# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_fpamn1lt
_database_code_depnum_ccdc_archive 'CCDC 2178647'
loop_
_audit_author_name
_audit_author_address
'PRAVEEN MANAGUTTI'
;Department of chemistry,Khalifa University, Abu Dhabi, UAE
United Arab Emirates
;
_audit_update_record             
;
2022-06-13 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;
_audit_creation_date             2022-06-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 S'
_chemical_formula_sum            'C30 H22 S'
_chemical_formula_weight         414.53
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   28.3784(2)
_cell_length_b                   9.76550(10)
_cell_length_c                   23.8510(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.1820(10)
_cell_angle_gamma                90
_cell_volume                     6599.62(10)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    22231
_cell_measurement_temperature    169.8(5)
_cell_measurement_theta_max      76.5820
_cell_measurement_theta_min      3.1190
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.807
_exptl_absorpt_coefficient_mu    1.397
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            51270
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.817
_diffrn_reflns_theta_min         3.712
_diffrn_ambient_temperature      169.8(5)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00 -47.00   0.50    3.21    --  -47.42 115.00 112.00   52
  2  ω    -89.00 -47.00   0.50    3.21    --  -47.42-167.00-122.00   84
  3  ω     40.00  86.00   0.50    3.21    --   47.42-115.00  22.00   92
  4  ω     47.00 115.00   0.50    3.21    --   47.42 167.00-102.00  136
  5  ω   -103.00 -70.00   0.50   12.83    -- -106.00 115.00 112.00   66
  6  ω   -111.00 -86.00   0.50   12.83    -- -106.00 167.00-102.00   50
  7  ω   -177.00 -80.00   0.50   12.83    -- -106.00-115.00  22.00  194
  8  ω     76.00 101.00   0.50   12.83    --  106.39 167.00-102.00   50
  9  ω     63.00  88.00   0.50   12.83    --  106.39-167.00-122.00   50
 10  ω    105.00 130.00   0.50   12.83    --  106.39 115.00 112.00   50
 11  ω     38.00 108.00   0.50   12.83    --  106.39-115.00  22.00  140
 12  ω   -118.00 -87.00   0.50    3.21    --  -47.42-125.00 150.00   62
 13  ω     74.00  99.00   0.50    3.21    --   47.42 125.00  30.00   50
 14  ω    -10.00  27.00   0.50    3.21    --   47.42 -19.00 -60.00   74
 15  ω    -22.00  23.00   0.50    3.21    --   47.42 -19.00 -90.00   90
 16  ω    -27.00  27.00   0.50    3.21    --   47.42 -19.00-180.00  108
 17  ω   -177.00-150.00   0.50   12.83    -- -106.00 -15.00-150.00   54
 18  ω   -140.00-114.00   0.50   12.83    -- -106.00 -15.00-150.00   52
 19  ω    -71.00 -45.00   0.50   12.83    -- -106.00  61.00  60.00   52
 20  ω    -67.00 -35.00   0.50   12.83    -- -106.00  61.00  90.00   64
 21  ω    -67.00 -40.00   0.50   12.83    -- -106.00  61.00 120.00   54
 22  ω   -176.00 -97.00   0.50   12.83    -- -106.00 -45.00 -60.00  158
 23  ω    101.00 178.00   0.50   12.83    --  106.39  30.00  30.00  154
 24  ω     43.00 111.00   0.50   12.83    --  106.39-125.00  90.00  136
 25  ω     34.00  71.00   0.50   12.83    --  106.39-125.00-120.00   74
 26  ω     42.00  67.00   0.50   12.83    --  106.39 -61.00 150.00   50
 27  ω     75.00 104.00   0.50   12.83    --  106.39 -77.00  30.00   58
 28  ω     37.00  68.00   0.50   12.83    --  106.39 -77.00  30.00   62
 29  ω     41.00  67.00   0.50   12.83    --  106.39 -61.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10888
_reflns_number_total             13356
_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 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         13356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0679P)²+1.2725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1218
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All S(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C62(H62A,H62B), C14(H14A,H14B), C32(H32A,H32B), C31(H31A,
 H31B), C61(H61A,H61B)
2.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C22(H22), C24(H24), C23(H23), C8(H8), C30(H30), C29(H29), C66(H66),
 C5(H5), C4(H4), C90(H90), C84(H84), C16(H16), C72(H72), C3(H3), C20(H20),
 C60(H60), C1(H1), C88(H88), C89(H89), C86(H86), C17(H17), C67(H67), C54(H54),
 C85(H85), C70(H70), C58(H58), C2(H2), C52(H52), C53(H53), C59(H59), C68(H68),
 C46(H46), C50(H50), C48(H48), C35(H35), C18(H18), C49(H49), C69(H69), C75(H75),
  C79(H79), C19(H19), C77(H77), C47(H47), C76(H76), C42(H42), C38(H38),
 C78(H78), C40(H40), C39(H39), C41(H41)
2.c Idealised tetrahedral OH refined as rotating group:
 S1(H1A), S2(H2A), S3(H3A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C21 C 0.05393(4) 0.89403(15) 0.82192(5) 0.0281(3) Uani 1 1 d . . . . .
C11 C 0.07078(5) 0.75179(14) 0.82826(5) 0.0280(3) Uani 1 1 d . . . . .
C26 C 0.05871(4) 0.92849(14) 0.76483(5) 0.0280(3) Uani 1 1 d . . . . .
C12 C 0.08524(5) 0.70567(14) 0.77520(5) 0.0280(3) Uani 1 1 d . . . . .
C15 C 0.06294(5) 0.72335(15) 0.93122(5) 0.0315(3) Uani 1 1 d . . . . .
C10 C 0.07202(5) 0.66503(15) 0.87479(5) 0.0298(3) Uani 1 1 d . . . . .
C27 C 0.07776(5) 0.81866(14) 0.73455(5) 0.0279(3) Uani 1 1 d . . . . .
C6 C 0.11888(5) 0.52108(15) 0.71534(5) 0.0305(3) Uani 1 1 d . . . . .
C7 C 0.10029(5) 0.57113(15) 0.76884(5) 0.0299(3) Uani 1 1 d . . . . .
C25 C 0.04434(5) 1.05329(15) 0.74088(6) 0.0306(3) Uani 1 1 d . . . . .
C9 C 0.08444(5) 0.52744(15) 0.86727(6) 0.0329(3) Uani 1 1 d . . . . .
C28 C 0.08190(5) 0.83481(15) 0.67766(6) 0.0315(3) Uani 1 1 d . . . . .
H28 H 0.094257 0.763264 0.655828 0.038 Uiso 1 1 calc R U . . .
C83 C 0.26970(5) 0.29930(15) 0.31157(6) 0.0332(3) Uani 1 1 d . . . . .
C82 C 0.23243(5) 0.33583(15) 0.34518(6) 0.0335(3) Uani 1 1 d . . . . .
C71 C 0.29848(5) 0.31219(15) 0.40574(6) 0.0328(3) Uani 1 1 d . . . . .
C65 C 0.31533(5) 0.32518(16) 0.50971(6) 0.0350(3) Uani 1 1 d . . . . .
C22 C 0.03444(5) 0.98974(15) 0.85632(6) 0.0317(3) Uani 1 1 d . . . . .
H22 H 0.030209 0.969836 0.894703 0.038 Uiso 1 1 calc R U . . .
C80 C 0.31183(5) 0.28303(15) 0.35053(6) 0.0326(3) Uani 1 1 d . . . . .
