# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ms34m
_database_code_depnum_ccdc_archive 'CCDC 1890565'
_audit_update_record             
;
2019-01-13 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H40 S5'
_chemical_formula_iupac          ?
_chemical_formula_weight         861.17

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   10.6442(3)
_cell_length_b                   12.8517(5)
_cell_length_c                   16.5152(6)
_cell_angle_alpha                109.3148(12)
_cell_angle_beta                 97.3868(11)
_cell_angle_gamma                92.0689(12)
_cell_volume                     2106.89(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6019
_cell_measurement_theta_min      2.4686
_cell_measurement_theta_max      29.8239
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             900

_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            34327
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.1046
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_full        30.05
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;
;

_reflns_number_total             12239
_reflns_number_gt                7558
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1324
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_number_reflns         12239
_refine_ls_number_parameters     545
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0396P)²+0.8264P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.482
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2018)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2018)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.8938(2) 0.4239(2) 0.54811(16) 0.0207(5) Uani d . . . 1 . .
C C2 0.8845(2) 0.5055(2) 0.62624(16) 0.0199(5) Uani d . . . 1 . .
H H2 0.943445 0.510495 0.676015 0.024 Uiso calc U . R 1 . .
C C3 0.7884(2) 0.58320(19) 0.63449(15) 0.0189(5) Uani d . . . 1 . .
C C4 0.7866(2) 0.6926(2) 0.69807(15) 0.0191(5) Uani d . . . 1 . .
C C5 0.7120(2) 0.7711(2) 0.68036(15) 0.0187(5) Uani d . . . 1 . .
H H5 0.713885 0.84197 0.723447 0.022 Uiso calc U . R 1 . .
C C6 0.6318(2) 0.74765(19) 0.59824(15) 0.0177(5) Uani d . . . 1 . .
C C7 0.5829(2) 0.82367(19) 0.55537(15) 0.0181(5) Uani d . . . 1 . .
C C8 0.5422(2) 0.78933(19) 0.46715(15) 0.0185(5) Uani d . . . 1 . .
H H8 0.507994 0.841059 0.442295 0.022 Uiso calc U . R 1 . .
C C9 0.5500(2) 0.67739(19) 0.41168(15) 0.0185(5) Uani d . . . 1 . .
C C10 0.5559(2) 0.6345(2) 0.31929(15) 0.0189(5) Uani d . . . 1 . .
C C11 0.6107(2) 0.5374(2) 0.28239(16) 0.0199(5) Uani d . . . 1 . .
H H11 0.616501 0.514187 0.222185 0.024 Uiso calc U . R 1 . .
C C12 0.6594(2) 0.47000(19) 0.33201(15) 0.0186(5) Uani d . . . 1 . .
C C13 0.7485(2) 0.38483(19) 0.31359(15) 0.0195(5) Uani d . . . 1 . .
C C14 0.8188(2) 0.35799(19) 0.37953(16) 0.0198(5) Uani d . . . 1 . .
H H14 0.877045 0.302752 0.365025 0.024 Uiso calc U . R 1 . .
C C15 0.8062(2) 0.41162(19) 0.46982(16) 0.0196(5) Uani d . . . 1 . .
C C16 0.7049(2) 0.47511(19) 0.48328(16) 0.0187(5) Uani d . . . 1 . .
C C17 0.6954(2) 0.55877(19) 0.56306(15) 0.0179(5) Uani d . . . 1 . .
C C18 0.6185(2) 0.63836(19) 0.54509(15) 0.0176(5) Uani d . . . 1 . .
C C19 0.5809(2) 0.60411(19) 0.45455(15) 0.0171(5) Uani d . . . 1 . .
C C20 0.6336(2) 0.50339(19) 0.41586(15) 0.0175(5) Uani d . . . 1 . .
C C21 0.9636(2) 0.2099(2) 0.49103(15) 0.0193(5) Uani d . . . 1 . .
C C22 1.0341(2) 0.1356(2) 0.43730(15) 0.0220(5) Uani d . . . 1 . .
H H22 1.115198 0.159676 0.428662 0.026 Uiso calc U . R 1 . .
C C23 0.9863(2) 0.0262(2) 0.39617(16) 0.0237(5) Uani d . . . 1 . .
H H23 1.03656 -0.024298 0.360825 0.028 Uiso calc U . R 1 . .
C C24 0.8668(2) -0.0112(2) 0.40547(16) 0.0223(5) Uani d . . . 1 . .
C C25 0.7980(2) 0.0641(2) 0.46091(16) 0.0229(5) Uani d . . . 1 . .
H H25 0.717025 0.039948 0.46971 0.028 Uiso calc U . R 1 . .
C C26 0.8450(2) 0.1731(2) 0.50334(16) 0.0218(5) Uani d . . . 1 . .
H H26 0.796586 0.222884 0.540829 0.026 Uiso calc U . R 1 . .
C C27 0.8112(3) -0.1279(2) 0.35650(18) 0.0309(6) Uani d . . . 1 . .
H H27A 0.74654 -0.128217 0.308481 0.046 Uiso calc U . R 1 . .
H H27B 0.772269 -0.157744 0.395691 0.046 Uiso calc U . R 1 . .
H H27C 0.878767 -0.173645 0.333442 0.046 Uiso calc U . R 1 . .
C C28 0.9110(2) 0.8697(2) 0.83759(16) 0.0218(5) Uani d . . . 1 . .
C C29 0.9865(3) 0.9280(2) 0.80239(17) 0.0291(6) Uani d . . . 1 . .
H H29 1.027371 0.889192 0.754695 0.035 Uiso calc U . R 1 . .
C C30 1.0030(3) 1.0422(2) 0.83589(17) 0.0307(6) Uani d . . . 1 . .
H H30 1.055081 1.080876 0.810776 0.037 Uiso calc U . R 1 . .
C C31 0.9448(2) 1.1012(2) 0.90554(16) 0.0264(6) Uani d . . . 1 . .
C C32 0.8714(3) 1.0419(2) 0.94130(18) 0.0345(7) Uani d . . . 1 . .
H H32 0.832707 1.080639 0.990126 0.041 Uiso calc U . R 1 . .
C C33 0.8530(3) 0.9279(2) 0.90785(18) 0.0325(7) Uani d . . . 1 . .
H H33 0.800707 0.889235 0.932872 0.039 Uiso calc U . R 1 . .
C C34 0.9597(3) 1.2259(2) 0.94216(19) 0.0390(7) Uani d . . . 1 . .
H H34A 0.880097 1.255234 0.926284 0.059 Uiso calc U . R 1 . .
H H34B 1.028379 1.253585 0.918485 0.059 Uiso calc U . R 1 . .
H H34C 0.980362 1.249908 1.005508 0.059 Uiso calc U . R 1 . .
C C35 0.5292(2) 0.97550(19) 0.70613(15) 0.0190(5) Uani d . . . 1 . .
C C36 0.5872(2) 1.0461(2) 0.78716(16) 0.0235(5) Uani d . . . 1 . .
H H36 0.666551 1.08608 0.792741 0.028 Uiso calc U . R 1 . .
C C37 0.5287(3) 1.0579(2) 0.85963(16) 0.0251(6) Uani d . . . 1 . .
H H37 0.567839 1.107097 0.914639 0.03 Uiso calc U . R 1 . .
C C38 0.4141(3) 0.9990(2) 0.85310(16) 0.0239(5) Uani d . . . 1 . .
C C39 0.3582(2) 0.9276(2) 0.77180(16) 0.0250(6) Uani d . . . 1 . .
H H39 0.279796 0.886394 0.766311 0.03 Uiso calc U . R 1 . .
C C40 0.4148(2) 0.9159(2) 0.69929(16) 0.0228(5) Uani d . . . 1 . .
H H40 0.37536 0.866859 0.644324 0.027 Uiso calc U . R 1 . .
C C41 0.3510(3) 1.0091(2) 0.93159(17) 0.0328(7) Uani d . . . 1 . .
H H41A 0.397935 1.067518 0.982132 0.049 Uiso calc U . R 1 . .
H H41B 0.350719 0.938678 0.942502 0.049 Uiso calc U . R 1 . .
H H41C 0.263347 1.027862 0.921242 0.049 Uiso calc U . R 1 . .
C C42 0.3369(2) 0.6723(2) 0.23316(15) 0.0210(5) Uani d . . . 1 . .
C C43 0.2889(3) 0.5726(2) 0.16970(18) 0.0315(6) Uani d . . . 1 . .
H H43 0.344565 0.525012 0.137331 0.038 Uiso calc U . R 1 . .
C C44 0.1589(3) 0.5427(2) 0.15379(19) 0.0377(7) Uani d . . . 1 . .
H H44 0.126894 0.474061 0.110643 0.045 Uiso calc U . R 1 . .
C C45 0.0750(3) 0.6104(2) 0.1992(2) 0.0336(7) Uani d . . . 1 . .
C C46 0.1249(3) 0.7090(2) 0.26297(19) 0.0328(7) Uani d . . . 1 . .
H H46 0.06927 0.756119 0.295802 0.039 Uiso calc U . R 1 . .
C C47 0.2543(2) 0.7404(2) 0.27992(16) 0.0242(6) Uani d . . . 1 . .
H H47 0.286213 0.808683 0.323622 0.029 Uiso calc U . R 1 . .
C C48 -0.0663(3) 0.5781(3) 0.1804(2) 0.0547(10) Uani d . . . 1 . .
H H48A -0.109915 0.636071 0.218807 0.082 Uiso calc U . R 1 . .
H H48B -0.097712 0.569165 0.119831 0.082 Uiso calc U . R 1 . .
