# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_ylm_170503
_database_code_depnum_ccdc_archive 'CCDC 1567023'
_audit_update_record             
;
2017-11-06 deposited with the CCDC.
2018-02-15 downloaded from the CCDC.
;
_audit_creation_date             2017-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H30 F N3 O3 S'
_chemical_formula_sum            'C32 H30 F N3 O3 S'
_chemical_formula_weight         555.65
_chemical_absolute_configuration ?
_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'
F F 0.0727 0.0534 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.27904(5)
_cell_length_b                   18.37857(9)
_cell_length_c                   16.77742(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.2756(5)
_cell_angle_gamma                90
_cell_volume                     2772.80(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38622
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.3920
_cell_measurement_theta_min      2.3960
_shelx_estimated_absorpt_T_max   0.872
_shelx_estimated_absorpt_T_min   0.677
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.00565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54304
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.115
_diffrn_reflns_theta_min         2.718
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.2417
_diffrn_detector_type            Onyx
_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   -119.00 -13.00   1.00    1.00    --  -44.52 -77.00 -90.00  106
  2  ω   -126.00 -79.00   1.00    1.00    --  -44.52 -99.00-120.00   47
  3  ω   -114.00 -19.00   1.00    1.00    --  -44.52 -57.00   0.00   95
  4  ω     73.00 118.00   1.00    1.00    --   44.52 125.00  60.00   45
  5  ω     73.00 118.00   1.00    1.00    --   44.52 125.00-120.00   45
  6  ω      2.00  98.00   1.00    1.00    --   44.52-125.00  90.00   96
  7  ω     73.00 118.00   1.00    1.00    --   44.52 125.00 -60.00   45
  8  ω   -117.00 -20.00   1.00    3.00    --  -90.00  61.00 -60.00   97
  9  ω     73.00 170.00   1.00    3.00    --  100.00  61.00  90.00   97
 10  ω     30.00 127.00   1.00    3.00    --  100.00 -61.00  30.00   97
 11  ω     17.00 109.00   1.00    3.00    --  100.00 -94.00-120.00   92
 12  ω     76.00 171.00   1.00    3.00    --  100.00  45.00-120.00   95
 13  ω     26.00 121.00   1.00    3.00    --  100.00-125.00-120.00   95
 14  ω     26.00 121.00   1.00    3.00    --  100.00-125.00  30.00   95
 15  ω     26.00 121.00   1.00    3.00    --  100.00-125.00 120.00   95
 16  ω     26.00 132.00   1.00    3.00    --  100.00 -77.00  30.00  106
 17  ω     73.00 174.00   1.00    3.00    --  100.00 125.00 -60.00  101
 18  ω     26.00 121.00   1.00    3.00    --  100.00-125.00-150.00   95
 19  ω     76.00 171.00   1.00    3.00    --  100.00  45.00 -30.00   95
 20  ω    121.00 171.00   1.00    3.00    --  100.00  45.00 150.00   50
 21  ω    122.00 161.00   1.00    3.00    --  100.00  45.00 -90.00   39
 22  ω     29.00  78.00   1.00    3.00    --  100.00 -77.00-120.00   49
 23  ω     94.00 120.00   1.00    3.00    --  100.00 -77.00-120.00   26
 24  ω     27.00  56.00   1.00    3.00    --  100.00 -30.00  60.00   29
 25  ω     75.00 122.00   1.00    3.00    --  100.00 -30.00  60.00   47
 26  ω    116.00 173.00   1.00    3.00    --  100.00  30.00-150.00   57
 27  ω     59.00  85.00   1.00    3.00    --  100.00 -45.00  60.00   26
 28  ω     76.00 104.00   1.00    3.00    --  100.00  45.00 -90.00   28
 29  ω     33.00  60.00   1.00    3.00    --  100.00-125.00  60.00   27
 30  ω     75.00 120.00   1.00    3.00    --  100.00-125.00-180.00   45
 31  ω     96.00 121.00   1.00    3.00    --  100.00-125.00  60.00   25
 32  ω     53.00 120.00   1.00    3.00    --  100.00-125.00 -30.00   67
 33  ω     76.00 115.00   1.00    3.00    --  100.00 125.00 -30.00   39
 34  ω    129.00 174.00   1.00    3.00    --  100.00 125.00 -30.00   45
 35  ω     77.00 161.00   1.00    3.00    --  100.00  45.00-180.00   84
 36  ω     95.00 144.00   1.00    3.00    --  100.00  30.00   0.00   49
 37  ω     82.00 109.00   1.00    3.00    --  100.00 -94.00   0.00   27
 38  ω     36.00  62.00   1.00    3.00    --  100.00-125.00-180.00   26
 39  ω     91.00 119.00   1.00    3.00    --  100.00 -45.00  60.00   28
 40  ω     64.00  91.00   1.00    3.00    --  100.00 -61.00 -30.00   27
 41  ω     31.00  83.00   1.00    3.00    --  100.00 -94.00 150.00   52
 42  ω     63.00  89.00   1.00    3.00    --  100.00-125.00 -90.00   26
 43  ω     76.00 171.00   1.00    3.00    --  100.00  45.00 -60.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0145489000
_diffrn_orient_matrix_UB_12      0.0797317000
_diffrn_orient_matrix_UB_13      -0.0292294000
_diffrn_orient_matrix_UB_21      -0.1646035000
_diffrn_orient_matrix_UB_22      -0.0131357000
_diffrn_orient_matrix_UB_23      -0.0434105000
_diffrn_orient_matrix_UB_31      -0.0452253000
_diffrn_orient_matrix_UB_32      0.0222771000
_diffrn_orient_matrix_UB_33      0.0789781000
_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              'Nova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                10130
_reflns_number_total             10869
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 4636 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.468(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         10869
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²+0.7208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0882
_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 Ternary CH refined with riding coordinates:
 C22(H22), C36(H36), C29(H29), C37(H37)
2.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C40(H40A,H40B), C65(H65A,H65B), C33(H33A,H33B), C51(H51A,
 H51B), C52(H52A,H52B)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C21(H21), C23(H23), C26(H26), C32(H32), C47(H47), C55(H55),
 C56(H56), C57(H57), C60(H60), C64(H64), C68(H68), C71(H71), C72(H72), C74(H74),
  C75(H75), C15(H15), C25(H25), C28(H28), C30(H30), C38(H38), C42(H42),
 C45(H45), C49(H49), C59(H59), C63(H63), C66(H66), C67(H67), C69(H69), C70(H70),
  C73(H73), C76(H76)
2.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C62(H62A,H62B,H62C), C24(H24A,H24B,H24C), C58(H58A,H58B,
 H58C)
;
_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 0.81594(12) 0.26808(5) 0.87993(6) 0.0222(2) Uani 1 1 d . . . . .
O1 O 1.0139(4) 0.28413(17) 0.67777(18) 0.0182(6) Uani 1 1 d . . . . .
F4 F 1.2923(4) 0.54812(18) 0.77418(17) 0.0420(8) Uani 1 1 d . . . . .
O6 O 0.8554(4) 0.3278(2) 0.93481(19) 0.0354(9) Uani 1 1 d . . . . .
O7 O 0.8005(4) 0.1960(2) 0.91037(19) 0.0273(7) Uani 1 1 d . . . . .
N9 N 0.9482(4) 0.2614(2) 0.8286(2) 0.0178(7) Uani 1 1 d . . . . .
N11 N 1.0999(4) 0.1588(2) 0.8102(2) 0.0203(7) Uani 1 1 d . . . . .
N14 N 1.0000(5) 0.3295(2) 0.8091(2) 0.0191(7) Uani 1 1 d . . . . .
C16 C 1.0596(5) 0.1592(2) 0.6692(2) 0.0177(8) Uani 1 1 d . . . . .
C18 C 1.2061(6) 0.0935(3) 0.5933(3) 0.0248(9) Uani 1 1 d . . . . .
H18 H 1.231997 0.082269 0.543368 0.030 Uiso 1 1 calc R . . . .
C20 C 1.2691(5) 0.1012(3) 0.9333(2) 0.0200(9) Uani 1 1 d . . . . .
C21 C 1.2482(5) 0.0768(3) 0.7415(3) 0.0234(9) Uani 1 1 d . . . . .
H21 H 1.299825 0.053571 0.790903 0.028 Uiso 1 1 calc R . . . .
C22 C 0.9570(5) 0.1966(2) 0.7775(2) 0.0166(8) Uani 1 1 d . . . . .
H22 H 0.873931 0.162729 0.780082 0.020 Uiso 1 1 calc R . . . .
C23 C 0.5514(5) 0.2349(3) 0.7704(2) 0.0206(9) Uani 1 1 d . . . . .
H23 H 0.565325 0.186564 0.791061 0.025 Uiso 1 1 calc R . . . .
C26 C 0.9585(5) 0.4357(2) 0.6170(2) 0.0219(9) Uani 1 1 d . . . . .
H26 H 0.881247 0.409724 0.580368 0.026 Uiso 1 1 calc R . . . .
C31 C 1.0153(5) 0.4099(2) 0.6954(3) 0.0207(9) Uani 1 1 d . . . . .
C32 C 1.0911(5) 0.1441(2) 0.5934(2) 0.0206(8) Uani 1 1 d . . . . .
H32 H 1.037571 0.166826 0.544163 0.025 Uiso 1 1 calc R . . . .
C34 C 0.7929(5) 0.2082(3) 0.6312(2) 0.0220(9) Uani 1 1 d . . . . .
H34A H 0.727846 0.241181 0.652202 0.033 Uiso 1 1 calc GR . . . .
H34B H 0.756526 0.158162 0.631788 0.033 Uiso 1 1 calc GR . . . .
H34C H 0.792871 0.221955 0.574813 0.033 Uiso 1 1 calc GR . . . .
C35 C 1.1387(5) 0.1278(2) 0.7404(2) 0.0207(9) Uani 1 1 d . . . . .
C36 C 0.9581(4) 0.3398(3) 0.7199(2) 0.0186(8) Uani 1 1 d . . . . .
H36 H 0.847103 0.339985 0.700986 0.022 Uiso 1 1 calc R . . . .
C39 C 1.1095(5) 0.1149(3) 0.8833(2) 0.0226(9) Uani 1 1 d . . . . .
H39A H 1.060878 0.067402 0.866557 0.027 Uiso 1 1 calc R . . . .
H39B H 1.053767 0.139446 0.918840 0.027 Uiso 1 1 calc R . . . .
C40 C 1.1621(5) 0.3383(3) 0.8437(2) 0.0202(9) Uani 1 1 d . . . . .
H40A H 1.218274 0.308570 0.812423 0.024 Uiso 1 1 calc R . . . .
H40B H 1.190057 0.322645 0.901949 0.024 Uiso 1 1 calc R . . . .
C41 C 0.4106(5) 0.3213(3) 0.6744(3) 0.0247(9) Uani 1 1 d . . . . .
C47 C 0.6250(5) 0.3612(3) 0.7786(3) 0.0263(10) Uani 1 1 d . . . . .
H47 H 0.689881 0.398787 0.804703 0.032 Uiso 1 1 calc R . . . .
C48 C 1.1332(5) 0.4479(2) 0.7517(2) 0.0210(9) Uani 1 1 d . . . . .
C53 C 0.6488(5) 0.2894(3) 0.8057(2) 0.0207(9) Uani 1 1 d . . . . .
C54 C 0.9504(5) 0.2132(2) 0.6855(2) 0.0178(8) Uani 1 1 d . . . . .
C55 C 1.2795(5) 0.0609(3) 0.6647(3) 0.0256(9) Uani 1 1 d . . . . .
H55 H 1.354646 0.026259 0.662989 0.031 Uiso 1 1 calc R . . . .
C56 C 1.0137(6) 0.4999(3) 0.5909(3) 0.0297(10) Uani 1 1 d . . . . .
H56 H 0.975573 0.516960 0.536277 0.036 Uiso 1 1 calc R . . . .
C57 C 0.5064(5) 0.3769(3) 0.7135(3) 0.0270(10) Uani 1 1 d . . . . .
H57 H 0.489127 0.425651 0.694820 0.032 Uiso 1 1 calc R . . . .
C60 C 0.4362(5) 0.2511(3) 0.7063(3) 0.0242(9) Uani 1 1 d . . . . .
H60 H 0.370140 0.213235 0.681886 0.029 Uiso 1 1 calc R . . . .
C62 C 0.2893(5) 0.3380(3) 0.5992(3) 0.0332(11) Uani 1 1 d . . . . .
H62A H 0.257977 0.388710 0.601092 0.050 Uiso 1 1 calc GR . . . .
H62B H 0.204450 0.305728 0.597316 0.050 Uiso 1 1 calc GR . . . .
H62C H 0.326459 0.330308 0.549948 0.050 Uiso 1 1 calc GR . . . .
C64 C 1.2991(5) 0.0411(3) 0.9852(2) 0.0237(9) Uani 1 1 d . . . . .
