# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_2019acc0014_r1_100k
_database_code_depnum_ccdc_archive 'CCDC 1922837'
_audit_update_record             
;
2019-06-13 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
_audit_creation_date             2019-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
light@soton.ac.uk
pecintas@unex.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H26 N2 O3 S4'
_chemical_formula_sum            'C34 H26 N2 O3 S4'
_chemical_formula_weight         638.81
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H24N2S2O3
_chemical_oxdiff_usercomment     XX
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.4820(4)
_cell_length_b                   12.8583(5)
_cell_length_c                   19.5132(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3131.82(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.0670
_cell_measurement_theta_min      2.0050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.18b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1328
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 4 5 0.0070
2 -4 -5 0.0070
5 2 4 0.0058
-5 -2 -4 0.0058
0 3 -5 0.0126
0 -3 5 0.0126

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by slow evaporation'
_exptl_crystal_size_max          0.028
_exptl_crystal_size_mid          0.016
_exptl_crystal_size_min          0.012
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9995 3.9959 4.9945 0.2355 -0.1978 0.0035
1.9995 -3.9959 -4.9945 -0.2355 0.1978 -0.0035
4.9959 1.9989 3.9977 0.0398 -0.0507 -0.3307
-4.9959 -1.9989 -3.9977 -0.0398 0.0507 0.3307
-0.0011 2.9981 -4.9945 0.1659 0.1804 0.0168
0.0011 -2.9981 4.9945 -0.1659 -0.1804 -0.0168

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50041
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.500
_diffrn_reflns_theta_min         2.087
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  44.00   0.50   13.00    --    5.00  28.00-152.00   50
  2  ω    -74.00 -48.00   0.50   13.00    --  -11.50 -28.00  46.00   52
  3  ω     -2.00  55.00   0.50   13.00    --  -11.50  28.00-152.00  114
  4  ω    -46.00  76.00   0.50   13.00    --  -11.50  57.00 -30.00  244
  5  ω    -99.00  -5.00   0.50   13.00    --  -11.50 -37.00-120.00  188
  6  ω    -13.00  74.00   0.50   13.00    --  -11.50  60.00 -90.00  174
  7  ω     -5.00  22.00   0.50   13.00    --  -11.50  60.00   0.00   54
  8  ω   -100.00  22.00   0.50   13.00    --  -11.50 -60.00   0.00  244
;
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 FRE-VHF'
_diffrn_measurement_device_type2 'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0127617000
_diffrn_orient_matrix_UB_12      0.0537452000
_diffrn_orient_matrix_UB_13      -0.0009585000
_diffrn_orient_matrix_UB_21      0.0167327000
_diffrn_orient_matrix_UB_22      0.0022964000
_diffrn_orient_matrix_UB_23      -0.0347461000
_diffrn_orient_matrix_UB_31      -0.0527683000
_diffrn_orient_matrix_UB_32      -0.0121931000
_diffrn_orient_matrix_UB_33      -0.0106788000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FR-E+ SuperBright'
_diffrn_source_voltage           45.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                6913
_reflns_number_total             7916
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 2452 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7916
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0237P)²+1.2693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0887
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34)
;
_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
S1 S 0.82429(6) 0.42102(7) 0.48530(4) 0.01580(18) Uani 1 1 d . . . . .
S2 S 0.72151(7) 0.62291(7) 0.50436(4) 0.01690(18) Uani 1 1 d . . . . .
S3 S 0.53569(7) 0.53792(7) 0.59230(4) 0.0210(2) Uani 1 1 d . . . . .
S4 S 1.01982(8) 0.28172(8) 0.68333(5) 0.0294(2) Uani 1 1 d . . . . .
O1 O 0.62330(18) 0.4681(2) 0.35590(12) 0.0226(6) Uani 1 1 d . . . . .
O2 O 0.75770(19) 0.54983(19) 0.64832(12) 0.0203(5) Uani 1 1 d . . . . .
O3 O 0.89500(19) 0.27782(19) 0.57447(13) 0.0214(6) Uani 1 1 d . . . . .
N1 N 0.5917(2) 0.4734(2) 0.47150(14) 0.0173(6) Uani 1 1 d . . . . .