C56 C 0.28420(5) 0.63983(15) 0.11557(6) 0.0359(3) Uani 1 1 d . . . . .
C24 C 0.02555(5) 1.15072(15) 0.77765(6) 0.0346(3) Uani 1 1 d . . . . .
H24 H 0.016176 1.238455 0.763905 0.042 Uiso 1 1 calc R U . . .
C74 C 0.37103(5) 0.19886(18) 0.28386(6) 0.0372(3) Uani 1 1 d . . . . .
C23 C 0.02088(5) 1.11836(16) 0.83318(6) 0.0347(3) Uani 1 1 d . . . . .
H23 H 0.008026 1.185003 0.857004 0.042 Uiso 1 1 calc R U . . .
C57 C 0.27323(5) 0.64614(15) 0.05707(7) 0.0363(3) Uani 1 1 d . . . . .
C44 C 0.31905(5) 0.66040(15) 0.03055(6) 0.0358(3) Uani 1 1 d . . . . .
C8 C 0.09835(5) 0.48310(15) 0.81497(6) 0.0337(3) Uani 1 1 d . . . . .
H8 H 0.106808 0.389747 0.810568 0.040 Uiso 1 1 calc R U . . .
C81 C 0.24744(5) 0.34548(15) 0.40277(6) 0.0336(3) Uani 1 1 d . . . . .
C64 C 0.33057(5) 0.29732(16) 0.45179(6) 0.0355(3) Uani 1 1 d . . . . .
C87 C 0.18589(5) 0.35550(16) 0.32448(7) 0.0392(3) Uani 1 1 d . . . . .
C30 C 0.04911(5) 1.06668(16) 0.68216(6) 0.0355(3) Uani 1 1 d . . . . .
H30 H 0.039695 1.149048 0.663535 0.043 Uiso 1 1 calc R U . . .
C29 C 0.06732(5) 0.96077(17) 0.65226(6) 0.0366(3) Uani 1 1 d . . . . .
H29 H 0.070290 0.972069 0.613055 0.044 Uiso 1 1 calc R U . . .
C43 C 0.35540(5) 0.66082(16) 0.07410(6) 0.0369(3) Uani 1 1 d . . . . .
C55 C 0.25044(6) 0.62524(16) 0.15579(7) 0.0392(3) Uani 1 1 d . . . . .
C45 C 0.29056(6) 0.66953(16) -0.07065(6) 0.0383(3) Uani 1 1 d . . . . .
C66 C 0.31822(5) 0.45584(16) 0.53264(6) 0.0377(3) Uani 1 1 d . . . . .
H66 H 0.331201 0.528531 0.511986 0.045 Uiso 1 1 calc R U . . .
C34 C 0.32964(6) 0.66996(16) -0.02582(7) 0.0390(3) Uani 1 1 d . . . . .
C73 C 0.35702(5) 0.23661(17) 0.34111(6) 0.0364(3) Uani 1 1 d . . . . .
C51 C 0.33321(5) 0.64898(16) 0.12846(7) 0.0373(3) Uani 1 1 d . . . . .
C5 C 0.15931(5) 0.57796(17) 0.69493(6) 0.0384(3) Uani 1 1 d . . . . .
H5 H 0.174836 0.650667 0.714932 0.046 Uiso 1 1 calc R U . . .
C63 C 0.37623(5) 0.24928(18) 0.44221(6) 0.0402(3) Uani 1 1 d . . . . .
C4 C 0.17739(6) 0.53028(17) 0.64577(7) 0.0410(3) Uani 1 1 d . . . . .
H4 H 0.205029 0.570530 0.632205 0.049 Uiso 1 1 calc R U . . .
C90 C 0.21440(6) 0.37697(16) 0.44082(7) 0.0398(3) Uani 1 1 d . . . . .
H90 H 0.223067 0.383779 0.479770 0.048 Uiso 1 1 calc R U . . .
C84 C 0.26006(6) 0.28272(18) 0.25480(7) 0.0405(3) Uani 1 1 d . . . . .
H84 H 0.284417 0.258683 0.230873 0.049 Uiso 1 1 calc R U . . .
C16 C 0.09930(6) 0.79405(17) 0.95990(6) 0.0379(3) Uani 1 1 d . . . . .
H16 H 0.129339 0.799325 0.944337 0.046 Uiso 1 1 calc R U . . .
C13 C 0.08408(6) 0.42761(16) 0.91570(6) 0.0388(3) Uani 1 1 d . . . . .
H13A H 0.056859 0.447964 0.938551 0.047 Uiso 1 1 calc R U . . .
H13B H 0.080122 0.333459 0.900784 0.047 Uiso 1 1 calc R U . . .
C72 C 0.38854(5) 0.22033(19) 0.38772(7) 0.0419(4) Uani 1 1 d . . . . .
H72 H 0.419529 0.188323 0.382061 0.050 Uiso 1 1 calc R U . . .
C3 C 0.09652(6) 0.41587(17) 0.68521(6) 0.0411(4) Uani 1 1 d . . . . .
H3 H 0.068560 0.376295 0.698219 0.049 Uiso 1 1 calc R U . . .
C20 C 0.01941(6) 0.71599(19) 0.95518(6) 0.0433(4) Uani 1 1 d . . . . .
H20 H -0.005701 0.666302 0.936700 0.052 Uiso 1 1 calc R U . . .
C60 C 0.20291(6) 0.61306(18) 0.13488(8) 0.0448(4) Uani 1 1 d . . . . .
H60 H 0.178574 0.600482 0.160183 0.054 Uiso 1 1 calc R U . . .
C1 C 0.15525(6) 0.42448(17) 0.61662(6) 0.0421(4) Uani 1 1 d . . . . .
H1 H 0.167811 0.390575 0.583232 0.051 Uiso 1 1 calc R U . . .
C88 C 0.15285(6) 0.38894(17) 0.36459(8) 0.0451(4) Uani 1 1 d . . . . .
H88 H 0.120752 0.404479 0.352868 0.054 Uiso 1 1 calc R U . . .
C89 C 0.16706(6) 0.39903(17) 0.42053(8) 0.0455(4) Uani 1 1 d . . . . .
H89 H 0.144223 0.421711 0.446665 0.055 Uiso 1 1 calc R U . . .
C36 C 0.40259(6) 0.66934(18) 0.06107(7) 0.0426(4) Uani 1 1 d . . . . .
C86 C 0.17705(6) 0.33793(18) 0.26572(8) 0.0458(4) Uani 1 1 d . . . . .
H86 H 0.146110 0.350977 0.249303 0.055 Uiso 1 1 calc R U . . .
C17 C 0.09239(7) 0.85698(19) 1.01086(7) 0.0472(4) Uani 1 1 d . . . . .
H17 H 0.117692 0.904264 1.030083 0.057 Uiso 1 1 calc R U . . .
C67 C 0.30221(6) 0.48052(18) 0.58558(7) 0.0444(4) Uani 1 1 d . . . . .
H67 H 0.304081 0.570284 0.600898 0.053 Uiso 1 1 calc R U . . .
C54 C 0.26795(6) 0.62404(19) 0.21274(7) 0.0457(4) Uani 1 1 d . . . . .
H54 H 0.246675 0.615851 0.241943 0.055 Uiso 1 1 calc R U . . .
C85 C 0.21312(6) 0.30215(19) 0.23264(7) 0.0461(4) Uani 1 1 d . . . . .
