# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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. 
# 
#######################################################################

data_liuxl_63
_database_code_depnum_ccdc_archive 'CCDC 1969954'
loop_
_audit_author_name
_audit_author_address
Liu-a
;Qinghai University
China
;
_audit_update_record             
;
2019-12-04 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_audit_creation_date             2019-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H36 N2 O4 S'
_chemical_formula_sum            'C44 H36 N2 O4 S'
_chemical_formula_weight         688.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   13.9869(6)
_cell_length_b                   5.09616(15)
_cell_length_c                   24.4610(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.972(4)
_cell_angle_gamma                90
_cell_volume                     1684.38(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2173
_cell_measurement_temperature    293.50(10)
_cell_measurement_theta_max      69.5680
_cell_measurement_theta_min      9.4530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.248
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            5537
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         3.741
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.50(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     82.00 112.00   1.00    1.00    --  108.00-111.00 150.00   30
  2  ω     40.00 117.00   1.00    1.00    --  108.00 -63.00  30.00   77
  3  ω    141.00 171.00   1.00    1.00    --  108.00  12.00 120.00   30
  4  ω    139.00 178.00   1.00    1.00    --  108.00 111.00 150.00   39
  5  ω     92.00 146.00   1.00    1.00    --  108.00  38.00   0.00   54
  6  ω     86.00 166.00   1.00    1.00    --  108.00  38.00 -90.00   80
  7  ω     72.00 123.00   1.00    1.00    --   54.00  57.00-150.00   51
  8  ω     40.00  65.00   1.00    1.00    --   54.00  57.00-150.00   25
  9  ω     12.00  52.00   1.00    1.00    --    0.00  57.00 -90.00   40
 10  ω      8.00  55.00   1.00    1.00    --    0.00  57.00-150.00   47
 11  ω     36.00  62.00   1.00    1.00    --  108.00-111.00 150.00   26
 12  ω     42.00 130.00   1.00    1.00    --  108.00  12.00 120.00   88
 13  ω     28.00  70.00   1.00    1.00    --   54.00-125.00 -90.00   42
 14  ω     38.00  72.00   1.00    1.00    --   54.00-125.00-180.00   34
 15  ω     70.00 126.00   1.00    1.00    --  108.00 -63.00 -90.00   56
 16  ω     10.00 125.00   1.00    1.00    --   54.00  19.00-180.00  115
 17  ω    -15.00  15.00   1.00    1.00    --    0.00  57.00-180.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0587843000
_diffrn_orient_matrix_UB_12      -0.0012903000
_diffrn_orient_matrix_UB_13      0.0452468000
_diffrn_orient_matrix_UB_21      -0.0956654000
_diffrn_orient_matrix_UB_22      -0.0598590000
_diffrn_orient_matrix_UB_23      -0.0460676000
_diffrn_orient_matrix_UB_31      0.0196572000
_diffrn_orient_matrix_UB_32      -0.2963537000
_diffrn_orient_matrix_UB_33      0.0091161000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2422
_reflns_number_total             2963
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2963
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0589P)²+0.1915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1140
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C15(H15),
 C16(H16), C18(H18), C19(H19), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.000000 0.12252(11) 0.750000 0.0540(2) Uani 1 2 d S T P . .
O1 O -0.38490(10) -1.4413(3) 0.46040(5) 0.0707(4) Uani 1 1 d . . . . .
O2 O 0.07776(11) 0.2622(2) 0.73387(6) 0.0736(4) Uani 1 1 d . . . . .
N1 N -0.30983(11) -1.5435(3) 0.36651(6) 0.0532(4) Uani 1 1 d . . . . .
C1 C -0.39380(12) -1.6750(3) 0.37305(7) 0.0497(4) Uani 1 1 d . . . . .
C2 C -0.44447(15) -1.8634(4) 0.33520(8) 0.0644(5) Uani 1 1 d . . . . .
H2 H -0.424713 -1.898256 0.302430 0.077 Uiso 1 1 calc R . . . .
C3 C -0.52325(16) -1.9989(4) 0.34543(10) 0.0802(7) Uani 1 1 d . . . . .
H3 H -0.554924 -2.126616 0.319981 0.096 Uiso 1 1 calc R . . . .
C4 C -0.55535(17) -1.9480(5) 0.39247(11) 0.0857(7) Uani 1 1 d . . . . .
H4 H -0.608342 -2.040940 0.399251 0.103 Uiso 1 1 calc R . . . .
C5 C -0.50819(15) -1.7561(4) 0.43010(10) 0.0731(6) Uani 1 1 d . . . . .
H5 H -0.530318 -1.717477 0.461919 0.088 Uiso 1 1 calc R . . . .
C6 C -0.42931(13) -1.6243(4) 0.42038(7) 0.0549(4) Uani 1 1 d . . . . .
C7 C -0.30625(12) -1.2990(3) 0.45155(7) 0.0465(4) Uani 1 1 d . . . . .
C8 C -0.26798(12) -1.1108(3) 0.49107(6) 0.0473(4) Uani 1 1 d . . . . .
H8 H -0.297836 -1.079290 0.520278 0.057 Uiso 1 1 calc R . . . .
C9 C -0.18467(12) -0.9654(3) 0.48818(7) 0.0466(4) Uani 1 1 d . . . . .
C10 C -0.14356(13) -1.0203(4) 0.44367(7) 0.0558(4) Uani 1 1 d . . . . .
H10 H -0.087148 -0.929986 0.441017 0.067 Uiso 1 1 calc R . . . .
C11 C -0.18430(13) -1.2064(4) 0.40293(7) 0.0547(4) Uani 1 1 d . . . . .
H11 H -0.155664 -1.234397 0.373080 0.066 Uiso 1 1 calc R . . . .
C12 C -0.26648(12) -1.3513(3) 0.40568(6) 0.0445(4) Uani 1 1 d . . . . .
C13 C -0.27052(14) -1.6001(4) 0.31819(7) 0.0576(5) Uani 1 1 d . . . . .
H13A H -0.278246 -1.785870 0.309575 0.069 Uiso 1 1 calc R . . . .
H13B H -0.200292 -1.560656 0.328146 0.069 Uiso 1 1 calc R . . . .
