# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_cmrv-as-415_mo
_database_code_depnum_ccdc_archive 'CCDC 2074148'
loop_
_audit_author_name
_audit_author_address
'Darshan S. Mhatre'
;IITB
India
;
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
_audit_creation_date             2019-01-24
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C26 H22 F3 N O2 S)'
_chemical_formula_sum            'C52 H44 F0.25 N2 O10 S2'
_chemical_formula_weight         925.76
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.4436(3)
_cell_length_b                   16.0587(6)
_cell_length_c                   38.2012(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4566.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8512
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.1620
_cell_measurement_theta_min      2.1120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1937
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.031
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1004
_diffrn_reflns_av_unetI/netI     0.1177
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            22474
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.657
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00   1.50   0.50    8.00    --  -20.00 -72.00 -36.00  223
  2  ω    -68.50  17.00   0.50    8.00    --  -20.00 -72.00 108.00  171
  3  ω    -31.00  -1.00   0.50    8.00    --  -20.00   0.00-108.00   60
  4  ω    -59.00 -27.50   0.50    8.00    --  -20.00  72.00-180.00   63
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0211015000
_diffrn_orient_matrix_UB_12      -0.0428634000
_diffrn_orient_matrix_UB_13      -0.0018445000
_diffrn_orient_matrix_UB_21      -0.0022562000
_diffrn_orient_matrix_UB_22      -0.0047501000
_diffrn_orient_matrix_UB_23      0.0184534000
_diffrn_orient_matrix_UB_31      -0.0928705000
_diffrn_orient_matrix_UB_32      -0.0096203000
_diffrn_orient_matrix_UB_33      -0.0008655000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5564
_reflns_number_total             8010
_reflns_odcompleteness_completeness 93.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.11
_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       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.167
_refine_ls_abs_structure_details 
;
 Flack x determined using 1568 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.57(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8010
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0655
_refine_ls_restrained_S_all      1.095
_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)+(0.0792P)²+1.0088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1966
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C37(H37), C5(H5), C30(H30), C11(H11), C2(H2), C31(H31), C43(H43),
 C13(H13), C29(H29), C1(H1), C38(H38), C50(H50), C14(H14), C39(H39), C24(H24),
 C3(H3), C27(H27), C21(H21), C12(H12), C40(H40), C4(H4), C34(H34), C28(H28),
 C9(H9), C47(H47), C22(H22), C49(H49), C48(H48), C23(H23), C8(H8), C35(H35)
2.b Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C19(H19A,H19B,H19C), C16(H16A,H16B,H16C), C42(H42A,H42B,
 H42C)
;
_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
S2 S -0.0222(2) 0.74664(10) 0.82576(5) 0.0235(4) Uani 1 1 d . . . . .
S1 S 0.4728(2) 0.75202(11) 0.66558(5) 0.0268(5) Uani 1 1 d . . . . .
F3 F 0.7346(6) 0.7757(3) 0.71059(13) 0.0433(13) Uani 1 1 d . . . . .
F7 F -0.0330(7) 0.8262(3) 0.76710(13) 0.0497(14) Uani 1 1 d . . . . .
F1 F 0.4762(7) 0.8232(3) 0.72647(12) 0.0473(13) Uani 1 1 d . . . . .
F6 F 0.0291(8) 0.6956(3) 0.76139(12) 0.0475(14) Uani 1 1 d . . . . .
F2 F 0.5306(8) 0.6912(3) 0.72838(13) 0.0510(14) Uani 1 1 d . . . . .
F8 F 0.2306(6) 0.7811(3) 0.77997(12) 0.0445(13) Uani 1 1 d . . . . .
O4 O 0.0302(7) 0.8200(3) 0.84384(13) 0.0300(13) Uani 1 1 d . . . . .
O2 O 0.2894(6) 0.7313(3) 0.67058(16) 0.0398(15) Uani 1 1 d . . . . .
O1 O 0.5224(7) 0.8281(3) 0.64921(14) 0.0356(14) Uani 1 1 d . . . . .
O3 O -0.2073(7) 0.7277(3) 0.82161(15) 0.0368(14) Uani 1 1 d . . . . .
N2 N 0.0784(7) 0.6658(3) 0.84158(15) 0.0204(14) Uani 1 1 d . . . . .
N1 N 0.5736(7) 0.6750(3) 0.64690(16) 0.0204(14) Uani 1 1 d . . . . .