H85 H 0.206416 0.289960 0.193490 0.055 Uiso 1 1 calc R U . . .
C70 C 0.29676(7) 0.22064(18) 0.54098(7) 0.0475(4) Uani 1 1 d . . . . .
H70 H 0.294924 0.130628 0.525910 0.057 Uiso 1 1 calc R U . . .
C58 C 0.22661(6) 0.63682(18) 0.03831(7) 0.0435(4) Uani 1 1 d . . . . .
H58 H 0.217810 0.641983 -0.000649 0.052 Uiso 1 1 calc R U . . .
C33 C 0.37722(6) 0.67845(19) -0.03855(7) 0.0452(4) Uani 1 1 d . . . . .
C2 C 0.11487(7) 0.36822(19) 0.63610(7) 0.0496(4) Uani 1 1 d . . . . .
H2 H 0.099371 0.296017 0.615749 0.059 Uiso 1 1 calc R U . . .
C52 C 0.34903(6) 0.64601(19) 0.18404(7) 0.0454(4) Uani 1 1 d . . . . .
H52 H 0.381789 0.651454 0.194384 0.055 Uiso 1 1 calc R U . . .
C53 C 0.31530(7) 0.6346(2) 0.22559(7) 0.0504(4) Uani 1 1 d . . . . .
H53 H 0.326144 0.634370 0.264000 0.061 Uiso 1 1 calc R U . . .
C62 C 0.41274(6) 0.2310(2) 0.49044(7) 0.0483(4) Uani 1 1 d . . . . .
H62A H 0.396827 0.207354 0.525048 0.058 Uiso 1 1 calc R U . . .
H62B H 0.434272 0.154960 0.481908 0.058 Uiso 1 1 calc R U . . .
C14 C 0.12903(7) 0.43516(18) 0.95253(6) 0.0453(4) Uani 1 1 d . . . . .
H14A H 0.136047 0.531834 0.962306 0.054 Uiso 1 1 calc R U . . .
H14B H 0.155628 0.398679 0.931891 0.054 Uiso 1 1 calc R U . . .
C59 C 0.19198(6) 0.6194(2) 0.07835(8) 0.0490(4) Uani 1 1 d . . . . .
H59 H 0.159829 0.611713 0.065361 0.059 Uiso 1 1 calc R U . . .
C68 C 0.28360(6) 0.37583(19) 0.61613(7) 0.0467(4) Uani 1 1 d . . . . .
H68 H 0.272701 0.393321 0.652388 0.056 Uiso 1 1 calc R U . . .
C46 C 0.27700(7) 0.54902(18) -0.09762(7) 0.0502(4) Uani 1 1 d . . . . .
H46 H 0.293788 0.466757 -0.089143 0.060 Uiso 1 1 calc R U . . .
C37 C 0.44117(6) 0.6664(2) 0.10640(7) 0.0474(4) Uani 1 1 d . . . . .
C50 C 0.26628(7) 0.78831(18) -0.08489(8) 0.0500(4) Uani 1 1 d . . . . .
H50 H 0.275579 0.872142 -0.067361 0.060 Uiso 1 1 calc R U . . .
C48 C 0.21471(7) 0.66655(19) -0.15017(7) 0.0496(4) Uani 1 1 d . . . . .
H48 H 0.188592 0.665335 -0.176862 0.060 Uiso 1 1 calc R U . . .
C35 C 0.41256(6) 0.6780(2) 0.00473(7) 0.0481(4) Uani 1 1 d . . . . .
H35 H 0.444583 0.683941 -0.004700 0.058 Uiso 1 1 calc R U . . .
C18 C 0.04879(7) 0.85112(19) 1.03378(7) 0.0500(4) Uani 1 1 d . . . . .
H18 H 0.043852 0.895184 1.068479 0.060 Uiso 1 1 calc R U . . .
C49 C 0.22860(7) 0.78693(19) -0.12436(8) 0.0520(4) Uani 1 1 d . . . . .
H49 H 0.212285 0.869524 -0.133629 0.062 Uiso 1 1 calc R U . . .
C69 C 0.28085(7) 0.2454(2) 0.59387(8) 0.0535(4) Uani 1 1 d . . . . .
H69 H 0.268077 0.172858 0.614784 0.064 Uiso 1 1 calc R U . . .
C32 C 0.39228(7) 0.6910(2) -0.09824(7) 0.0530(4) Uani 1 1 d . . . . .
H32A H 0.422646 0.642596 -0.101664 0.064 Uiso 1 1 calc R U . . .
H32B H 0.368407 0.646669 -0.124099 0.064 Uiso 1 1 calc R U . . .
C75 C 0.38259(7) 0.2975(2) 0.24579(8) 0.0535(4) Uani 1 1 d . . . . .
H75 H 0.381864 0.391447 0.256053 0.064 Uiso 1 1 calc R U . . .
C79 C 0.37221(7) 0.0637(2) 0.26773(8) 0.0551(5) Uani 1 1 d . . . . .
H79 H 0.364208 -0.005700 0.293434 0.066 Uiso 1 1 calc R U . . .
C19 C 0.01239(7) 0.7805(2) 1.00577(7) 0.0534(4) Uani 1 1 d . . . . .
H19 H -0.017674 0.776282 1.021329 0.064 Uiso 1 1 calc R U . . .
C77 C 0.39667(7) 0.1266(2) 0.17713(8) 0.0571(5) Uani 1 1 d . . . . .
H77 H 0.405714 0.101951 0.140724 0.068 Uiso 1 1 calc R U . . .
C47 C 0.23902(8) 0.5476(2) -0.13696(8) 0.0572(5) Uani 1 1 d . . . . .
H47 H 0.229753 0.464184 -0.154864 0.069 Uiso 1 1 calc R U . . .
C31 C 0.39779(7) 0.8388(2) -0.11490(8) 0.0564(5) Uani 1 1 d . . . . .
H31A H 0.417299 0.887456 -0.085517 0.068 Uiso 1 1 calc R U . . .
H31B H 0.366411 0.883291 -0.118194 0.068 Uiso 1 1 calc R U . . .
C61 C 0.44063(7) 0.3608(2) 0.49960(8) 0.0571(5) Uani 1 1 d . . . . .
H61A H 0.418741 0.438103 0.504844 0.068 Uiso 1 1 calc R U . . .
H61B H 0.458479 0.380169 0.465990 0.068 Uiso 1 1 calc R U . . .
C76 C 0.39531(7) 0.2606(2) 0.19242(8) 0.0612(5) Uani 1 1 d . . . . .
H76 H 0.403123 0.329580 0.166426 0.073 Uiso 1 1 calc R U . . .
C42 C 0.46145(7) 0.5422(2) 0.12343(9) 0.0621(5) Uani 1 1 d . . . . .
H42 H 0.453268 0.460550 0.103529 0.075 Uiso 1 1 calc R U . . .
C38 C 0.45579(7) 0.7852(3) 0.13319(10) 0.0668(6) Uani 1 1 d . . . . .
H38 H 0.443823 0.871169 0.120288 0.080 Uiso 1 1 calc R U . . .
C78 C 0.38494(9) 0.0276(2) 0.21441(8) 0.0664(6) Uani 1 1 d . . . . .
H78 H 0.385520 -0.066153 0.203768 0.080 Uiso 1 1 calc R U . . .
C40 C 0.50589(7) 0.6550(4) 0.19792(9) 0.0808(9) Uani 1 1 d . . . . .
H40 H 0.526644 0.650454 0.230521 0.097 Uiso 1 1 calc R U . . .