C14 C -0.32097(18) -1.4450(4) 0.26605(8) 0.0765(6) Uani 1 1 d . . . . .
H14A H -0.294612 -1.496098 0.235086 0.115 Uiso 1 1 calc GR . . . .
H14B H -0.309548 -1.261120 0.273410 0.115 Uiso 1 1 calc GR . . . .
H14C H -0.390813 -1.479421 0.256531 0.115 Uiso 1 1 calc GR . . . .
C15 C -0.14126(13) -0.7626(3) 0.52963(7) 0.0505(4) Uani 1 1 d . . . . .
H15 H -0.080224 -0.695983 0.527886 0.061 Uiso 1 1 calc R . . . .
C16 C -0.17959(12) -0.6646(3) 0.56920(7) 0.0489(4) Uani 1 1 d . . . . .
H16 H -0.240864 -0.730427 0.570729 0.059 Uiso 1 1 calc R . . . .
C17 C -0.13604(12) -0.4632(3) 0.61098(6) 0.0437(4) Uani 1 1 d . . . . .
C18 C -0.03966(12) -0.3719(3) 0.61892(7) 0.0514(4) Uani 1 1 d . . . . .
H18 H -0.001196 -0.436084 0.596054 0.062 Uiso 1 1 calc R . . . .
C19 C -0.00003(12) -0.1891(4) 0.65972(7) 0.0518(4) Uani 1 1 d . . . . .
H19 H 0.064466 -0.130446 0.664081 0.062 Uiso 1 1 calc R . . . .
C20 C -0.05566(12) -0.0924(3) 0.69423(6) 0.0442(4) Uani 1 1 d . . . . .
C21 C -0.15200(13) -0.1725(4) 0.68648(7) 0.0563(4) Uani 1 1 d . . . . .
H21 H -0.190519 -0.103612 0.708837 0.068 Uiso 1 1 calc R . . . .
C22 C -0.19128(13) -0.3561(4) 0.64524(7) 0.0564(5) Uani 1 1 d . . . . .
H22 H -0.256542 -0.409574 0.640270 0.068 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 O2 1.4377(14) . ?
S1 O2 1.4378(14) 2_556 ?
S1 C20 1.7660(15) 2_556 ?
S1 C20 1.7660(16) . ?
O1 C6 1.378(2) . ?
O1 C7 1.381(2) . ?
N1 C1 1.397(2) . ?
N1 C12 1.395(2) . ?
N1 C13 1.455(2) . ?
C1 C2 1.394(2) . ?
C1 C6 1.397(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.364(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.364(3) . ?
C7 C8 1.369(2) . ?
C7 C12 1.401(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.398(2) . ?
C9 C10 1.385(2) . ?
C9 C15 1.465(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.511(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.320(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.465(2) . ?
C17 C18 1.392(2) . ?
C17 C22 1.390(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(2) . ?
C20 C21 1.373(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.381(2) . ?
C22 H22 0.9300 . ?

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
O2 S1 O2 120.66(12) . 2_556 ?
O2 S1 C20 107.99(8) . . ?
O2 S1 C20 107.78(8) 2_556 . ?
O2 S1 C20 107.98(8) 2_556 2_556 ?
O2 S1 C20 107.78(8) . 2_556 ?
C20 S1 C20 103.32(10) . 2_556 ?
C6 O1 C7 118.37(13) . . ?
C1 N1 C13 120.21(14) . . ?
C12 N1 C1 119.16(14) . . ?
C12 N1 C13 120.58(14) . . ?
C2 C1 N1 123.55(16) . . ?
C2 C1 C6 116.70(17) . . ?
C6 C1 N1 119.72(15) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.21(19) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.75(19) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 H5 120.0 . . ?
O1 C6 C1 121.49(16) . . ?
C5 C6 O1 116.47(16) . . ?
C5 C6 C1 122.02(17) . . ?
O1 C7 C12 121.54(14) . . ?
C8 C7 O1 116.06(14) . . ?
C8 C7 C12 122.37(15) . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.99(15) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C15 122.74(15) . . ?
C10 C9 C8 116.95(15) . . ?
C10 C9 C15 120.31(16) . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.74(16) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.52(15) . . ?
C12 C11 H11 119.2 . . ?
N1 C12 C7 119.47(15) . . ?
C11 C12 N1 124.13(15) . . ?
C11 C12 C7 116.40(15) . . ?
N1 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
N1 C13 C14 112.94(15) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15 116.6 . . ?
C16 C15 C9 126.89(16) . . ?
C16 C15 H15 116.6 . . ?
C15 C16 H16 116.5 . . ?
C15 C16 C17 127.02(16) . . ?
C17 C16 H16 116.5 . . ?
C18 C17 C16 123.02(15) . . ?
C22 C17 C16 120.00(15) . . ?
C22 C17 C18 116.98(15) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.55(16) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.12(16) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 S1 119.27(13) . . ?
C21 C20 S1 120.79(13) . . ?
C21 C20 C19 119.88(15) . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.53(16) . . ?
C22 C21 H21 120.2 . . ?
C17 C22 H22 119.1 . . ?
C21 C22 C17 121.88(16) . . ?
C21 C22 H22 119.1 . . ?

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
S1 C20 C21 C22 -175.09(14) . . . . ?
O1 C7 C8 C9 176.26(15) . . . . ?
O1 C7 C12 N1 2.9(2) . . . . ?
O1 C7 C12 C11 -176.41(15) . . . . ?
O2 S1 C20 C19 160.39(13) 2_556 . . . ?
O2 S1 C20 C19 28.54(15) . . . . ?
O2 S1 C20 C21 -22.41(16) 2_556 . . . ?
O2 S1 C20 C21 -154.26(14) . . . . ?
N1 C1 C2 C3 175.95(18) . . . . ?
N1 C1 C6 O1 1.8(3) . . . . ?
N1 C1 C6 C5 -176.89(18) . . . . ?
C1 N1 C12 C7 1.7(2) . . . . ?
C1 N1 C12 C11 -179.02(15) . . . . ?
C1 N1 C13 C14 84.8(2) . . . . ?
C1 C2 C3 C4 1.5(3) . . . . ?