H64 H 1.222420 0.007012 0.985791 0.028 Uiso 1 1 calc R . . . .
C65 C 1.1963(6) 0.4186(3) 0.8368(3) 0.0266(10) Uani 1 1 d . . . . .
H65A H 1.154745 0.446442 0.876459 0.032 Uiso 1 1 calc R . . . .
H65B H 1.305474 0.425631 0.851707 0.032 Uiso 1 1 calc R . . . .
C68 C 1.3828(5) 0.1503(3) 0.9324(2) 0.0241(9) Uani 1 1 d . . . . .
H68 H 1.363168 0.191524 0.897185 0.029 Uiso 1 1 calc R . . . .
C71 C 1.1236(6) 0.5383(3) 0.6447(3) 0.0309(11) Uani 1 1 d . . . . .
H71 H 1.159678 0.583109 0.629045 0.037 Uiso 1 1 calc R . . . .
C72 C 1.5230(5) 0.1400(3) 0.9820(3) 0.0296(11) Uani 1 1 d . . . . .
H72 H 1.599275 0.174086 0.980721 0.036 Uiso 1 1 calc R . . . .
C74 C 1.4390(6) 0.0306(3) 1.0358(3) 0.0306(10) Uani 1 1 d . . . . .
H74 H 1.457483 -0.010012 1.071923 0.037 Uiso 1 1 calc R . . . .
C75 C 1.5545(5) 0.0798(4) 1.0342(3) 0.0340(12) Uani 1 1 d . . . . .
H75 H 1.651834 0.072164 1.067863 0.041 Uiso 1 1 calc R . . . .
C77 C 1.1791(6) 0.5096(3) 0.7216(3) 0.0339(11) Uani 1 1 d . . . . .
S2 S 0.81609(12) 0.31015(5) 0.38005(6) 0.0220(2) Uani 1 1 d . . . . .
O2 O 1.0123(3) 0.29565(17) 0.17785(17) 0.0176(6) Uani 1 1 d . . . . .
F3 F 1.2922(4) 0.03070(19) 0.27444(17) 0.0433(8) Uani 1 1 d . . . . .
O5 O 0.8566(4) 0.2499(2) 0.43557(17) 0.0296(8) Uani 1 1 d . . . . .
O8 O 0.8017(4) 0.3816(2) 0.41063(18) 0.0297(8) Uani 1 1 d . . . . .
N10 N 0.9490(4) 0.3181(2) 0.3304(2) 0.0212(8) Uani 1 1 d . . . . .
N12 N 1.0984(4) 0.4212(2) 0.3092(2) 0.0190(7) Uani 1 1 d . . . . .
N13 N 1.0001(4) 0.2491(2) 0.3080(2) 0.0183(7) Uani 1 1 d . . . . .
C15 C 0.9596(5) 0.1419(3) 0.1161(2) 0.0225(9) Uani 1 1 d . . . . .
H15 H 0.882973 0.168342 0.079534 0.027 Uiso 1 1 calc R . . . .
C17 C 1.2676(5) 0.4752(3) 0.4334(2) 0.0220(9) Uani 1 1 d . . . . .
C19 C 1.0575(5) 0.4191(2) 0.1675(3) 0.0211(9) Uani 1 1 d . . . . .
C24 C 0.7924(5) 0.3705(3) 0.1317(2) 0.0229(9) Uani 1 1 d . . . . .
H24A H 0.797347 0.363330 0.074535 0.034 Uiso 1 1 calc GR . . . .
H24B H 0.750767 0.418676 0.137461 0.034 Uiso 1 1 calc GR . . . .
H24C H 0.728910 0.332987 0.146738 0.034 Uiso 1 1 calc GR . . . .
C25 C 0.5552(5) 0.3437(3) 0.2715(3) 0.0241(9) Uani 1 1 d . . . . .
H25 H 0.571678 0.392243 0.291081 0.029 Uiso 1 1 calc R . . . .
C27 C 0.4113(5) 0.2557(3) 0.1745(3) 0.0254(10) Uani 1 1 d . . . . .
C28 C 1.2500(5) 0.5029(3) 0.2396(3) 0.0235(9) Uani 1 1 d . . . . .
H28 H 1.301353 0.527249 0.288230 0.028 Uiso 1 1 calc R . . . .
C29 C 0.9560(5) 0.2385(2) 0.2209(2) 0.0184(8) Uani 1 1 d . . . . .
H29 H 0.845034 0.237204 0.202398 0.022 Uiso 1 1 calc R . . . .
C30 C 1.2043(6) 0.4830(3) 0.0927(3) 0.0245(10) Uani 1 1 d . . . . .
H30 H 1.230111 0.492600 0.042313 0.029 Uiso 1 1 calc R . . . .
C33 C 1.1595(5) 0.2395(3) 0.3439(2) 0.0217(9) Uani 1 1 d . . . . .
H33A H 1.184575 0.254220 0.402487 0.026 Uiso 1 1 calc R . . . .
H33B H 1.217232 0.270230 0.314507 0.026 Uiso 1 1 calc R . . . .
C37 C 0.9580(5) 0.3822(3) 0.2808(2) 0.0207(9) Uani 1 1 d . . . . .
H37 H 0.874916 0.415910 0.283886 0.025 Uiso 1 1 calc R . . . .
C38 C 0.6261(5) 0.2165(3) 0.2797(3) 0.0271(10) Uani 1 1 d . . . . .
H38 H 0.689381 0.178268 0.305672 0.033 Uiso 1 1 calc R . . . .
C42 C 1.0921(5) 0.4345(3) 0.0944(3) 0.0227(9) Uani 1 1 d . . . . .
H42 H 1.038706 0.411799 0.045108 0.027 Uiso 1 1 calc R . . . .
C43 C 1.1403(5) 0.4502(2) 0.2427(2) 0.0196(8) Uani 1 1 d . . . . .
C44 C 0.9480(5) 0.3652(2) 0.1880(2) 0.0188(8) Uani 1 1 d . . . . .
C45 C 1.1257(6) 0.0401(3) 0.1443(3) 0.0308(11) Uani 1 1 d . . . . .
H45 H 1.163185 -0.003709 0.127018 0.037 Uiso 1 1 calc R . . . .
C46 C 0.6524(5) 0.2879(3) 0.3079(3) 0.0222(9) Uani 1 1 d . . . . .
C49 C 0.4317(5) 0.3268(3) 0.2051(3) 0.0239(9) Uani 1 1 d . . . . .
H49 H 0.362911 0.363827 0.181408 0.029 Uiso 1 1 calc R . . . .
C50 C 1.0195(5) 0.1679(2) 0.1970(2) 0.0180(9) Uani 1 1 d . . . . .
C51 C 1.1982(5) 0.1594(2) 0.3365(3) 0.0238(9) Uani 1 1 d . . . . .
H51A H 1.307550 0.153552 0.349212 0.029 Uiso 1 1 calc R . . . .
H51B H 1.160177 0.130223 0.376494 0.029 Uiso 1 1 calc R . . . .
C52 C 1.1123(5) 0.4645(3) 0.3845(2) 0.0236(9) Uani 1 1 d . . . . .
H52A H 1.055286 0.440120 0.419581 0.028 Uiso 1 1 calc R . . . .
H52B H 1.066548 0.512736 0.369118 0.028 Uiso 1 1 calc R . . . .
C58 C 0.2884(5) 0.2406(3) 0.0994(3) 0.0328(11) Uani 1 1 d . . . . .
H58A H 0.193849 0.257844 0.108548 0.049 Uiso 1 1 calc GR . . . .
H58B H 0.282358 0.188159 0.088669 0.049 Uiso 1 1 calc GR . . . .
H58C H 0.308950 0.266025 0.052050 0.049 Uiso 1 1 calc GR . . . .
C59 C 1.0123(5) 0.0787(3) 0.0907(2) 0.0245(9) Uani 1 1 d . . . . .
H59 H 0.971760 0.061074 0.036604 0.029 Uiso 1 1 calc R . . . .
C61 C 1.1295(5) 0.1326(2) 0.2498(2) 0.0241(9) Uani 1 1 d . . . . .
C63 C 0.5068(6) 0.2017(3) 0.2135(3) 0.0308(10) Uani 1 1 d . . . . .
H63 H 0.490346 0.153002 0.194372 0.037 Uiso 1 1 calc R . . . .
C66 C 1.5519(5) 0.4990(3) 0.5341(3) 0.0317(11) Uani 1 1 d . . . . .
H66 H 1.647815 0.505953 0.569651 0.038 Uiso 1 1 calc R . . . .
C67 C 1.3832(5) 0.4272(3) 0.4317(2) 0.0271(10) Uani 1 1 d . . . . .
H67 H 1.365479 0.386034 0.396382 0.032 Uiso 1 1 calc R . . . .
C69 C 1.4417(6) 0.5474(3) 0.5349(3) 0.0344(11) Uani 1 1 d . . . . .
H69 H 1.461342 0.588914 0.569555 0.041 Uiso 1 1 calc R . . . .
C70 C 1.5259(5) 0.4400(3) 0.4822(3) 0.0318(11) Uani 1 1 d . . . . .
H70 H 1.604861 0.407573 0.480550 0.038 Uiso 1 1 calc R . . . .
C73 C 1.2817(5) 0.5186(3) 0.1656(3) 0.0251(9) Uani 1 1 d . . . . .
H73 H 1.356087 0.553493 0.163420 0.030 Uiso 1 1 calc R . . . .
C76 C 1.2988(5) 0.5358(3) 0.4845(2) 0.0264(10) Uani 1 1 d . . . . .
H76 H 1.222131 0.569900 0.485215 0.032 Uiso 1 1 calc R . . . .
C78 C 1.1823(6) 0.0665(2) 0.2228(2) 0.0247(9) 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
S1 O6 1.421(4) . ?
S1 O7 1.439(4) . ?
S1 N9 1.668(4) . ?
S1 C53 1.777(4) . ?
O1 C36 1.413(5) . ?
O1 C54 1.450(5) . ?
F4 C77 1.387(6) . ?
N9 N14 1.407(5) . ?
N9 C22 1.481(5) . ?
N11 C22 1.478(5) . ?
N11 C35 1.426(5) . ?
N11 C39 1.452(6) . ?
N14 C36 1.463(4) . ?
N14 C40 1.482(6) . ?
C16 C32 1.400(5) . ?
C16 C35 1.367(6) . ?
C16 C54 1.491(6) . ?
C18 H18 0.9500 . ?
C18 C32 1.415(7) . ?
C18 C55 1.362(7) . ?
C20 C39 1.533(6) . ?
C20 C64 1.392(6) . ?
C20 C68 1.391(6) . ?
C21 H21 0.9500 . ?
C21 C35 1.379(7) . ?
C21 C55 1.420(6) . ?
C22 H22 1.0000 . ?
C22 C54 1.560(5) . ?
C23 H23 0.9500 . ?
C23 C53 1.382(7) . ?
C23 C60 1.350(7) . ?
C26 H26 0.9500 . ?
C26 C31 1.374(6) . ?
C26 C56 1.400(7) . ?
C31 C36 1.489(6) . ?
C31 C48 1.438(6) . ?
C32 H32 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C54 1.522(5) . ?
C36 H36 1.0000 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C65 1.520(7) . ?
C41 C57 1.405(7) . ?
C41 C60 1.395(7) . ?
C41 C62 1.501(6) . ?
C47 H47 0.9500 . ?
C47 C53 1.395(7) . ?
C47 C57 1.376(7) . ?
C48 C65 1.504(6) . ?
C48 C77 1.352(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C56 C71 1.378(7) . ?
C57 H57 0.9500 . ?
C60 H60 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C64 H64 0.9500 . ?
C64 C74 1.378(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C68 H68 0.9500 . ?
C68 C72 1.374(6) . ?
C71 H71 0.9500 . ?
C71 C77 1.372(7) . ?
C72 H72 0.9500 . ?
C72 C75 1.397(8) . ?
C74 H74 0.9500 . ?
C74 C75 1.408(7) . ?
C75 H75 0.9500 . ?
S2 O5 1.436(4) . ?
S2 O8 1.427(4) . ?
S2 N10 1.656(4) . ?
S2 C46 1.741(5) . ?
O2 C29 1.444(5) . ?
O2 C44 1.439(5) . ?
F3 C78 1.337(5) . ?
N10 N13 1.436(5) . ?
N10 C37 1.457(6) . ?
N12 C37 1.459(6) . ?
N12 C43 1.378(6) . ?
N12 C52 1.470(5) . ?
N13 C29 1.430(5) . ?
N13 C33 1.464(6) . ?
C15 H15 0.9500 . ?
C15 C50 1.416(5) . ?
C15 C59 1.368(7) . ?
C17 C52 1.486(6) . ?
C17 C67 1.395(6) . ?
C17 C76 1.391(6) . ?
C19 C42 1.372(6) . ?
C19 C43 1.424(6) . ?