C10 C 0.8200(10) 0.4967(4) 0.5657(2) 0.0280(18) Uani 1 1 d . . . . .
C46 C 0.1237(10) 0.5376(4) 0.80938(19) 0.0248(17) Uani 1 1 d . . . . .
C17 C 0.8750(10) 0.6326(4) 0.66463(19) 0.0269(18) Uani 1 1 d . . . . .
H17 H 0.9932 0.6515 0.6696 0.032 Uiso 1 1 calc R . . . .
C44 C 0.3066(10) 0.5682(4) 0.8007(2) 0.0270(18) Uani 1 1 d . . . . .
C37 C 0.3666(10) 0.4609(5) 0.9320(2) 0.0300(18) Uani 1 1 d . . . . .
H37 H 0.3930 0.4469 0.9084 0.036 Uiso 1 1 calc R . . . .
C5 C 0.6632(10) 0.3469(5) 0.44873(19) 0.0299(18) Uani 1 1 d . . . . .
H5 H 0.5902 0.3954 0.4491 0.036 Uiso 1 1 calc R . . . .
C51 C 0.0103(10) 0.5853(4) 0.83049(18) 0.0218(16) Uani 1 1 d . . . . .
C32 C 0.3167(10) 0.3468(4) 1.01819(19) 0.0252(17) Uani 1 1 d . . . . .
C30 C 0.1855(10) 0.2824(5) 1.0689(2) 0.0312(18) Uani 1 1 d . . . . .
H30 H 0.1027 0.2852 1.0878 0.037 Uiso 1 1 calc R . . . .
C11 C 0.8634(10) 0.4118(5) 0.5683(2) 0.0304(18) Uani 1 1 d . . . . .
H11 H 0.9014 0.3900 0.5902 0.036 Uiso 1 1 calc R . . . .
C2 C 0.8758(11) 0.2062(5) 0.4465(2) 0.0327(19) Uani 1 1 d . . . . .
H2 H 0.9497 0.1580 0.4457 0.039 Uiso 1 1 calc R . . . .
C31 C 0.1990(10) 0.3490(5) 1.04600(19) 0.0280(18) Uani 1 1 d . . . . .
H31 H 0.1260 0.3968 1.0495 0.034 Uiso 1 1 calc R . . . .
C00R C 0.0564(11) 0.7622(4) 0.7813(2) 0.0312(19) Uani 1 1 d . . . . .
C43 C 0.3768(10) 0.6267(4) 0.82043(19) 0.0252(17) Uani 1 1 d . . . . .
H43 H 0.4925 0.6480 0.8150 0.030 Uiso 1 1 calc R . . . .
C6 C 0.7842(10) 0.3319(4) 0.4764(2) 0.0263(17) Uani 1 1 d . . . . .
C13 C 0.8297(9) 0.5470(4) 0.5974(2) 0.0290(18) Uani 1 1 d . . . . .
H13 H 0.8843 0.5215 0.6172 0.035 Uiso 1 1 calc R . . . .
C29 C 0.2899(10) 0.2123(5) 1.0648(2) 0.035(2) Uani 1 1 d . . . . .
H29 H 0.2786 0.1663 1.0803 0.041 Uiso 1 1 calc R . . . .
C1 C 0.8900(10) 0.2608(5) 0.4741(2) 0.0314(19) Uani 1 1 d . . . . .
H1 H 0.9743 0.2495 0.4922 0.038 Uiso 1 1 calc R . . . .
C38 C 0.3672(10) 0.3992(5) 0.95714(19) 0.0291(18) Uani 1 1 d . . . . .
H38 H 0.3987 0.3441 0.9506 0.035 Uiso 1 1 calc R . . . .
C50 C -0.1533(10) 0.5561(4) 0.8418(2) 0.0300(18) Uani 1 1 d . . . . .
H50 H -0.2263 0.5891 0.8568 0.036 Uiso 1 1 calc R . . . .
C14 C 0.7703(9) 0.6249(5) 0.6019(2) 0.0282(18) Uani 1 1 d . . . . .
H14 H 0.7220 0.6521 0.5819 0.034 Uiso 1 1 calc R . . . .
C39 C 0.3230(10) 0.6098(4) 0.9137(2) 0.0303(19) Uani 1 1 d . . . . .
H39 H 0.3495 0.6651 0.9209 0.036 Uiso 1 1 calc R . . . .