C2 C1 C6 O1 -179.85(16) . . . . ?
C2 C1 C6 C5 1.5(3) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C4 C5 C6 O1 -178.43(19) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C6 O1 C7 C8 176.84(15) . . . . ?
C6 O1 C7 C12 -5.1(2) . . . . ?
C6 C1 C2 C3 -2.4(3) . . . . ?
C7 O1 C6 C1 2.8(3) . . . . ?
C7 O1 C6 C5 -178.51(17) . . . . ?
C7 C8 C9 C10 0.2(2) . . . . ?
C7 C8 C9 C15 -179.89(15) . . . . ?
C8 C7 C12 N1 -179.17(14) . . . . ?
C8 C7 C12 C11 1.5(2) . . . . ?
C8 C9 C10 C11 1.5(3) . . . . ?
C8 C9 C15 C16 -9.9(3) . . . . ?
C9 C10 C11 C12 -1.8(3) . . . . ?
C9 C15 C16 C17 179.52(15) . . . . ?
C10 C9 C15 C16 169.97(17) . . . . ?
C10 C11 C12 N1 -179.05(16) . . . . ?
C10 C11 C12 C7 0.2(3) . . . . ?
C12 N1 C1 C2 177.74(16) . . . . ?
C12 N1 C1 C6 -4.0(2) . . . . ?
C12 N1 C13 C14 -92.9(2) . . . . ?
C12 C7 C8 C9 -1.8(3) . . . . ?
C13 N1 C1 C2 0.0(3) . . . . ?
C13 N1 C1 C6 178.27(16) . . . . ?
C13 N1 C12 C7 179.44(15) . . . . ?
C13 N1 C12 C11 -1.3(2) . . . . ?
C15 C9 C10 C11 -178.39(16) . . . . ?
C15 C16 C17 C18 -8.8(3) . . . . ?
C15 C16 C17 C22 171.71(18) . . . . ?
C16 C17 C18 C19 -177.84(15) . . . . ?
C16 C17 C22 C21 177.73(16) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C18 C17 C22 C21 -1.7(3) . . . . ?
C18 C19 C20 S1 175.01(13) . . . . ?
C18 C19 C20 C21 -2.2(3) . . . . ?
C19 C20 C21 C22 2.1(3) . . . . ?
C20 S1 C20 C19 -85.46(13) 2_556 . . . ?
C20 S1 C20 C21 91.74(14) 2_556 . . . ?
C20 C21 C22 C17 -0.1(3) . . . . ?
C22 C17 C18 C19 1.6(3) . . . . ?

_olex2_date_sample_data_collection 2019-11-07
_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 1.300
_oxdiff_exptl_absorpt_empirical_full_min 0.664
####################################################################### 
# 
# 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_liuxl_62
_database_code_depnum_ccdc_archive 'CCDC 1969955'
loop_
_audit_author_name
_audit_author_address
Liu-b
;Qinghai University
China
;
_audit_update_record             
;
2019-12-04 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_audit_creation_date             2019-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H22 Br N O3 S'
_chemical_formula_sum            'C28 H22 Br N O3 S'
_chemical_formula_weight         532.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.9624(5)
_cell_length_b                   13.4464(7)
_cell_length_c                   19.3712(10)
_cell_angle_alpha                87.677(4)
_cell_angle_beta                 76.294(5)
_cell_angle_gamma                73.020(5)
_cell_volume                     2410.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4265
_cell_measurement_temperature    293.51(10)
_cell_measurement_theta_max      69.8450
_cell_measurement_theta_min      10.0100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.384
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15163
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         10.044
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.51(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  68.00   1.00    1.00    --   54.00 -57.00 -60.00   78
  2  ω     48.00 109.00   1.00    1.20    --  108.00-111.00  30.00   61
  3  ω     69.00 106.00   1.00    1.20    --  108.00-111.00 120.00   37
  4  ω    105.00 131.00   1.00    1.20    --  108.00 -91.00 150.00   26
  5  ω     55.00 126.00   1.00    1.20    --  108.00 -54.00 171.00   71
  6  ω     97.00 177.00   1.00    1.20    --  108.00  25.00  90.00   80
  7  ω    148.00 176.00   1.00    1.20    --  108.00  63.00 150.00   28
  8  ω    126.00 176.00   1.00    1.20    --  108.00  63.00 120.00   50
  9  ω    114.00 140.00   1.00    1.20    --  108.00 111.00  30.00   26
 10  ω    104.00 130.00   1.00    1.20    --  108.00 111.00 -30.00   26
 11  ω     83.00 150.00   1.00    1.20    --  108.00 178.00  60.00   67
 12  ω     86.00 130.00   1.00    1.20    --  108.00  63.00 150.00   44
 13  ω     40.00 111.00   1.00    1.00    --   54.00  57.00 150.00   71
 14  ω     37.00 124.00   1.00    1.20    --  108.00 -38.00 120.00   87
 15  ω     38.00 107.00   1.00    1.00    --   54.00-125.00 120.00   69
 16  ω     36.00  80.00   1.00    1.20    --  108.00 -91.00 150.00   44
 17  ω     14.00 122.00   1.00    1.00    --   54.00  19.00 120.00  108
 18  ω     38.00 130.00   1.00    1.20    --  108.00 -50.00   0.00   92
 19  ω     69.00 105.00   1.00    1.00    --   54.00  38.00-150.00   36
 20  ω    100.00 128.00   1.00    1.20    --  108.00 111.00-180.00   28
 21  ω    153.00 178.00   1.00    1.20    --  108.00 111.00-180.00   25
 22  ω    125.00 177.00   1.00    1.20    --  108.00  25.00-180.00   52
 23  ω     77.00 103.00   1.00    1.20    --  108.00  25.00-180.00   26
 24  ω     28.00  65.00   1.00    1.00    --   54.00 -99.00-180.00   37
 25  ω     60.00 113.00   1.00    1.20    --  108.00-111.00-150.00   53
 26  ω      2.00  52.00   1.00    1.00    --   54.00 -57.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0982251000
_diffrn_orient_matrix_UB_12      0.0995288000
_diffrn_orient_matrix_UB_13      -0.0243323000
_diffrn_orient_matrix_UB_21      0.1336440000
_diffrn_orient_matrix_UB_22      0.0236601000
_diffrn_orient_matrix_UB_23      -0.0479203000
_diffrn_orient_matrix_UB_31      -0.0130197000
_diffrn_orient_matrix_UB_32      -0.0624360000
_diffrn_orient_matrix_UB_33      -0.0617979000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6409
_reflns_number_total             8403
_reflns_odcompleteness_completeness 98.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         8403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0691P)²+0.6991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1391
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C40(H40A,H40B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C15(H15),
 C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27),
  C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36), C38(H38),
 C39(H39), C42(H42), C43(H43), C45(H45), C46(H46), C48(H48), C49(H49), C51(H51),
  C52(H52), C54(H54), C55(H55)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Br1 Br 0.69209(8) 0.85040(4) -0.13164(3) 0.1138(2) Uani 1 1 d . . . . .