C39 C 0.48846(8) 0.7791(4) 0.17968(11) 0.0840(8) Uani 1 1 d . . . . .
H39 H 0.498433 0.860847 0.198407 0.101 Uiso 1 1 calc R U . . .
C41 C 0.49360(8) 0.5376(3) 0.16947(10) 0.0788(8) Uani 1 1 d . . . . .
H41 H 0.507091 0.452556 0.181241 0.095 Uiso 1 1 calc R U . . .
S1 S 0.48131(2) 0.34684(6) 0.56056(2) 0.05964(14) Uani 1 1 d . . . . .
H1A H 0.480990 0.231683 0.578089 0.072 Uiso 1 1 calc R U . . .
S2 S 0.12300(2) 0.33715(5) 1.01588(2) 0.05553(13) Uani 1 1 d . . . . .
H2A H 0.161241 0.318720 1.038666 0.067 Uiso 1 1 calc R U . . .
S3 S 0.42562(2) 0.85086(7) -0.18152(2) 0.06624(16) Uani 1 1 d . . . . .
H3A H 0.419470 0.746129 -0.207203 0.079 Uiso 1 1 calc R U . . .


_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
C21 C11 1.474(2) . ?
C21 C26 1.4166(18) . ?
C21 C22 1.379(2) . ?
C11 C12 1.4250(18) . ?
C11 C10 1.3952(19) . ?
C26 C27 1.4167(19) . ?
C26 C25 1.397(2) . ?
C12 C27 1.4764(19) . ?
C12 C7 1.392(2) . ?
C15 C10 1.4970(19) . ?
C15 C16 1.390(2) . ?
C15 C20 1.391(2) . ?
C10 C9 1.403(2) . ?
C27 C28 1.3775(18) . ?
C6 C7 1.4899(18) . ?
C6 C5 1.387(2) . ?
C6 C3 1.387(2) . ?
C7 C8 1.400(2) . ?
C25 C24 1.418(2) . ?
C25 C30 1.421(2) . ?
C9 C8 1.398(2) . ?
C9 C13 1.5119(19) . ?
C28 H28 0.9500 . ?
C28 C29 1.422(2) . ?
C83 C82 1.408(2) . ?
C83 C80 1.482(2) . ?
C83 C84 1.376(2) . ?
C82 C81 1.419(2) . ?
C82 C87 1.397(2) . ?
C71 C80 1.419(2) . ?
C71 C81 1.482(2) . ?
C71 C64 1.395(2) . ?
C65 C64 1.495(2) . ?
C65 C66 1.389(2) . ?
C65 C70 1.386(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.417(2) . ?
C80 C73 1.390(2) . ?
C56 C57 1.414(2) . ?
C56 C55 1.400(2) . ?
C56 C51 1.411(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.375(2) . ?
C74 C73 1.490(2) . ?
C74 C75 1.376(2) . ?
C74 C79 1.376(3) . ?
C23 H23 0.9500 . ?
C57 C44 1.484(2) . ?
C57 C58 1.376(2) . ?
C44 C43 1.423(2) . ?
C44 C34 1.397(2) . ?
C8 H8 0.9500 . ?
C81 C90 1.376(2) . ?
C64 C63 1.409(2) . ?
C87 C88 1.414(2) . ?
C87 C86 1.420(2) . ?
C30 H30 0.9500 . ?
C30 C29 1.373(2) . ?
C29 H29 0.9500 . ?
C43 C51 1.477(2) . ?
C43 C36 1.394(2) . ?
C55 C60 1.417(2) . ?
C55 C54 1.420(2) . ?
C45 C34 1.497(2) . ?
C45 C46 1.385(2) . ?
C45 C50 1.382(2) . ?
C66 H66 0.9500 . ?
C66 C67 1.387(2) . ?
C34 C33 1.403(2) . ?
C73 C72 1.397(2) . ?
C51 C52 1.376(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.386(2) . ?
C63 C72 1.393(2) . ?
C63 C62 1.515(2) . ?
C4 H4 0.9500 . ?
C4 C1 1.377(2) . ?
C90 H90 0.9500 . ?
C90 C89 1.419(2) . ?
C84 H84 0.9500 . ?
C84 C85 1.418(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.510(2) . ?
C72 H72 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.388(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.385(2) . ?
C60 H60 0.9500 . ?
C60 C59 1.368(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.375(2) . ?
C88 H88 0.9500 . ?
C88 C89 1.376(3) . ?
C89 H89 0.9500 . ?
C36 C37 1.496(2) . ?
C36 C35 1.391(2) . ?
C86 H86 0.9500 . ?
C86 C85 1.372(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.378(2) . ?
C54 H54 0.9500 . ?
C54 C53 1.366(3) . ?
C85 H85 0.9500 . ?
C70 H70 0.9500 . ?
C70 C69 1.385(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.418(3) . ?
C33 C35 1.399(2) . ?
C33 C32 1.514(2) . ?
C2 H2 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.420(2) . ?
C53 H53 0.9500 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C61 1.504(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 S2 1.8046(16) . ?
C59 H59 0.9500 . ?
C68 H68 0.9500 . ?
C68 C69 1.380(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.389(3) . ?
C37 C42 1.394(3) . ?
C37 C38 1.377(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.385(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.375(3) . ?
C48 C47 1.379(3) . ?
C35 H35 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.383(3) . ?
C49 H49 0.9500 . ?
C69 H69 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.508(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.390(3) . ?
C79 H79 0.9500 . ?
C79 C78 1.387(3) . ?
C19 H19 0.9500 . ?
C77 H77 0.9500 . ?
C77 C76 1.359(3) . ?
C77 C78 1.368(3) . ?
C47 H47 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 S3 1.8169(19) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 S1 1.8109(18) . ?
C76 H76 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.389(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.407(3) . ?
C78 H78 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.371(4) . ?
C40 C41 1.368(4) . ?
C39 H39 0.9500 . ?
C41 H41 0.9500 . ?
S1 H1A 1.2000 . ?
S2 H2A 1.2000 . ?
S3 H3A 1.2000 . ?

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
C26 C21 C11 105.94(11) . . ?
C22 C21 C11 135.72(13) . . ?
C22 C21 C26 118.28(13) . . ?
C12 C11 C21 108.33(11) . . ?
C10 C11 C21 130.36(12) . . ?
C10 C11 C12 121.25(13) . . ?
C21 C26 C27 111.71(12) . . ?
C25 C26 C21 123.98(13) . . ?
C25 C26 C27 124.25(12) . . ?
C11 C12 C27 108.00(12) . . ?
C7 C12 C11 120.02(12) . . ?
C7 C12 C27 131.87(12) . . ?
C16 C15 C10 118.13(13) . . ?
C16 C15 C20 118.39(13) . . ?
C20 C15 C10 123.41(13) . . ?
C11 C10 C15 119.09(13) . . ?
C11 C10 C9 118.38(12) . . ?
C9 C10 C15 122.43(12) . . ?
C26 C27 C12 106.03(11) . . ?
C28 C27 C26 118.12(13) . . ?
C28 C27 C12 135.67(13) . . ?
C5 C6 C7 120.55(13) . . ?
C5 C6 C3 118.57(13) . . ?
C3 C6 C7 120.87(13) . . ?
C12 C7 C6 121.89(12) . . ?
C12 C7 C8 117.91(12) . . ?
C8 C7 C6 120.19(13) . . ?
C26 C25 C24 116.34(13) . . ?