C19 C44 1.519(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C44 1.521(6) . ?
C25 H25 0.9500 . ?
C25 C46 1.401(7) . ?
C25 C49 1.423(7) . ?
C27 C49 1.400(6) . ?
C27 C58 1.501(6) . ?
C27 C63 1.383(7) . ?
C28 H28 0.9500 . ?
C28 C43 1.415(7) . ?
C28 C73 1.374(6) . ?
C29 H29 1.0000 . ?
C29 C50 1.520(5) . ?
C30 H30 0.9500 . ?
C30 C42 1.376(7) . ?
C30 C73 1.417(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C51 1.527(6) . ?
C37 H37 1.0000 . ?
C37 C44 1.568(5) . ?
C38 H38 0.9500 . ?
C38 C46 1.397(7) . ?
C38 C63 1.388(7) . ?
C42 H42 0.9500 . ?
C45 H45 0.9500 . ?
C45 C59 1.398(7) . ?
C45 C78 1.381(6) . ?
C49 H49 0.9500 . ?
C50 C61 1.342(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C61 1.519(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59 0.9500 . ?
C61 C78 1.425(6) . ?
C63 H63 0.9500 . ?
C66 H66 0.9500 . ?
C66 C69 1.358(8) . ?
C66 C70 1.374(8) . ?
C67 H67 0.9500 . ?
C67 C70 1.405(7) . ?
C69 H69 0.9500 . ?
C69 C76 1.402(7) . ?
C70 H70 0.9500 . ?
C73 H73 0.9500 . ?
C76 H76 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
O6 S1 O7 120.8(2) . . ?
O6 S1 N9 106.7(2) . . ?
O6 S1 C53 108.9(2) . . ?
O7 S1 N9 105.4(2) . . ?
O7 S1 C53 107.8(2) . . ?
N9 S1 C53 106.27(18) . . ?
C36 O1 C54 113.5(3) . . ?
N14 N9 S1 113.0(3) . . ?
N14 N9 C22 120.6(3) . . ?
C22 N9 S1 120.7(3) . . ?
C35 N11 C22 105.6(3) . . ?
C35 N11 C39 119.7(4) . . ?
C39 N11 C22 115.9(3) . . ?
N9 N14 C36 109.5(3) . . ?
N9 N14 C40 112.2(3) . . ?
C36 N14 C40 112.0(3) . . ?
C32 C16 C54 127.0(4) . . ?
C35 C16 C32 121.5(4) . . ?
C35 C16 C54 111.3(3) . . ?
C32 C18 H18 119.9 . . ?
C55 C18 H18 119.9 . . ?
C55 C18 C32 120.1(4) . . ?
C64 C20 C39 119.3(4) . . ?
C68 C20 C39 121.4(4) . . ?
C68 C20 C64 119.1(4) . . ?
C35 C21 H21 121.9 . . ?
C35 C21 C55 116.3(4) . . ?
C55 C21 H21 121.9 . . ?
N9 C22 H22 108.8 . . ?
N9 C22 C54 114.9(3) . . ?
N11 C22 N9 109.6(3) . . ?
N11 C22 H22 108.8 . . ?
N11 C22 C54 105.8(3) . . ?
C54 C22 H22 108.8 . . ?
C53 C23 H23 120.4 . . ?
C53 C23 C60 119.2(4) . . ?
C60 C23 H23 120.4 . . ?
C31 C26 H26 119.8 . . ?
C31 C26 C56 120.5(4) . . ?
C56 C26 H26 119.8 . . ?
C26 C31 C36 118.9(4) . . ?
C26 C31 C48 120.7(4) . . ?
C48 C31 C36 120.2(4) . . ?
C16 C32 C18 117.2(4) . . ?
C16 C32 H32 121.4 . . ?
C18 C32 H32 121.4 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C54 C34 H34A 109.5 . . ?
C54 C34 H34B 109.5 . . ?
C54 C34 H34C 109.5 . . ?
C16 C35 N11 111.0(4) . . ?
C16 C35 C21 122.2(4) . . ?
C21 C35 N11 126.6(4) . . ?
O1 C36 N14 112.3(4) . . ?
O1 C36 C31 106.8(3) . . ?
O1 C36 H36 108.6 . . ?
N14 C36 C31 111.9(4) . . ?
N14 C36 H36 108.6 . . ?
C31 C36 H36 108.6 . . ?
N11 C39 C20 113.8(4) . . ?
N11 C39 H39A 108.8 . . ?
N11 C39 H39B 108.8 . . ?
C20 C39 H39A 108.8 . . ?
C20 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
N14 C40 H40A 110.4 . . ?
N14 C40 H40B 110.4 . . ?
N14 C40 C65 106.7(4) . . ?
H40A C40 H40B 108.6 . . ?
C65 C40 H40A 110.4 . . ?
C65 C40 H40B 110.4 . . ?
C57 C41 C62 120.0(5) . . ?
C60 C41 C57 117.8(4) . . ?
C60 C41 C62 122.1(4) . . ?
C53 C47 H47 120.4 . . ?
C57 C47 H47 120.4 . . ?
C57 C47 C53 119.2(4) . . ?
C31 C48 C65 120.3(4) . . ?
C77 C48 C31 114.9(4) . . ?
C77 C48 C65 124.7(4) . . ?
C23 C53 S1 120.4(4) . . ?
C23 C53 C47 120.8(4) . . ?
C47 C53 S1 118.6(4) . . ?
O1 C54 C16 105.8(3) . . ?
O1 C54 C22 110.3(3) . . ?
O1 C54 C34 110.7(3) . . ?
C16 C54 C22 100.9(3) . . ?
C16 C54 C34 116.5(4) . . ?
C34 C54 C22 112.2(3) . . ?
C18 C55 C21 122.5(4) . . ?
C18 C55 H55 118.7 . . ?
C21 C55 H55 118.7 . . ?
C26 C56 H56 120.2 . . ?
C26 C56 C71 119.7(4) . . ?
C71 C56 H56 120.2 . . ?
C41 C57 H57 119.8 . . ?
C47 C57 C41 120.5(5) . . ?
C47 C57 H57 119.7 . . ?
C23 C60 C41 122.4(4) . . ?
C23 C60 H60 118.8 . . ?
C41 C60 H60 118.8 . . ?
C41 C62 H62A 109.5 . . ?
C41 C62 H62B 109.5 . . ?
C41 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C20 C64 H64 119.7 . . ?
C74 C64 C20 120.6(4) . . ?
C74 C64 H64 119.7 . . ?
C40 C65 H65A 109.1 . . ?
C40 C65 H65B 109.1 . . ?
C48 C65 C40 112.4(4) . . ?
C48 C65 H65A 109.1 . . ?
C48 C65 H65B 109.1 . . ?
H65A C65 H65B 107.9 . . ?
C20 C68 H68 119.6 . . ?
C72 C68 C20 120.7(4) . . ?
C72 C68 H68 119.6 . . ?
C56 C71 H71 121.1 . . ?
C77 C71 C56 117.7(5) . . ?
C77 C71 H71 121.1 . . ?
C68 C72 H72 119.7 . . ?
C68 C72 C75 120.7(5) . . ?
C75 C72 H72 119.7 . . ?
C64 C74 H74 119.9 . . ?
C64 C74 C75 120.3(5) . . ?
C75 C74 H74 119.9 . . ?
C72 C75 C74 118.5(5) . . ?
C72 C75 H75 120.7 . . ?
C74 C75 H75 120.7 . . ?
C48 C77 F4 116.7(4) . . ?
C48 C77 C71 126.4(4) . . ?
C71 C77 F4 116.9(4) . . ?
O5 S2 O8 120.6(2) . . ?
O5 S2 N10 106.6(2) . . ?
O5 S2 C46 108.3(2) . . ?
O8 S2 N10 104.3(2) . . ?
O8 S2 C46 108.8(2) . . ?
N10 S2 C46 107.55(19) . . ?
C29 O2 C44 112.0(3) . . ?
N13 N10 S2 112.8(3) . . ?
N13 N10 C37 119.7(3) . . ?
C37 N10 S2 120.9(3) . . ?
C37 N12 C52 115.4(3) . . ?
C43 N12 C37 109.4(3) . . ?
C43 N12 C52 120.3(4) . . ?
N10 N13 C33 111.4(3) . . ?
C29 N13 N10 111.0(3) . . ?
C29 N13 C33 114.2(3) . . ?
C50 C15 H15 120.1 . . ?
C59 C15 H15 120.1 . . ?
C59 C15 C50 119.9(4) . . ?
C67 C17 C52 123.4(4) . . ?
C76 C17 C52 118.2(4) . . ?
C76 C17 C67 118.4(4) . . ?
C42 C19 C43 121.0(4) . . ?
C42 C19 C44 130.9(4) . . ?
C43 C19 C44 107.8(4) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C44 C24 H24A 109.5 . . ?
C44 C24 H24B 109.5 . . ?
C44 C24 H24C 109.5 . . ?
C46 C25 H25 120.3 . . ?
C49 C25 H25 120.3 . . ?
C49 C25 C46 119.3(5) . . ?
C49 C27 C58 119.1(5) . . ?
C63 C27 C49 118.9(4) . . ?
C63 C27 C58 122.0(5) . . ?
C43 C28 H28 120.2 . . ?
C73 C28 H28 120.2 . . ?
C73 C28 C43 119.5(4) . . ?
O2 C29 H29 109.5 . . ?
O2 C29 C50 106.1(3) . . ?
N13 C29 O2 111.4(3) . . ?
N13 C29 H29 109.5 . . ?
N13 C29 C50 110.8(3) . . ?
C50 C29 H29 109.5 . . ?
C42 C30 H30 119.8 . . ?
C42 C30 C73 120.4(4) . . ?
C73 C30 H30 119.8 . . ?
N13 C33 H33A 110.0 . . ?
N13 C33 H33B 110.0 . . ?
N13 C33 C51 108.5(4) . . ?
H33A C33 H33B 108.4 . . ?
C51 C33 H33A 110.0 . . ?
C51 C33 H33B 110.0 . . ?
N10 C37 N12 112.5(3) . . ?
N10 C37 H37 108.5 . . ?
N10 C37 C44 114.1(4) . . ?
N12 C37 H37 108.5 . . ?
N12 C37 C44 104.6(3) . . ?
C44 C37 H37 108.5 . . ?
C46 C38 H38 120.2 . . ?
C63 C38 H38 120.2 . . ?
C63 C38 C46 119.6(5) . . ?
C19 C42 C30 119.8(4) . . ?
C19 C42 H42 120.1 . . ?
C30 C42 H42 120.1 . . ?
N12 C43 C19 111.4(4) . . ?
N12 C43 C28 130.1(4) . . ?
C28 C43 C19 118.5(4) . . ?
O2 C44 C19 103.4(3) . . ?
O2 C44 C24 109.9(3) . . ?
O2 C44 C37 111.7(3) . . ?
C19 C44 C24 113.8(4) . . ?
C19 C44 C37 102.4(3) . . ?
C24 C44 C37 114.8(3) . . ?
C59 C45 H45 120.5 . . ?
C78 C45 H45 120.5 . . ?
C78 C45 C59 118.9(5) . . ?
C25 C46 S2 119.3(4) . . ?
C38 C46 S2 120.4(4) . . ?
C38 C46 C25 120.0(4) . . ?
C25 C49 C27 120.0(4) . . ?
C25 C49 H49 120.0 . . ?
C27 C49 H49 120.0 . . ?
C15 C50 C29 117.0(4) . . ?
C61 C50 C15 121.7(4) . . ?
C61 C50 C29 121.2(4) . . ?
C33 C51 H51A 109.7 . . ?
C33 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
C61 C51 C33 109.8(4) . . ?
C61 C51 H51A 109.7 . . ?
C61 C51 H51B 109.7 . . ?
N12 C52 C17 114.5(3) . . ?
N12 C52 H52A 108.6 . . ?
N12 C52 H52B 108.6 . . ?
C17 C52 H52A 108.6 . . ?
C17 C52 H52B 108.6 . . ?
H52A C52 H52B 107.6 . . ?
C27 C58 H58A 109.5 . . ?
C27 C58 H58B 109.5 . . ?
C27 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C15 C59 C45 120.1(4) . . ?
C15 C59 H59 120.0 . . ?
C45 C59 H59 120.0 . . ?
C50 C61 C51 123.2(4) . . ?
C50 C61 C78 117.8(4) . . ?
C78 C61 C51 119.0(4) . . ?
C27 C63 C38 122.0(5) . . ?
C27 C63 H63 119.0 . . ?
C38 C63 H63 119.0 . . ?
C69 C66 H66 119.7 . . ?
C69 C66 C70 120.5(5) . . ?
C70 C66 H66 119.7 . . ?
C17 C67 H67 120.1 . . ?
C70 C67 C17 119.8(5) . . ?
C70 C67 H67 120.1 . . ?
C66 C69 H69 120.1 . . ?