N2 N 0.8767(2) 0.4192(2) 0.64759(14) 0.0180(6) Uani 1 1 d . . . . .
C1 C 0.8500(3) 0.5153(3) 0.32339(19) 0.0265(9) Uani 1 1 d . . . . .
H1 H 0.803127 0.459536 0.312516 0.032 Uiso 1 1 calc R . . . .
C2 C 0.9290(3) 0.5452(4) 0.27756(19) 0.0321(10) Uani 1 1 d . . . . .
H2 H 0.936285 0.509200 0.235291 0.039 Uiso 1 1 calc R . . . .
C3 C 0.9971(3) 0.6264(4) 0.2925(2) 0.0348(10) Uani 1 1 d . . . . .
H3 H 1.050392 0.646665 0.260478 0.042 Uiso 1 1 calc R . . . .
C4 C 0.9878(3) 0.6784(3) 0.3541(2) 0.0315(9) Uani 1 1 d . . . . .
H4 H 1.034534 0.734510 0.364511 0.038 Uiso 1 1 calc R . . . .
C5 C 0.9097(3) 0.6483(3) 0.4008(2) 0.0256(9) Uani 1 1 d . . . . .
H5 H 0.904009 0.683272 0.443524 0.031 Uiso 1 1 calc R . . . .
C6 C 0.8399(3) 0.5676(3) 0.38548(17) 0.0182(7) Uani 1 1 d . . . . .
C7 C 0.7607(3) 0.5300(3) 0.43817(17) 0.0157(7) Uani 1 1 d . . . . .
C8 C 0.6516(3) 0.4877(3) 0.41402(18) 0.0174(7) Uani 1 1 d . . . . .
C9 C 0.6432(3) 0.5099(3) 0.53375(16) 0.0143(7) Uani 1 1 d . . . . .
C10 C 0.7292(3) 0.4258(3) 0.55787(17) 0.0159(7) Uani 1 1 d . . . . .
C11 C 0.4453(3) 0.4496(3) 0.54780(19) 0.0234(8) Uani 1 1 d . . . . .
H11A H 0.453214 0.378016 0.565828 0.028 Uiso 1 1 calc R . . . .
H11B H 0.369987 0.471801 0.554174 0.028 Uiso 1 1 calc R . . . .
C12 C 0.4757(3) 0.4532(3) 0.47169(17) 0.0179(7) Uani 1 1 d . . . . .
H12 H 0.462428 0.383219 0.451070 0.022 Uiso 1 1 calc R . . . .
C13 C 0.4128(3) 0.5338(3) 0.43147(18) 0.0182(7) Uani 1 1 d . . . . .
C14 C 0.4413(3) 0.6382(3) 0.42902(18) 0.0200(8) Uani 1 1 d . . . . .
H14 H 0.504157 0.661378 0.451793 0.024 Uiso 1 1 calc R . . . .
C15 C 0.3782(3) 0.7087(3) 0.39348(19) 0.0218(8) Uani 1 1 d . . . . .
H15 H 0.398149 0.779938 0.391637 0.026 Uiso 1 1 calc R . . . .
C16 C 0.2859(3) 0.6750(3) 0.3606(2) 0.0242(8) Uani 1 1 d . . . . .
H16 H 0.242031 0.723476 0.336866 0.029 Uiso 1 1 calc R . . . .
C17 C 0.2576(3) 0.5711(3) 0.3622(2) 0.0262(9) Uani 1 1 d . . . . .
H17 H 0.195235 0.547904 0.338910 0.031 Uiso 1 1 calc R . . . .
C18 C 0.3205(3) 0.5013(3) 0.39794(19) 0.0224(8) Uani 1 1 d . . . . .
H18 H 0.300335 0.430047 0.399602 0.027 Uiso 1 1 calc R . . . .
C19 C 0.6757(3) 0.3219(3) 0.57174(18) 0.0174(7) Uani 1 1 d . . . . .
C20 C 0.6522(3) 0.2525(3) 0.51930(19) 0.0200(8) Uani 1 1 d . . . . .
H20 H 0.672950 0.268349 0.473626 0.024 Uiso 1 1 calc R . . . .
C21 C 0.5990(3) 0.1607(3) 0.5331(2) 0.0240(8) Uani 1 1 d . . . . .