C36 C 0.3282(10) 0.5434(4) 0.94057(19) 0.0265(17) Uani 1 1 d . . . . .
C24 C 0.3445(10) 0.5631(4) 0.6450(2) 0.0299(19) Uani 1 1 d . . . . .
H24 H 0.2696 0.5978 0.6311 0.036 Uiso 1 1 calc R . . . .
C7 C 0.7963(10) 0.3890(4) 0.5068(2) 0.0251(17) Uani 1 1 d . . . . .
C3 C 0.7532(10) 0.2211(5) 0.4193(2) 0.0304(18) Uani 1 1 d . . . . .
H3 H 0.7420 0.1835 0.4003 0.036 Uiso 1 1 calc R . . . .
C25 C 0.5103(9) 0.5915(4) 0.65604(19) 0.0237(17) Uani 1 1 d . . . . .
C45 C 0.4069(12) 0.5314(5) 0.7699(2) 0.041(2) Uani 1 1 d . . . . .
H45A H 0.4233 0.4715 0.7736 0.062 Uiso 1 1 calc GR . . . .
H45B H 0.5245 0.5583 0.7677 0.062 Uiso 1 1 calc GR . . . .
H45C H 0.3376 0.5405 0.7484 0.062 Uiso 1 1 calc GR . . . .
C27 C 0.4264(10) 0.2775(5) 1.0146(2) 0.0326(19) Uani 1 1 d . . . . .
H27 H 0.5129 0.2756 0.9963 0.039 Uiso 1 1 calc R . . . .
C21 C 0.5632(10) 0.4612(4) 0.6845(2) 0.0299(19) Uani 1 1 d . . . . .
H21 H 0.6373 0.4258 0.6982 0.036 Uiso 1 1 calc R . . . .
C12 C 0.8523(10) 0.3598(5) 0.5400(2) 0.0319(19) Uani 1 1 d . . . . .
H12 H 0.8829 0.3027 0.5428 0.038 Uiso 1 1 calc R . . . .
C40 C 0.2842(10) 0.5970(5) 0.88081(19) 0.0271(17) Uani 1 1 d . . . . .
H40 H 0.2581 0.5411 0.8744 0.033 Uiso 1 1 calc R . . . .
C19 C 0.9094(11) 0.5305(5) 0.7132(2) 0.040(2) Uani 1 1 d . . . . .
H19A H 0.9325 0.4720 0.7074 0.059 Uiso 1 1 calc GR . . . .
H19B H 0.8391 0.5336 0.7348 0.059 Uiso 1 1 calc GR . . . .
H19C H 1.0240 0.5596 0.7164 0.059 Uiso 1 1 calc GR . . . .
C4 C 0.6494(10) 0.2918(5) 0.4211(2) 0.0348(19) Uani 1 1 d . . . . .
H4 H 0.5663 0.3031 0.4028 0.042 Uiso 1 1 calc R . . . .
C41 C 0.2760(9) 0.6605(4) 0.8517(2) 0.0253(17) Uani 1 1 d . . . . .
C34 C 0.2869(10) 0.4978(4) 1.0009(2) 0.0287(19) Uani 1 1 d . . . . .
H34 H 0.2600 0.5116 1.0245 0.034 Uiso 1 1 calc R . . . .
C33 C 0.3230(10) 0.4155(4) 0.9917(2) 0.0255(17) Uani 1 1 d . . . . .
C28 C 0.4107(11) 0.2105(5) 1.0377(2) 0.034(2) Uani 1 1 d . . . . .
H28 H 0.4848 0.1629 1.0346 0.041 Uiso 1 1 calc R . . . .
C18 C 0.8067(10) 0.5705(4) 0.68399(19) 0.0249(17) Uani 1 1 d . . . . .
C9 C 0.7663(10) 0.5271(5) 0.5327(2) 0.0299(19) Uani 1 1 d . . . . .
H9 H 0.7386 0.5844 0.5301 0.036 Uiso 1 1 calc R . . . .
C47 C 0.0609(12) 0.4593(4) 0.7989(2) 0.036(2) Uani 1 1 d . . . . .
H47 H 0.1326 0.4255 0.7841 0.043 Uiso 1 1 calc R . . . .
C15 C 0.7730(9) 0.6732(4) 0.6356(2) 0.0247(17) Uani 1 1 d . . . . .