S1 S 0.97180(10) 0.91912(7) 0.11946(4) 0.0605(2) Uani 1 1 d . . . . .
O1 O 0.3989(3) 0.70445(17) 0.65241(11) 0.0660(6) Uani 1 1 d . . . . .
O2 O 0.9075(3) 1.02496(19) 0.14508(14) 0.0813(8) Uani 1 1 d . . . . .
O3 O 1.1252(3) 0.8797(3) 0.09636(16) 0.0878(8) Uani 1 1 d . . . . .
N1 N 0.5050(3) 0.4924(2) 0.67334(15) 0.0604(7) Uani 1 1 d . . . . .
C1 C 0.4375(3) 0.5605(2) 0.73177(16) 0.0502(7) Uani 1 1 d . . . . .
C2 C 0.4136(4) 0.5298(3) 0.80238(18) 0.0601(8) Uani 1 1 d . . . . .
H2 H 0.445066 0.459679 0.812290 0.072 Uiso 1 1 calc R . . . .
C3 C 0.3436(4) 0.6023(3) 0.85796(18) 0.0657(9) Uani 1 1 d . . . . .
H3 H 0.325522 0.579945 0.904394 0.079 Uiso 1 1 calc R . . . .
C4 C 0.3011(4) 0.7060(3) 0.84523(19) 0.0694(9) Uani 1 1 d . . . . .
H4 H 0.256258 0.754088 0.882870 0.083 Uiso 1 1 calc R . . . .
C5 C 0.3250(4) 0.7394(3) 0.77558(18) 0.0616(8) Uani 1 1 d . . . . .
H5 H 0.296995 0.810003 0.766458 0.074 Uiso 1 1 calc R . . . .
C6 C 0.3897(3) 0.6680(2) 0.72097(16) 0.0513(7) Uani 1 1 d . . . . .
C7 C 0.5041(4) 0.6408(2) 0.59936(16) 0.0536(7) Uani 1 1 d . . . . .
C8 C 0.5453(4) 0.6869(2) 0.53665(16) 0.0561(7) Uani 1 1 d . . . . .
H8 H 0.505563 0.758043 0.532540 0.067 Uiso 1 1 calc R . . . .
C9 C 0.6453(4) 0.6291(3) 0.47913(16) 0.0594(8) Uani 1 1 d . . . . .
C10 C 0.6999(5) 0.5230(3) 0.48768(19) 0.0750(10) Uani 1 1 d . . . . .
H10 H 0.766167 0.482133 0.449927 0.090 Uiso 1 1 calc R . . . .
C11 C 0.6578(4) 0.4766(3) 0.55137(19) 0.0715(10) Uani 1 1 d . . . . .
H11 H 0.698018 0.405565 0.555684 0.086 Uiso 1 1 calc R . . . .
C12 C 0.5571(4) 0.5341(2) 0.60852(16) 0.0546(7) Uani 1 1 d . . . . .
C13 C 0.5552(4) 0.3799(3) 0.6837(2) 0.0673(9) Uani 1 1 d . . . . .
H13A H 0.565043 0.343157 0.639865 0.081 Uiso 1 1 calc R . . . .
H13B H 0.482912 0.360345 0.720124 0.081 Uiso 1 1 calc R . . . .
C14 C 0.6971(5) 0.3464(3) 0.7050(3) 0.0866(12) Uani 1 1 d . . . . .
H14A H 0.769294 0.365560 0.669174 0.130 Uiso 1 1 calc GR . . . .
H14B H 0.725586 0.272372 0.709890 0.130 Uiso 1 1 calc GR . . . .
H14C H 0.687042 0.380034 0.749499 0.130 Uiso 1 1 calc GR . . . .
C15 C 0.6857(4) 0.6846(3) 0.41412(17) 0.0625(8) Uani 1 1 d . . . . .
H15 H 0.629703 0.753137 0.413074 0.075 Uiso 1 1 calc R . . . .
C16 C 0.7901(4) 0.6503(3) 0.35743(17) 0.0653(8) Uani 1 1 d . . . . .
H16 H 0.844112 0.580771 0.355408 0.078 Uiso 1 1 calc R . . . .
C17 C 0.8275(4) 0.7145(3) 0.29694(15) 0.0569(7) Uani 1 1 d . . . . .
C18 C 0.7354(4) 0.8116(3) 0.28587(17) 0.0654(9) Uani 1 1 d . . . . .
H18 H 0.643717 0.834804 0.315750 0.079 Uiso 1 1 calc R . . . .
C19 C 0.7779(4) 0.8735(3) 0.23162(16) 0.0605(8) Uani 1 1 d . . . . .
H19 H 0.716344 0.938362 0.225491 0.073 Uiso 1 1 calc R . . . .
C20 C 0.9136(3) 0.8378(2) 0.18637(15) 0.0502(7) Uani 1 1 d . . . . .
C21 C 1.0045(4) 0.7409(3) 0.19467(17) 0.0603(8) Uani 1 1 d . . . . .
H21 H 1.094474 0.716584 0.163445 0.072 Uiso 1 1 calc R . . . .
C22 C 0.9605(4) 0.6806(3) 0.24973(17) 0.0615(8) Uani 1 1 d . . . . .
H22 H 1.022062 0.615373 0.255189 0.074 Uiso 1 1 calc R . . . .