H21 H 0.582861 0.114187 0.496737 0.029 Uiso 1 1 calc R . . . .
C22 C 0.5690(3) 0.1358(3) 0.5994(2) 0.0285(9) Uani 1 1 d . . . . .
H22 H 0.532552 0.072474 0.608603 0.034 Uiso 1 1 calc R . . . .
C23 C 0.5925(3) 0.2038(3) 0.6520(2) 0.0249(8) Uani 1 1 d . . . . .
H23 H 0.572267 0.186893 0.697641 0.030 Uiso 1 1 calc R . . . .
C24 C 0.6455(3) 0.2966(3) 0.63891(19) 0.0210(8) Uani 1 1 d . . . . .
H24 H 0.661316 0.343034 0.675427 0.025 Uiso 1 1 calc R . . . .
C25 C 0.7871(3) 0.4704(3) 0.62116(17) 0.0165(7) Uani 1 1 d . . . . .
C26 C 0.9396(3) 0.4699(3) 0.70250(18) 0.0237(8) Uani 1 1 d . . . . .
H26 H 0.891138 0.514005 0.731131 0.028 Uiso 1 1 calc R . . . .
C27 C 0.9824(3) 0.3800(3) 0.74561(19) 0.0296(9) Uani 1 1 d . . . . .
H27A H 0.926484 0.353392 0.777052 0.036 Uiso 1 1 calc R . . . .
H27B H 1.045243 0.402070 0.772914 0.036 Uiso 1 1 calc R . . . .
C28 C 0.9205(3) 0.3243(3) 0.62572(18) 0.0177(7) Uani 1 1 d . . . . .
C29 C 1.0282(3) 0.5362(3) 0.6734(2) 0.0267(8) Uani 1 1 d . . . . .
C30 C 1.1000(4) 0.5838(3) 0.7188(3) 0.0446(12) Uani 1 1 d . . . . .
H30 H 1.090210 0.576364 0.766805 0.054 Uiso 1 1 calc R . . . .
C31 C 1.1843(5) 0.6411(4) 0.6942(3) 0.0640(18) Uani 1 1 d . . . . .
H31 H 1.232903 0.672417 0.725480 0.077 Uiso 1 1 calc R . . . .
C32 C 1.1995(4) 0.6538(4) 0.6250(4) 0.0611(17) Uani 1 1 d . . . . .
H32 H 1.258467 0.693389 0.608748 0.073 Uiso 1 1 calc R . . . .
C33 C 1.1293(3) 0.6092(3) 0.5792(3) 0.0421(12) Uani 1 1 d . . . . .
H33 H 1.139395 0.617840 0.531315 0.051 Uiso 1 1 calc R . . . .
C34 C 1.0437(3) 0.5517(3) 0.6038(2) 0.0274(9) Uani 1 1 d . . . . .
H34 H 0.994492 0.522104 0.572156 0.033 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C7 1.854(3) . ?
S1 C10 1.849(3) . ?
S2 C7 1.827(3) . ?
S2 C9 1.842(4) . ?
S3 C9 1.799(3) . ?
S3 C11 1.822(4) . ?
S4 C27 1.814(4) . ?
S4 C28 1.761(4) . ?
O1 C8 1.214(4) . ?
O2 C25 1.207(4) . ?
O3 C28 1.208(4) . ?
N1 C8 1.361(4) . ?
N1 C9 1.452(4) . ?
N1 C12 1.471(4) . ?
N2 C25 1.397(4) . ?
N2 C26 1.480(4) . ?
N2 C28 1.403(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(5) . ?
C1 C6 1.392(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(5) . ?
C6 C7 1.506(5) . ?
C7 C8 1.540(5) . ?
C9 C10 1.594(5) . ?
C10 C19 1.519(5) . ?
C10 C25 1.541(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.534(5) . ?
C12 H12 1.0000 . ?
C12 C13 1.519(5) . ?
C13 C14 1.389(5) . ?
C13 C18 1.390(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(5) . ?
C19 C24 1.402(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(5) . ?
C24 H24 0.9500 . ?
C26 H26 1.0000 . ?
C26 C27 1.526(5) . ?
C26 C29 1.508(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C29 C30 1.401(5) . ?