C20 C 0.6261(10) 0.5403(4) 0.6757(2) 0.0278(18) Uani 1 1 d . . . . .
C22 C 0.3976(10) 0.4329(5) 0.6740(2) 0.039(2) Uani 1 1 d . . . . .
H22 H 0.3587 0.3786 0.6803 0.046 Uiso 1 1 calc R . . . .
C16 C 0.8504(10) 0.7603(4) 0.6277(2) 0.0329(19) Uani 1 1 d . . . . .
H16A H 0.7775 0.7875 0.6097 0.049 Uiso 1 1 calc GR . . . .
H16B H 0.9744 0.7549 0.6194 0.049 Uiso 1 1 calc GR . . . .
H16C H 0.8486 0.7940 0.6491 0.049 Uiso 1 1 calc GR . . . .
C49 C -0.2104(11) 0.4780(5) 0.8313(2) 0.038(2) Uani 1 1 d . . . . .
H49 H -0.3236 0.4576 0.8389 0.046 Uiso 1 1 calc R . . . .
C48 C -0.1066(12) 0.4305(5) 0.8102(2) 0.042(2) Uani 1 1 d . . . . .
H48 H -0.1477 0.3771 0.8030 0.050 Uiso 1 1 calc R . . . .
C23 C 0.2879(11) 0.4839(5) 0.6542(2) 0.037(2) Uani 1 1 d . . . . .
H23 H 0.1732 0.4646 0.6469 0.045 Uiso 1 1 calc R . . . .
C42 C 0.3556(10) 0.7444(4) 0.86277(19) 0.0295(17) Uani 1 1 d . . . . .
H42A H 0.3554 0.7826 0.8428 0.044 Uiso 1 1 calc GR . . . .
H42B H 0.4792 0.7362 0.8709 0.044 Uiso 1 1 calc GR . . . .
H42C H 0.2832 0.7681 0.8817 0.044 Uiso 1 1 calc GR . . . .
C8 C 0.7534(10) 0.4740(5) 0.5041(2) 0.0300(19) Uani 1 1 d . . . . .
H8 H 0.7148 0.4957 0.4822 0.036 Uiso 1 1 calc R . . . .
C35 C 0.2904(10) 0.5600(5) 0.9753(2) 0.0308(19) Uani 1 1 d . . . . .
H35 H 0.2658 0.6158 0.9820 0.037 Uiso 1 1 calc R . . . .
C26 C 0.5592(11) 0.7599(5) 0.7101(2) 0.036(2) 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
S2 O4 1.420(5) . ?
S2 O3 1.420(5) . ?
S2 N2 1.616(6) . ?
S2 C00R 1.815(8) . ?
S1 O2 1.418(5) . ?
S1 O1 1.421(5) . ?
S1 N1 1.613(6) . ?
S1 C26 1.823(8) . ?
F3 C26 1.330(9) . ?
F7 C00R 1.339(8) . ?
F1 C26 1.343(9) . ?
F6 C00R 1.327(8) . ?
F2 C26 1.322(9) . ?
F8 C00R 1.333(9) . ?
N2 C51 1.451(8) . ?
N2 C41 1.523(8) . ?
N1 C25 1.463(8) . ?
N1 C15 1.547(8) . ?
C10 C11 1.405(10) . ?
C10 C13 1.460(10) . ?
C10 C9 1.406(10) . ?
C46 C44 1.485(10) . ?
C46 C51 1.397(10) . ?
C46 C47 1.398(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.341(10) . ?
C17 C15 1.495(10) . ?
C44 C43 1.312(10) . ?
C44 C45 1.515(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(10) . ?
C37 C36 1.394(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(10) . ?
C5 C4 1.381(10) . ?
C51 C50 1.375(10) . ?
C32 C31 1.378(10) . ?
C32 C27 1.388(10) . ?
C32 C33 1.498(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(10) . ?
C30 C29 1.378(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.367(10) . ?
C2 H2 0.9500 . ?
C2 C1 1.377(10) . ?
C2 C3 1.401(10) . ?
C31 H31 0.9500 . ?
C43 H43 0.9500 . ?
C43 C41 1.510(10) . ?
C6 C1 1.391(10) . ?
C6 C7 1.483(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.337(10) . ?
C29 H29 0.9500 . ?
C29 C28 1.372(11) . ?
C1 H1 0.9500 . ?
