calc R U . . .
H20C H 0.712979 0.401722 0.181774 0.071 Uiso 1 1 calc R U . . .
C32 C 0.7464(4) 0.6731(4) 0.4964(10) 0.042(3) Uani 1 1 d . . . . .
H32A H 0.750833 0.666685 0.435438 0.063 Uiso 1 1 calc R U . . .
H32B H 0.765741 0.657684 0.531012 0.063 Uiso 1 1 calc R U . . .
H32C H 0.747407 0.706788 0.506383 0.063 Uiso 1 1 calc R U . . .
C31 C 0.7082(3) 0.6550(4) 0.5217(9) 0.035(3) Uani 1 1 d . . . . .
H31A H 0.689060 0.668497 0.482791 0.042 Uiso 1 1 calc R U . . .
H31B H 0.702395 0.665556 0.580763 0.042 Uiso 1 1 calc R U . . .
C11 C 0.6309(3) 0.3262(3) 0.4339(7) 0.0222(18) Uani 1 1 d . . . . .
H11A H 0.613900 0.307353 0.397278 0.027 Uiso 1 1 calc R U . . .
H11B H 0.616177 0.337507 0.483688 0.027 Uiso 1 1 calc R U . . .
C5 C 0.7052(2) 0.2073(4) 0.4920(8) 0.025(2) Uani 1 1 d . . . . .
H5A H 0.723341 0.187205 0.522721 0.030 Uiso 1 1 calc R U . . .
H5B H 0.718520 0.236333 0.476077 0.030 Uiso 1 1 calc R U . . .
C24 C 0.5635(3) 0.5190(4) 0.4293(10) 0.040(3) Uani 1 1 d . . . . .
H24A H 0.561394 0.510012 0.368718 0.061 Uiso 1 1 calc R U . . .
H24B H 0.561430 0.552894 0.434363 0.061 Uiso 1 1 calc R U . . .
H24C H 0.543209 0.504224 0.462154 0.061 Uiso 1 1 calc R U . . .
C7 C 0.7267(3) 0.1801(4) 0.3478(8) 0.033(3) Uani 1 1 d . . . . .
H7A H 0.733597 0.211988 0.329522 0.040 Uiso 1 1 calc R U . . .
H7B H 0.748634 0.166543 0.378020 0.040 Uiso 1 1 calc R U . . .
C14 C 0.6692(3) 0.2449(4) 0.7118(8) 0.032(2) Uani 1 1 d . . . . .
H14A H 0.653621 0.216555 0.719202 0.039 Uiso 1 1 calc R U . . .
H14B H 0.652014 0.271738 0.704500 0.039 Uiso 1 1 calc R U . . .
C28 C 0.8127(3) 0.4561(3) 0.4064(9) 0.028(2) Uani 1 1 d . . . . .
H28A H 0.810069 0.463027 0.345033 0.042 Uiso 1 1 calc R U . . .
H28B H 0.792701 0.434758 0.424248 0.042 Uiso 1 1 calc R U . . .
H28C H 0.837250 0.441555 0.416760 0.042 Uiso 1 1 calc R U . . .
C30 C 0.7054(3) 0.6014(3) 0.5182(8) 0.026(2) Uani 1 1 d . . . . .
H30A H 0.726822 0.587393 0.549474 0.032 Uiso 1 1 calc R U . . .
H30B H 0.681846 0.591104 0.546588 0.032 Uiso 1 1 calc R U . . .
C8 C 0.7182(4) 0.1512(4) 0.2694(9) 0.041(3) Uani 1 1 d . . . . .
H8A H 0.738924 0.154174 0.228170 0.062 Uiso 1 1 calc R U . . .
H8B H 0.694861 0.162205 0.242957 0.062 Uiso 1 1 calc R U . . .
H8C H 0.715427 0.118516 0.286135 0.062 Uiso 1 1 calc R U . . .
C15 C 0.6932(4) 0.2521(5) 0.7910(9) 0.042(3) Uani 1 1 d . . . . .
H15A H 0.713090 0.228003 0.792709 0.051 Uiso 1 1 calc R U . . .
H15B H 0.705698 0.282896 0.787270 0.051 Uiso 1 1 calc R U . . .