C26 C25 C30 116.22(13) . . ?
C24 C25 C30 127.43(14) . . ?
C10 C9 C13 120.49(13) . . ?
C8 C9 C10 119.74(13) . . ?
C8 C9 C13 119.76(13) . . ?
C27 C28 H28 120.7 . . ?
C27 C28 C29 118.67(13) . . ?
C29 C28 H28 120.7 . . ?
C82 C83 C80 105.99(13) . . ?
C84 C83 C82 118.39(14) . . ?
C84 C83 C80 135.57(14) . . ?
C83 C82 C81 111.93(13) . . ?
C87 C82 C83 123.97(15) . . ?
C87 C82 C81 124.06(14) . . ?
C80 C71 C81 108.07(12) . . ?
C64 C71 C80 120.89(13) . . ?
C64 C71 C81 130.85(13) . . ?
C66 C65 C64 121.15(14) . . ?
C70 C65 C64 120.10(14) . . ?
C70 C65 C66 118.73(14) . . ?
C21 C22 H22 120.7 . . ?
C21 C22 C23 118.57(13) . . ?
C23 C22 H22 120.7 . . ?
C71 C80 C83 108.23(12) . . ?
C73 C80 C83 130.78(13) . . ?
C73 C80 C71 120.77(13) . . ?
C55 C56 C57 124.00(14) . . ?
C55 C56 C51 124.13(14) . . ?
C51 C56 C57 111.88(14) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.08(14) . . ?
C23 C24 H24 120.0 . . ?
C75 C74 C73 121.15(16) . . ?
C79 C74 C73 120.38(15) . . ?
C79 C74 C75 118.47(16) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 C22 122.71(14) . . ?
C24 C23 H23 118.6 . . ?
C56 C57 C44 105.95(13) . . ?
C58 C57 C56 118.23(15) . . ?
C58 C57 C44 135.81(15) . . ?
C43 C44 C57 107.82(13) . . ?
C34 C44 C57 131.07(14) . . ?
C34 C44 C43 121.10(14) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.45(14) . . ?
C9 C8 H8 118.8 . . ?
C82 C81 C71 105.77(12) . . ?
C90 C81 C82 118.34(14) . . ?
C90 C81 C71 135.85(15) . . ?
C71 C64 C65 119.92(13) . . ?
C71 C64 C63 118.24(13) . . ?
C63 C64 C65 121.76(13) . . ?
C82 C87 C88 116.23(15) . . ?
C82 C87 C86 116.34(15) . . ?
C88 C87 C86 127.43(15) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.12(14) . . ?
C29 C30 H30 119.9 . . ?
C28 C29 H29 118.7 . . ?
C30 C29 C28 122.62(13) . . ?
C30 C29 H29 118.7 . . ?
C44 C43 C51 108.28(13) . . ?
C36 C43 C44 120.27(14) . . ?
C36 C43 C51 131.45(14) . . ?
C56 C55 C60 116.20(15) . . ?
C56 C55 C54 116.10(15) . . ?
C60 C55 C54 127.69(16) . . ?
C46 C45 C34 120.64(15) . . ?
C50 C45 C34 120.84(14) . . ?
C50 C45 C46 118.49(15) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 C65 120.21(15) . . ?
C67 C66 H66 119.9 . . ?
C44 C34 C45 119.79(15) . . ?
C44 C34 C33 118.25(14) . . ?
C33 C34 C45 121.96(14) . . ?
C80 C73 C74 121.63(13) . . ?
C80 C73 C72 117.66(13) . . ?
C72 C73 C74 120.64(13) . . ?
C56 C51 C43 106.08(13) . . ?
C52 C51 C56 118.26(15) . . ?
C52 C51 C43 135.66(15) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 120.97(14) . . ?
C4 C5 H5 119.5 . . ?
C64 C63 C62 120.83(14) . . ?
C72 C63 C64 119.96(14) . . ?
C72 C63 C62 119.21(14) . . ?
C5 C4 H4 120.0 . . ?
C1 C4 C5 119.93(15) . . ?
C1 C4 H4 120.0 . . ?
C81 C90 H90 120.8 . . ?
C81 C90 C89 118.43(16) . . ?
C89 C90 H90 120.8 . . ?
C83 C84 H84 120.6 . . ?
C83 C84 C85 118.84(15) . . ?
C85 C84 H84 120.6 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.99(15) . . ?
C17 C16 H16 119.5 . . ?
C9 C13 H13A 109.3 . . ?
C9 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 C9 111.82(13) . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C73 C72 H72 118.8 . . ?
C63 C72 C73 122.46(14) . . ?
C63 C72 H72 118.8 . . ?
C6 C3 H3 119.9 . . ?
C6 C3 C2 120.21(15) . . ?
C2 C3 H3 119.9 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.52(15) . . ?
C19 C20 H20 119.7 . . ?
C55 C60 H60 119.9 . . ?
C59 C60 C55 120.16(16) . . ?
C59 C60 H60 119.9 . . ?
C4 C1 H1 120.2 . . ?
C2 C1 C4 119.65(14) . . ?
C2 C1 H1 120.2 . . ?
C87 C88 H88 119.9 . . ?
C89 C88 C87 120.18(15) . . ?
C89 C88 H88 119.9 . . ?
C90 C89 H89 118.6 . . ?
C88 C89 C90 122.75(15) . . ?
C88 C89 H89 118.6 . . ?
C43 C36 C37 120.77(14) . . ?
C35 C36 C43 117.93(15) . . ?
C35 C36 C37 121.29(15) . . ?
C87 C86 H86 119.9 . . ?
C85 C86 C87 120.12(15) . . ?
C85 C86 H86 119.9 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.15(16) . . ?
C18 C17 H17 119.9 . . ?
C66 C67 H67 119.8 . . ?
C68 C67 C66 120.48(16) . . ?
C68 C67 H67 119.8 . . ?
C55 C54 H54 119.9 . . ?
C53 C54 C55 120.11(16) . . ?
C53 C54 H54 119.9 . . ?
C84 C85 H85 118.8 . . ?
C86 C85 C84 122.34(16) . . ?
C86 C85 H85 118.8 . . ?
C65 C70 H70 119.5 . . ?
C69 C70 C65 120.98(16) . . ?
C69 C70 H70 119.5 . . ?
C57 C58 H58 120.7 . . ?
C57 C58 C59 118.60(16) . . ?
C59 C58 H58 120.7 . . ?
C34 C33 C32 122.26(15) . . ?
C35 C33 C34 119.95(15) . . ?
C35 C33 C32 117.78(16) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 C3 120.66(16) . . ?
C1 C2 H2 119.7 . . ?
C51 C52 H52 120.7 . . ?
C51 C52 C53 118.53(15) . . ?
C53 C52 H52 120.7 . . ?
C54 C53 C52 122.85(16) . . ?
C54 C53 H53 118.6 . . ?
C52 C53 H53 118.6 . . ?
C63 C62 H62A 109.6 . . ?
C63 C62 H62B 109.6 . . ?
H62A C62 H62B 108.2 . . ?
C61 C62 C63 110.07(15) . . ?
C61 C62 H62A 109.6 . . ?
C61 C62 H62B 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C13 C14 S2 110.17(12) . . ?
H14A C14 H14B 108.1 . . ?
S2 C14 H14A 109.6 . . ?
S2 C14 H14B 109.6 . . ?
C60 C59 C58 122.78(15) . . ?
C60 C59 H59 118.6 . . ?