C29 C34 1.386(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.371(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.373(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(6) . ?
C34 H34 0.9500 . ?

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
C10 S1 C7 94.58(15) . . ?
C7 S2 C9 81.14(15) . . ?
C9 S3 C11 91.99(16) . . ?
C28 S4 C27 91.69(17) . . ?
C8 N1 C9 113.7(3) . . ?
C8 N1 C12 124.5(3) . . ?
C9 N1 C12 119.4(3) . . ?
C25 N2 C26 119.0(3) . . ?
C25 N2 C28 127.6(3) . . ?
C28 N2 C26 113.4(3) . . ?
C2 C1 H1 120.2 . . ?
C2 C1 C6 119.5(4) . . ?
C6 C1 H1 120.2 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C7 119.9(3) . . ?
C5 C6 C1 119.5(3) . . ?
C5 C6 C7 120.4(3) . . ?
S2 C7 S1 104.96(16) . . ?
C6 C7 S1 107.5(2) . . ?
C6 C7 S2 116.6(2) . . ?
C6 C7 C8 119.0(3) . . ?
C8 C7 S1 105.3(2) . . ?
C8 C7 S2 102.1(2) . . ?
O1 C8 N1 125.6(3) . . ?
O1 C8 C7 128.1(3) . . ?
N1 C8 C7 106.3(3) . . ?
S3 C9 S2 115.81(18) . . ?
N1 C9 S2 103.3(2) . . ?
N1 C9 S3 105.4(2) . . ?
N1 C9 C10 109.0(3) . . ?
C10 C9 S2 105.6(2) . . ?
C10 C9 S3 116.8(2) . . ?
C9 C10 S1 103.2(2) . . ?
C19 C10 S1 112.9(2) . . ?
C19 C10 C9 110.7(3) . . ?
C19 C10 C25 113.0(3) . . ?
C25 C10 S1 109.0(2) . . ?
C25 C10 C9 107.4(3) . . ?
S3 C11 H11A 110.4 . . ?
S3 C11 H11B 110.4 . . ?
H11A C11 H11B 108.6 . . ?
C12 C11 S3 106.8(2) . . ?
C12 C11 H11A 110.4 . . ?
C12 C11 H11B 110.4 . . ?
N1 C12 C11 104.6(3) . . ?
N1 C12 H12 108.7 . . ?
N1 C12 C13 112.8(3) . . ?
C11 C12 H12 108.7 . . ?
C13 C12 C11 113.2(3) . . ?
C13 C12 H12 108.7 . . ?
C14 C13 C12 123.0(3) . . ?
C14 C13 C18 119.2(3) . . ?
C18 C13 C12 117.8(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.9(4) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.7(3) . . ?
C18 C17 H17 120.2 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.8(4) . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C10 121.8(3) . . ?
C20 C19 C24 118.9(3) . . ?
C24 C19 C10 119.2(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.7(4) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(4) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
O2 C25 N2 118.7(3) . . ?
O2 C25 C10 121.6(3) . . ?
N2 C25 C10 119.7(3) . . ?
N2 C26 H26 109.5 . . ?
N2 C26 C27 104.5(3) . . ?
N2 C26 C29 111.4(3) . . ?
C27 C26 H26 109.5 . . ?
C29 C26 H26 109.5 . . ?
C29 C26 C27 112.3(3) . . ?
S4 C27 H27A 110.9 . . ?
S4 C27 H27B 110.9 . . ?
C26 C27 S4 104.4(2) . . ?
C26 C27 H27A 110.9 . . ?
C26 C27 H27B 110.9 . . ?
H27A C27 H27B 108.9 . . ?
O3 C28 S4 124.0(3) . . ?
O3 C28 N2 125.4(3) . . ?
N2 C28 S4 110.5(2) . . ?
C30 C29 C26 118.5(4) . . ?
C34 C29 C26 123.6(3) . . ?
C34 C29 C30 117.9(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(5) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.9(5) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.1(5) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.3(5) . . ?
C34 C33 H33 120.4 . . ?
C29 C34 H34 119.2 . . ?
C33 C34 C29 121.5(4) . . ?
C33 C34 H34 119.2 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder with silicon oil'
_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 2.556
_oxdiff_exptl_absorpt_empirical_full_min 0.547