H H48C -0.083071 0.50819 0.190359 0.082 Uiso calc U . R 1 . .
C C49 0.6469(2) 0.3169(2) 0.13718(16) 0.0215(5) Uani d . . . 1 . .
C C50 0.6589(2) 0.3429(2) 0.06302(16) 0.0254(6) Uani d . . . 1 . .
H H50 0.740838 0.361218 0.052057 0.03 Uiso calc U . R 1 . .
C C51 0.5522(3) 0.3422(2) 0.00499(17) 0.0298(6) Uani d . . . 1 . .
H H51 0.561839 0.358592 -0.04602 0.036 Uiso calc U . R 1 . .
C C52 0.4316(3) 0.3178(2) 0.02063(17) 0.0310(6) Uani d . . . 1 . .
C C53 0.4207(2) 0.2924(2) 0.09486(17) 0.0272(6) Uani d . . . 1 . .
H H53 0.338556 0.276765 0.106784 0.033 Uiso calc U . R 1 . .
C C54 0.5271(2) 0.2893(2) 0.15245(17) 0.0237(5) Uani d . . . 1 . .
H H54 0.51777 0.268467 0.201578 0.028 Uiso calc U . R 1 . .
C C55 0.3162(3) 0.3182(3) -0.0422(2) 0.0461(8) Uani d . . . 1 . .
H H55A 0.32857 0.378484 -0.065035 0.069 Uiso calc U . R 1 . .
H H55B 0.241372 0.328838 -0.012268 0.069 Uiso calc U . R 1 . .
H H55C 0.303271 0.247349 -0.090125 0.069 Uiso calc U . R 1 . .
S S1 1.03051(6) 0.34818(5) 0.54376(4) 0.02255(14) Uani d . . . 1 . .
S S2 0.89082(6) 0.72266(5) 0.79693(4) 0.02321(15) Uani d . . . 1 . .
S S3 0.60041(6) 0.96769(5) 0.61316(4) 0.02157(14) Uani d . . . 1 . .
S S4 0.50302(6) 0.71402(5) 0.25307(4) 0.02121(14) Uani d . . . 1 . .
S S5 0.78854(6) 0.32262(5) 0.20821(4) 0.02319(15) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.385(3) ?
C1 C15 . 1.453(3) ?
C1 S1 . 1.776(2) ?
C2 C3 . 1.443(3) ?
C2 H2 . 0.95 ?
C3 C17 . 1.379(3) ?
C3 C4 . 1.453(3) ?
C4 C5 . 1.388(3) ?
C4 S2 . 1.770(2) ?
C5 C6 . 1.440(3) ?
C5 H5 . 0.95 ?
C6 C18 . 1.379(3) ?
C6 C7 . 1.458(3) ?
C7 C8 . 1.380(3) ?
C7 S3 . 1.770(2) ?
C8 C9 . 1.440(3) ?
C8 H8 . 0.95 ?
C9 C19 . 1.378(3) ?
C9 C10 . 1.451(3) ?
C10 C11 . 1.382(3) ?
C10 S4 . 1.783(2) ?
C11 C12 . 1.444(3) ?
C11 H11 . 0.95 ?
C12 C20 . 1.375(3) ?
C12 C13 . 1.456(3) ?
C13 C14 . 1.387(3) ?
C13 S5 . 1.773(2) ?
C14 C15 . 1.447(3) ?
C14 H14 . 0.95 ?
C15 C16 . 1.372(3) ?
C16 C17 . 1.417(3) ?
C16 C20 . 1.421(3) ?
C17 C18 . 1.415(3) ?
C18 C19 . 1.410(3) ?
C19 C20 . 1.413(3) ?
C21 C22 . 1.387(3) ?
C21 C26 . 1.394(3) ?
C21 S1 . 1.775(2) ?
C22 C23 . 1.387(3) ?
C22 H22 . 0.95 ?
C23 C24 . 1.389(3) ?
C23 H23 . 0.95 ?
C24 C25 . 1.396(4) ?
C24 C27 . 1.504(3) ?
C25 C26 . 1.384(3) ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 C29 . 1.382(4) ?
C28 C33 . 1.389(4) ?
C28 S2 . 1.778(3) ?
C29 C30 . 1.382(4) ?
C29 H29 . 0.95 ?
C30 C31 . 1.386(4) ?
C30 H30 . 0.95 ?
C31 C32 . 1.383(4) ?
C31 C34 . 1.509(4) ?
C32 C33 . 1.381(4) ?
C32 H32 . 0.95 ?
C33 H33 . 0.95 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 C40 . 1.386(3) ?
C35 C36 . 1.393(3) ?
C35 S3 . 1.774(2) ?
C36 C37 . 1.387(4) ?
C36 H36 . 0.95 ?
C37 C38 . 1.385(4) ?
C37 H37 . 0.95 ?
C38 C39 . 1.392(4) ?
C38 C41 . 1.505(4) ?
C39 C40 . 1.376(3) ?
C39 H39 . 0.95 ?
C40 H40 . 0.95 ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 C47 . 1.386(4) ?
C42 C43 . 1.389(3) ?
C42 S4 . 1.785(3) ?
C43 C44 . 1.390(4) ?
C43 H43 . 0.95 ?
C44 C45 . 1.383(4) ?
C44 H44 . 0.95 ?
C45 C46 . 1.387(4) ?
C45 C48 . 1.510(4) ?
C46 C47 . 1.387(4) ?
C46 H46 . 0.95 ?
C47 H47 . 0.95 ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C49 C54 . 1.387(3) ?
C49 C50 . 1.391(3) ?
C49 S5 . 1.770(3) ?
C50 C51 . 1.387(4) ?
C50 H50 . 0.95 ?
C51 C52 . 1.387(4) ?
C51 H51 . 0.95 ?
C52 C53 . 1.386(4) ?
C52 C55 . 1.504(4) ?
C53 C54 . 1.393(4) ?
C53 H53 . 0.95 ?
C54 H54 . 0.95 ?
C55 H55A . 0.98 ?
C55 H55B . 0.98 ?
C55 H55C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C15 . . 121.6(2) ?
C2 C1 S1 . . 117.00(18) ?
C15 C1 S1 . . 120.81(19) ?
C1 C2 C3 . . 122.1(2) ?
C1 C2 H2 . . 118.9 ?
C3 C2 H2 . . 118.9 ?
C17 C3 C2 . . 114.6(2) ?
C17 C3 C4 . . 114.3(2) ?
C2 C3 C4 . . 130.0(2) ?
C5 C4 C3 . . 121.7(2) ?
C5 C4 S2 . . 121.90(19) ?
C3 C4 S2 . . 116.33(17) ?
C4 C5 C6 . . 121.6(2) ?
C4 C5 H5 . . 119.2 ?
C6 C5 H5 . . 119.2 ?
C18 C6 C5 . . 115.4(2) ?
C18 C6 C7 . . 113.9(2) ?
C5 C6 C7 . . 129.4(2) ?
C8 C7 C6 . . 121.9(2) ?
C8 C7 S3 . . 117.75(18) ?
C6 C7 S3 . . 119.47(17) ?
C7 C8 C9 . . 121.9(2) ?
C7 C8 H8 . . 119.0 ?
C9 C8 H8 . . 119.0 ?
C19 C9 C8 . . 114.9(2) ?
C19 C9 C10 . . 114.2(2) ?
C8 C9 C10 . . 129.6(2) ?
C11 C10 C9 . . 121.5(2) ?
C11 C10 S4 . . 118.91(18) ?
C9 C10 S4 . . 119.42(18) ?
C10 C11 C12 . . 122.4(2) ?
C10 C11 H11 . . 118.8 ?
C12 C11 H11 . . 118.8 ?
C20 C12 C11 . . 114.4(2) ?
C20 C12 C13 . . 113.9(2) ?
C11 C12 C13 . . 130.7(2) ?
C14 C13 C12 . . 121.5(2) ?
C14 C13 S5 . . 115.98(19) ?
C12 C13 S5 . . 122.08(18) ?
C13 C14 C15 . . 122.0(2) ?
C13 C14 H14 . . 119.0 ?
C15 C14 H14 . . 119.0 ?
C16 C15 C14 . . 114.6(2) ?
C16 C15 C1 . . 114.2(2) ?
C14 C15 C1 . . 130.3(2) ?
C15 C16 C17 . . 123.6(2) ?
C15 C16 C20 . . 122.4(2) ?
C17 C16 C20 . . 107.9(2) ?
C3 C17 C18 . . 123.3(2) ?
C3 C17 C16 . . 122.4(2) ?
C18 C17 C16 . . 108.1(2) ?
C6 C18 C19 . . 123.4(2) ?
C6 C18 C17 . . 122.1(2) ?
C19 C18 C17 . . 107.9(2) ?
C9 C19 C18 . . 122.6(2) ?
C9 C19 C20 . . 123.2(2) ?
C18 C19 C20 . . 108.5(2) ?
C12 C20 C19 . . 122.9(2) ?
C12 C20 C16 . . 123.4(2) ?
C19 C20 C16 . . 107.7(2) ?
C22 C21 C26 . . 119.3(2) ?
C22 C21 S1 . . 118.24(19) ?
C26 C21 S1 . . 122.48(19) ?
C23 C22 C21 . . 120.1(2) ?
C23 C22 H22 . . 120.0 ?
C21 C22 H22 . . 120.0 ?
C22 C23 C24 . . 121.5(2) ?
C22 C23 H23 . . 119.2 ?
C24 C23 H23 . . 119.2 ?
C23 C24 C25 . . 117.7(2) ?
C23 C24 C27 . . 121.7(2) ?