C38 H38 0.9500 . ?
C38 C33 1.386(10) . ?
C50 H50 0.9500 . ?
C50 C49 1.385(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.503(10) . ?
C39 H39 0.9500 . ?
C39 C36 1.479(10) . ?
C39 C40 1.306(10) . ?
C36 C35 1.382(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(10) . ?
C24 C23 1.385(10) . ?
C7 C12 1.416(10) . ?
C7 C8 1.406(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(10) . ?
C25 C20 1.407(10) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.395(11) . ?
C21 H21 0.9500 . ?
C21 C20 1.396(10) . ?
C21 C22 1.374(11) . ?
C12 H12 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.511(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C18 1.497(10) . ?
C4 H4 0.9500 . ?
C41 C42 1.532(10) . ?
C34 H34 0.9500 . ?
C34 C33 1.393(10) . ?
C34 C35 1.399(10) . ?
C28 H28 0.9500 . ?
C18 C20 1.464(10) . ?
C9 H9 0.9500 . ?
C9 C8 1.391(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.398(12) . ?
C15 C16 1.542(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C48 1.351(12) . ?
C48 H48 0.9500 . ?
C23 H23 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C8 H8 0.9500 . ?
C35 H35 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
O4 S2 N2 110.9(3) . . ?
O4 S2 C00R 104.7(3) . . ?
O3 S2 O4 119.9(3) . . ?
O3 S2 N2 108.6(3) . . ?
O3 S2 C00R 103.8(4) . . ?
N2 S2 C00R 108.1(3) . . ?
O2 S1 O1 120.7(3) . . ?
O2 S1 N1 109.1(3) . . ?
O2 S1 C26 103.3(4) . . ?
O1 S1 N1 110.1(3) . . ?
O1 S1 C26 105.0(4) . . ?
N1 S1 C26 107.6(3) . . ?
C51 N2 S2 116.4(4) . . ?
C51 N2 C41 111.2(5) . . ?
C41 N2 S2 125.9(5) . . ?
C25 N1 S1 116.6(5) . . ?
C25 N1 C15 111.0(5) . . ?
C15 N1 S1 125.7(5) . . ?
C11 C10 C13 117.8(7) . . ?
C9 C10 C11 117.7(7) . . ?
C9 C10 C13 124.5(7) . . ?
C51 C46 C44 120.0(6) . . ?
C51 C46 C47 117.1(7) . . ?
C47 C46 C44 122.7(7) . . ?
C18 C17 H17 118.6 . . ?
C18 C17 C15 122.8(7) . . ?
C15 C17 H17 118.6 . . ?
C46 C44 C45 119.7(7) . . ?
C43 C44 C46 118.3(7) . . ?
C43 C44 C45 122.0(7) . . ?
C38 C37 H37 119.3 . . ?
C38 C37 C36 121.4(7) . . ?
C36 C37 H37 119.3 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(7) . . ?
C46 C51 N2 116.5(6) . . ?
C50 C51 N2 121.4(6) . . ?
C50 C51 C46 122.0(6) . . ?
C31 C32 C27 118.1(7) . . ?
C31 C32 C33 121.5(7) . . ?
C27 C32 C33 120.4(7) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.1(7) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.5(7) . . ?
C12 C11 H11 119.2 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(7) . . ?
C3 C2 H2 119.7 . . ?
C32 C31 C30 120.9(7) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
F7 C00R S2 108.9(6) . . ?
F6 C00R S2 112.1(5) . . ?
F6 C00R F7 108.2(6) . . ?
F6 C00R F8 108.2(7) . . ?
F8 C00R S2 112.3(5) . . ?
F8 C00R F7 107.1(6) . . ?
C44 C43 H43 119.6 . . ?
C44 C43 C41 120.9(7) . . ?
C41 C43 H43 119.6 . . ?
C5 C6 C7 121.4(7) . . ?
C1 C6 C5 117.1(7) . . ?
C1 C6 C7 121.4(7) . . ?
C10 C13 H13 116.3 . . ?
C14 C13 C10 127.3(7) . . ?
C14 C13 H13 116.3 . . ?
C30 C29 H29 120.9 . . ?
C28 C29 C30 118.3(8) . . ?
C28 C29 H29 120.9 . . ?
C2 C1 C6 121.8(7) . . ?
C2 C1 H1 119.1 . . ?
C6 C1 H1 119.1 . . ?