C58 C59 H59 118.6 . . ?
C67 C68 H68 120.1 . . ?
C67 C68 C69 119.77(15) . . ?
C69 C68 H68 120.1 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.48(17) . . ?
C47 C46 H46 119.8 . . ?
C42 C37 C36 120.06(18) . . ?
C38 C37 C36 120.59(18) . . ?
C38 C37 C42 119.30(18) . . ?
C45 C50 H50 119.5 . . ?
C45 C50 C49 120.97(16) . . ?
C49 C50 H50 119.5 . . ?
C49 C48 H48 120.3 . . ?
C49 C48 C47 119.40(16) . . ?
C47 C48 H48 120.3 . . ?
C36 C35 C33 122.49(16) . . ?
C36 C35 H35 118.8 . . ?
C33 C35 H35 118.8 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.40(15) . . ?
C19 C18 H18 120.3 . . ?
C50 C49 H49 119.9 . . ?
C48 C49 C50 120.27(17) . . ?
C48 C49 H49 119.9 . . ?
C70 C69 H69 120.1 . . ?
C68 C69 C70 119.83(16) . . ?
C68 C69 H69 120.1 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C31 C32 C33 111.34(16) . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C74 C75 H75 119.8 . . ?
C74 C75 C76 120.43(19) . . ?
C76 C75 H75 119.8 . . ?
C74 C79 H79 119.6 . . ?
C74 C79 C78 120.82(18) . . ?
C78 C79 H79 119.6 . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.53(16) . . ?
C18 C19 H19 119.7 . . ?
C76 C77 H77 120.2 . . ?
C76 C77 C78 119.66(17) . . ?
C78 C77 H77 120.2 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.37(17) . . ?
C48 C47 H47 119.8 . . ?
C32 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
C32 C31 S3 110.42(15) . . ?
H31A C31 H31B 108.1 . . ?
S3 C31 H31A 109.6 . . ?
S3 C31 H31B 109.6 . . ?
C62 C61 H61A 109.4 . . ?
C62 C61 H61B 109.4 . . ?
C62 C61 S1 111.12(14) . . ?
H61A C61 H61B 108.0 . . ?
S1 C61 H61A 109.4 . . ?
S1 C61 H61B 109.4 . . ?
C75 C76 H76 119.7 . . ?
C77 C76 C75 120.53(19) . . ?
C77 C76 H76 119.7 . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.1(2) . . ?
C41 C42 H42 120.0 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.9(2) . . ?
C39 C38 H38 120.1 . . ?
C79 C78 H78 120.0 . . ?
C77 C78 C79 120.1(2) . . ?
C77 C78 H78 120.0 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C41 C40 C39 120.4(2) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.9(3) . . ?
C40 C39 H39 120.1 . . ?
C42 C41 H41 119.9 . . ?
C40 C41 C42 120.2(3) . . ?
C40 C41 H41 119.9 . . ?
C61 S1 H1A 109.5 . . ?
C14 S2 H2A 109.5 . . ?
C31 S3 H3A 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
C21 C11 C12 C27 0.10(14) . . . . ?
C21 C11 C12 C7 -176.41(12) . . . . ?
C21 C11 C10 C15 -11.6(2) . . . . ?
C21 C11 C10 C9 171.94(13) . . . . ?
C21 C26 C27 C12 0.53(15) . . . . ?
C21 C26 C27 C28 176.38(12) . . . . ?
C21 C26 C25 C24 2.34(19) . . . . ?
C21 C26 C25 C30 -176.11(13) . . . . ?
C21 C22 C23 C24 1.2(2) . . . . ?
C11 C21 C26 C27 -0.47(15) . . . . ?
C11 C21 C26 C25 176.76(12) . . . . ?
C11 C21 C22 C23 -177.65(14) . . . . ?
C11 C12 C27 C26 -0.37(14) . . . . ?
C11 C12 C27 C28 -175.13(15) . . . . ?
C11 C12 C7 C6 -175.65(12) . . . . ?
C11 C12 C7 C8 3.15(19) . . . . ?
C11 C10 C9 C8 4.5(2) . . . . ?
C11 C10 C9 C13 -177.09(13) . . . . ?
C26 C21 C11 C12 0.22(14) . . . . ?
C26 C21 C11 C10 -176.88(13) . . . . ?
C26 C21 C22 C23 -0.99(19) . . . . ?
C26 C27 C28 C29 0.53(19) . . . . ?
C26 C25 C24 C23 -2.1(2) . . . . ?
C26 C25 C30 C29 -0.4(2) . . . . ?
C12 C11 C10 C15 171.58(12) . . . . ?
C12 C11 C10 C9 -4.8(2) . . . . ?
C12 C27 C28 C29 174.82(14) . . . . ?
C12 C7 C8 C9 -3.5(2) . . . . ?
C15 C10 C9 C8 -171.82(13) . . . . ?
C15 C10 C9 C13 6.6(2) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C15 C20 C19 C18 -1.2(3) . . . . ?
C10 C11 C12 C27 177.51(12) . . . . ?
C10 C11 C12 C7 1.0(2) . . . . ?
C10 C15 C16 C17 176.40(15) . . . . ?
C10 C15 C20 C19 -175.36(16) . . . . ?
C10 C9 C8 C7 -0.3(2) . . . . ?
C10 C9 C13 C14 -82.85(18) . . . . ?
C27 C26 C25 C24 179.23(13) . . . . ?
C27 C26 C25 C30 0.79(19) . . . . ?
C27 C12 C7 C6 8.8(2) . . . . ?
C27 C12 C7 C8 -172.38(14) . . . . ?
C27 C28 C29 C30 -0.2(2) . . . . ?
C6 C7 C8 C9 175.29(13) . . . . ?
C6 C5 C4 C1 -0.3(2) . . . . ?
C6 C3 C2 C1 -0.1(3) . . . . ?
C7 C12 C27 C26 175.56(14) . . . . ?
C7 C12 C27 C28 0.8(3) . . . . ?
C7 C6 C5 C4 178.74(14) . . . . ?
C7 C6 C3 C2 -178.53(15) . . . . ?
C25 C26 C27 C12 -176.69(12) . . . . ?
C25 C26 C27 C28 -0.8(2) . . . . ?
C25 C24 C23 C22 0.4(2) . . . . ?
C25 C30 C29 C28 0.2(2) . . . . ?
C9 C13 C14 S2 170.07(11) . . . . ?
C83 C82 C81 C71 -0.02(17) . . . . ?
C83 C82 C81 C90 -178.33(13) . . . . ?
C83 C82 C87 C88 178.63(14) . . . . ?
C83 C82 C87 C86 -0.6(2) . . . . ?
C83 C80 C73 C74 3.0(3) . . . . ?
C83 C80 C73 C72 -174.08(16) . . . . ?
C83 C84 C85 C86 0.5(3) . . . . ?
C82 C83 C80 C71 -0.82(16) . . . . ?
C82 C83 C80 C73 173.66(16) . . . . ?
C82 C83 C84 C85 -0.4(2) . . . . ?
C82 C81 C90 C89 -0.4(2) . . . . ?
C82 C87 C88 C89 -0.7(2) . . . . ?
C82 C87 C86 C85 0.7(2) . . . . ?
C71 C80 C73 C74 176.93(15) . . . . ?
C71 C80 C73 C72 -0.2(2) . . . . ?
C71 C81 C90 C89 -178.05(16) . . . . ?
C71 C64 C63 C72 1.1(2) . . . . ?