C23 C 0.8956(3) 0.9024(2) 0.04887(15) 0.0520(7) Uani 1 1 d . . . . .
C24 C 0.7681(4) 0.9719(3) 0.04159(18) 0.0644(8) Uani 1 1 d . . . . .
H24 H 0.722820 1.028404 0.073299 0.077 Uiso 1 1 calc R . . . .
C25 C 0.7077(5) 0.9577(3) -0.0124(2) 0.0710(9) Uani 1 1 d . . . . .
H25 H 0.621054 1.004032 -0.017601 0.085 Uiso 1 1 calc R . . . .
C26 C 0.7774(5) 0.8736(3) -0.05891(17) 0.0666(9) Uani 1 1 d . . . . .
C27 C 0.9065(5) 0.8047(3) -0.05294(18) 0.0733(10) Uani 1 1 d . . . . .
H27 H 0.952652 0.749241 -0.085460 0.088 Uiso 1 1 calc R . . . .
C28 C 0.9662(4) 0.8185(3) 0.00124(18) 0.0652(9) Uani 1 1 d . . . . .
H28 H 1.053075 0.772308 0.006200 0.078 Uiso 1 1 calc R . . . .
Br2 Br 1.54132(5) 0.14090(4) -0.17122(3) 0.08764(17) Uani 1 1 d . . . . .
S2 S 1.22701(9) 0.50090(6) 0.06804(4) 0.0594(2) Uani 1 1 d . . . . .
O4 O 0.6943(3) 0.1338(2) 0.53937(13) 0.0700(6) Uani 1 1 d . . . . .
O5 O 1.3362(3) 0.5430(2) 0.08045(14) 0.0807(8) Uani 1 1 d . . . . .
O6 O 1.1068(3) 0.56768(19) 0.04375(14) 0.0774(7) Uani 1 1 d . . . . .
N2 N 0.8589(3) 0.0719(2) 0.63924(13) 0.0605(7) Uani 1 1 d . . . . .
C29 C 0.7508(4) 0.0259(2) 0.63799(15) 0.0534(7) Uani 1 1 d . . . . .
C30 C 0.7163(4) -0.0481(3) 0.68527(19) 0.0683(9) Uani 1 1 d . . . . .
H30 H 0.769019 -0.071216 0.719514 0.082 Uiso 1 1 calc R . . . .
C31 C 0.6046(5) -0.0881(3) 0.6821(2) 0.0780(11) Uani 1 1 d . . . . .
H31 H 0.581900 -0.136658 0.714863 0.094 Uiso 1 1 calc R . . . .
C32 C 0.5269(5) -0.0567(3) 0.6311(2) 0.0773(11) Uani 1 1 d . . . . .
H32 H 0.452787 -0.084547 0.628838 0.093 Uiso 1 1 calc R . . . .
C33 C 0.5603(4) 0.0171(3) 0.58303(19) 0.0673(9) Uani 1 1 d . . . . .
H33 H 0.507985 0.039346 0.548551 0.081 Uiso 1 1 calc R . . . .
C34 C 0.6704(4) 0.0568(2) 0.58661(15) 0.0549(7) Uani 1 1 d . . . . .
C35 C 0.8252(3) 0.1545(2) 0.52972(15) 0.0528(7) Uani 1 1 d . . . . .
C36 C 0.8657(4) 0.2097(2) 0.47136(16) 0.0557(7) Uani 1 1 d . . . . .
H36 H 0.806306 0.229814 0.439671 0.067 Uiso 1 1 calc R . . . .
C37 C 0.9953(4) 0.2361(3) 0.45880(16) 0.0599(8) Uani 1 1 d . . . . .
C38 C 1.0784(4) 0.2057(3) 0.50851(19) 0.0730(10) Uani 1 1 d . . . . .
H38 H 1.164683 0.222487 0.501674 0.088 Uiso 1 1 calc R . . . .
C39 C 1.0372(4) 0.1519(3) 0.56727(19) 0.0699(9) Uani 1 1 d . . . . .
H39 H 1.096148 0.132961 0.599230 0.084 Uiso 1 1 calc R . . . .
C40 C 0.9363(4) 0.0485(3) 0.69662(17) 0.0643(9) Uani 1 1 d . . . . .
H40A H 0.868849 0.041777 0.740505 0.077 Uiso 1 1 calc R . . . .
H40B H 0.971650 0.106655 0.703142 0.077 Uiso 1 1 calc R . . . .
C41 C 1.0629(5) -0.0502(3) 0.6828(2) 0.0867(12) Uani 1 1 d . . . . .
H41A H 1.129136 -0.045037 0.638824 0.130 Uiso 1 1 calc GR . . . .
H41B H 1.028044 -0.108984 0.679915 0.130 Uiso 1 1 calc GR . . . .
H41C H 1.111335 -0.058829 0.720938 0.130 Uiso 1 1 calc GR . . . .
C42 C 1.0476(4) 0.2894(3) 0.39596(17) 0.0622(8) Uani 1 1 d . . . . .
H42 H 1.135087 0.302914 0.393228 0.075 Uiso 1 1 calc R . . . .
C43 C 0.9866(4) 0.3210(2) 0.34217(16) 0.0545(7) Uani 1 1 d . . . . .
H43 H 0.894779 0.314034 0.346574 0.065 Uiso 1 1 calc R . . . .
C44 C 1.0478(3) 0.3658(2) 0.27666(16) 0.0522(7) Uani 1 1 d . . . . .
C45 C 1.1881(4) 0.3776(3) 0.26099(17) 0.0578(7) Uani 1 1 d . . . . .
H45 H 1.244680 0.358147 0.293976 0.069 Uiso 1 1 calc R . . . .
C46 C 1.2420(3) 0.4176(2) 0.19759(17) 0.0558(7) Uani 1 1 d . . . . .
H46 H 1.334439 0.425120 0.187840 0.067 Uiso 1 1 calc R . . . .
C47 C 1.1582(3) 0.4466(2) 0.14811(16) 0.0506(7) Uani 1 1 d . . . . .
C48 C 1.0199(3) 0.4368(2) 0.16251(17) 0.0548(7) Uani 1 1 d . . . . .
H48 H 0.963190 0.457624 0.129696 0.066 Uiso 1 1 calc R . . . .