C37 C38 H38 119.1 . . ?
C37 C38 C33 121.8(7) . . ?
C33 C38 H38 119.1 . . ?
C51 C50 H50 120.4 . . ?
C51 C50 C49 119.3(8) . . ?
C49 C50 H50 120.4 . . ?
C13 C14 H14 117.0 . . ?
C13 C14 C15 126.0(7) . . ?
C15 C14 H14 117.0 . . ?
C36 C39 H39 118.0 . . ?
C40 C39 H39 118.0 . . ?
C40 C39 C36 124.1(7) . . ?
C37 C36 C39 121.8(7) . . ?
C35 C36 C37 116.7(7) . . ?
C35 C36 C39 121.4(7) . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.8(7) . . ?
C23 C24 H24 120.1 . . ?
C12 C7 C6 121.1(6) . . ?
C8 C7 C6 121.9(7) . . ?
C8 C7 C12 117.0(7) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.2(7) . . ?
C4 C3 H3 120.9 . . ?
C24 C25 N1 121.1(6) . . ?
C24 C25 C20 121.2(7) . . ?
C20 C25 N1 117.7(6) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C32 C27 H27 119.8 . . ?
C32 C27 C28 120.5(7) . . ?
C28 C27 H27 119.8 . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C22 C21 C20 122.1(7) . . ?
C11 C12 C7 121.6(7) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C39 C40 H40 116.1 . . ?
C39 C40 C41 127.8(7) . . ?
C41 C40 H40 116.1 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
C5 C4 H4 119.2 . . ?
C3 C4 C5 121.6(7) . . ?
C3 C4 H4 119.2 . . ?
N2 C41 C42 113.3(6) . . ?
C43 C41 N2 107.4(6) . . ?
C43 C41 C40 108.6(6) . . ?
C43 C41 C42 110.1(6) . . ?
C40 C41 N2 105.2(6) . . ?
C40 C41 C42 112.0(6) . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(7) . . ?
C35 C34 H34 120.1 . . ?
C38 C33 C32 120.8(6) . . ?
C38 C33 C34 117.7(7) . . ?
C34 C33 C32 121.5(7) . . ?
C29 C28 C27 121.0(7) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C17 C18 C19 122.4(7) . . ?
C17 C18 C20 118.3(7) . . ?
C20 C18 C19 119.2(7) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 C10 120.8(7) . . ?
C8 C9 H9 119.6 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.5(8) . . ?
C48 C47 H47 119.7 . . ?
C17 C15 N1 106.7(6) . . ?
C17 C15 C14 114.6(6) . . ?
C17 C15 C16 110.5(6) . . ?
C14 C15 N1 103.6(6) . . ?
C14 C15 C16 107.9(6) . . ?
C16 C15 N1 113.4(6) . . ?
C25 C20 C18 119.0(6) . . ?
C21 C20 C25 117.0(7) . . ?
C21 C20 C18 123.9(7) . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(7) . . ?
C23 C22 H22 120.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C50 C49 H49 119.7 . . ?
C48 C49 C50 120.7(8) . . ?
C48 C49 H49 119.7 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.4(7) . . ?
C49 C48 H48 119.8 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.2(7) . . ?
C22 C23 H23 119.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(7) . . ?
C9 C8 H8 119.3 . . ?
C36 C35 C34 122.5(7) . . ?
C36 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
F3 C26 S1 111.9(6) . . ?
F3 C26 F1 107.5(7) . . ?
F1 C26 S1 108.9(6) . . ?
F2 C26 S1 112.2(5) . . ?
F2 C26 F3 108.0(7) . . ?
F2 C26 F1 108.1(6) . . ?

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
S2 N2 C51 C46 112.5(6) . . . . ?
S2 N2 C51 C50 -71.0(8) . . . . ?
S2 N2 C41 C43 -93.6(7) . . . . ?
S2 N2 C41 C40 150.8(5) . . . . ?
S2 N2 C41 C42 28.2(9) . . . . ?
S1 N1 C25 C24 70.3(8) . . . . ?
S1 N1 C25 C20 -111.4(6) . . . . ?
S1 N1 C15 C17 95.5(7) . . . . ?
S1 N1 C15 C14 -143.1(5) . . . . ?
S1 N1 C15 C16 -26.4(9) . . . . ?
O4 S2 N2 C51 167.8(5) . . . . ?