C71 C64 C63 C62 179.95(16) . . . . ?
C65 C64 C63 C72 177.91(16) . . . . ?
C65 C64 C63 C62 -3.3(2) . . . . ?
C65 C66 C67 C68 0.4(2) . . . . ?
C65 C70 C69 C68 -0.3(3) . . . . ?
C22 C21 C11 C12 177.16(15) . . . . ?
C22 C21 C11 C10 0.1(3) . . . . ?
C22 C21 C26 C27 -178.05(12) . . . . ?
C22 C21 C26 C25 -0.8(2) . . . . ?
C80 C83 C82 C81 0.51(17) . . . . ?
C80 C83 C82 C87 -177.40(14) . . . . ?
C80 C83 C84 C85 176.68(17) . . . . ?
C80 C71 C81 C82 -0.50(16) . . . . ?
C80 C71 C81 C90 177.36(17) . . . . ?
C80 C71 C64 C65 -178.42(14) . . . . ?
C80 C71 C64 C63 -1.6(2) . . . . ?
C80 C73 C72 C63 -0.3(3) . . . . ?
C56 C57 C44 C43 0.49(17) . . . . ?
C56 C57 C44 C34 179.33(16) . . . . ?
C56 C57 C58 C59 -0.9(2) . . . . ?
C56 C55 C60 C59 -1.7(2) . . . . ?
C56 C55 C54 C53 -1.0(2) . . . . ?
C56 C51 C52 C53 -0.3(2) . . . . ?
C24 C25 C30 C29 -178.69(14) . . . . ?
C74 C73 C72 C63 -177.42(16) . . . . ?
C74 C75 C76 C77 -0.2(3) . . . . ?
C74 C79 C78 C77 0.2(3) . . . . ?
C57 C56 C55 C60 1.6(2) . . . . ?
C57 C56 C55 C54 -178.58(15) . . . . ?
C57 C56 C51 C43 -0.53(17) . . . . ?
C57 C56 C51 C52 179.17(15) . . . . ?
C57 C44 C43 C51 -0.82(17) . . . . ?
C57 C44 C43 C36 178.27(14) . . . . ?
C57 C44 C34 C45 1.4(3) . . . . ?
C57 C44 C34 C33 -177.99(16) . . . . ?
C57 C58 C59 C60 0.8(3) . . . . ?
C44 C57 C58 C59 178.02(17) . . . . ?
C44 C43 C51 C56 0.83(17) . . . . ?
C44 C43 C51 C52 -178.79(19) . . . . ?
C44 C43 C36 C37 -178.51(16) . . . . ?
C44 C43 C36 C35 0.3(2) . . . . ?
C44 C34 C33 C35 -0.4(3) . . . . ?
C44 C34 C33 C32 -179.20(16) . . . . ?
C8 C9 C13 C14 95.59(17) . . . . ?
C81 C82 C87 C88 1.0(2) . . . . ?
C81 C82 C87 C86 -178.25(14) . . . . ?
C81 C71 C80 C83 0.81(16) . . . . ?
C81 C71 C80 C73 -174.32(14) . . . . ?
C81 C71 C64 C65 -4.1(2) . . . . ?
C81 C71 C64 C63 172.70(15) . . . . ?
C81 C90 C89 C88 0.6(2) . . . . ?
C64 C71 C80 C83 176.26(14) . . . . ?
C64 C71 C80 C73 1.1(2) . . . . ?
C64 C71 C81 C82 -175.34(16) . . . . ?
C64 C71 C81 C90 2.5(3) . . . . ?
C64 C65 C66 C67 177.51(14) . . . . ?
C64 C65 C70 C69 -177.62(16) . . . . ?
C64 C63 C72 C73 -0.2(3) . . . . ?
C64 C63 C62 C61 -90.1(2) . . . . ?
C87 C82 C81 C71 177.89(14) . . . . ?
C87 C82 C81 C90 -0.4(2) . . . . ?
C87 C88 C89 C90 -0.1(3) . . . . ?
C87 C86 C85 C84 -0.6(3) . . . . ?
C30 C25 C24 C23 176.18(14) . . . . ?
C43 C44 C34 C45 -179.88(14) . . . . ?
C43 C44 C34 C33 0.7(2) . . . . ?
C43 C51 C52 C53 179.26(18) . . . . ?
C43 C36 C37 C42 91.0(2) . . . . ?
C43 C36 C37 C38 -86.5(2) . . . . ?
C43 C36 C35 C33 0.0(3) . . . . ?
C55 C56 C57 C44 -179.53(14) . . . . ?
C55 C56 C57 C58 -0.3(2) . . . . ?
C55 C56 C51 C43 179.03(14) . . . . ?
C55 C56 C51 C52 -1.3(2) . . . . ?
C55 C60 C59 C58 0.5(3) . . . . ?
C55 C54 C53 C52 -0.5(3) . . . . ?
C45 C34 C33 C35 -179.78(16) . . . . ?
C45 C34 C33 C32 1.4(3) . . . . ?
C45 C46 C47 C48 0.8(3) . . . . ?
C45 C50 C49 C48 -0.1(3) . . . . ?
C66 C65 C64 C71 -88.31(19) . . . . ?
C66 C65 C64 C63 94.96(19) . . . . ?
C66 C65 C70 C69 0.7(3) . . . . ?
C66 C67 C68 C69 0.0(3) . . . . ?
C34 C44 C43 C51 -179.80(14) . . . . ?
C34 C44 C43 C36 -0.7(2) . . . . ?
C34 C45 C46 C47 176.41(18) . . . . ?
C34 C45 C50 C49 -176.77(18) . . . . ?
C34 C33 C35 C36 0.0(3) . . . . ?
C34 C33 C32 C31 92.5(2) . . . . ?
C73 C74 C75 C76 -179.61(17) . . . . ?
C73 C74 C79 C78 179.62(18) . . . . ?
C51 C56 C57 C44 0.04(17) . . . . ?
C51 C56 C57 C58 179.27(14) . . . . ?
C51 C56 C55 C60 -177.93(15) . . . . ?
C51 C56 C55 C54 1.9(2) . . . . ?
C51 C43 C36 C37 0.3(3) . . . . ?
C51 C43 C36 C35 179.19(17) . . . . ?
C51 C52 C53 C54 1.2(3) . . . . ?
C5 C6 C7 C12 61.98(19) . . . . ?
C5 C6 C7 C8 -116.79(16) . . . . ?
C5 C6 C3 C2 0.8(2) . . . . ?
C5 C4 C1 C2 1.0(3) . . . . ?
C63 C62 C61 S1 175.36(12) . . . . ?
C4 C1 C2 C3 -0.8(3) . . . . ?
C84 C83 C82 C81 178.39(14) . . . . ?
C84 C83 C82 C87 0.5(2) . . . . ?
C84 C83 C80 C71 -178.15(18) . . . . ?
C84 C83 C80 C73 -3.7(3) . . . . ?
C16 C15 C10 C11 -78.47(18) . . . . ?
C16 C15 C10 C9 97.80(17) . . . . ?
C16 C15 C20 C19 1.5(3) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C13 C9 C8 C7 -178.76(13) . . . . ?
C72 C63 C62 C61 88.7(2) . . . . ?
C3 C6 C7 C12 -118.71(16) . . . . ?
C3 C6 C7 C8 62.51(19) . . . . ?
C3 C6 C5 C4 -0.6(2) . . . . ?
C20 C15 C10 C11 98.40(18) . . . . ?