C25 C24 C27 . . 120.7(2) ?
C26 C25 C24 . . 121.5(2) ?
C26 C25 H25 . . 119.3 ?
C24 C25 H25 . . 119.3 ?
C25 C26 C21 . . 120.0(2) ?
C25 C26 H26 . . 120.0 ?
C21 C26 H26 . . 120.0 ?
C24 C27 H27A . . 109.5 ?
C24 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C24 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C29 C28 C33 . . 118.8(2) ?
C29 C28 S2 . . 121.4(2) ?
C33 C28 S2 . . 119.8(2) ?
C28 C29 C30 . . 120.6(3) ?
C28 C29 H29 . . 119.7 ?
C30 C29 H29 . . 119.7 ?
C29 C30 C31 . . 121.1(3) ?
C29 C30 H30 . . 119.5 ?
C31 C30 H30 . . 119.5 ?
C32 C31 C30 . . 117.8(3) ?
C32 C31 C34 . . 120.2(3) ?
C30 C31 C34 . . 122.0(2) ?
C33 C32 C31 . . 121.7(3) ?
C33 C32 H32 . . 119.2 ?
C31 C32 H32 . . 119.2 ?
C32 C33 C28 . . 120.0(3) ?
C32 C33 H33 . . 120.0 ?
C28 C33 H33 . . 120.0 ?
C31 C34 H34A . . 109.5 ?
C31 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C31 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C40 C35 C36 . . 119.5(2) ?
C40 C35 S3 . . 121.33(19) ?
C36 C35 S3 . . 119.14(19) ?
C37 C36 C35 . . 119.7(2) ?
C37 C36 H36 . . 120.1 ?
C35 C36 H36 . . 120.1 ?
C38 C37 C36 . . 121.0(2) ?
C38 C37 H37 . . 119.5 ?
C36 C37 H37 . . 119.5 ?
C37 C38 C39 . . 118.5(2) ?
C37 C38 C41 . . 121.5(2) ?
C39 C38 C41 . . 119.9(2) ?
C40 C39 C38 . . 121.0(2) ?
C40 C39 H39 . . 119.5 ?
C38 C39 H39 . . 119.5 ?
C39 C40 C35 . . 120.3(2) ?
C39 C40 H40 . . 119.9 ?
C35 C40 H40 . . 119.9 ?
C38 C41 H41A . . 109.5 ?
C38 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C38 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C47 C42 C43 . . 119.3(2) ?
C47 C42 S4 . . 120.15(19) ?
C43 C42 S4 . . 120.5(2) ?
C42 C43 C44 . . 119.7(3) ?
C42 C43 H43 . . 120.2 ?
C44 C43 H43 . . 120.2 ?
C45 C44 C43 . . 121.7(3) ?
C45 C44 H44 . . 119.1 ?
C43 C44 H44 . . 119.1 ?
C44 C45 C46 . . 117.8(3) ?
C44 C45 C48 . . 121.3(3) ?
C46 C45 C48 . . 120.9(3) ?
C47 C46 C45 . . 121.5(3) ?
C47 C46 H46 . . 119.3 ?
C45 C46 H46 . . 119.3 ?
C42 C47 C46 . . 120.0(2) ?
C42 C47 H47 . . 120.0 ?
C46 C47 H47 . . 120.0 ?
C45 C48 H48A . . 109.5 ?
C45 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C45 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C54 C49 C50 . . 119.5(2) ?
C54 C49 S5 . . 123.5(2) ?
C50 C49 S5 . . 117.05(19) ?
C51 C50 C49 . . 120.5(2) ?
C51 C50 H50 . . 119.8 ?
C49 C50 H50 . . 119.8 ?
C52 C51 C50 . . 120.7(3) ?
C52 C51 H51 . . 119.7 ?
C50 C51 H51 . . 119.7 ?
C53 C52 C51 . . 118.3(3) ?
C53 C52 C55 . . 121.2(3) ?
C51 C52 C55 . . 120.4(3) ?
C52 C53 C54 . . 121.8(3) ?
C52 C53 H53 . . 119.1 ?
C54 C53 H53 . . 119.1 ?
C49 C54 C53 . . 119.2(3) ?
C49 C54 H54 . . 120.4 ?
C53 C54 H54 . . 120.4 ?
C52 C55 H55A . . 109.5 ?
C52 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
C52 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
C21 S1 C1 . . 102.06(12) ?
C4 S2 C28 . . 103.57(11) ?
C7 S3 C35 . . 101.85(11) ?
C10 S4 C42 . . 99.16(11) ?
C49 S5 C13 . . 104.59(12) ?

####################################################################### 
# 
# 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_ms37m
_database_code_depnum_ccdc_archive 'CCDC 1890566'
_audit_update_record             
;
2019-01-13 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H16 Cl2 O8 S4'
_chemical_formula_iupac          ?
_chemical_formula_weight         739.60

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.9036(4)
_cell_length_b                   28.0514(15)
_cell_length_c                   13.3901(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.727(2)
_cell_angle_gamma                90
_cell_volume                     2883.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4425
_cell_measurement_theta_min      2.7420
_cell_measurement_theta_max      28.2602
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504

_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            29998
_diffrn_reflns_av_R_equivalents  0.1223
_diffrn_reflns_av_unetI/netI     0.1072
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         28.73
_diffrn_reflns_theta_full        28.73
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
;

_reflns_number_total             7448
_reflns_number_gt                4933
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0873
_refine_ls_wR_factor_gt          0.2096
_refine_ls_wR_factor_ref         0.2368
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_number_reflns         7448
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0914P)²+12.2687P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.541
_refine_diff_density_min         -0.840
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2018)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2018)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.8572(7) 0.33127(19) 0.9375(4) 0.0211(11) Uani d . . . 1 . .
C C2 0.9979(7) 0.3390(2) 1.0202(4) 0.0234(11) Uani d . . . 1 . .
H H2 1.101936 0.352937 1.009902 0.028 Uiso calc U . R 1 . .
C C3 0.9850(7) 0.3261(2) 1.1177(4) 0.0255(12) Uani d . . . 1 . .
H H3 1.083741 0.328921 1.173843 0.031 Uiso calc U . R 1 . .
C C4 0.8289(8) 0.3090(2) 1.1344(4) 0.0278(12) Uani d . . . 1 . .
H H4 0.819895 0.302104 1.202346 0.033 Uiso calc U . R 1 . .
C C5 0.6857(7) 0.30206(19) 1.0522(4) 0.0224(11) Uani d . . . 1 . .
H H5 0.578709 0.290435 1.063222 0.027 Uiso calc U . R 1 . .
C C6 0.7030(7) 0.31247(19) 0.9540(4) 0.0209(10) Uani d . . . 1 . .
C C7 0.5234(6) 0.34167(18) 0.7555(4) 0.0180(10) Uani d . . . 1 . .
C C8 0.6730(6) 0.36604(19) 0.7464(4) 0.0177(10) Uani d . . . 1 . .
C C9 0.6686(7) 0.40229(18) 0.6677(4) 0.0179(10) Uani d . . . 1 . .
C C10 0.5014(6) 0.41378(18) 0.6154(4) 0.0162(10) Uani d . . . 1 . .
C C11 0.3513(6) 0.38854(18) 0.6248(4) 0.0164(9) Uani d . . . 1 . .
C C12 0.3555(6) 0.34927(18) 0.6870(4) 0.0180(10) Uani d . . . 1 . .
C C13 0.2036(6) 0.31885(19) 0.6587(4) 0.0193(10) Uani d . . . 1 . .
H H13 0.190461 0.293225 0.702643 0.023 Uiso calc U . R 1 . .
C C14 0.0773(7) 0.3263(2) 0.5691(4) 0.0224(11) Uani d . . . 1 . .
H H14 -0.020312 0.305556 0.553267 0.027 Uiso calc U . R 1 . .
C C15 0.0881(6) 0.3643(2) 0.4992(4) 0.0193(10) Uani d . . . 1 . .
C C16 0.2197(6) 0.39623(18) 0.5343(4) 0.0168(10) Uani d . . . 1 . .
C C17 0.2875(6) 0.42653(18) 0.4697(4) 0.0156(9) Uani d . . . 1 . .
C C18 0.2210(6) 0.42903(17) 0.3660(3) 0.0149(9) Uani d . . . 1 . .
C C19 0.0616(6) 0.40211(19) 0.3289(4) 0.0187(10) Uani d . . . 1 . .
H H19 -0.001939 0.405895 0.25964 0.022 Uiso calc U . R 1 . .
C C20 0.0005(6) 0.3710(2) 0.3927(4) 0.0207(10) Uani d . . . 1 . .
H H20 -0.10278 0.35339 0.365236 0.025 Uiso calc U . R 1 . .
C C21 0.3389(6) 0.45088(18) 0.3117(4) 0.0170(10) Uani d . . . 1 . .
C C22 0.5141(6) 0.45969(17) 0.3586(4) 0.0160(9) Uani d . . . 1 . .
C C23 0.5856(6) 0.44983(17) 0.4679(3) 0.0152(9) Uani d . . . 1 . .
C C24 0.4623(6) 0.43728(17) 0.5189(4) 0.0160(9) Uani d . . . 1 . .
C C25 0.7636(6) 0.44509(18) 0.5279(4) 0.0180(10) Uani d . . . 1 . .
H H25 0.855497 0.457737 0.501377 0.022 Uiso calc U . R 1 . .
C C26 0.8030(7) 0.42277(18) 0.6223(4) 0.0189(10) Uani d . . . 1 . .
H H26 0.921384 0.420626 0.659013 0.023 Uiso calc U . R 1 . .