C4 C 0.6183(4) 0.1120(5) 0.7167(11) 0.048(4) Uani 1 1 d . . . . .
H4A H 0.600585 0.136256 0.698714 0.072 Uiso 1 1 calc R U . . .
H4B H 0.633744 0.123675 0.764238 0.072 Uiso 1 1 calc R U . . .
H4C H 0.604384 0.084430 0.735458 0.072 Uiso 1 1 calc R U . . .
C27 C 0.8099(3) 0.5010(4) 0.4577(8) 0.028(2) Uani 1 1 d . . . . .
H27A H 0.833762 0.518499 0.451554 0.033 Uiso 1 1 calc R U . . .
H27B H 0.806858 0.493172 0.519276 0.033 Uiso 1 1 calc R U . . .
C16 C 0.6707(4) 0.2498(5) 0.8722(8) 0.047(2) Uani 1 1 d . . . . .
H16A H 0.649624 0.271802 0.868683 0.071 Uiso 1 1 calc R U . . .
H16B H 0.686703 0.258033 0.921122 0.071 Uiso 1 1 calc R U . . .
H16C H 0.660914 0.218209 0.879897 0.071 Uiso 1 1 calc R U . . .


_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
W1 S1 2.201(2) . ?
W1 S2 2.191(2) . ?
W1 S4 2.193(3) . ?
W1 S3 2.182(2) . ?
N1 C25 1.532(11) . ?
N1 C29 1.508(11) . ?
N1 C17 1.529(12) . ?
N1 C21 1.517(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.514(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.507(13) . ?
C23 C24 1.523(15) . ?
N2 C9 1.518(11) . ?
N2 C1 1.515(11) . ?
N2 C13 1.536(13) . ?
N2 C5 1.501(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.541(14) . ?
C2 C1 1.520(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.515(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.530(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.513(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.52(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.520(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C11 1.524(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.514(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.507(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.532(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.539(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.530(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.512(17) . ?
C6 C7 1.537(15) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C31 1.506(18) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.545(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.51(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.515(16) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C27 1.521(15) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.50(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

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
S2 W1 S1 110.11(9) . . ?
S2 W1 S4 108.60(10) . . ?
S4 W1 S1 110.08(10) . . ?
S3 W1 S1 110.52(10) . . ?
S3 W1 S2 107.92(11) . . ?
S3 W1 S4 109.56(13) . . ?
C29 N1 C25 111.1(7) . . ?
C29 N1 C17 106.5(7) . . ?
C29 N1 C21 111.5(7) . . ?
C17 N1 C25 109.9(7) . . ?
C21 N1 C25 106.7(7) . . ?
C21 N1 C17 111.1(7) . . ?
N1 C25 H25A 108.5 . . ?
N1 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 N1 115.1(8) . . ?
C26 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
H23A C23 H23B 107.9 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C22 C23 C24 111.9(9) . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C9 N2 C13 111.1(7) . . ?
C1 N2 C9 105.7(6) . . ?
C1 N2 C13 112.0(8) . . ?
C5 N2 C9 112.1(8) . . ?
C5 N2 C1 110.4(7) . . ?
C5 N2 C13 105.5(7) . . ?
H2A C2 H2B 108.4 . . ?
C3 C2 H2A 110.1 . . ?
C3 C2 H2B 110.1 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
C1 C2 C3 108.2(9) . . ?
N1 C29 H29A 108.5 . . ?
N1 C29 H29B 108.5 . . ?
N1 C29 C30 115.0(8) . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C25 C26 C27 110.1(8) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
N1 C17 H17A 108.3 . . ?
N1 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 N1 115.9(8) . . ?
C18 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 C2 113.7(10) . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
N2 C9 H9A 108.0 . . ?
N2 C9 H9B 108.0 . . ?
N2 C9 C10 117.1(7) . . ?
H9A C9 H9B 107.3 . . ?
C10 C9 H9A 108.0 . . ?
C10 C9 H9B 108.0 . . ?
N2 C1 C2 115.3(7) . . ?
N2 C1 H1A 108.5 . . ?
N2 C1 H1B 108.5 . . ?
C2 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
C17 C18 C19 109.9(8) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
N2 C13 H13A 108.2 . . ?