C66 C69 C76 119.8(5) . . ?
C76 C69 H69 120.1 . . ?
C66 C70 C67 120.4(5) . . ?
C66 C70 H70 119.8 . . ?
C67 C70 H70 119.8 . . ?
C28 C73 C30 120.5(4) . . ?
C28 C73 H73 119.8 . . ?
C30 C73 H73 119.8 . . ?
C17 C76 C69 121.0(5) . . ?
C17 C76 H76 119.5 . . ?
C69 C76 H76 119.5 . . ?
F3 C78 C45 119.6(4) . . ?
F3 C78 C61 118.8(4) . . ?
C45 C78 C61 121.6(4) . . ?

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 N9 N14 C36 -113.4(3) . . . . ?
S1 N9 N14 C40 121.6(3) . . . . ?
S1 N9 C22 N11 -117.9(3) . . . . ?
S1 N9 C22 C54 123.2(3) . . . . ?
O6 S1 N9 N14 -37.8(3) . . . . ?
O6 S1 N9 C22 168.5(3) . . . . ?
O6 S1 C53 C23 -150.5(3) . . . . ?
O6 S1 C53 C47 35.2(4) . . . . ?
O7 S1 N9 N14 -167.5(3) . . . . ?
O7 S1 N9 C22 38.9(4) . . . . ?
O7 S1 C53 C23 -17.7(4) . . . . ?
O7 S1 C53 C47 168.0(3) . . . . ?
N9 S1 C53 C23 94.9(4) . . . . ?
N9 S1 C53 C47 -79.4(4) . . . . ?
N9 N14 C36 O1 -57.7(4) . . . . ?
N9 N14 C36 C31 -177.8(3) . . . . ?
N9 N14 C40 C65 -166.4(3) . . . . ?
N9 C22 C54 O1 30.2(5) . . . . ?
N9 C22 C54 C16 141.7(3) . . . . ?
N9 C22 C54 C34 -93.7(4) . . . . ?
N11 C22 C54 O1 -90.9(4) . . . . ?
N11 C22 C54 C16 20.6(4) . . . . ?
N11 C22 C54 C34 145.3(4) . . . . ?
N14 N9 C22 N11 90.4(4) . . . . ?
N14 N9 C22 C54 -28.5(5) . . . . ?
N14 C40 C65 C48 -50.6(5) . . . . ?
C20 C64 C74 C75 -1.5(7) . . . . ?
C20 C68 C72 C75 0.1(7) . . . . ?
C22 N9 N14 C36 40.3(5) . . . . ?
C22 N9 N14 C40 -84.7(4) . . . . ?
C22 N11 C35 C16 17.2(5) . . . . ?
C22 N11 C35 C21 -167.4(4) . . . . ?
C22 N11 C39 C20 -157.8(4) . . . . ?
C26 C31 C36 O1 71.4(5) . . . . ?
C26 C31 C36 N14 -165.4(4) . . . . ?
C26 C31 C48 C65 -179.0(4) . . . . ?
C26 C31 C48 C77 1.1(6) . . . . ?
C26 C56 C71 C77 2.7(8) . . . . ?
C31 C26 C56 C71 -1.4(7) . . . . ?
C31 C48 C65 C40 19.3(6) . . . . ?
C31 C48 C77 F4 179.7(4) . . . . ?
C31 C48 C77 C71 0.5(8) . . . . ?
C32 C16 C35 N11 172.1(4) . . . . ?
C32 C16 C35 C21 -3.4(7) . . . . ?
C32 C16 C54 O1 -71.3(5) . . . . ?
C32 C16 C54 C22 173.8(4) . . . . ?
C32 C16 C54 C34 52.1(6) . . . . ?
C32 C18 C55 C21 -1.5(7) . . . . ?
C35 N11 C22 N9 -147.8(3) . . . . ?
C35 N11 C22 C54 -23.4(4) . . . . ?
C35 N11 C39 C20 73.9(5) . . . . ?
C35 C16 C32 C18 1.5(6) . . . . ?
C35 C16 C54 O1 104.0(4) . . . . ?
C35 C16 C54 C22 -10.9(5) . . . . ?
C35 C16 C54 C34 -132.6(4) . . . . ?
C35 C21 C55 C18 -0.3(7) . . . . ?
C36 O1 C54 C16 -157.5(3) . . . . ?
C36 O1 C54 C22 -49.2(4) . . . . ?
C36 O1 C54 C34 75.5(4) . . . . ?
C36 N14 C40 C65 70.0(5) . . . . ?
C36 C31 C48 C65 -2.1(6) . . . . ?
C36 C31 C48 C77 177.9(4) . . . . ?
C39 N11 C22 N9 77.2(5) . . . . ?
C39 N11 C22 C54 -158.3(4) . . . . ?
C39 N11 C35 C16 150.1(4) . . . . ?
C39 N11 C35 C21 -34.5(7) . . . . ?
C39 C20 C64 C74 -174.8(4) . . . . ?
C39 C20 C68 C72 175.4(4) . . . . ?
C40 N14 C36 O1 67.4(5) . . . . ?
C40 N14 C36 C31 -52.6(5) . . . . ?
C48 C31 C36 O1 -105.5(4) . . . . ?
C48 C31 C36 N14 17.7(5) . . . . ?
C53 S1 N9 N14 78.3(3) . . . . ?
C53 S1 N9 C22 -75.4(4) . . . . ?
C53 C23 C60 C41 -0.6(7) . . . . ?
C53 C47 C57 C41 -0.3(7) . . . . ?
C54 O1 C36 N14 65.7(4) . . . . ?
C54 O1 C36 C31 -171.3(3) . . . . ?
C54 C16 C32 C18 176.3(4) . . . . ?
C54 C16 C35 N11 -3.4(5) . . . . ?
C54 C16 C35 C21 -179.0(4) . . . . ?
C55 C18 C32 C16 1.0(7) . . . . ?
C55 C21 C35 N11 -172.1(4) . . . . ?
C55 C21 C35 C16 2.8(7) . . . . ?
C56 C26 C31 C36 -177.5(4) . . . . ?
C56 C26 C31 C48 -0.6(7) . . . . ?
C56 C71 C77 F4 178.4(5) . . . . ?
C56 C71 C77 C48 -2.4(9) . . . . ?
C57 C41 C60 C23 -2.4(7) . . . . ?
C57 C47 C53 S1 171.4(3) . . . . ?
C57 C47 C53 C23 -2.8(7) . . . . ?
C60 C23 C53 S1 -170.8(3) . . . . ?
C60 C23 C53 C47 3.3(7) . . . . ?
C60 C41 C57 C47 2.8(7) . . . . ?
C62 C41 C57 C47 -174.9(4) . . . . ?
C62 C41 C60 C23 175.3(4) . . . . ?
C64 C20 C39 N11 -156.8(4) . . . . ?
C64 C20 C68 C72 0.0(6) . . . . ?
C64 C74 C75 C72 1.6(7) . . . . ?
C65 C48 C77 F4 -0.3(7) . . . . ?
C65 C48 C77 C71 -179.5(5) . . . . ?
C68 C20 C39 N11 27.8(6) . . . . ?
C68 C20 C64 C74 0.7(6) . . . . ?
C68 C72 C75 C74 -0.9(7) . . . . ?
C77 C48 C65 C40 -160.7(5) . . . . ?
S2 N10 N13 C29 110.5(3) . . . . ?
S2 N10 N13 C33 -121.1(3) . . . . ?
S2 N10 C37 N12 120.1(3) . . . . ?
S2 N10 C37 C44 -120.9(3) . . . . ?
O2 C29 C50 C15 -72.6(5) . . . . ?
O2 C29 C50 C61 106.1(5) . . . . ?
O5 S2 N10 N13 40.4(3) . . . . ?
O5 S2 N10 C37 -168.1(3) . . . . ?
O5 S2 C46 C25 151.8(3) . . . . ?
O5 S2 C46 C38 -35.4(4) . . . . ?
O8 S2 N10 N13 169.0(3) . . . . ?
O8 S2 N10 C37 -39.6(4) . . . . ?
O8 S2 C46 C25 19.1(4) . . . . ?
O8 S2 C46 C38 -168.1(4) . . . . ?
N10 S2 C46 C25 -93.3(4) . . . . ?
N10 S2 C46 C38 79.5(4) . . . . ?
N10 N13 C29 O2 58.2(4) . . . . ?
N10 N13 C29 C50 176.0(3) . . . . ?
N10 N13 C33 C51 165.8(3) . . . . ?
N10 C37 C44 O2 -32.2(5) . . . . ?
N10 C37 C44 C19 -142.3(4) . . . . ?
N10 C37 C44 C24 93.9(4) . . . . ?
N12 C37 C44 O2 91.2(4) . . . . ?
N12 C37 C44 C19 -19.0(4) . . . . ?
N12 C37 C44 C24 -142.8(4) . . . . ?
N13 N10 C37 N12 -90.3(4) . . . . ?
N13 N10 C37 C44 28.7(5) . . . . ?
N13 C29 C50 C15 166.4(4) . . . . ?
N13 C29 C50 C61 -14.9(6) . . . . ?
N13 C33 C51 C61 47.2(5) . . . . ?
C15 C50 C61 C51 178.9(4) . . . . ?
C15 C50 C61 C78 -1.7(7) . . . . ?
C17 C67 C70 C66 0.7(7) . . . . ?
C29 O2 C44 C19 159.8(3) . . . . ?
C29 O2 C44 C24 -78.4(4) . . . . ?
C29 O2 C44 C37 50.3(4) . . . . ?
C29 N13 C33 C51 -67.5(5) . . . . ?
C29 C50 C61 C51 0.3(7) . . . . ?
C29 C50 C61 C78 179.7(4) . . . . ?
C33 N13 C29 O2 -68.7(5) . . . . ?
C33 N13 C29 C50 49.2(5) . . . . ?
C33 C51 C61 C50 -17.0(6) . . . . ?
C33 C51 C61 C78 163.6(4) . . . . ?
C37 N10 N13 C29 -41.4(5) . . . . ?
C37 N10 N13 C33 87.0(4) . . . . ?
C37 N12 C43 C19 -14.6(5) . . . . ?
C37 N12 C43 C28 166.6(5) . . . . ?
C37 N12 C52 C17 153.3(4) . . . . ?
C42 C19 C43 N12 -173.0(4) . . . . ?
C42 C19 C43 C28 6.0(6) . . . . ?
C42 C19 C44 O2 68.4(6) . . . . ?
C42 C19 C44 C24 -50.8(6) . . . . ?
C42 C19 C44 C37 -175.3(5) . . . . ?
C42 C30 C73 C28 2.7(7) . . . . ?
C43 N12 C37 N10 145.4(4) . . . . ?
C43 N12 C37 C44 21.0(4) . . . . ?
C43 N12 C52 C17 -72.1(5) . . . . ?
C43 C19 C42 C30 -2.7(7) . . . . ?
C43 C19 C44 O2 -105.1(4) . . . . ?
C43 C19 C44 C24 135.6(4) . . . . ?
C43 C19 C44 C37 11.1(5) . . . . ?
C43 C28 C73 C30 0.7(7) . . . . ?
C44 O2 C29 N13 -65.6(4) . . . . ?
C44 O2 C29 C50 173.8(3) . . . . ?
C44 C19 C42 C30 -175.5(5) . . . . ?
C44 C19 C43 N12 1.3(5) . . . . ?
C44 C19 C43 C28 -179.7(4) . . . . ?
C46 S2 N10 N13 -75.6(3) . . . . ?
C46 S2 N10 C37 75.9(4) . . . . ?
C46 C25 C49 C27 -2.5(7) . . . . ?
C46 C38 C63 C27 -0.6(7) . . . . ?
C49 C25 C46 S2 171.8(3) . . . . ?
C49 C25 C46 C38 -1.0(7) . . . . ?
C49 C27 C63 C38 -2.9(7) . . . . ?
C50 C15 C59 C45 -0.4(7) . . . . ?
C50 C61 C78 F3 179.7(4) . . . . ?
C50 C61 C78 C45 1.6(7) . . . . ?
C51 C61 C78 F3 -0.8(6) . . . . ?
C51 C61 C78 C45 -179.0(5) . . . . ?
C52 N12 C37 N10 -75.3(5) . . . . ?
C52 N12 C37 C44 160.3(4) . . . . ?
C52 N12 C43 C19 -151.6(4) . . . . ?
C52 N12 C43 C28 29.5(7) . . . . ?
C52 C17 C67 C70 -177.6(4) . . . . ?
C52 C17 C76 C69 177.2(4) . . . . ?
C58 C27 C49 C25 -174.4(4) . . . . ?
C58 C27 C63 C38 175.9(4) . . . . ?
C59 C15 C50 C29 179.8(4) . . . . ?
C59 C15 C50 C61 1.1(7) . . . . ?
C59 C45 C78 F3 -179.1(5) . . . . ?
C59 C45 C78 C61 -1.0(8) . . . . ?