C C27 0.5451(6) 0.51248(18) 0.1853(4) 0.0169(10) Uani d . . . 1 . .
C C28 0.3728(7) 0.50446(19) 0.1373(4) 0.0188(10) Uani d . . . 1 . .
C C29 0.2866(7) 0.53207(19) 0.0541(4) 0.0202(10) Uani d . . . 1 . .
H H29 0.167314 0.526617 0.022336 0.024 Uiso calc U . R 1 . .
C C30 0.3797(8) 0.5678(2) 0.0188(4) 0.0249(12) Uani d . . . 1 . .
H H30 0.324261 0.586403 -0.038953 0.03 Uiso calc U . R 1 . .
C C31 0.5532(8) 0.5765(2) 0.0671(4) 0.0249(12) Uani d . . . 1 . .
H H31 0.614379 0.6014 0.042872 0.03 Uiso calc U . R 1 . .
C C32 0.6378(7) 0.54900(19) 0.1508(4) 0.0194(10) Uani d . . . 1 . .
H H32 0.756139 0.554931 0.183833 0.023 Uiso calc U . R 1 . .
C C33 0.9616(14) 0.2067(4) 0.8939(6) 0.076(3) Uani d . . . 1 . .
H H33A 0.978298 0.239267 0.869372 0.091 Uiso calc U . R 1 . .
H H33B 0.838007 0.203611 0.896589 0.091 Uiso calc U . R 1 . .
Cl Cl1 1.0904(3) 0.19997(8) 1.01622(15) 0.0568(6) Uani d . . . 1 . .
Cl Cl2 1.0052(3) 0.16533(7) 0.80476(17) 0.0527(5) Uani d . . . 1 . .
O O1 0.9122(5) 0.30156(14) 0.7641(3) 0.0247(8) Uani d . . . 1 . .
O O2 1.0050(5) 0.38313(15) 0.8234(3) 0.0280(9) Uani d . . . 1 . .
O O3 0.3717(5) 0.29924(15) 0.8846(3) 0.0281(9) Uani d . . . 1 . .
O O4 0.5711(5) 0.25127(14) 0.8089(3) 0.0265(8) Uani d . . . 1 . .
O O5 0.8057(5) 0.50064(14) 0.3437(3) 0.0219(8) Uani d . . . 1 . .
O O6 0.6942(5) 0.43077(14) 0.2332(3) 0.0213(8) Uani d . . . 1 . .
O O7 0.2891(5) 0.41350(14) 0.1280(3) 0.0264(9) Uani d . . . 1 . .
O O8 0.0760(5) 0.47264(17) 0.1596(3) 0.0319(10) Uani d . . . 1 . .
S S1 0.88167(16) 0.34507(5) 0.81377(9) 0.0191(3) Uani d . . . 1 . .
S S2 0.53027(16) 0.29591(5) 0.84935(9) 0.0190(3) Uani d . . . 1 . .
S S3 0.66214(15) 0.47435(5) 0.28194(9) 0.0172(3) Uani d . . . 1 . .
S S4 0.25318(16) 0.45698(5) 0.17547(9) 0.0204(3) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.388(7) ?
C1 C6 . 1.392(8) ?
C1 S1 . 1.756(5) ?
C2 C3 . 1.381(7) ?
C2 H2 . 0.95 ?
C3 C4 . 1.389(8) ?
C3 H3 . 0.95 ?
C4 C5 . 1.393(8) ?
C4 H4 . 0.95 ?
C5 C6 . 1.385(7) ?
C5 H5 . 0.95 ?
C6 S2 . 1.771(5) ?
C7 C8 . 1.396(7) ?
C7 C12 . 1.438(7) ?
C7 S2 . 1.788(5) ?
C8 C9 . 1.459(7) ?
C8 S1 . 1.782(5) ?
C9 C10 . 1.380(7) ?
C9 C26 . 1.461(7) ?
C10 C11 . 1.413(7) ?
C10 C24 . 1.418(7) ?
C11 C12 . 1.377(7) ?
C11 C16 . 1.415(7) ?
C12 C13 . 1.448(7) ?
C13 C14 . 1.383(7) ?
C13 H13 . 0.95 ?
C14 C15 . 1.433(8) ?
C14 H14 . 0.95 ?
C15 C16 . 1.369(7) ?
C15 C20 . 1.442(7) ?
C16 C17 . 1.407(7) ?
C17 C18 . 1.364(6) ?
C17 C24 . 1.415(7) ?
C18 C21 . 1.448(7) ?
C18 C19 . 1.451(7) ?
C19 C20 . 1.386(7) ?
C19 H19 . 0.95 ?
C20 H20 . 0.95 ?
C21 C22 . 1.400(7) ?
C21 S4 . 1.797(5) ?
C22 C23 . 1.465(6) ?
C22 S3 . 1.779(5) ?
C23 C24 . 1.362(7) ?
C23 C25 . 1.451(7) ?
C25 C26 . 1.378(7) ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
C27 C28 . 1.379(7) ?
C27 C32 . 1.399(7) ?
C27 S3 . 1.763(5) ?
C28 C29 . 1.395(7) ?
C28 S4 . 1.777(5) ?
C29 C30 . 1.390(8) ?
C29 H29 . 0.95 ?
C30 C31 . 1.392(8) ?
C30 H30 . 0.95 ?
C31 C32 . 1.393(7) ?
C31 H31 . 0.95 ?
C32 H32 . 0.95 ?
C33 Cl1 . 1.722(8) ?
C33 Cl2 . 1.756(8) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
O1 S1 . 1.437(4) ?
O2 S1 . 1.431(4) ?
O3 S2 . 1.444(4) ?
O4 S2 . 1.431(4) ?
O5 S3 . 1.439(4) ?
O6 S3 . 1.436(4) ?
O7 S4 . 1.434(4) ?
O8 S4 . 1.435(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 119.9(5) ?
C2 C1 S1 . . 118.2(4) ?
C6 C1 S1 . . 122.0(4) ?
C3 C2 C1 . . 119.3(5) ?
C3 C2 H2 . . 120.4 ?
C1 C2 H2 . . 120.4 ?
C2 C3 C4 . . 120.6(5) ?
C2 C3 H3 . . 119.7 ?
C4 C3 H3 . . 119.7 ?
C3 C4 C5 . . 120.5(5) ?
C3 C4 H4 . . 119.8 ?
C5 C4 H4 . . 119.8 ?
C6 C5 C4 . . 118.4(5) ?
C6 C5 H5 . . 120.8 ?
C4 C5 H5 . . 120.8 ?
C5 C6 C1 . . 121.2(5) ?
C5 C6 S2 . . 117.7(4) ?
C1 C6 S2 . . 120.9(4) ?
C8 C7 C12 . . 123.0(5) ?
C8 C7 S2 . . 121.8(4) ?
C12 C7 S2 . . 115.1(4) ?
C7 C8 C9 . . 122.0(4) ?
C7 C8 S1 . . 119.7(4) ?
C9 C8 S1 . . 117.1(4) ?
C10 C9 C8 . . 112.7(4) ?
C10 C9 C26 . . 113.6(4) ?
C8 C9 C26 . . 132.8(5) ?
C9 C10 C11 . . 124.1(5) ?
C9 C10 C24 . . 123.2(5) ?
C11 C10 C24 . . 108.0(4) ?
C12 C11 C10 . . 123.7(5) ?
C12 C11 C16 . . 123.2(5) ?
C10 C11 C16 . . 108.0(4) ?
C11 C12 C7 . . 113.0(4) ?
C11 C12 C13 . . 114.4(5) ?
C7 C12 C13 . . 131.4(5) ?
C14 C13 C12 . . 121.4(5) ?
C14 C13 H13 . . 119.3 ?
C12 C13 H13 . . 119.3 ?
C13 C14 C15 . . 122.5(5) ?
C13 C14 H14 . . 118.8 ?
C15 C14 H14 . . 118.8 ?
C16 C15 C14 . . 114.9(4) ?
C16 C15 C20 . . 113.6(5) ?
C14 C15 C20 . . 130.8(5) ?
C15 C16 C17 . . 123.7(5) ?
C15 C16 C11 . . 122.6(5) ?
C17 C16 C11 . . 108.0(4) ?
C18 C17 C16 . . 123.0(5) ?
C18 C17 C24 . . 124.1(5) ?
C16 C17 C24 . . 108.4(4) ?
C17 C18 C21 . . 113.2(4) ?
C17 C18 C19 . . 114.6(4) ?
C21 C18 C19 . . 131.1(4) ?
C20 C19 C18 . . 121.2(4) ?
C20 C19 H19 . . 119.4 ?
C18 C19 H19 . . 119.4 ?
C19 C20 C15 . . 122.4(5) ?
C19 C20 H20 . . 118.8 ?
C15 C20 H20 . . 118.8 ?
C22 C21 C18 . . 122.3(4) ?
C22 C21 S4 . . 122.3(4) ?
C18 C21 S4 . . 114.7(3) ?
C21 C22 C23 . . 121.4(4) ?
C21 C22 S3 . . 119.8(4) ?
C23 C22 S3 . . 118.1(4) ?
C24 C23 C25 . . 114.5(4) ?
C24 C23 C22 . . 113.4(4) ?
C25 C23 C22 . . 131.6(4) ?
C23 C24 C17 . . 123.9(4) ?
C23 C24 C10 . . 123.3(4) ?
C17 C24 C10 . . 107.6(4) ?
C26 C25 C23 . . 121.8(5) ?
C26 C25 H25 . . 119.1 ?
C23 C25 H25 . . 119.1 ?
C25 C26 C9 . . 122.1(5) ?