C49 C 0.9672(3) 0.3960(3) 0.22574(17) 0.0560(7) Uani 1 1 d . . . . .
H49 H 0.874879 0.388383 0.234797 0.067 Uiso 1 1 calc R . . . .
C50 C 1.3120(3) 0.3972(2) 0.00462(16) 0.0522(7) Uani 1 1 d . . . . .
C51 C 1.2360(4) 0.3764(3) -0.04195(18) 0.0620(8) Uani 1 1 d . . . . .
H51 H 1.139709 0.413799 -0.037738 0.074 Uiso 1 1 calc R . . . .
C52 C 1.3039(4) 0.3005(3) -0.09406(18) 0.0607(8) Uani 1 1 d . . . . .
H52 H 1.254662 0.286465 -0.125926 0.073 Uiso 1 1 calc R . . . .
C53 C 1.4469(4) 0.2450(2) -0.09872(18) 0.0586(8) Uani 1 1 d . . . . .
C54 C 1.5218(4) 0.2637(3) -0.0519(2) 0.0696(9) Uani 1 1 d . . . . .
H54 H 1.617352 0.225003 -0.055359 0.084 Uiso 1 1 calc R . . . .
C55 C 1.4533(4) 0.3408(3) 0.0002(2) 0.0653(8) Uani 1 1 d . . . . .
H55 H 1.502517 0.354617 0.032138 0.078 Uiso 1 1 calc R . . . .
C65 C 0.9091(4) 0.1248(2) 0.58022(16) 0.0565(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C26 1.887(3) . ?
S1 O2 1.434(3) . ?
S1 O3 1.427(3) . ?
S1 C20 1.764(3) . ?
S1 C23 1.764(3) . ?
O1 C6 1.389(3) . ?
O1 C7 1.387(4) . ?
N1 C1 1.391(4) . ?
N1 C12 1.401(4) . ?
N1 C13 1.469(4) . ?
C1 C2 1.398(4) . ?
C1 C6 1.408(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.364(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.362(4) . ?
C7 C8 1.371(4) . ?
C7 C12 1.397(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.390(4) . ?
C9 C10 1.388(5) . ?
C9 C15 1.471(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.504(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.312(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.468(4) . ?
C17 C18 1.401(5) . ?
C17 C22 1.381(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(4) . ?
C20 C21 1.381(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(5) . ?
C23 C28 1.390(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.369(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(5) . ?
C26 C27 1.376(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.366(5) . ?
C28 H28 0.9300 . ?
Br2 C53 1.892(3) . ?
S2 O5 1.433(3) . ?
S2 O6 1.438(3) . ?
S2 C47 1.762(3) . ?
S2 C50 1.769(3) . ?
O4 C34 1.390(4) . ?
O4 C35 1.380(4) . ?
N2 C29 1.394(4) . ?
N2 C40 1.471(4) . ?
N2 C65 1.391(4) . ?
C29 C30 1.387(5) . ?
C29 C34 1.398(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.376(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.391(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.369(5) . ?
C35 C36 1.371(4) . ?
C35 C65 1.406(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.402(5) . ?
C37 C38 1.388(5) . ?
C37 C42 1.454(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.369(5) . ?
C39 H39 0.9300 . ?
C39 C65 1.392(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.522(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42 0.9300 . ?
C42 C43 1.323(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.459(4) . ?
C44 C45 1.413(4) . ?
C44 C49 1.391(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.374(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.388(4) . ?
C47 C48 1.384(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.373(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.390(5) . ?
C50 C55 1.374(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.369(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.384(5) . ?
C53 C54 1.375(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.380(5) . ?
C55 H55 0.9300 . ?

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
O2 S1 C20 108.18(15) . . ?
O2 S1 C23 107.25(16) . . ?
O3 S1 O2 119.57(19) . . ?
O3 S1 C20 107.63(17) . . ?
O3 S1 C23 108.35(17) . . ?
C20 S1 C23 104.94(14) . . ?
C7 O1 C6 115.9(2) . . ?
C1 N1 C12 117.8(2) . . ?
C1 N1 C13 120.0(3) . . ?
C12 N1 C13 120.0(3) . . ?
N1 C1 C2 124.4(3) . . ?
N1 C1 C6 119.4(3) . . ?
C2 C1 C6 116.3(3) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H5 120.2 . . ?
O1 C6 C1 120.0(3) . . ?
C5 C6 O1 117.2(3) . . ?
C5 C6 C1 122.7(3) . . ?
O1 C7 C12 121.0(3) . . ?
C8 C7 O1 116.5(3) . . ?
C8 C7 C12 122.4(3) . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C15 117.8(3) . . ?
C10 C9 C8 117.2(3) . . ?
C10 C9 C15 125.0(3) . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.5(3) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C7 C12 N1 118.8(3) . . ?
C11 C12 N1 124.6(3) . . ?
C11 C12 C7 116.6(3) . . ?
N1 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
N1 C13 C14 113.1(3) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15 115.7 . . ?
C16 C15 C9 128.7(3) . . ?
C16 C15 H15 115.7 . . ?
C15 C16 H16 117.8 . . ?
C15 C16 C17 124.3(3) . . ?
C17 C16 H16 117.8 . . ?
C18 C17 C16 122.8(3) . . ?
C22 C17 C16 119.4(3) . . ?
C22 C17 C18 117.7(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(3) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.1(3) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 S1 119.3(2) . . ?
C21 C20 S1 120.0(2) . . ?
C21 C20 C19 120.6(3) . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(3) . . ?
C22 C21 H21 120.3 . . ?
C17 C22 C21 121.7(3) . . ?
C17 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 S1 120.0(2) . . ?
C24 C23 C28 120.9(3) . . ?
C28 C23 S1 119.1(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.9(4) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 Br1 119.4(3) . . ?
C27 C26 Br1 118.9(3) . . ?
C27 C26 C25 121.7(3) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.3(3) . . ?
C28 C27 H27 120.3 . . ?
C23 C28 H28 120.4 . . ?
C27 C28 C23 119.2(3) . . ?
C27 C28 H28 120.4 . . ?
O5 S2 O6 119.42(17) . . ?
O5 S2 C47 107.07(15) . . ?