O4 S2 N2 C41 -43.1(7) . . . . ?
O4 S2 C00R F7 -65.0(6) . . . . ?
O4 S2 C00R F6 175.3(5) . . . . ?
O4 S2 C00R F8 53.3(6) . . . . ?
O2 S1 N1 C25 -33.7(6) . . . . ?
O2 S1 N1 C15 177.6(6) . . . . ?
O2 S1 C26 F3 177.2(5) . . . . ?
O2 S1 C26 F1 -64.1(6) . . . . ?
O2 S1 C26 F2 55.6(6) . . . . ?
O1 S1 N1 C25 -168.3(5) . . . . ?
O1 S1 N1 C15 43.0(6) . . . . ?
O1 S1 C26 F3 -55.4(6) . . . . ?
O1 S1 C26 F1 63.3(6) . . . . ?
O1 S1 C26 F2 -177.0(5) . . . . ?
O3 S2 N2 C51 34.0(6) . . . . ?
O3 S2 N2 C41 -176.9(6) . . . . ?
O3 S2 C00R F7 61.4(6) . . . . ?
O3 S2 C00R F6 -58.2(6) . . . . ?
O3 S2 C00R F8 179.8(5) . . . . ?
N2 S2 C00R F7 176.6(5) . . . . ?
N2 S2 C00R F6 57.0(6) . . . . ?
N2 S2 C00R F8 -65.0(6) . . . . ?
N2 C51 C50 C49 -178.3(7) . . . . ?
N1 S1 C26 F3 61.9(6) . . . . ?
N1 S1 C26 F1 -179.4(5) . . . . ?
N1 S1 C26 F2 -59.7(6) . . . . ?
N1 C25 C20 C21 179.3(6) . . . . ?
N1 C25 C20 C18 -3.9(10) . . . . ?
C10 C11 C12 C7 -0.1(12) . . . . ?
C10 C13 C14 C15 176.3(7) . . . . ?
C10 C9 C8 C7 -1.2(11) . . . . ?
C46 C44 C43 C41 1.5(10) . . . . ?
C46 C51 C50 C49 -2.0(11) . . . . ?
C46 C47 C48 C49 0.2(12) . . . . ?
C17 C18 C20 C25 -19.6(10) . . . . ?
C17 C18 C20 C21 157.0(8) . . . . ?
C44 C46 C51 N2 2.7(10) . . . . ?
C44 C46 C51 C50 -173.8(7) . . . . ?
C44 C46 C47 C48 174.6(7) . . . . ?
C44 C43 C41 N2 -38.2(9) . . . . ?
C44 C43 C41 C40 75.2(8) . . . . ?
C44 C43 C41 C42 -161.9(7) . . . . ?
C37 C38 C33 C32 177.3(7) . . . . ?
C37 C38 C33 C34 -3.4(11) . . . . ?
C37 C36 C35 C34 -1.1(12) . . . . ?
C5 C6 C1 C2 -1.0(10) . . . . ?
C5 C6 C7 C12 152.4(7) . . . . ?
C5 C6 C7 C8 -27.7(11) . . . . ?
C51 N2 C41 C43 56.9(7) . . . . ?
C51 N2 C41 C40 -58.7(7) . . . . ?
C51 N2 C41 C42 178.6(6) . . . . ?
C51 C46 C44 C43 18.8(10) . . . . ?
C51 C46 C44 C45 -161.5(7) . . . . ?
C51 C46 C47 C48 -1.6(11) . . . . ?
C51 C50 C49 C48 0.5(12) . . . . ?
C32 C27 C28 C29 -1.5(12) . . . . ?
C30 C29 C28 C27 -0.7(12) . . . . ?
C11 C10 C13 C14 -169.7(7) . . . . ?
C11 C10 C9 C8 1.3(11) . . . . ?
C2 C3 C4 C5 -0.5(11) . . . . ?
C31 C32 C27 C28 3.1(11) . . . . ?
C31 C32 C33 C38 -148.3(8) . . . . ?
C31 C32 C33 C34 32.4(11) . . . . ?
C31 C30 C29 C28 1.2(12) . . . . ?
C00R S2 N2 C51 -78.0(6) . . . . ?
C00R S2 N2 C41 71.1(6) . . . . ?
C6 C5 C4 C3 -0.4(12) . . . . ?
C6 C7 C12 C11 -179.8(7) . . . . ?