C25 C26 H26 . . 118.9 ?
C9 C26 H26 . . 118.9 ?
C28 C27 C32 . . 120.1(4) ?
C28 C27 S3 . . 122.1(4) ?
C32 C27 S3 . . 117.5(4) ?
C27 C28 C29 . . 121.5(5) ?
C27 C28 S4 . . 121.5(4) ?
C29 C28 S4 . . 116.9(4) ?
C30 C29 C28 . . 118.3(5) ?
C30 C29 H29 . . 120.9 ?
C28 C29 H29 . . 120.9 ?
C29 C30 C31 . . 120.7(5) ?
C29 C30 H30 . . 119.6 ?
C31 C30 H30 . . 119.6 ?
C30 C31 C32 . . 120.5(5) ?
C30 C31 H31 . . 119.7 ?
C32 C31 H31 . . 119.7 ?
C31 C32 C27 . . 118.8(5) ?
C31 C32 H32 . . 120.6 ?
C27 C32 H32 . . 120.6 ?
Cl1 C33 Cl2 . . 114.0(4) ?
Cl1 C33 H33A . . 108.8 ?
Cl2 C33 H33A . . 108.8 ?
Cl1 C33 H33B . . 108.8 ?
Cl2 C33 H33B . . 108.8 ?
H33A C33 H33B . . 107.6 ?
O2 S1 O1 . . 119.3(2) ?
O2 S1 C1 . . 107.7(2) ?
O1 S1 C1 . . 108.5(2) ?
O2 S1 C8 . . 109.2(2) ?
O1 S1 C8 . . 106.4(2) ?
C1 S1 C8 . . 104.7(2) ?
O4 S2 O3 . . 118.1(3) ?
O4 S2 C6 . . 109.1(2) ?
O3 S2 C6 . . 106.9(2) ?
O4 S2 C7 . . 109.5(2) ?
O3 S2 C7 . . 107.4(2) ?
C6 S2 C7 . . 104.9(2) ?
O6 S3 O5 . . 119.8(2) ?
O6 S3 C27 . . 107.5(2) ?
O5 S3 C27 . . 108.4(2) ?
O6 S3 C22 . . 106.1(2) ?
O5 S3 C22 . . 108.9(2) ?
C27 S3 C22 . . 105.2(2) ?
O7 S4 O8 . . 118.9(3) ?
O7 S4 C28 . . 109.6(2) ?
O8 S4 C28 . . 107.2(3) ?
O7 S4 C21 . . 107.6(2) ?
O8 S4 C21 . . 107.4(2) ?
C28 S4 C21 . . 105.4(2) ?

####################################################################### 
# 
# 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_ms36m
_database_code_depnum_ccdc_archive 'CCDC 1890567'
_audit_update_record             
;
2019-01-13 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H42.50 Cl6 O10.25 S5'
_chemical_formula_iupac          ?
_chemical_formula_weight         1264.41

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   13.8270(4)
_cell_length_b                   14.0069(3)
_cell_length_c                   15.7081(4)
_cell_angle_alpha                98.1609(8)
_cell_angle_beta                 105.7823(9)
_cell_angle_gamma                103.3141(8)
_cell_volume                     2780.05(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.2748
_cell_measurement_theta_max      31.1843
_cell_measurement_temperature    105.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1297

_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      105.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            58680
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_full        31.51
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23

_reflns_number_total             18402
_reflns_number_gt                12729
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1578
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.040
_refine_ls_number_reflns         18402
_refine_ls_number_parameters     812
_refine_ls_number_restraints     488
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0605P)²+3.6579P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.838
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2018)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2018)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.56271(18) 0.52503(17) 0.64545(15) 0.0187(4) Uani d . . . 1.0 . .
C C2 0.58922(17) 0.61173(17) 0.71459(15) 0.0189(4) Uani d . . . 1.0 . .
C C3 0.50285(18) 0.65110(17) 0.70163(16) 0.0189(4) Uani d . . . 1.0 . .
C C4 0.42285(18) 0.58951(17) 0.62530(15) 0.0188(4) Uani d . . . 1.0 . .
C C5 0.45837(18) 0.51100(17) 0.59099(14) 0.0187(4) Uani d . . . 1.0 . .
C C6 0.39492(18) 0.41986(18) 0.53652(15) 0.0194(4) Uani d . . . 1.0 . .
C C7 0.44722(19) 0.34293(17) 0.52979(15) 0.0199(4) Uani d . . . 1.0 . .
H H7 0.411267 0.280752 0.487587 0.024 Uiso calc U . R 1.0 . .
C C8 0.55111(19) 0.35836(18) 0.58489(16) 0.0208(4) Uani d . . . 1.0 . .
C C9 0.61146(18) 0.45006(17) 0.65146(15) 0.0198(4) Uani d . . . 1.0 . .
C C10 0.70520(18) 0.47481(18) 0.72924(16) 0.0211(4) Uani d . . . 1.0 . .
H H10 0.750709 0.432948 0.733307 0.025 Uiso calc U . R 1.0 . .
C C11 0.72928(18) 0.55975(18) 0.79834(16) 0.0202(4) Uani d . . . 1.0 . .
C C12 0.66585(18) 0.62895(17) 0.79671(15) 0.0189(4) Uani d . . . 1.0 . .
C C13 0.65705(18) 0.70091(17) 0.86728(16) 0.0208(4) Uani d . . . 1.0 . .
H H13 0.710334 0.721604 0.924518 0.025 Uiso calc U . R 1.0 . .
C C14 0.57181(19) 0.74094(16) 0.85337(16) 0.0202(4) Uani d . . . 1.0 . .
C C15 0.48564(18) 0.71234(17) 0.76934(16) 0.0192(4) Uani d . . . 1.0 . .
C C16 0.38041(19) 0.72080(17) 0.74689(16) 0.0206(4) Uani d . . . 1.0 . .
H H16 0.364204 0.768847 0.785718 0.025 Uiso calc U . R 1.0 . .
C C17 0.30171(18) 0.66039(18) 0.66973(16) 0.0203(4) Uani d . . . 1.0 . .
C C18 0.31835(18) 0.58374(17) 0.60753(15) 0.0197(4) Uani d . . . 1.0 . .
C C19 0.24926(18) 0.49758(18) 0.54064(15) 0.0201(4) Uani d . . . 1.0 . .
H H19 0.176852 0.493069 0.518499 0.024 Uiso calc U . R 1.0 . .
C C20 0.28561(19) 0.41913(18) 0.50663(15) 0.0208(4) Uani d . . . 1.0 . .
C C21 0.53797(19) 0.17492(17) 0.63336(16) 0.0220(5) Uani d . . . 1.0 . .
C C22 0.4624(2) 0.08518(18) 0.58569(17) 0.0258(5) Uani d . . . 1.0 . .
H H22 0.446857 0.064269 0.522042 0.031 Uiso calc U . R 1.0 . .
C C23 0.4102(2) 0.02676(19) 0.63252(19) 0.0307(6) Uani d . . . 1.0 . .
H H23 0.360426 -0.035845 0.600681 0.037 Uiso calc U . R 1.0 . .
C C24 0.4289(2) 0.0577(2) 0.72507(19) 0.0281(5) Uani d . . . 1.0 . .
C C25 0.5051(2) 0.1474(2) 0.77096(18) 0.0311(6) Uani d . . . 1.0 . .
H H25 0.519523 0.169115 0.834378 0.037 Uiso calc U . R 1.0 . .
C C26 0.5602(2) 0.2057(2) 0.72647(17) 0.0297(6) Uani d . . . 1.0 . .
H H26 0.612902 0.266329 0.759094 0.036 Uiso calc U . R 1.0 . .
C C27 0.3705(3) -0.0041(2) 0.7758(2) 0.0420(7) Uani d . . . 1.0 . .
H H27A 0.3099 -0.055895 0.732494 0.063 Uiso calc U . R 1.0 . .
H H27B 0.346405 0.039506 0.814974 0.063 Uiso calc U . R 1.0 . .
H H27C 0.416971 -0.036196 0.812983 0.063 Uiso calc U . R 1.0 . .
C C28 0.92145(17) 0.69643(17) 0.89961(15) 0.0186(4) Uani d . . . 1.0 . .
C C29 0.94205(19) 0.77642(18) 0.97152(16) 0.0218(4) Uani d . . . 1.0 . .
H H29 0.910312 0.768625 1.017629 0.026 Uiso calc U . R 1.0 . .
C C30 1.0099(2) 0.86797(19) 0.97473(17) 0.0249(5) Uani d . . . 1.0 . .
H H30 1.026304 0.922709 1.024435 0.03 Uiso calc U . R 1.0 . .
C C31 1.0543(2) 0.88041(19) 0.90564(18) 0.0257(5) Uani d . . . 1.0 . .
C C32 1.0314(2) 0.7996(2) 0.83405(17) 0.0256(5) Uani d . . . 1.0 . .
H H32 1.061216 0.807876 0.786796 0.031 Uiso calc U . R 1.0 . .
C C33 0.96581(19) 0.70705(19) 0.83060(16) 0.0227(5) Uani d . . . 1.0 . .
H H33 0.951295 0.651698 0.781924 0.027 Uiso calc U . R 1.0 . .
C C34 1.1258(2) 0.9808(2) 0.9081(2) 0.0367(6) Uani d . . . 1.0 . .
H H34A 1.179218 0.97017 0.880684 0.055 Uiso calc U . R 1.0 . .
H H34B 1.159819 1.017965 0.971187 0.055 Uiso calc U . R 1.0 . .