O5 S2 C50 107.86(16) . . ?
O6 S2 C47 107.98(15) . . ?
O6 S2 C50 106.97(16) . . ?
C47 S2 C50 106.95(13) . . ?
C35 O4 C34 117.1(2) . . ?
C29 N2 C40 119.8(3) . . ?
C65 N2 C29 119.2(2) . . ?
C65 N2 C40 120.1(3) . . ?
N2 C29 C34 118.4(3) . . ?
C30 C29 N2 124.1(3) . . ?
C30 C29 C34 117.5(3) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.7(4) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.3(4) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
O4 C34 C29 120.8(3) . . ?
C33 C34 O4 117.2(3) . . ?
C33 C34 C29 121.9(3) . . ?
O4 C35 C65 120.7(3) . . ?
C36 C35 O4 117.5(3) . . ?
C36 C35 C65 121.8(3) . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 120.9(3) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C42 123.4(3) . . ?
C38 C37 C36 117.1(3) . . ?
C38 C37 C42 119.5(3) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 C37 122.1(3) . . ?
C39 C38 H38 119.0 . . ?
C38 C39 H39 119.3 . . ?
C38 C39 C65 121.4(3) . . ?
C65 C39 H39 119.3 . . ?
N2 C40 H40A 108.8 . . ?
N2 C40 H40B 108.8 . . ?
N2 C40 C41 113.8(3) . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42 115.9 . . ?
C43 C42 C37 128.2(3) . . ?
C43 C42 H42 115.9 . . ?
C42 C43 H43 116.5 . . ?
C42 C43 C44 127.0(3) . . ?
C44 C43 H43 116.5 . . ?
C45 C44 C43 123.2(3) . . ?
C49 C44 C43 119.2(3) . . ?
C49 C44 C45 117.6(3) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.8(3) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.9(3) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 S2 119.3(2) . . ?
C48 C47 S2 120.2(2) . . ?
C48 C47 C46 120.5(3) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.3(3) . . ?
C49 C48 H48 120.3 . . ?
C44 C49 H49 119.0 . . ?
C48 C49 C44 122.0(3) . . ?
C48 C49 H49 119.0 . . ?
C51 C50 S2 119.2(2) . . ?
C55 C50 S2 119.8(3) . . ?
C55 C50 C51 120.9(3) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.6(3) . . ?
C52 C51 H51 120.2 . . ?
C51 C52 H52 120.4 . . ?
C51 C52 C53 119.2(3) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 Br2 119.2(3) . . ?
C54 C53 Br2 119.2(3) . . ?
C54 C53 C52 121.6(3) . . ?
C53 C54 H54 120.5 . . ?
C53 C54 C55 119.1(3) . . ?
C55 C54 H54 120.5 . . ?
C50 C55 C54 119.7(3) . . ?
C50 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
N2 C65 C35 118.6(3) . . ?
N2 C65 C39 124.7(3) . . ?
C39 C65 C35 116.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C26 C27 C28 -177.4(3) . . . . ?
S1 C20 C21 C22 176.4(2) . . . . ?
S1 C23 C24 C25 -178.8(3) . . . . ?
S1 C23 C28 C27 179.2(3) . . . . ?
O1 C7 C8 C9 -177.2(3) . . . . ?
O1 C7 C12 N1 -1.8(5) . . . . ?
O1 C7 C12 C11 177.5(3) . . . . ?
O2 S1 C20 C19 31.4(3) . . . . ?
O2 S1 C20 C21 -146.6(3) . . . . ?
O2 S1 C23 C24 -18.6(3) . . . . ?
O2 S1 C23 C28 161.4(3) . . . . ?
O3 S1 C20 C19 161.9(3) . . . . ?
O3 S1 C20 C21 -16.1(3) . . . . ?
O3 S1 C23 C24 -149.0(3) . . . . ?
O3 S1 C23 C28 31.1(3) . . . . ?
N1 C1 C2 C3 -179.1(3) . . . . ?
N1 C1 C6 O1 5.5(4) . . . . ?
N1 C1 C6 C5 -178.9(3) . . . . ?
C1 N1 C12 C7 -18.6(4) . . . . ?
C1 N1 C12 C11 162.2(3) . . . . ?
C1 N1 C13 C14 -80.0(4) . . . . ?
C1 C2 C3 C4 -2.5(5) . . . . ?
C2 C1 C6 O1 -174.9(3) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
C2 C3 C4 C5 1.5(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 O1 174.1(3) . . . . ?
C4 C5 C6 C1 -1.6(5) . . . . ?
C6 O1 C7 C8 -160.6(3) . . . . ?
C6 O1 C7 C12 23.6(4) . . . . ?
C6 C1 C2 C3 1.3(4) . . . . ?
C7 O1 C6 C1 -25.3(4) . . . . ?
C7 O1 C6 C5 158.8(3) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
C7 C8 C9 C15 -179.0(3) . . . . ?
C8 C7 C12 N1 -177.4(3) . . . . ?
C8 C7 C12 C11 1.9(5) . . . . ?
C8 C9 C10 C11 -0.8(6) . . . . ?
C8 C9 C15 C16 169.8(4) . . . . ?
C9 C10 C11 C12 1.4(6) . . . . ?
C9 C15 C16 C17 -175.8(3) . . . . ?
C10 C9 C15 C16 -9.9(6) . . . . ?
C10 C11 C12 N1 177.4(3) . . . . ?
C10 C11 C12 C7 -1.9(5) . . . . ?
C12 N1 C1 C2 -162.8(3) . . . . ?
C12 N1 C1 C6 16.8(4) . . . . ?
C12 N1 C13 C14 83.1(4) . . . . ?
C12 C7 C8 C9 -1.5(5) . . . . ?
C13 N1 C1 C2 0.6(5) . . . . ?
C13 N1 C1 C6 -179.8(3) . . . . ?
C13 N1 C12 C7 178.0(3) . . . . ?
C13 N1 C12 C11 -1.2(5) . . . . ?
C15 C9 C10 C11 179.0(4) . . . . ?
C15 C16 C17 C18 -15.4(5) . . . . ?
C15 C16 C17 C22 162.4(4) . . . . ?