C63 C27 C49 C25 4.4(7) . . . . ?
C63 C38 C46 S2 -170.2(3) . . . . ?
C63 C38 C46 C25 2.6(7) . . . . ?
C66 C69 C76 C17 0.1(7) . . . . ?
C67 C17 C52 N12 -26.0(6) . . . . ?
C67 C17 C76 C69 -1.9(6) . . . . ?
C69 C66 C70 C67 -2.6(7) . . . . ?
C70 C66 C69 C76 2.1(7) . . . . ?
C73 C28 C43 N12 173.9(4) . . . . ?
C73 C28 C43 C19 -4.9(7) . . . . ?
C73 C30 C42 C19 -1.7(7) . . . . ?
C76 C17 C52 N12 154.9(4) . . . . ?
C76 C17 C67 C70 1.5(6) . . . . ?
C78 C45 C59 C15 0.4(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 121.568
_oxdiff_exptl_absorpt_empirical_full_min 0.558
####################################################################### 
# 
# 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_ylm_r11_160810
_database_code_depnum_ccdc_archive 'CCDC 1567024'
_audit_update_record             
;
2017-11-06 deposited with the CCDC.
2018-02-15 downloaded from the CCDC.
;
_audit_creation_date             2017-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H30 Cl N3 O3 S'
_chemical_formula_sum            'C32 H30 Cl N3 O3 S'
_chemical_formula_weight         572.10
_chemical_absolute_configuration ?
_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'
Cl Cl 0.3639 0.7018 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_symmetry_space_group_name_H-M_alt 'P 1 21/c 1'
_cell_length_a                   8.6912(5)
_cell_length_b                   27.8849(16)
_cell_length_c                   11.4280(6)
_cell_angle_alpha                90.0
_cell_angle_beta                 94.876(5)
_cell_angle_gamma                90.0
_cell_volume                     2759.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9559
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.2480
_cell_measurement_theta_min      3.1550
_cell_oxdiff_angle_alpha         90.044(3)
_cell_oxdiff_angle_beta          94.824(3)
_cell_oxdiff_angle_gamma         90.021(3)
_cell_oxdiff_length_a            8.6846(4)
_cell_oxdiff_length_b            27.9013(9)
_cell_oxdiff_length_c            11.4291(4)
_cell_oxdiff_measurement_reflns_used 9559
_cell_oxdiff_volume              2759.59(18)
_shelx_estimated_absorpt_T_max   0.806
_shelx_estimated_absorpt_T_min   0.551
_exptl_absorpt_coefficient_mu    2.252
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11648
_diffrn_reflns_point_group_measured_fraction_full 0.737
_diffrn_reflns_point_group_measured_fraction_max 0.737
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.170
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.2417
_diffrn_detector_type            Onyx
_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    -20.00  64.00   1.00    3.00    --   44.52 -37.00-120.00   84
  2  ω     76.00 102.00   1.00   10.00    --  100.00  45.00-150.00   26
  3  ω     75.00 112.00   1.00    3.00    --   44.52 125.00-120.00   37
  4  ω     25.00  56.00   1.00   10.00    --  100.00 -94.00 -30.00   31
  5  ω     57.00 127.00   1.00   10.00    --  100.00 -61.00-150.00   70
  6  ω     75.00 144.00   1.00   10.00    --  100.00  30.00  30.00   69
  7  ω     78.00 117.00   1.00    3.00    --   44.52 125.00 -30.00   39
  8  ω     74.00 100.00   1.00    3.00    --   44.52 125.00 -90.00   26
  9  ω     70.00 158.00   1.00   10.00    --  100.00  77.00  60.00   88
 10  ω     34.00 124.00   1.00   10.00    --  100.00 -77.00 120.00   90
 11  ω    -93.00 -66.00   1.00   10.00    --  -90.00 -61.00 150.00   27
 12  ω   -154.00-118.00   1.00   10.00    --  -90.00 -61.00 150.00   36
 13  ω   -161.00-136.00   1.00   10.00    --  -90.00 -94.00 120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1769111000
_diffrn_orient_matrix_UB_12      0.0060999000
_diffrn_orient_matrix_UB_13      -0.0128632000
_diffrn_orient_matrix_UB_21      0.0169151000
_diffrn_orient_matrix_UB_22      0.0495194000
_diffrn_orient_matrix_UB_23      0.0594157000
_diffrn_orient_matrix_UB_31      0.0103898000
_diffrn_orient_matrix_UB_32      0.0236493000
_diffrn_orient_matrix_UB_33      -0.1208419000
_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              'Nova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.444
_reflns_Friedel_fraction_full    0.464
_reflns_Friedel_fraction_max     0.464
_reflns_number_gt                6616
_reflns_number_total             7260
_reflns_odcompleteness_completeness 99.76
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.13(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         7260
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.104
_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)+(0.0983P)²+0.2569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1370
_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 Ternary CH refined with riding coordinates:
 C19(H19), C24(H24), C21(H21), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C49(H49A,H49B), C54(H54A,H54B), C31(H31A,H31B), C53(H53A,
 H53B), C72(H72A,H72B)
2.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C27(H27), C30(H30), C42(H42), C43(H43), C45(H45), C51(H51),
 C55(H55), C59(H59), C60(H60), C61(H61), C62(H62), C65(H65), C68(H68), C69(H69),
  C75(H75), C25(H25), C28(H28), C38(H38), C40(H40), C41(H41), C44(H44),
 C46(H46), C48(H48), C57(H57), C63(H63), C64(H64), C66(H66), C67(H67), C70(H70),
  C73(H73), C74(H74)
2.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C77(H77A,H77B,H77C), C34(H34A,H34B,H34C), C76(H76A,H76B,
 H76C)
;
_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 -0.00858(15) 0.09797(5) 0.79836(11) 0.0173(3) Uani 1 1 d . . . . .
Cl1 Cl 0.5043(2) 0.25510(7) 1.26076(14) 0.0398(4) Uani 1 1 d . . . . .
O2 O 0.1664(5) 0.16351(16) 0.5138(3) 0.0180(9) Uani 1 1 d . . . . .
O5 O -0.1567(5) 0.10269(19) 0.7338(3) 0.0231(9) Uani 1 1 d . . . . .
O6 O 0.0197(5) 0.12431(18) 0.9039(3) 0.0232(9) Uani 1 1 d . . . . .
N8 N 0.3854(6) 0.14928(19) 0.7320(4) 0.0175(10) Uani 1 1 d . . . . .
C12 C 0.1817(6) 0.1902(2) 0.6226(4) 0.0176(12) Uani 1 1 d . . . . .
N13 N 0.1354(5) 0.11119(19) 0.7161(4) 0.0168(10) Uani 1 1 d . . . . .
N15 N 0.1040(6) 0.0891(2) 0.6036(4) 0.0200(11) Uani 1 1 d . . . . .
C16 C 0.0377(7) 0.1033(2) 0.3954(4) 0.0204(12) Uani 1 1 d . . . . .
C19 C 0.0583(6) 0.1259(2) 0.5176(4) 0.0148(11) Uani 1 1 d . . . . .
H19 H -0.042781 0.139749 0.536560 0.018 Uiso 1 1 calc R . . . .
C23 C 0.3320(7) 0.2164(2) 0.6199(5) 0.0189(12) Uani 1 1 d . . . . .
C24 C 0.2177(7) 0.1563(2) 0.7276(5) 0.0200(13) Uani 1 1 d . . . . .
H24 H 0.191539 0.172682 0.801187 0.024 Uiso 1 1 calc R . . . .
C26 C 0.6344(6) 0.2472(3) 0.6268(5) 0.0237(13) Uani 1 1 d . . . . .
H26 H 0.738809 0.257346 0.628221 0.028 Uiso 1 1 calc R . . . .
C27 C 0.0496(7) 0.0391(3) 0.2614(5) 0.0256(14) Uani 1 1 d . . . . .
H27 H 0.076018 0.006778 0.245979 0.031 Uiso 1 1 calc R . . . .
C29 C 0.4469(6) 0.1906(2) 0.6808(4) 0.0181(12) Uani 1 1 d . . . . .
C30 C 0.3654(7) 0.2572(3) 0.5592(5) 0.0215(12) Uani 1 1 d . . . . .
H30 H 0.285607 0.273694 0.513530 0.026 Uiso 1 1 calc R . . . .
C32 C 0.0414(7) 0.2217(2) 0.6324(4) 0.0210(12) Uani 1 1 d . . . . .
H32A H 0.022905 0.241004 0.560968 0.031 Uiso 1 1 calc GR . . . .
H32B H 0.059455 0.242899 0.700522 0.031 Uiso 1 1 calc GR . . . .
H32C H -0.048868 0.201466 0.642029 0.031 Uiso 1 1 calc GR . . . .
C33 C 0.1517(7) 0.0248(2) 0.4717(5) 0.0250(13) Uani 1 1 d . . . . .
H33A H 0.231670 0.004341 0.440094 0.030 Uiso 1 1 calc R . . . .
H33B H 0.073017 0.003598 0.502400 0.030 Uiso 1 1 calc R . . . .
C35 C 0.4790(7) 0.1550(3) 0.9467(5) 0.0207(12) Uani 1 1 d . . . . .
C37 C 0.0757(6) 0.0571(2) 0.3732(4) 0.0204(13) Uani 1 1 d . . . . .
C42 C 0.1346(8) 0.0237(3) 0.9158(5) 0.0265(14) Uani 1 1 d . . . . .
H42 H 0.193014 0.047770 0.958245 0.032 Uiso 1 1 calc R . . . .
C43 C 0.6145(7) 0.1818(2) 0.9809(5) 0.0253(14) Uani 1 1 d . . . . .
H43 H 0.701206 0.178966 0.936015 0.030 Uiso 1 1 calc R . . . .
C45 C 0.3563(8) 0.1589(3) 1.0173(5) 0.0249(14) Uani 1 1 d . . . . .
H45 H 0.264675 0.141005 0.997918 0.030 Uiso 1 1 calc R . . . .
C47 C 0.0710(8) -0.0597(3) 0.8812(6) 0.0287(15) Uani 1 1 d . . . . .
C49 C 0.4673(7) 0.1254(2) 0.8350(5) 0.0233(13) Uani 1 1 d . . . . .
H49A H 0.572861 0.117052 0.815607 0.028 Uiso 1 1 calc R . . . .
H49B H 0.413123 0.095035 0.850011 0.028 Uiso 1 1 calc R . . . .
C50 C 0.0275(6) 0.0362(2) 0.8279(4) 0.0175(12) Uani 1 1 d . . . . .
C51 C 0.5994(7) 0.2049(2) 0.6866(5) 0.0180(11) Uani 1 1 d . . . . .
H51 H 0.678041 0.186911 0.729518 0.022 Uiso 1 1 calc R . . . .
C54 C 0.2264(7) 0.0570(2) 0.5722(5) 0.0201(12) Uani 1 1 d . . . . .
H54A H 0.264899 0.037278 0.640481 0.024 Uiso 1 1 calc R . . . .
H54B H 0.313663 0.075559 0.544929 0.024 Uiso 1 1 calc R . . . .
C55 C 0.3657(7) 0.1884(3) 1.1152(5) 0.0244(13) Uani 1 1 d . . . . .
H55 H 0.282006 0.190181 1.163339 0.029 Uiso 1 1 calc R . . . .
C59 C 0.1589(7) -0.0240(2) 0.9437(5) 0.0234(14) Uani 1 1 d . . . . .
H59 H 0.234524 -0.032815 1.004857 0.028 Uiso 1 1 calc R . . . .
C60 C 0.5189(6) 0.2746(2) 0.5651(5) 0.0199(12) Uani 1 1 d . . . . .
H60 H 0.542968 0.303884 0.528450 0.024 Uiso 1 1 calc R . . . .
C61 C 0.6237(8) 0.2115(3) 1.0764(5) 0.0283(15) Uani 1 1 d . . . . .
H61 H 0.714961 0.229329 1.097541 0.034 Uiso 1 1 calc R . . . .
C62 C -0.0501(7) 0.1142(3) 0.1913(5) 0.0281(15) Uani 1 1 d . . . . .
H62 H -0.093537 0.133721 0.128823 0.034 Uiso 1 1 calc R . . . .
C65 C -0.0236(7) 0.1336(3) 0.3020(5) 0.0254(14) Uani 1 1 d . . . . .
H65 H -0.045657 0.166365 0.315881 0.030 Uiso 1 1 calc R . . . .
C68 C -0.0600(8) 0.0018(3) 0.7632(5) 0.0263(14) Uani 1 1 d . . . . .
H68 H -0.135186 0.010626 0.701754 0.032 Uiso 1 1 calc R . . . .
C69 C -0.0322(8) -0.0458(3) 0.7924(6) 0.0292(15) Uani 1 1 d . . . . .
H69 H -0.088343 -0.069807 0.748046 0.035 Uiso 1 1 calc R . . . .