H H34C 1.084659 1.019511 0.874172 0.055 Uiso calc U . R 1.0 . .
C C35 0.45706(17) 0.78847(17) 0.96900(14) 0.0176(4) Uani d . . . 1.0 . .
C C36 0.39687(19) 0.85402(17) 0.97561(15) 0.0202(4) Uani d . . . 1.0 . .
H H36 0.41661 0.919123 0.963711 0.024 Uiso calc U . R 1.0 . .
C C37 0.30703(19) 0.82298(19) 0.99997(16) 0.0227(5) Uani d . . . 1.0 . .
H H37 0.265301 0.867454 1.004721 0.027 Uiso calc U . R 1.0 . .
C C38 0.27737(19) 0.72770(19) 1.01748(16) 0.0216(4) Uani d . . . 1.0 . .
C C39 0.33925(19) 0.66299(18) 1.00999(16) 0.0222(5) Uani d . . . 1.0 . .
H H39 0.319471 0.597758 1.021629 0.027 Uiso calc U . R 1.0 . .
C C40 0.42937(19) 0.69251(17) 0.98577(15) 0.0206(4) Uani d . . . 1.0 . .
H H40 0.471188 0.648168 0.980766 0.025 Uiso calc U . R 1.0 . .
C C41 0.1805(2) 0.6956(2) 1.0439(2) 0.0317(6) Uani d . . . 1.0 . .
H H41A 0.152094 0.752855 1.053051 0.048 Uiso calc U . R 1.0 . .
H H41B 0.197817 0.671601 1.100266 0.048 Uiso calc U . R 1.0 . .
H H41C 0.128096 0.641345 0.995668 0.048 Uiso calc U . R 1.0 . .
C C42 0.11339(17) 0.57158(17) 0.69462(15) 0.0169(4) Uani d . . . 1.0 . .
C C43 0.03188(18) 0.49239(19) 0.63676(15) 0.0217(4) Uani d . . . 1.0 . .
H H43 0.006767 0.492016 0.574055 0.026 Uiso calc U . R 1.0 . .
C C44 -0.0131(2) 0.4135(2) 0.67055(17) 0.0260(5) Uani d . . . 1.0 . .
H H44 -0.070075 0.359725 0.63095 0.031 Uiso calc U . R 1.0 . .
C C45 0.0245(2) 0.41237(19) 0.76211(17) 0.0233(5) Uani d . . . 1.0 . .
C C46 0.1061(2) 0.4936(2) 0.81947(16) 0.0254(5) Uani d . . . 1.0 . .
H H46 0.131536 0.49415 0.882177 0.03 Uiso calc U . R 1.0 . .
C C47 0.1505(2) 0.57315(19) 0.78691(16) 0.0238(5) Uani d . . . 1.0 . .
H H47 0.205618 0.628346 0.826764 0.029 Uiso calc U . R 1.0 . .
C C48 -0.0210(2) 0.3248(2) 0.7979(2) 0.0343(6) Uani d . . . 1.0 . .
H H48A 0.015759 0.273522 0.79146 0.051 Uiso calc U . R 1.0 . .
H H48B -0.095548 0.29628 0.763551 0.051 Uiso calc U . R 1.0 . .
H H48C -0.012848 0.347499 0.862058 0.051 Uiso calc U . R 1.0 . .
C C49 0.1516(6) 0.2287(5) 0.4907(5) 0.0231(13) Uani d U P DG 0.58(2) A 1
C C50 0.0686(6) 0.2378(5) 0.5220(5) 0.0219(11) Uani d U P G 0.58(2) A 1
H H50 0.034564 0.287722 0.507295 0.026 Uiso calc U P R 0.58(2) A 1
C C51 0.0353(7) 0.1737(6) 0.5747(5) 0.0327(14) Uani d U P G 0.58(2) A 1
H H51 -0.02144 0.179888 0.596127 0.039 Uiso calc U P R 0.58(2) A 1
C C52 0.0851(6) 0.1006(6) 0.5962(5) 0.0387(17) Uani d U P G 0.58(2) A 1
C C53 0.1681(5) 0.0915(6) 0.5649(8) 0.0425(17) Uani d U P G 0.58(2) A 1
H H53 0.20209 0.04156 0.579573 0.051 Uiso calc U P R 0.58(2) A 1
C C54 0.2014(5) 0.1556(6) 0.5121(7) 0.0371(15) Uani d U P G 0.58(2) A 1
H H54 0.258096 0.149393 0.49074 0.045 Uiso calc U P R 0.58(2) A 1
C C55 0.0527(12) 0.0298(11) 0.6558(10) 0.057(3) Uani d U P . 0.58(2) A 1
H H55A -0.006334 0.044322 0.672905 0.086 Uiso calc U P R 0.58(2) A 1
H H55B 0.031828 -0.040042 0.622064 0.086 Uiso calc U P R 0.58(2) A 1
H H55C 0.111945 0.039783 0.710587 0.086 Uiso calc U P R 0.58(2) A 1
C C49A 0.1533(9) 0.2243(7) 0.4847(6) 0.0275(19) Uani d U P DG 0.42(2) A 2
C C50A 0.0845(10) 0.2343(7) 0.5332(8) 0.0304(18) Uani d U P G 0.42(2) A 2
H H50A 0.055314 0.289456 0.532342 0.036 Uiso calc U P R 0.42(2) A 2
C C51A 0.0583(10) 0.1636(8) 0.5830(7) 0.0327(18) Uani d U P G 0.42(2) A 2
H H51A 0.011202 0.170452 0.616159 0.039 Uiso calc U P R 0.42(2) A 2
C C52A 0.1009(8) 0.0830(7) 0.5843(6) 0.039(2) Uani d U P G 0.42(2) A 2
C C53A 0.1698(7) 0.0730(7) 0.5358(9) 0.0411(19) Uani d U P G 0.42(2) A 2
H H53A 0.198965 0.017858 0.536715 0.049 Uiso calc U P R 0.42(2) A 2
C C54A 0.1960(7) 0.1437(7) 0.4860(8) 0.0294(16) Uani d U P G 0.42(2) A 2
H H54A 0.243079 0.136861 0.452898 0.035 Uiso calc U P R 0.42(2) A 2
C C55A 0.0795(15) 0.0118(15) 0.6441(14) 0.062(4) Uani d U P . 0.42(2) A 2
H H55D 0.029554 0.029388 0.673057 0.093 Uiso calc U P R 0.42(2) A 2
H H55E 0.049835 -0.057038 0.607601 0.093 Uiso calc U P R 0.42(2) A 2
H H55F 0.144985 0.016584 0.690863 0.093 Uiso calc U P R 0.42(2) A 2
C C57 0.2841(2) 0.0196(2) 0.2232(2) 0.0312(7) Uani d U P D 0.828(3) B 1
H H57 0.315984 0.002614 0.175109 0.037 Uiso calc U P R 0.828(3) B 1
Cl Cl5 0.22097(10) -0.09289(8) 0.24738(11) 0.0635(5) Uani d U P D 0.828(3) B 1
Cl Cl6 0.19136(8) 0.08333(8) 0.18233(7) 0.0420(3) Uani d U P D 0.828(3) B 1
C C57A 0.2449(17) 0.0457(10) 0.2832(8) 0.054(4) Uani d U P D 0.172(3) B 2
H H57A 0.212242 0.096581 0.305748 0.065 Uiso calc U P R 0.172(3) B 2
Cl Cl5A 0.2157(9) -0.0619(6) 0.3269(9) 0.125(4) Uani d U P D 0.172(3) B 2
Cl Cl6A 0.2095(10) 0.0215(11) 0.1648(6) 0.142(4) Uani d U P D 0.172(3) B 2
C C56 0.6253(6) 0.6407(11) 0.1764(4) 0.0333(14) Uani d U P D 0.655(16) C 1
H H56 0.608832 0.706141 0.172682 0.04 Uiso calc U P R 0.655(16) C 1
Cl Cl2 0.67825(16) 0.60842(13) 0.09182(12) 0.0270(7) Uani d U P D 0.655(16) C 1
Cl Cl3 0.7136(3) 0.6507(6) 0.28384(16) 0.0821(15) Uani d U P D 0.655(16) C 1
C C56A 0.6121(11) 0.645(3) 0.1699(7) 0.051(4) Uani d U P D 0.345(16) C 2
H H56A 0.582342 0.700082 0.149625 0.061 Uiso calc U P R 0.345(16) C 2
Cl Cl2A 0.6847(8) 0.6173(9) 0.1012(7) 0.109(4) Uani d U P D 0.345(16) C 2
Cl Cl3A 0.6982(9) 0.6942(11) 0.2808(4) 0.116(3) Uani d U P D 0.345(16) C 2
Cl Cl1 0.50903(7) 0.54542(7) 0.16247(7) 0.0508(2) Uani d . . . 1.0 . .
Cl Cl4 0.38346(6) 0.09481(6) 0.32018(5) 0.03728(16) Uani d . . D 1.0 . .
O O1 0.56770(16) 0.20373(14) 0.48148(12) 0.0285(4) Uani d . . . 1.0 . .
O O2 0.71242(15) 0.28607(14) 0.62390(13) 0.0306(4) Uani d . . . 1.0 . .
O O3 0.89104(14) 0.50285(13) 0.87589(12) 0.0260(4) Uani d . . . 1.0 . .
O O4 0.80508(15) 0.58389(14) 0.97327(12) 0.0262(4) Uani d . . . 1.0 . .
O O5 0.66027(15) 0.83113(16) 1.02321(13) 0.0337(4) Uani d . . . 1.0 . .
O O6 0.57663(15) 0.92389(13) 0.91684(14) 0.0293(4) Uani d . . . 1.0 . .