C16 C17 C18 C19 175.1(3) . . . . ?
C16 C17 C22 C21 -175.8(3) . . . . ?
C17 C18 C19 C20 1.3(5) . . . . ?
C18 C17 C22 C21 2.1(5) . . . . ?
C18 C19 C20 S1 -177.1(3) . . . . ?
C18 C19 C20 C21 1.0(5) . . . . ?
C19 C20 C21 C22 -1.6(5) . . . . ?
C20 S1 C23 C24 96.3(3) . . . . ?
C20 S1 C23 C28 -83.7(3) . . . . ?
C20 C21 C22 C17 0.0(5) . . . . ?
C22 C17 C18 C19 -2.7(5) . . . . ?
C23 S1 C20 C19 -82.9(3) . . . . ?
C23 S1 C20 C21 99.1(3) . . . . ?
C23 C24 C25 C26 -0.4(5) . . . . ?
C24 C23 C28 C27 -0.8(5) . . . . ?
C24 C25 C26 Br1 177.8(3) . . . . ?
C24 C25 C26 C27 -0.8(5) . . . . ?
C25 C26 C27 C28 1.3(5) . . . . ?
C26 C27 C28 C23 -0.5(5) . . . . ?
C28 C23 C24 C25 1.2(5) . . . . ?
Br2 C53 C54 C55 179.0(3) . . . . ?
S2 C47 C48 C49 -178.8(2) . . . . ?
S2 C50 C51 C52 175.9(2) . . . . ?
S2 C50 C55 C54 -176.4(3) . . . . ?
O4 C35 C36 C37 178.4(3) . . . . ?
O4 C35 C65 N2 1.5(5) . . . . ?
O4 C35 C65 C39 -178.0(3) . . . . ?
O5 S2 C47 C46 -22.7(3) . . . . ?
O5 S2 C47 C48 154.9(3) . . . . ?
O5 S2 C50 C51 -148.6(2) . . . . ?
O5 S2 C50 C55 29.0(3) . . . . ?
O6 S2 C47 C46 -152.4(3) . . . . ?
O6 S2 C47 C48 25.1(3) . . . . ?
O6 S2 C50 C51 -18.9(3) . . . . ?
O6 S2 C50 C55 158.6(3) . . . . ?
N2 C29 C30 C31 178.1(3) . . . . ?
N2 C29 C34 O4 -2.1(4) . . . . ?
N2 C29 C34 C33 -178.5(3) . . . . ?
C29 N2 C40 C41 84.8(4) . . . . ?
C29 N2 C65 C35 16.9(4) . . . . ?
C29 N2 C65 C39 -163.7(3) . . . . ?
C29 C30 C31 C32 1.3(6) . . . . ?
C30 C29 C34 O4 177.2(3) . . . . ?
C30 C29 C34 C33 0.8(5) . . . . ?
C30 C31 C32 C33 -0.9(6) . . . . ?
C31 C32 C33 C34 0.5(6) . . . . ?
C32 C33 C34 O4 -177.0(3) . . . . ?
C32 C33 C34 C29 -0.5(5) . . . . ?
C34 O4 C35 C36 163.8(3) . . . . ?
C34 O4 C35 C65 -19.6(4) . . . . ?
C34 C29 C30 C31 -1.2(5) . . . . ?
C35 O4 C34 C29 19.9(4) . . . . ?
C35 O4 C34 C33 -163.5(3) . . . . ?
C35 C36 C37 C38 -1.2(5) . . . . ?
C35 C36 C37 C42 176.5(3) . . . . ?
C36 C35 C65 N2 178.0(3) . . . . ?
C36 C35 C65 C39 -1.4(5) . . . . ?
C36 C37 C38 C39 0.3(6) . . . . ?
C36 C37 C42 C43 0.0(6) . . . . ?
C37 C38 C39 C65 -0.1(6) . . . . ?
C37 C42 C43 C44 -173.9(3) . . . . ?
C38 C37 C42 C43 177.7(4) . . . . ?
C38 C39 C65 N2 -178.8(3) . . . . ?
C38 C39 C65 C35 0.6(5) . . . . ?
C40 N2 C29 C30 -5.0(5) . . . . ?
C40 N2 C29 C34 174.3(3) . . . . ?
C40 N2 C65 C35 -174.0(3) . . . . ?
C40 N2 C65 C39 5.4(5) . . . . ?
C42 C37 C38 C39 -177.5(3) . . . . ?
C42 C43 C44 C45 2.5(5) . . . . ?
C42 C43 C44 C49 -179.3(3) . . . . ?
C43 C44 C45 C46 178.2(3) . . . . ?
C43 C44 C49 C48 -178.8(3) . . . . ?
C44 C45 C46 C47 -0.1(5) . . . . ?
C45 C44 C49 C48 -0.5(5) . . . . ?
C45 C46 C47 S2 178.3(2) . . . . ?
C45 C46 C47 C48 0.8(5) . . . . ?
C46 C47 C48 C49 -1.3(5) . . . . ?
C47 S2 C50 C51 96.5(3) . . . . ?
C47 S2 C50 C55 -85.9(3) . . . . ?
C47 C48 C49 C44 1.2(5) . . . . ?
C49 C44 C45 C46 0.0(5) . . . . ?
C50 S2 C47 C46 92.7(3) . . . . ?
C50 S2 C47 C48 -89.7(3) . . . . ?
C50 C51 C52 C53 0.8(5) . . . . ?
C51 C50 C55 C54 1.1(5) . . . . ?
C51 C52 C53 Br2 -179.5(2) . . . . ?
C51 C52 C53 C54 0.5(5) . . . . ?
C52 C53 C54 C55 -1.0(5) . . . . ?
C53 C54 C55 C50 0.2(5) . . . . ?
C55 C50 C51 C52 -1.6(5) . . . . ?
C65 N2 C29 C30 164.2(3) . . . . ?
C65 N2 C29 C34 -16.6(4) . . . . ?
C65 N2 C40 C41 -84.2(4) . . . . ?
C65 C35 C36 C37 1.8(5) . . . . ?

_olex2_date_sample_data_collection 2019-11-07
_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 3.678
_oxdiff_exptl_absorpt_empirical_full_min 0.668