C71 C 0.4961(9) 0.2150(3) 1.1422(5) 0.0308(15) Uani 1 1 d . . . . .
C75 C -0.0158(8) 0.0680(3) 0.1696(5) 0.0298(16) Uani 1 1 d . . . . .
H75 H -0.035673 0.055200 0.092788 0.036 Uiso 1 1 calc R . . . .
C77 C 0.0907(8) -0.1113(3) 0.9148(6) 0.0352(16) Uani 1 1 d . . . . .
H77A H 0.173703 -0.114272 0.977970 0.053 Uiso 1 1 calc GR . . . .
H77B H 0.117141 -0.129826 0.846515 0.053 Uiso 1 1 calc GR . . . .
H77C H -0.005837 -0.123474 0.941938 0.053 Uiso 1 1 calc GR . . . .
S2 S 0.50829(15) 0.43275(5) 0.70228(11) 0.0185(3) Uani 1 1 d . . . . .
Cl3 Cl -0.0039(2) 0.27567(7) 0.23913(14) 0.0399(4) Uani 1 1 d . . . . .
O3 O 0.3315(4) 0.36758(16) 0.9866(3) 0.0175(8) Uani 1 1 d . . . . .
O4 O 0.4800(5) 0.40574(18) 0.5936(3) 0.0228(9) Uani 1 1 d . . . . .
O7 O 0.6577(5) 0.42788(19) 0.7668(3) 0.0247(9) Uani 1 1 d . . . . .
N9 N 0.1121(5) 0.3812(2) 0.7690(3) 0.0178(10) Uani 1 1 d . . . . .
C10 C 0.3177(6) 0.3395(2) 0.8793(4) 0.0166(12) Uani 1 1 d . . . . .
N11 N 0.3670(6) 0.41940(19) 0.7844(4) 0.0186(10) Uani 1 1 d . . . . .
N14 N 0.3968(5) 0.44058(19) 0.8962(4) 0.0149(10) Uani 1 1 d . . . . .
C17 C 0.4630(6) 0.4262(3) 1.1056(5) 0.0194(13) Uani 1 1 d . . . . .
C18 C 0.0499(6) 0.3404(2) 0.8158(4) 0.0172(12) Uani 1 1 d . . . . .
C20 C 0.1667(6) 0.3133(2) 0.8814(4) 0.0162(12) Uani 1 1 d . . . . .
C21 C 0.2813(6) 0.3734(2) 0.7724(4) 0.0144(11) Uani 1 1 d . . . . .
H21 H 0.306662 0.356768 0.698869 0.017 Uiso 1 1 calc R . . . .
C22 C 0.4451(6) 0.4063(2) 0.9851(5) 0.0203(12) Uani 1 1 d . . . . .
H22 H 0.546080 0.392282 0.966423 0.024 Uiso 1 1 calc R . . . .
C25 C 0.1353(7) 0.2718(2) 0.9399(4) 0.0190(12) Uani 1 1 d . . . . .
H25 H 0.215475 0.254045 0.981637 0.023 Uiso 1 1 calc R . . . .
C28 C -0.1332(6) 0.2826(2) 0.8741(4) 0.0177(12) Uani 1 1 d . . . . .
H28 H -0.236414 0.271300 0.872792 0.021 Uiso 1 1 calc R . . . .
C31 C 0.3496(7) 0.5036(2) 1.0278(5) 0.0228(12) Uani 1 1 d . . . . .
H31A H 0.429514 0.524157 0.996498 0.027 Uiso 1 1 calc R . . . .
H31B H 0.271231 0.524995 1.058327 0.027 Uiso 1 1 calc R . . . .
C34 C 0.4601(6) 0.3085(2) 0.8673(5) 0.0221(13) Uani 1 1 d . . . . .
H34A H 0.544053 0.328462 0.842361 0.033 Uiso 1 1 calc GR . . . .
H34B H 0.435264 0.283385 0.808560 0.033 Uiso 1 1 calc GR . . . .
H34C H 0.492334 0.293585 0.943095 0.033 Uiso 1 1 calc GR . . . .
C36 C 0.0216(7) 0.3744(3) 0.5540(5) 0.0216(12) Uani 1 1 d . . . . .
C38 C 0.4523(7) 0.4921(2) 1.2425(4) 0.0246(14) Uani 1 1 d . . . . .
H38 H 0.428942 0.524562 1.259395 0.030 Uiso 1 1 calc R . . . .
C39 C 0.4217(6) 0.4747(2) 1.1254(4) 0.0213(13) Uani 1 1 d . . . . .
C40 C -0.1133(8) 0.3493(2) 0.5221(5) 0.0251(14) Uani 1 1 d . . . . .
H40 H -0.199893 0.352690 0.566918 0.030 Uiso 1 1 calc R . . . .
C41 C 0.1427(7) 0.3717(3) 0.4816(5) 0.0221(13) Uani 1 1 d . . . . .
H41 H 0.232187 0.390735 0.499769 0.026 Uiso 1 1 calc R . . . .
C44 C 0.1362(8) 0.3420(3) 0.3835(5) 0.0285(15) Uani 1 1 d . . . . .
H44 H 0.220197 0.340222 0.335682 0.034 Uiso 1 1 calc R . . . .
C46 C 0.3606(6) 0.5065(3) 0.5838(5) 0.0207(12) Uani 1 1 d . . . . .
H46 H 0.299720 0.482912 0.541640 0.025 Uiso 1 1 calc R . . . .
C48 C 0.3404(7) 0.5550(3) 0.5579(5) 0.0295(15) Uani 1 1 d . . . . .
H48 H 0.265001 0.564104 0.496852 0.035 Uiso 1 1 calc R . . . .
C52 C 0.4748(6) 0.4931(3) 0.6752(5) 0.0218(13) Uani 1 1 d . . . . .
C53 C 0.2742(7) 0.4741(2) 0.9300(5) 0.0212(13) Uani 1 1 d . . . . .
H53A H 0.185490 0.456042 0.956573 0.025 Uiso 1 1 calc R . . . .
H53B H 0.237262 0.494638 0.862761 0.025 Uiso 1 1 calc R . . . .
C56 C 0.0016(7) 0.3146(2) 0.3573(5) 0.0255(13) Uani 1 1 d . . . . .
C57 C -0.1044(6) 0.3240(3) 0.8146(4) 0.0219(13) Uani 1 1 d . . . . .
H57 H -0.186390 0.341224 0.773496 0.026 Uiso 1 1 calc R . . . .
C58 C 0.4257(7) 0.5903(3) 0.6173(5) 0.0242(13) Uani 1 1 d . . . . .
C63 C 0.5141(7) 0.4634(3) 1.3305(5) 0.0262(15) Uani 1 1 d . . . . .
H63 H 0.533719 0.476239 1.407332 0.031 Uiso 1 1 calc R . . . .
C64 C -0.1222(8) 0.3188(3) 0.4227(5) 0.0314(16) Uani 1 1 d . . . . .
H64 H -0.214104 0.301271 0.401625 0.038 Uiso 1 1 calc R . . . .
C66 C 0.5373(8) 0.5760(3) 0.7106(5) 0.0304(15) Uani 1 1 d . . . . .
H66 H 0.596967 0.599604 0.753710 0.036 Uiso 1 1 calc R . . . .
C67 C 0.5252(7) 0.3979(3) 1.1947(5) 0.0237(13) Uani 1 1 d . . . . .
H67 H 0.552643 0.365766 1.178003 0.028 Uiso 1 1 calc R . . . .
C70 C 0.5498(8) 0.4147(3) 1.3095(5) 0.0283(15) Uani 1 1 d . . . . .
H70 H 0.589011 0.394314 1.371577 0.034 Uiso 1 1 calc R . . . .
C72 C 0.0361(6) 0.4049(2) 0.6658(4) 0.0183(12) Uani 1 1 d . . . . .
H72A H 0.094489 0.434367 0.650149 0.022 Uiso 1 1 calc R . . . .
H72B H -0.068682 0.414808 0.683941 0.022 Uiso 1 1 calc R . . . .
C73 C -0.0171(7) 0.2567(3) 0.9358(5) 0.0234(13) Uani 1 1 d . . . . .
H73 H -0.042175 0.228333 0.975951 0.028 Uiso 1 1 calc R . . . .
C74 C 0.5585(7) 0.5282(3) 0.7378(5) 0.0257(14) Uani 1 1 d . . . . .
H74 H 0.631589 0.519289 0.800558 0.031 Uiso 1 1 calc R . . . .
C76 C 0.4060(10) 0.6426(3) 0.5868(6) 0.0397(18) Uani 1 1 d . . . . .
H76A H 0.360969 0.645667 0.505525 0.060 Uiso 1 1 calc GR . . . .
H76B H 0.506802 0.658500 0.595063 0.060 Uiso 1 1 calc GR . . . .
H76C H 0.337268 0.657580 0.639796 0.060 Uiso 1 1 calc GR . . . .


_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 O5 1.435(4) . ?
S1 O6 1.415(4) . ?
S1 N13 1.669(5) . ?
S1 C50 1.777(6) . ?
Cl1 C71 1.753(6) . ?
O2 C12 1.446(7) . ?
O2 C19 1.410(7) . ?
N8 C24 1.468(7) . ?
N8 C29 1.417(7) . ?
N8 C49 1.481(7) . ?
C12 C23 1.499(9) . ?
C12 C24 1.540(8) . ?
C12 C32 1.513(8) . ?
N13 N15 1.432(6) . ?
N13 C24 1.447(8) . ?
N15 C19 1.454(7) . ?
N15 C54 1.457(8) . ?
C16 C19 1.528(7) . ?
C16 C37 1.360(9) . ?
C16 C65 1.428(8) . ?
C19 H19 1.0000 . ?
C23 C29 1.372(8) . ?
C23 C30 1.376(9) . ?
C24 H24 1.0000 . ?
C26 H26 0.9500 . ?
C26 C51 1.408(9) . ?
C26 C60 1.403(8) . ?
C27 H27 0.9500 . ?
C27 C37 1.374(8) . ?
C27 C75 1.405(9) . ?
C29 C51 1.380(8) . ?
C30 H30 0.9500 . ?
C30 C60 1.415(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C37 1.546(8) . ?
C33 C54 1.557(8) . ?
C35 C43 1.421(8) . ?
C35 C45 1.395(9) . ?
C35 C49 1.516(8) . ?
C42 H42 0.9500 . ?
C42 C50 1.356(9) . ?
C42 C59 1.380(10) . ?
C43 H43 0.9500 . ?
C43 C61 1.368(9) . ?
C45 H45 0.9500 . ?
C45 C55 1.386(9) . ?
C47 C59 1.412(9) . ?
C47 C69 1.352(10) . ?
C47 C77 1.494(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C68 1.397(9) . ?
C51 H51 0.9500 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55 0.9500 . ?
C55 C71 1.367(10) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C61 C71 1.395(10) . ?
C62 H62 0.9500 . ?
C62 C65 1.378(9) . ?
C62 C75 1.348(11) . ?
C65 H65 0.9500 . ?
C68 H68 0.9500 . ?
C68 C69 1.384(11) . ?
C69 H69 0.9500 . ?
C75 H75 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
S2 O4 1.455(4) . ?
S2 O7 1.444(4) . ?
S2 N11 1.651(5) . ?
S2 C52 1.730(7) . ?
Cl3 C56 1.730(7) . ?
O3 C10 1.452(7) . ?
O3 C22 1.464(7) . ?
N9 C18 1.385(8) . ?
N9 C21 1.484(6) . ?
N9 C72 1.460(7) . ?
C10 C20 1.504(8) . ?
C10 C21 1.556(7) . ?
C10 C34 1.526(8) . ?
N11 N14 1.411(6) . ?
N11 C21 1.484(7) . ?
N14 C22 1.432(7) . ?
N14 C53 1.492(7) . ?
C17 C22 1.480(8) . ?
C17 C39 1.424(9) . ?
C17 C67 1.363(9) . ?
C18 C20 1.427(7) . ?
C18 C57 1.416(8) . ?
C20 C25 1.375(9) . ?
C21 H21 1.0000 . ?
C22 H22 1.0000 . ?
C25 H25 0.9500 . ?
C25 C73 1.387(8) . ?
C28 H28 0.9500 . ?
C28 C57 1.373(9) . ?
C28 C73 1.383(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C39 1.473(8) . ?
C31 C53 1.495(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 C40 1.386(9) . ?
C36 C41 1.395(8) . ?
C36 C72 1.532(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.428(7) . ?
C38 C63 1.359(9) . ?
C40 H40 0.9500 . ?
C40 C64 1.416(9) . ?
C41 H41 0.9500 . ?
C41 C44 1.391(9) . ?
C44 H44 0.9500 . ?
C44 C56 1.408(10) . ?
C46 H46 0.9500 . ?
C46 C48 1.392(10) . ?
C46 C52 1.429(8) . ?
C48 H48 0.9500 . ?