O O7 0.18323(14) 0.76571(13) 0.71001(12) 0.0264(4) Uani d . . . 1.0 . .
O O8 0.12091(13) 0.65314(13) 0.55664(11) 0.0223(3) Uani d . . . 1.0 . .
O O9 0.10204(15) 0.34881(14) 0.38607(12) 0.0273(4) Uani d . . . 1.0 . .
O O10 0.24303(15) 0.27211(17) 0.36863(13) 0.0372(5) Uani d . . . 1.0 . .
O O11 0.8128(8) 0.1659(7) 0.5199(7) 0.044(2) Uani d U P . 0.25 . .
H H11A 0.879273 0.175159 0.518421 0.066 Uiso d U P R 0.25 . .
H H11B 0.80513 0.219641 0.553592 0.066 Uiso d U P R 0.25 . .
S S1 0.60270(5) 0.25236(4) 0.57544(4) 0.02190(12) Uani d . . . 1.0 . .
S S2 0.84058(4) 0.57827(4) 0.89496(4) 0.01797(11) Uani d . . . 1.0 . .
S S3 0.57546(5) 0.83111(4) 0.94602(4) 0.02102(12) Uani d . . . 1.0 . .
S S4 0.17252(4) 0.67126(4) 0.65270(4) 0.01820(11) Uani d . . . 1.0 . .
S S5 0.19055(5) 0.31381(5) 0.42510(4) 0.02273(12) Uani d . . D 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C9 . 1.373(3) ?
C1 C2 . 1.412(3) ?
C1 C5 . 1.415(3) ?
C2 C12 . 1.377(3) ?
C2 C3 . 1.405(3) ?
C3 C15 . 1.377(3) ?
C3 C4 . 1.397(3) ?
C4 C18 . 1.376(3) ?
C4 C5 . 1.402(3) ?
C5 C6 . 1.377(3) ?
C6 C7 . 1.436(3) ?
C6 C20 . 1.453(3) ?
C7 C8 . 1.410(3) ?
C7 H7 . 0.95 ?
C8 C9 . 1.446(3) ?
C8 S1 . 1.794(2) ?
C9 C10 . 1.451(3) ?
C10 C11 . 1.400(3) ?
C10 H10 . 0.95 ?
C11 C12 . 1.448(3) ?
C11 S2 . 1.781(2) ?
C12 C13 . 1.440(3) ?
C13 C14 . 1.396(3) ?
C13 H13 . 0.95 ?
C14 C15 . 1.448(3) ?
C14 S3 . 1.768(2) ?
C15 C16 . 1.438(3) ?
C16 C17 . 1.392(3) ?
C16 H16 . 0.95 ?
C17 C18 . 1.448(3) ?
C17 S4 . 1.778(2) ?
C18 C19 . 1.427(3) ?
C19 C20 . 1.407(3) ?
C19 H19 . 0.95 ?
C20 S5 . 1.788(2) ?
C21 C26 . 1.391(3) ?
C21 C22 . 1.391(3) ?
C21 S1 . 1.755(3) ?
C22 C23 . 1.386(4) ?
C22 H22 . 0.95 ?
C23 C24 . 1.390(4) ?
C23 H23 . 0.95 ?
C24 C25 . 1.388(4) ?
C24 C27 . 1.504(4) ?
C25 C26 . 1.379(4) ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 C29 . 1.390(3) ?
C28 C33 . 1.393(3) ?
C28 S2 . 1.750(2) ?
C29 C30 . 1.389(3) ?
C29 H29 . 0.95 ?
C30 C31 . 1.397(4) ?
C30 H30 . 0.95 ?
C31 C32 . 1.388(4) ?
C31 C34 . 1.510(4) ?
C32 C33 . 1.385(4) ?
C32 H32 . 0.95 ?
C33 H33 . 0.95 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 C36 . 1.385(3) ?
C35 C40 . 1.393(3) ?
C35 S3 . 1.760(2) ?
C36 C37 . 1.391(3) ?
C36 H36 . 0.95 ?
C37 C38 . 1.392(3) ?
C37 H37 . 0.95 ?
C38 C39 . 1.396(3) ?
C38 C41 . 1.499(4) ?
C39 C40 . 1.391(3) ?
C39 H39 . 0.95 ?
C40 H40 . 0.95 ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 C43 . 1.381(3) ?
C42 C47 . 1.395(3) ?
C42 S4 . 1.755(2) ?
C43 C44 . 1.385(3) ?
C43 H43 . 0.95 ?
C44 C45 . 1.394(3) ?
C44 H44 . 0.95 ?
C45 C46 . 1.395(4) ?
C45 C48 . 1.499(4) ?
C46 C47 . 1.377(4) ?
C46 H46 . 0.95 ?
C47 H47 . 0.95 ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C49 C50 . 1.39 ?
C49 C54 . 1.39 ?
C49 S5 . 1.768(4) ?
C50 C51 . 1.39 ?
C50 H50 . 0.95 ?
C51 C52 . 1.39 ?
C51 H51 . 0.95 ?
C52 C53 . 1.39 ?
C52 C55 . 1.532(13) ?
C53 C54 . 1.39 ?
C53 H53 . 0.95 ?
C54 H54 . 0.95 ?
C55 H55A . 0.98 ?
C55 H55B . 0.98 ?
C55 H55C . 0.98 ?
C49A C50A . 1.39 ?
C49A C54A . 1.39 ?
C49A S5 . 1.735(5) ?
C50A C51A . 1.39 ?
C50A H50A . 0.95 ?
C51A C52A . 1.39 ?
C51A H51A . 0.95 ?
C52A C53A . 1.39 ?
C52A C55A . 1.498(19) ?
C53A C54A . 1.39 ?
C53A H53A . 0.95 ?
C54A H54A . 0.95 ?
C55A H55D . 0.98 ?
C55A H55E . 0.98 ?
C55A H55F . 0.98 ?
C57 Cl4 . 1.749(3) ?
C57 Cl6 . 1.760(3) ?
C57 Cl5 . 1.762(3) ?
C57 H57 . 1.0 ?
C57A Cl6A . 1.751(8) ?
C57A Cl5A . 1.752(8) ?
C57A Cl4 . 1.78(2) ?
C57A H57A . 1.0 ?
C56 Cl2 . 1.736(5) ?
C56 Cl3 . 1.759(6) ?
C56 Cl1 . 1.775(11) ?
C56 H56 . 1.0 ?
C56A Cl1 . 1.72(3) ?
C56A Cl2A . 1.726(8) ?
C56A Cl3A . 1.754(9) ?
C56A H56A . 1.0 ?
O1 S1 . 1.4320(18) ?
O2 S1 . 1.430(2) ?
O3 S2 . 1.4339(18) ?
O4 S2 . 1.4418(18) ?
O5 S3 . 1.439(2) ?
O6 S3 . 1.4362(19) ?
O7 S4 . 1.4428(18) ?
O8 S4 . 1.4398(17) ?
O9 S5 . 1.4378(19) ?
O10 S5 . 1.433(2) ?
O11 H11A . 0.9046 ?
O11 H11B . 0.9014 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C9 C1 C2 . . 124.2(2) ?
C9 C1 C5 . . 124.3(2) ?
C2 C1 C5 . . 107.1(2) ?
C12 C2 C3 . . 123.9(2) ?
C12 C2 C1 . . 123.2(2) ?
C3 C2 C1 . . 108.3(2) ?
C15 C3 C4 . . 123.5(2) ?
C15 C3 C2 . . 123.9(2) ?
C4 C3 C2 . . 108.1(2) ?
C18 C4 C3 . . 124.6(2) ?
C18 C4 C5 . . 123.0(2) ?
C3 C4 C5 . . 108.3(2) ?
C6 C5 C4 . . 125.1(2) ?
C6 C5 C1 . . 123.2(2) ?
C4 C5 C1 . . 108.2(2) ?
C5 C6 C7 . . 114.5(2) ?
C5 C6 C20 . . 111.8(2) ?
C7 C6 C20 . . 133.2(2) ?
C8 C7 C6 . . 121.0(2) ?
C8 C7 H7 . . 119.5 ?
C6 C7 H7 . . 119.5 ?
C7 C8 C9 . . 123.3(2) ?
C7 C8 S1 . . 115.99(17) ?
C9 C8 S1 . . 120.45(18) ?
C1 C9 C8 . . 112.5(2) ?
C1 C9 C10 . . 113.8(2) ?
C8 C9 C10 . . 133.2(2) ?
C11 C10 C9 . . 120.7(2) ?
C11 C10 H10 . . 119.7 ?
C9 C10 H10 . . 119.7 ?
C10 C11 C12 . . 123.4(2) ?
C10 C11 S2 . . 117.19(18) ?
C12 C11 S2 . . 119.34(17) ?
C2 C12 C13 . . 114.0(2) ?
C2 C12 C11 . . 113.0(2) ?
C13 C12 C11 . . 132.2(2) ?
C14 C13 C12 . . 121.4(2) ?
C14 C13 H13 . . 119.3 ?
C12 C13 H13 . . 119.3 ?
C13 C14 C15 . . 123.4(2) ?
C13 C14 S3 . . 115.42(18) ?
C15 C14 S3 . . 121.22(18) ?
C3 C15 C16 . . 113.5(2) ?
C3 C15 C14 . . 112.7(2) ?
C16 C15 C14 . . 132.8(2) ?
C17 C16 C15 . . 121.7(2) ?
C17 C16 H16 . . 119.2 ?
C15 C16 H16 . . 119.2 ?
C16 C17 C18 . . 123.2(2) ?