N2 C13 H13B 108.2 . . ?
H13A C13 H13B 107.4 . . ?
C14 C13 N2 116.3(8) . . ?
C14 C13 H13A 108.2 . . ?
C14 C13 H13B 108.2 . . ?
N1 C21 H21A 108.7 . . ?
N1 C21 H21B 108.7 . . ?
N1 C21 C22 114.1(8) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C9 C10 H10A 110.1 . . ?
C9 C10 H10B 110.1 . . ?
C9 C10 C11 108.0(7) . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 H10A 110.1 . . ?
C11 C10 H10B 110.1 . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C18 C19 C20 113.0(9) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C23 C22 C21 110.9(8) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
H6A C6 H6B 108.2 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
C5 C6 C7 110.0(9) . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C32 C31 C30 113.2(9) . . ?
H31A C31 H31B 107.7 . . ?
C30 C31 H31A 108.9 . . ?
C30 C31 H31B 108.9 . . ?
C12 C11 C10 111.3(8) . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N2 C5 C6 115.7(7) . . ?
N2 C5 H5A 108.4 . . ?
N2 C5 H5B 108.4 . . ?
C6 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
H5A C5 H5B 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 C6 112.8(10) . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 C15 110.8(10) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
C29 C30 C31 110.1(10) . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
H30A C30 H30B 108.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 112.2(11) . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C26 C27 H27A 108.8 . . ?
C26 C27 H27B 108.8 . . ?
C28 C27 C26 113.7(9) . . ?
C28 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C25 C26 C27 -167.1(8) . . . . ?
N1 C29 C30 C31 176.4(8) . . . . ?
N1 C17 C18 C19 170.7(8) . . . . ?
N1 C21 C22 C23 179.3(8) . . . . ?
C25 N1 C29 C30 -60.7(9) . . . . ?
C25 N1 C17 C18 63.7(10) . . . . ?
C25 N1 C21 C22 -176.8(8) . . . . ?
C25 C26 C27 C28 69.7(12) . . . . ?
N2 C9 C10 C11 -179.0(8) . . . . ?
N2 C13 C14 C15 164.4(9) . . . . ?
C29 N1 C25 C26 -50.3(10) . . . . ?
C29 N1 C17 C18 -175.8(8) . . . . ?
C29 N1 C21 C22 61.6(10) . . . . ?
C17 N1 C25 C26 67.3(9) . . . . ?
C17 N1 C29 C30 179.5(7) . . . . ?
C17 N1 C21 C22 -57.0(10) . . . . ?
C17 C18 C19 C20 -178.3(10) . . . . ?
C3 C2 C1 N2 174.7(10) . . . . ?
C9 N2 C1 C2 -177.4(9) . . . . ?
C9 N2 C13 C14 71.7(10) . . . . ?
C9 N2 C5 C6 -63.8(10) . . . . ?
C9 C10 C11 C12 -178.4(9) . . . . ?
C1 N2 C9 C10 -164.6(8) . . . . ?
C1 N2 C13 C14 -46.4(11) . . . . ?
C1 N2 C5 C6 53.8(11) . . . . ?
C1 C2 C3 C4 -72.9(15) . . . . ?
C13 N2 C9 C10 73.6(10) . . . . ?
C13 N2 C1 C2 -56.2(11) . . . . ?
C13 N2 C5 C6 175.0(8) . . . . ?
C13 C14 C15 C16 -171.0(11) . . . . ?
C21 N1 C25 C26 -172.1(8) . . . . ?
C21 N1 C29 C30 58.2(10) . . . . ?
C21 N1 C17 C18 -54.2(10) . . . . ?
C32 C31 C30 C29 -71.0(13) . . . . ?
C5 N2 C9 C10 -44.2(11) . . . . ?
C5 N2 C1 C2 61.1(11) . . . . ?
C5 N2 C13 C14 -166.6(9) . . . . ?
C5 C6 C7 C8 173.3(9) . . . . ?
C24 C23 C22 C21 179.7(10) . . . . ?
C7 C6 C5 N2 170.1(8) . . . . ?

_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 2.851
_oxdiff_exptl_absorpt_empirical_full_min 0.327