C48 C58 1.375(10) . ?
C52 C74 1.384(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C56 C64 1.367(10) . ?
C57 H57 0.9500 . ?
C58 C66 1.436(9) . ?
C58 C76 1.506(10) . ?
C63 H63 0.9500 . ?
C63 C70 1.418(10) . ?
C64 H64 0.9500 . ?
C66 H66 0.9500 . ?
C66 C74 1.376(11) . ?
C67 H67 0.9500 . ?
C67 C70 1.393(9) . ?
C70 H70 0.9500 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 S1 N13 111.9(2) . . ?
O5 S1 C50 108.8(3) . . ?
O6 S1 O5 118.3(3) . . ?
O6 S1 N13 106.3(2) . . ?
O6 S1 C50 109.0(3) . . ?
N13 S1 C50 101.1(3) . . ?
C19 O2 C12 111.7(4) . . ?
C24 N8 C49 119.7(5) . . ?
C29 N8 C24 106.7(5) . . ?
C29 N8 C49 121.4(5) . . ?
O2 C12 C23 104.5(4) . . ?
O2 C12 C24 110.5(5) . . ?
O2 C12 C32 110.3(4) . . ?
C23 C12 C24 101.3(4) . . ?
C23 C12 C32 115.4(5) . . ?
C32 C12 C24 114.2(4) . . ?
N15 N13 S1 108.4(4) . . ?
N15 N13 C24 120.7(4) . . ?
C24 N13 S1 122.0(4) . . ?
N13 N15 C19 108.9(5) . . ?
N13 N15 C54 113.5(4) . . ?
C19 N15 C54 115.5(4) . . ?
C37 C16 C19 123.4(5) . . ?
C37 C16 C65 120.1(5) . . ?
C65 C16 C19 116.5(6) . . ?
O2 C19 N15 113.7(4) . . ?
O2 C19 C16 107.7(4) . . ?
O2 C19 H19 108.7 . . ?
N15 C19 C16 109.3(5) . . ?
N15 C19 H19 108.7 . . ?
C16 C19 H19 108.7 . . ?
C29 C23 C12 109.4(5) . . ?
C29 C23 C30 120.9(6) . . ?
C30 C23 C12 129.4(5) . . ?
N8 C24 C12 104.1(4) . . ?
N8 C24 H24 109.2 . . ?
C12 C24 H24 109.2 . . ?
N13 C24 N8 111.7(5) . . ?
N13 C24 C12 113.4(5) . . ?
N13 C24 H24 109.2 . . ?
C51 C26 H26 119.2 . . ?
C60 C26 H26 119.2 . . ?
C60 C26 C51 121.7(5) . . ?
C37 C27 H27 119.7 . . ?
C37 C27 C75 120.6(6) . . ?
C75 C27 H27 119.7 . . ?
C23 C29 N8 110.6(5) . . ?
C23 C29 C51 121.8(6) . . ?
C51 C29 N8 127.6(5) . . ?
C23 C30 H30 120.1 . . ?
C23 C30 C60 119.8(6) . . ?
C60 C30 H30 120.1 . . ?
C12 C32 H32A 109.5 . . ?
C12 C32 H32B 109.5 . . ?
C12 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H33A C33 H33B 108.3 . . ?
C37 C33 H33A 109.9 . . ?
C37 C33 H33B 109.9 . . ?
C37 C33 C54 109.0(5) . . ?
C54 C33 H33A 109.9 . . ?
C54 C33 H33B 109.9 . . ?
C43 C35 C49 120.8(5) . . ?
C45 C35 C43 117.2(6) . . ?
C45 C35 C49 122.0(6) . . ?
C16 C37 C27 119.8(6) . . ?
C16 C37 C33 120.8(5) . . ?
C27 C37 C33 119.4(6) . . ?
C50 C42 H42 119.9 . . ?
C50 C42 C59 120.1(6) . . ?
C59 C42 H42 119.9 . . ?
C35 C43 H43 119.0 . . ?
C61 C43 C35 121.9(6) . . ?
C61 C43 H43 119.0 . . ?
C35 C45 H45 119.4 . . ?
C55 C45 C35 121.2(6) . . ?
C55 C45 H45 119.4 . . ?
C59 C47 C77 120.2(6) . . ?
C69 C47 C59 118.2(6) . . ?
C69 C47 C77 121.6(7) . . ?
N8 C49 C35 114.7(5) . . ?
N8 C49 H49A 108.6 . . ?
N8 C49 H49B 108.6 . . ?
C35 C49 H49A 108.6 . . ?
C35 C49 H49B 108.6 . . ?
H49A C49 H49B 107.6 . . ?
C42 C50 S1 119.3(5) . . ?
C42 C50 C68 121.6(6) . . ?
C68 C50 S1 119.1(5) . . ?
C26 C51 H51 121.2 . . ?
C29 C51 C26 117.7(5) . . ?
C29 C51 H51 121.2 . . ?
N15 C54 C33 105.6(5) . . ?
N15 C54 H54A 110.6 . . ?
N15 C54 H54B 110.6 . . ?
C33 C54 H54A 110.6 . . ?
C33 C54 H54B 110.6 . . ?
H54A C54 H54B 108.7 . . ?
C45 C55 H55 120.2 . . ?
C71 C55 C45 119.7(6) . . ?
C71 C55 H55 120.2 . . ?
C42 C59 C47 119.8(6) . . ?
C42 C59 H59 120.1 . . ?
C47 C59 H59 120.1 . . ?
C26 C60 C30 118.0(6) . . ?
C26 C60 H60 121.0 . . ?
C30 C60 H60 121.0 . . ?
C43 C61 H61 120.7 . . ?
C43 C61 C71 118.5(6) . . ?
C71 C61 H61 120.7 . . ?
C65 C62 H62 119.3 . . ?
C75 C62 H62 119.3 . . ?
C75 C62 C65 121.4(6) . . ?
C16 C65 H65 120.7 . . ?
C62 C65 C16 118.5(6) . . ?
C62 C65 H65 120.7 . . ?
C50 C68 H68 121.5 . . ?
C69 C68 C50 117.0(6) . . ?
C69 C68 H68 121.5 . . ?
C47 C69 C68 123.2(7) . . ?
C47 C69 H69 118.4 . . ?
C68 C69 H69 118.4 . . ?
C55 C71 Cl1 119.9(5) . . ?
C55 C71 C61 121.4(6) . . ?
C61 C71 Cl1 118.7(5) . . ?
C27 C75 H75 120.2 . . ?
C62 C75 C27 119.5(6) . . ?
C62 C75 H75 120.2 . . ?
C47 C77 H77A 109.5 . . ?
C47 C77 H77B 109.5 . . ?
C47 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O4 S2 N11 106.8(2) . . ?
O4 S2 C52 109.7(3) . . ?
O7 S2 O4 117.8(3) . . ?
O7 S2 N11 111.6(2) . . ?
O7 S2 C52 108.2(3) . . ?
N11 S2 C52 101.5(3) . . ?
C10 O3 C22 113.3(4) . . ?
C18 N9 C21 106.8(5) . . ?
C18 N9 C72 121.3(5) . . ?
C72 N9 C21 117.8(4) . . ?
O3 C10 C20 105.0(4) . . ?
O3 C10 C21 109.4(5) . . ?
O3 C10 C34 111.9(4) . . ?
C20 C10 C21 100.9(4) . . ?
C20 C10 C34 116.2(5) . . ?
C34 C10 C21 112.7(4) . . ?
N14 N11 S2 109.4(4) . . ?
N14 N11 C21 119.9(4) . . ?
C21 N11 S2 122.3(4) . . ?
N11 N14 C22 112.5(5) . . ?
N11 N14 C53 114.6(4) . . ?
C22 N14 C53 114.0(4) . . ?
C39 C17 C22 119.7(5) . . ?
C67 C17 C22 118.8(6) . . ?
C67 C17 C39 121.4(5) . . ?
N9 C18 C20 110.7(5) . . ?
N9 C18 C57 131.5(5) . . ?
C57 C18 C20 117.7(6) . . ?
C18 C20 C10 108.5(5) . . ?
C25 C20 C10 128.7(5) . . ?
C25 C20 C18 122.7(5) . . ?
N9 C21 C10 104.1(4) . . ?
N9 C21 H21 109.5 . . ?
C10 C21 H21 109.5 . . ?
N11 C21 N9 111.4(5) . . ?
N11 C21 C10 112.7(4) . . ?
N11 C21 H21 109.5 . . ?
O3 C22 C17 106.4(4) . . ?
O3 C22 H22 108.6 . . ?
N14 C22 O3 110.1(4) . . ?
N14 C22 C17 114.3(5) . . ?
N14 C22 H22 108.6 . . ?
C17 C22 H22 108.6 . . ?
C20 C25 H25 121.1 . . ?
C20 C25 C73 117.8(6) . . ?
C73 C25 H25 121.1 . . ?
C57 C28 H28 118.8 . . ?
C57 C28 C73 122.4(5) . . ?
C73 C28 H28 118.8 . . ?
H31A C31 H31B 107.7 . . ?
C39 C31 H31A 108.9 . . ?
C39 C31 H31B 108.9 . . ?
C39 C31 C53 113.3(5) . . ?
C53 C31 H31A 108.9 . . ?
C53 C31 H31B 108.9 . . ?
C10 C34 H34A 109.5 . . ?
C10 C34 H34B 109.5 . . ?
C10 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C36 C41 118.8(6) . . ?
C40 C36 C72 120.5(5) . . ?
C41 C36 C72 120.8(6) . . ?
C39 C38 H38 119.2 . . ?
C63 C38 H38 119.2 . . ?
C63 C38 C39 121.5(6) . . ?
C17 C39 C31 119.8(5) . . ?
C17 C39 C38 116.3(6) . . ?
C38 C39 C31 123.8(6) . . ?
C36 C40 H40 120.0 . . ?
C36 C40 C64 120.0(6) . . ?
C64 C40 H40 120.0 . . ?
C36 C41 H41 119.0 . . ?
C44 C41 C36 121.9(6) . . ?
C44 C41 H41 119.0 . . ?
C41 C44 H44 120.9 . . ?
C41 C44 C56 118.1(6) . . ?
C56 C44 H44 120.9 . . ?
C48 C46 H46 120.7 . . ?
C48 C46 C52 118.6(6) . . ?
C52 C46 H46 120.7 . . ?
C46 C48 H48 118.8 . . ?
C58 C48 C46 122.4(6) . . ?
C58 C48 H48 118.8 . . ?
C46 C52 S2 118.8(5) . . ?
C74 C52 S2 121.6(5) . . ?
C74 C52 C46 119.6(6) . . ?
N14 C53 C31 105.2(5) . . ?
N14 C53 H53A 110.7 . . ?
N14 C53 H53B 110.7 . . ?
C31 C53 H53A 110.7 . . ?
C31 C53 H53B 110.7 . . ?
H53A C53 H53B 108.8 . . ?
C44 C56 Cl3 118.3(5) . . ?
C64 C56 Cl3 120.7(5) . . ?
C64 C56 C44 121.0(6) . . ?
C18 C57 H57 120.7 . . ?
C28 C57 C18 118.6(5) . . ?
C28 C57 H57 120.7 . . ?
C48 C58 C66 118.1(6) . . ?
C48 C58 C76 122.1(6) . . ?
C66 C58 C76 119.8(7) . . ?
C38 C63 H63 119.4 . . ?
C38 C63 C70 121.2(5) . . ?
C70 C63 H63 119.4 . . ?
C40 C64 H64 120.0 . . ?
C56 C64 C40 119.9(6) . . ?
C56 C64 H64 120.0 . . ?
C58 C66 H66 119.8 . . ?
C74 C66 C58 120.4(6) . . ?
C74 C66 H66 119.8 . . ?
C17 C67 H67 119.1 . . ?
C17 C67 C70 121.9(6) . . ?
C70 C67 H67 119.1 . . ?
C63 C70 H70 121.2 . . ?
C67 C70 C63 117.6(6) . . ?
C67 C70 H70 121.2 . . ?
N9 C72 C36 114.9(5) . . ?
N9 C72 H72A 108.5 . . ?
N9 C72 H72B 108.5 . . ?
C36 C72 H72A 108.5 . . ?
C36 C72 H72B 108.5 . . ?
H72A C72 H72B 107.5 . . ?
C25 C73 H73 119.6 . . ?
C28 C73 C25 120.8(6) . . ?
C28 C73 H73 119.6 . . ?
C52 C74 H74 119.5 . . ?
C66 C74 C52 121.0(6) . . ?
C66 C74 H74 119.5 . . ?
C58 C76 H76A 109.5 . . ?
C58 C76 H76B 109.5 . . ?
C58 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N13 N15 C19 106.8(4) . . . . ?
S1 N13 N15 C54 -123.1(4) . . . . ?
S1 N13 C24 N8 133.9(4) . . . . ?
S1 N13 C24 C12 -108.9(5) . . . . ?