C16 C17 S4 . . 117.83(18) ?
C18 C17 S4 . . 118.79(17) ?
C4 C18 C19 . . 114.3(2) ?
C4 C18 C17 . . 112.0(2) ?
C19 C18 C17 . . 133.2(2) ?
C20 C19 C18 . . 121.7(2) ?
C20 C19 H19 . . 119.2 ?
C18 C19 H19 . . 119.2 ?
C19 C20 C6 . . 122.8(2) ?
C19 C20 S5 . . 117.33(18) ?
C6 C20 S5 . . 119.82(18) ?
C26 C21 C22 . . 120.5(2) ?
C26 C21 S1 . . 119.51(19) ?
C22 C21 S1 . . 119.99(19) ?
C23 C22 C21 . . 118.9(2) ?
C23 C22 H22 . . 120.5 ?
C21 C22 H22 . . 120.5 ?
C22 C23 C24 . . 121.5(2) ?
C22 C23 H23 . . 119.3 ?
C24 C23 H23 . . 119.3 ?
C25 C24 C23 . . 118.3(2) ?
C25 C24 C27 . . 120.0(3) ?
C23 C24 C27 . . 121.7(3) ?
C26 C25 C24 . . 121.4(2) ?
C26 C25 H25 . . 119.3 ?
C24 C25 H25 . . 119.3 ?
C25 C26 C21 . . 119.4(2) ?
C25 C26 H26 . . 120.3 ?
C21 C26 H26 . . 120.3 ?
C24 C27 H27A . . 109.5 ?
C24 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C24 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C29 C28 C33 . . 121.4(2) ?
C29 C28 S2 . . 120.43(18) ?
C33 C28 S2 . . 118.19(18) ?
C30 C29 C28 . . 118.8(2) ?
C30 C29 H29 . . 120.6 ?
C28 C29 H29 . . 120.6 ?
C29 C30 C31 . . 120.7(2) ?
C29 C30 H30 . . 119.7 ?
C31 C30 H30 . . 119.7 ?
C32 C31 C30 . . 119.3(2) ?
C32 C31 C34 . . 120.1(2) ?
C30 C31 C34 . . 120.5(2) ?
C33 C32 C31 . . 120.9(2) ?
C33 C32 H32 . . 119.6 ?
C31 C32 H32 . . 119.6 ?
C32 C33 C28 . . 118.9(2) ?
C32 C33 H33 . . 120.5 ?
C28 C33 H33 . . 120.5 ?
C31 C34 H34A . . 109.5 ?
C31 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C31 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C36 C35 C40 . . 121.5(2) ?
C36 C35 S3 . . 118.75(18) ?
C40 C35 S3 . . 119.60(17) ?
C35 C36 C37 . . 118.9(2) ?
C35 C36 H36 . . 120.5 ?
C37 C36 H36 . . 120.5 ?
C36 C37 C38 . . 121.0(2) ?
C36 C37 H37 . . 119.5 ?
C38 C37 H37 . . 119.5 ?
C37 C38 C39 . . 118.9(2) ?
C37 C38 C41 . . 120.3(2) ?
C39 C38 C41 . . 120.8(2) ?
C40 C39 C38 . . 121.0(2) ?
C40 C39 H39 . . 119.5 ?
C38 C39 H39 . . 119.5 ?
C39 C40 C35 . . 118.6(2) ?
C39 C40 H40 . . 120.7 ?
C35 C40 H40 . . 120.7 ?
C38 C41 H41A . . 109.5 ?
C38 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C38 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C43 C42 C47 . . 120.6(2) ?
C43 C42 S4 . . 120.33(17) ?
C47 C42 S4 . . 119.07(18) ?
C42 C43 C44 . . 119.7(2) ?
C42 C43 H43 . . 120.1 ?
C44 C43 H43 . . 120.1 ?
C43 C44 C45 . . 120.6(2) ?
C43 C44 H44 . . 119.7 ?
C45 C44 H44 . . 119.7 ?
C44 C45 C46 . . 118.7(2) ?
C44 C45 C48 . . 120.6(2) ?
C46 C45 C48 . . 120.7(2) ?
C47 C46 C45 . . 121.2(2) ?
C47 C46 H46 . . 119.4 ?
C45 C46 H46 . . 119.4 ?
C46 C47 C42 . . 119.1(2) ?
C46 C47 H47 . . 120.4 ?
C42 C47 H47 . . 120.4 ?
C45 C48 H48A . . 109.5 ?
C45 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C45 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C50 C49 C54 . . 120.0 ?
C50 C49 S5 . . 117.4(4) ?
C54 C49 S5 . . 122.6(4) ?
C51 C50 C49 . . 120.0 ?
C51 C50 H50 . . 120.0 ?
C49 C50 H50 . . 120.0 ?
C50 C51 C52 . . 120.0 ?
C50 C51 H51 . . 120.0 ?
C52 C51 H51 . . 120.0 ?
C53 C52 C51 . . 120.0 ?
C53 C52 C55 . . 118.1(6) ?
C51 C52 C55 . . 121.9(6) ?
C54 C53 C52 . . 120.0 ?
C54 C53 H53 . . 120.0 ?
C52 C53 H53 . . 120.0 ?
C53 C54 C49 . . 120.0 ?
C53 C54 H54 . . 120.0 ?
C49 C54 H54 . . 120.0 ?
C52 C55 H55A . . 109.5 ?
C52 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
C52 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
C50A C49A C54A . . 120.0 ?
C50A C49A S5 . . 120.8(6) ?
C54A C49A S5 . . 119.1(6) ?
C49A C50A C51A . . 120.0 ?
C49A C50A H50A . . 120.0 ?
C51A C50A H50A . . 120.0 ?
C50A C51A C52A . . 120.0 ?
C50A C51A H51A . . 120.0 ?
C52A C51A H51A . . 120.0 ?
C53A C52A C51A . . 120.0 ?
C53A C52A C55A . . 120.1(8) ?
C51A C52A C55A . . 119.7(8) ?
C52A C53A C54A . . 120.0 ?
C52A C53A H53A . . 120.0 ?
C54A C53A H53A . . 120.0 ?
C53A C54A C49A . . 120.0 ?
C53A C54A H54A . . 120.0 ?
C49A C54A H54A . . 120.0 ?
C52A C55A H55D . . 109.5 ?
C52A C55A H55E . . 109.5 ?
H55D C55A H55E . . 109.5 ?
C52A C55A H55F . . 109.5 ?
H55D C55A H55F . . 109.5 ?
H55E C55A H55F . . 109.5 ?
Cl4 C57 Cl6 . . 110.85(17) ?
Cl4 C57 Cl5 . . 110.26(18) ?
Cl6 C57 Cl5 . . 109.39(18) ?
Cl4 C57 H57 . . 108.8 ?
Cl6 C57 H57 . . 108.8 ?
Cl5 C57 H57 . . 108.8 ?
Cl6A C57A Cl5A . . 114.0(9) ?
Cl6A C57A Cl4 . . 104.3(10) ?
Cl5A C57A Cl4 . . 107.2(10) ?
Cl6A C57A H57A . . 110.4 ?
Cl5A C57A H57A . . 110.4 ?
Cl4 C57A H57A . . 110.4 ?
Cl2 C56 Cl3 . . 110.5(4) ?
Cl2 C56 Cl1 . . 109.5(5) ?
Cl3 C56 Cl1 . . 107.9(6) ?
Cl2 C56 H56 . . 109.7 ?
Cl3 C56 H56 . . 109.7 ?
Cl1 C56 H56 . . 109.7 ?
Cl1 C56A Cl2A . . 113.1(17) ?
Cl1 C56A Cl3A . . 113.0(15) ?
Cl2A C56A Cl3A . . 107.9(7) ?
Cl1 C56A H56A . . 107.5 ?
Cl2A C56A H56A . . 107.5 ?
Cl3A C56A H56A . . 107.5 ?
H11A O11 H11B . . 112.3 ?
O2 S1 O1 . . 119.47(12) ?
O2 S1 C21 . . 109.44(12) ?
O1 S1 C21 . . 108.82(12) ?
O2 S1 C8 . . 108.01(12) ?
O1 S1 C8 . . 107.51(11) ?
C21 S1 C8 . . 102.20(11) ?
O3 S2 O4 . . 119.30(11) ?
O3 S2 C28 . . 109.20(11) ?
O4 S2 C28 . . 108.87(11) ?
O3 S2 C11 . . 107.16(11) ?
O4 S2 C11 . . 107.19(11) ?
C28 S2 C11 . . 104.04(11) ?
O6 S3 O5 . . 117.99(13) ?
O6 S3 C35 . . 108.14(11) ?
O5 S3 C35 . . 108.25(11) ?
O6 S3 C14 . . 107.62(11) ?
O5 S3 C14 . . 107.96(12) ?
C35 S3 C14 . . 106.30(11) ?
O8 S4 O7 . . 119.49(11) ?
O8 S4 C42 . . 108.84(11) ?
O7 S4 C42 . . 109.62(11) ?
O8 S4 C17 . . 108.17(11) ?
O7 S4 C17 . . 106.16(11) ?
C42 S4 C17 . . 103.33(11) ?
O10 S5 O9 . . 120.34(12) ?
O10 S5 C49A . . 106.9(4) ?
O9 S5 C49A . . 108.8(4) ?
O10 S5 C49 . . 110.3(3) ?
O9 S5 C49 . . 107.3(3) ?
O10 S5 C20 . . 107.19(12) ?
O9 S5 C20 . . 106.22(11) ?
C49A S5 C20 . . 106.8(4) ?
C49 S5 C20 . . 104.3(3) ?