C6 C7 C8 C9 -179.6(7) . . . . ?
C13 C10 C11 C12 177.9(7) . . . . ?
C13 C10 C9 C8 -177.2(7) . . . . ?
C13 C14 C15 N1 -107.1(8) . . . . ?
C13 C14 C15 C17 8.8(11) . . . . ?
C13 C14 C15 C16 132.4(8) . . . . ?
C29 C30 C31 C32 0.4(12) . . . . ?
C1 C2 C3 C4 0.6(11) . . . . ?
C1 C6 C7 C12 -26.6(11) . . . . ?
C1 C6 C7 C8 153.2(7) . . . . ?
C38 C37 C36 C39 -178.5(7) . . . . ?
C38 C37 C36 C35 -0.2(12) . . . . ?
C50 C49 C48 C47 0.4(13) . . . . ?
C39 C36 C35 C34 177.2(7) . . . . ?
C39 C40 C41 N2 -112.1(9) . . . . ?
C39 C40 C41 C43 133.1(8) . . . . ?
C39 C40 C41 C42 11.4(11) . . . . ?
C36 C37 C38 C33 2.5(12) . . . . ?
C36 C39 C40 C41 -179.9(7) . . . . ?
C24 C25 C20 C21 -2.3(11) . . . . ?
C24 C25 C20 C18 174.5(7) . . . . ?
C7 C6 C1 C2 178.0(7) . . . . ?
C3 C2 C1 C6 0.2(11) . . . . ?
C25 N1 C15 C17 -54.6(7) . . . . ?
C25 N1 C15 C14 66.8(7) . . . . ?
C25 N1 C15 C16 -176.5(6) . . . . ?
C25 C24 C23 C22 -0.9(12) . . . . ?
C45 C44 C43 C41 -178.2(7) . . . . ?
C27 C32 C31 C30 -2.5(11) . . . . ?
C27 C32 C33 C38 29.6(11) . . . . ?
C27 C32 C33 C34 -149.7(7) . . . . ?
C21 C22 C23 C24 0.0(13) . . . . ?
C12 C7 C8 C9 0.3(11) . . . . ?
C40 C39 C36 C37 27.5(12) . . . . ?
C40 C39 C36 C35 -150.8(8) . . . . ?
C19 C18 C20 C25 161.5(7) . . . . ?
C19 C18 C20 C21 -22.0(11) . . . . ?
C4 C5 C6 C1 1.1(11) . . . . ?
C4 C5 C6 C7 -178.0(7) . . . . ?
C41 N2 C51 C46 -41.0(8) . . . . ?
C41 N2 C51 C50 135.5(7) . . . . ?
C33 C32 C31 C30 175.4(7) . . . . ?
C33 C32 C27 C28 -174.9(7) . . . . ?
C33 C34 C35 C36 0.2(12) . . . . ?
C18 C17 C15 N1 34.9(9) . . . . ?
C18 C17 C15 C14 -79.2(9) . . . . ?
C18 C17 C15 C16 158.5(7) . . . . ?
C9 C10 C11 C12 -0.7(12) . . . . ?
C9 C10 C13 C14 8.9(12) . . . . ?
C47 C46 C44 C43 -157.3(7) . . . . ?
C47 C46 C44 C45 22.4(11) . . . . ?
C47 C46 C51 N2 179.0(6) . . . . ?
C47 C46 C51 C50 2.5(11) . . . . ?
C15 N1 C25 C24 -136.6(7) . . . . ?
C15 N1 C25 C20 41.8(8) . . . . ?
C15 C17 C18 C19 -179.7(7) . . . . ?
C15 C17 C18 C20 1.4(10) . . . . ?
C20 C21 C22 C23 -0.4(13) . . . . ?
C22 C21 C20 C25 1.5(11) . . . . ?
C22 C21 C20 C18 -175.1(7) . . . . ?
C23 C24 C25 N1 -179.7(7) . . . . ?
C23 C24 C25 C20 2.0(11) . . . . ?
C8 C7 C12 C11 0.3(11) . . . . ?
C35 C34 C33 C32 -178.7(7) . . . . ?
C35 C34 C33 C38 2.1(11) . . . . ?
C26 S1 N1 C25 77.7(6) . . . . ?
C26 S1 N1 C15 -71.0(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.734
_oxdiff_exptl_absorpt_empirical_full_min 0.603