S1 C50 C68 C69 -177.4(5) . . . . ?
O2 C12 C23 C29 -95.8(5) . . . . ?
O2 C12 C23 C30 77.8(7) . . . . ?
O2 C12 C24 N8 83.3(5) . . . . ?
O2 C12 C24 N13 -38.3(6) . . . . ?
O5 S1 N13 N15 -43.9(5) . . . . ?
O5 S1 N13 C24 103.5(5) . . . . ?
O5 S1 C50 C42 -160.1(4) . . . . ?
O5 S1 C50 C68 17.1(5) . . . . ?
O6 S1 N13 N15 -174.4(4) . . . . ?
O6 S1 N13 C24 -27.0(5) . . . . ?
O6 S1 C50 C42 -29.8(5) . . . . ?
O6 S1 C50 C68 147.5(4) . . . . ?
N8 C29 C51 C26 178.9(5) . . . . ?
C12 O2 C19 N15 -64.6(6) . . . . ?
C12 O2 C19 C16 174.2(5) . . . . ?
C12 C23 C29 N8 -3.4(6) . . . . ?
C12 C23 C29 C51 176.1(5) . . . . ?
C12 C23 C30 C60 -176.8(6) . . . . ?
N13 S1 C50 C42 81.9(5) . . . . ?
N13 S1 C50 C68 -100.8(5) . . . . ?
N13 N15 C19 O2 54.9(5) . . . . ?
N13 N15 C19 C16 175.3(4) . . . . ?
N13 N15 C54 C33 162.0(5) . . . . ?
N15 N13 C24 N8 -82.6(6) . . . . ?
N15 N13 C24 C12 34.6(7) . . . . ?
C19 O2 C12 C23 161.6(4) . . . . ?
C19 O2 C12 C24 53.4(5) . . . . ?
C19 O2 C12 C32 -73.8(6) . . . . ?
C19 N15 C54 C33 -71.3(6) . . . . ?
C19 C16 C37 C27 178.2(5) . . . . ?
C19 C16 C37 C33 -3.4(9) . . . . ?
C19 C16 C65 C62 -177.4(5) . . . . ?
C23 C12 C24 N8 -27.0(5) . . . . ?
C23 C12 C24 N13 -148.6(5) . . . . ?
C23 C29 C51 C26 -0.5(8) . . . . ?
C23 C30 C60 C26 4.5(8) . . . . ?
C24 N8 C29 C23 -15.0(6) . . . . ?
C24 N8 C29 C51 165.5(5) . . . . ?
C24 N8 C49 C35 -71.2(7) . . . . ?
C24 C12 C23 C29 19.1(6) . . . . ?
C24 C12 C23 C30 -167.2(6) . . . . ?
C24 N13 N15 C19 -41.1(6) . . . . ?
C24 N13 N15 C54 89.0(6) . . . . ?
C29 N8 C24 C12 26.3(5) . . . . ?
C29 N8 C24 N13 149.1(4) . . . . ?
C29 N8 C49 C35 66.1(7) . . . . ?
C29 C23 C30 C60 -3.8(8) . . . . ?
C30 C23 C29 N8 -177.7(5) . . . . ?
C30 C23 C29 C51 1.8(8) . . . . ?
C32 C12 C23 C29 143.0(5) . . . . ?
C32 C12 C23 C30 -43.4(8) . . . . ?
C32 C12 C24 N8 -151.7(5) . . . . ?
C32 C12 C24 N13 86.7(6) . . . . ?
C35 C43 C61 C71 0.5(10) . . . . ?
C35 C45 C55 C71 1.3(10) . . . . ?
C37 C16 C19 O2 116.8(6) . . . . ?
C37 C16 C19 N15 -7.2(7) . . . . ?
C37 C16 C65 C62 3.1(9) . . . . ?
C37 C27 C75 C62 1.4(10) . . . . ?
C37 C33 C54 N15 53.5(6) . . . . ?
C42 C50 C68 C69 -0.2(9) . . . . ?
C43 C35 C45 C55 1.2(9) . . . . ?
C43 C35 C49 N8 -97.3(7) . . . . ?
C43 C61 C71 Cl1 -177.1(5) . . . . ?
C43 C61 C71 C55 2.1(10) . . . . ?
C45 C35 C43 C61 -2.2(10) . . . . ?
C45 C35 C49 N8 79.9(7) . . . . ?
C45 C55 C71 Cl1 176.2(5) . . . . ?
C45 C55 C71 C61 -3.0(10) . . . . ?
C49 N8 C24 C12 169.2(5) . . . . ?
C49 N8 C24 N13 -68.1(6) . . . . ?
C49 N8 C29 C23 -157.0(5) . . . . ?
C49 N8 C29 C51 23.5(8) . . . . ?
C49 C35 C43 C61 175.1(6) . . . . ?
C49 C35 C45 C55 -176.0(6) . . . . ?
C50 S1 N13 N15 71.8(4) . . . . ?
C50 S1 N13 C24 -140.8(4) . . . . ?
C50 C42 C59 C47 -0.6(9) . . . . ?
C50 C68 C69 C47 1.8(10) . . . . ?
C51 C26 C60 C30 -3.3(8) . . . . ?
C54 N15 C19 O2 -74.1(6) . . . . ?
C54 N15 C19 C16 46.3(6) . . . . ?
C54 C33 C37 C16 -20.6(7) . . . . ?
C54 C33 C37 C27 157.9(5) . . . . ?
C59 C42 C50 S1 176.9(5) . . . . ?
C59 C42 C50 C68 -0.3(9) . . . . ?
C59 C47 C69 C68 -2.6(10) . . . . ?
C60 C26 C51 C29 1.3(8) . . . . ?
C65 C16 C19 O2 -62.7(6) . . . . ?
C65 C16 C19 N15 173.3(5) . . . . ?
C65 C16 C37 C27 -2.3(8) . . . . ?
C65 C16 C37 C33 176.1(5) . . . . ?
C65 C62 C75 C27 -0.5(10) . . . . ?
C69 C47 C59 C42 2.0(9) . . . . ?
C75 C27 C37 C16 0.1(9) . . . . ?
C75 C27 C37 C33 -178.4(6) . . . . ?
C75 C62 C65 C16 -1.7(10) . . . . ?
C77 C47 C59 C42 -176.9(6) . . . . ?
C77 C47 C69 C68 176.2(6) . . . . ?
S2 N11 N14 C22 -106.0(4) . . . . ?
S2 N11 N14 C53 121.6(5) . . . . ?
S2 N11 C21 N9 -133.4(4) . . . . ?
S2 N11 C21 C10 110.0(4) . . . . ?
S2 C52 C74 C66 176.0(5) . . . . ?
Cl3 C56 C64 C40 177.3(5) . . . . ?
O3 C10 C20 C18 95.1(5) . . . . ?
O3 C10 C20 C25 -81.5(7) . . . . ?
O3 C10 C21 N9 -82.0(5) . . . . ?
O3 C10 C21 N11 38.8(5) . . . . ?
O4 S2 N11 N14 173.8(4) . . . . ?
O4 S2 N11 C21 26.0(5) . . . . ?
O4 S2 C52 C46 31.1(5) . . . . ?
O4 S2 C52 C74 -147.3(5) . . . . ?
O7 S2 N11 N14 43.8(5) . . . . ?
O7 S2 N11 C21 -104.1(5) . . . . ?
O7 S2 C52 C46 160.8(4) . . . . ?
O7 S2 C52 C74 -17.5(6) . . . . ?
N9 C18 C20 C10 1.4(6) . . . . ?
N9 C18 C20 C25 178.2(5) . . . . ?
N9 C18 C57 C28 -176.9(5) . . . . ?
C10 O3 C22 N14 64.4(6) . . . . ?
C10 O3 C22 C17 -171.3(5) . . . . ?
C10 C20 C25 C73 174.7(5) . . . . ?
N11 S2 C52 C46 -81.6(5) . . . . ?
N11 S2 C52 C74 100.0(5) . . . . ?
N11 N14 C22 O3 -54.7(6) . . . . ?
N11 N14 C22 C17 -174.4(4) . . . . ?
N11 N14 C53 C31 -161.9(5) . . . . ?
N14 N11 C21 N9 81.9(6) . . . . ?
N14 N11 C21 C10 -34.7(6) . . . . ?
C17 C67 C70 C63 -2.8(10) . . . . ?
C18 N9 C21 C10 -29.0(5) . . . . ?
C18 N9 C21 N11 -150.7(4) . . . . ?
C18 N9 C72 C36 -62.4(7) . . . . ?
C18 C20 C25 C73 -1.3(8) . . . . ?
C20 C10 C21 N9 28.2(5) . . . . ?
C20 C10 C21 N11 149.0(4) . . . . ?
C20 C18 C57 C28 -1.4(7) . . . . ?
C20 C25 C73 C28 0.5(8) . . . . ?
C21 N9 C18 C20 17.8(6) . . . . ?
C21 N9 C18 C57 -166.5(5) . . . . ?
C21 N9 C72 C36 72.2(7) . . . . ?
C21 C10 C20 C18 -18.6(5) . . . . ?
C21 C10 C20 C25 164.9(6) . . . . ?
C21 N11 N14 C22 42.8(6) . . . . ?
C21 N11 N14 C53 -89.6(6) . . . . ?
C22 O3 C10 C20 -162.5(4) . . . . ?
C22 O3 C10 C21 -55.0(5) . . . . ?
C22 O3 C10 C34 70.6(6) . . . . ?
C22 N14 C53 C31 66.4(6) . . . . ?
C22 C17 C39 C31 5.0(8) . . . . ?
C22 C17 C39 C38 -175.8(5) . . . . ?
C22 C17 C67 C70 178.0(5) . . . . ?
C34 C10 C20 C18 -140.8(5) . . . . ?
C34 C10 C20 C25 42.7(8) . . . . ?
C34 C10 C21 N9 152.9(5) . . . . ?
C34 C10 C21 N11 -86.3(6) . . . . ?
C36 C40 C64 C56 -1.0(10) . . . . ?
C36 C41 C44 C56 0.9(10) . . . . ?
C38 C63 C70 C67 2.6(10) . . . . ?
C39 C17 C22 O3 -117.1(5) . . . . ?
C39 C17 C22 N14 4.6(7) . . . . ?
C39 C17 C67 C70 0.8(9) . . . . ?
C39 C31 C53 N14 -54.3(6) . . . . ?
C39 C38 C63 C70 -0.4(10) . . . . ?
C40 C36 C41 C44 -4.9(10) . . . . ?
C40 C36 C72 N9 96.3(7) . . . . ?
C41 C36 C40 C64 4.9(9) . . . . ?
C41 C36 C72 N9 -84.7(7) . . . . ?
C41 C44 C56 Cl3 -177.3(5) . . . . ?
C41 C44 C56 C64 3.1(10) . . . . ?
C44 C56 C64 C40 -3.1(10) . . . . ?
C46 C48 C58 C66 -1.0(9) . . . . ?
C46 C48 C58 C76 178.4(6) . . . . ?
C46 C52 C74 C66 -2.4(9) . . . . ?
C48 C46 C52 S2 -176.3(4) . . . . ?
C48 C46 C52 C74 2.1(8) . . . . ?
C48 C58 C66 C74 0.7(9) . . . . ?
C52 S2 N11 N14 -71.3(4) . . . . ?
C52 S2 N11 C21 140.8(4) . . . . ?
C52 C46 C48 C58 -0.4(8) . . . . ?
C53 N14 C22 O3 78.0(6) . . . . ?
C53 N14 C22 C17 -41.7(6) . . . . ?
C53 C31 C39 C17 21.8(8) . . . . ?
C53 C31 C39 C38 -157.3(5) . . . . ?
C57 C18 C20 C10 -175.0(5) . . . . ?
C57 C18 C20 C25 1.8(8) . . . . ?
C57 C28 C73 C25 -0.2(8) . . . . ?
C58 C66 C74 C52 1.0(10) . . . . ?
C63 C38 C39 C17 -1.5(8) . . . . ?
C63 C38 C39 C31 177.6(6) . . . . ?
C67 C17 C22 O3 65.6(6) . . . . ?
C67 C17 C22 N14 -172.6(5) . . . . ?
C67 C17 C39 C31 -177.8(6) . . . . ?
C67 C17 C39 C38 1.4(8) . . . . ?
C72 N9 C18 C20 156.7(5) . . . . ?
C72 N9 C18 C57 -27.6(8) . . . . ?
C72 N9 C21 C10 -169.5(5) . . . . ?
C72 N9 C21 N11 68.8(6) . . . . ?
C72 C36 C40 C64 -176.0(5) . . . . ?
C72 C36 C41 C44 176.0(6) . . . . ?
C73 C28 C57 C18 0.6(8) . . . . ?
C76 C58 C66 C74 -178.7(6) . . . . ?

_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 3.223
_oxdiff_exptl_absorpt_empirical_full_min 0.430