C20 C15 C10 C9 -85.33(19) . . . . ?
C20 C15 C16 C17 -0.6(2) . . . . ?
C60 C55 C54 C53 178.84(18) . . . . ?
C88 C87 C86 C85 -178.46(17) . . . . ?
C36 C43 C51 C56 -178.11(17) . . . . ?
C36 C43 C51 C52 2.3(3) . . . . ?
C36 C37 C42 C41 -173.05(18) . . . . ?
C36 C37 C38 C39 173.19(19) . . . . ?
C86 C87 C88 C89 178.41(16) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C67 C68 C69 C70 -0.1(3) . . . . ?
C54 C55 C60 C59 178.53(18) . . . . ?
C70 C65 C64 C71 89.9(2) . . . . ?
C70 C65 C64 C63 -86.8(2) . . . . ?
C70 C65 C66 C67 -0.8(2) . . . . ?
C58 C57 C44 C43 -178.53(18) . . . . ?
C58 C57 C44 C34 0.3(3) . . . . ?
C33 C32 C31 S3 170.02(13) . . . . ?
C62 C63 C72 C73 -179.06(17) . . . . ?
C46 C45 C34 C44 -95.2(2) . . . . ?
C46 C45 C34 C33 84.2(2) . . . . ?
C46 C45 C50 C49 1.3(3) . . . . ?
C37 C36 C35 C33 178.82(18) . . . . ?
C37 C42 C41 C40 -0.7(3) . . . . ?
C37 C38 C39 C40 0.5(4) . . . . ?
C50 C45 C34 C44 82.8(2) . . . . ?
C50 C45 C34 C33 -97.8(2) . . . . ?
C50 C45 C46 C47 -1.7(3) . . . . ?
C35 C36 C37 C42 -87.8(2) . . . . ?
C35 C36 C37 C38 94.7(2) . . . . ?
C35 C33 C32 C31 -86.3(2) . . . . ?
C49 C48 C47 C46 0.5(3) . . . . ?
C32 C33 C35 C36 178.91(18) . . . . ?
C75 C74 C73 C80 79.2(2) . . . . ?
C75 C74 C73 C72 -103.8(2) . . . . ?
C75 C74 C79 C78 0.3(3) . . . . ?
C79 C74 C73 C80 -100.2(2) . . . . ?
C79 C74 C73 C72 76.9(2) . . . . ?
C79 C74 C75 C76 -0.3(3) . . . . ?
C47 C48 C49 C50 -0.9(3) . . . . ?
C76 C77 C78 C79 -0.7(3) . . . . ?
C42 C37 C38 C39 -4.3(3) . . . . ?
C38 C37 C42 C41 4.5(3) . . . . ?
C78 C77 C76 C75 0.7(3) . . . . ?
C39 C40 C41 C42 -3.2(4) . . . . ?
C41 C40 C39 C38 3.4(4) . . . . ?


_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
;
####################################################################### 
# 
# 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_fpa_oh
_database_code_depnum_ccdc_archive 'CCDC 2179068'
loop_
_audit_author_name
_audit_author_address
'Praveen B. Managutti Sharmarke Mohamed'
;Department of chemistry,Khalifa University, Abu Dhabi, UAE
United Arab Emirates
;
_audit_update_record             
;
2022-06-14 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;
_audit_creation_date             2022-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 O'
_chemical_formula_sum            'C30 H22 O'
_chemical_formula_weight         398.47
_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'
O O 0.0492 0.0322 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.17078(8)
_cell_length_b                   20.07704(13)
_cell_length_c                   19.46098(14)
_cell_angle_alpha                90
_cell_angle_beta                 97.9360(7)
_cell_angle_gamma                90
_cell_volume                     4322.83(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19823
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.4400
_cell_measurement_theta_min      2.3110
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31863
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.910
_diffrn_reflns_theta_min         3.178
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -44.00   0.50    4.00    --  -47.42  -7.00 -80.00  142
  2  ω    -25.00   0.00   0.50    4.00    --  -47.42   7.00  94.00   50
  3  ω    -20.00   6.00   0.50    4.00    --   47.42  -7.00 -80.00   52
  4  ω      6.00 118.00   0.50    4.00    --   47.42   7.00  94.00  224
  5  ω   -168.00 -92.00   0.50    4.00    -- -106.00  -7.00 -80.00  152
  6  ω     63.00 141.00   0.50    4.00    --  106.39   7.00  94.00  156
  7  ω    -15.00  27.00   0.50    4.00    --   47.42 -19.00  90.00   84
  8  ω     13.00  95.00   0.50    4.00    --   47.42-125.00-180.00  164
  9  ω   -106.00 -68.00   0.50    4.00    -- -106.00  77.00 -60.00   76
 10  ω    -61.00 -34.00   0.50    4.00    -- -106.00  61.00  60.00   54
 11  ω     94.00 173.00   0.50    4.00    --  106.39  30.00 -30.00  158
 12  ω     36.00 110.00   0.50    4.00    --  106.39-125.00-180.00  148
 13  ω     34.00  71.00   0.50    4.00    --  106.39 -61.00-180.00   74
 14  ω     44.00 109.00   0.50    4.00    --  106.39-125.00 150.00  130
 15  ω     36.00  70.00   0.50    4.00    --  106.39 -61.00-150.00   68
 16  ω     49.00 102.00   0.50    4.00    --  106.39 -94.00-180.00  106
 17  ω     34.00  68.00   0.50    4.00    --  106.39 -61.00  60.00   68
 18  ω     37.00  69.00   0.50    4.00    --  106.39 -61.00 -60.00   64
 19  ω     63.00  96.00   0.50    4.00    --  106.39 -77.00-120.00   66
 20  ω     35.00  66.00   0.50    4.00    --  106.39 -61.00 -30.00   62
 21  ω     50.00 105.00   0.50    4.00    --  106.39 -94.00   0.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7787
_reflns_number_total             8808
_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 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       0.00028(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         8808
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0598P)²+0.7112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1178
_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 O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C60(H60A,H60B), C61(H61A,H61B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C39(H39), C44(H44), C6(H6), C52(H52), C51(H51), C35(H35), C26(H26),
 C4(H4), C9(H9), C49(H49), C53(H53), C58(H58), C28(H28), C22(H22), C27(H27),
 C24(H24), C18(H18), C33(H33), C34(H34), C20(H20), C55(H55), C37(H37), C59(H59),
  C38(H38), C21(H21), C19(H19), C10(H10), C25(H25), C56(H56), C57(H57), C8(H8),
 C50(H50), C5(H5)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2), O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O2 O 0.99636(10) 0.56400(6) 0.55480(5) 0.0769(3) Uani 1 1 d . . . . .
H2 H 0.954442 0.555719 0.517797 0.115 Uiso 1 1 calc R U . . .
C42 C 0.64475(10) 0.42318(6) 0.29965(6) 0.0444(2) Uani 1 1 d . . . . .
C29 C 1.00358(11) 0.61252(6) 0.66650(6) 0.0475(3) Uani 1 1 d . . . . .
H29A H 1.074061 0.638533 0.659475 0.057 Uiso 1 1 calc R U . . .
H29B H 1.031595 0.570057 0.686358 0.057 Uiso 1 1 calc R U . . .
C13 C 0.87583(10) 0.61218(6) 0.76277(6) 0.0444(2) Uani 1 1 d . . . . .
H13 H 0.881959 0.565997 0.761913 0.053 Uiso 1 1 calc R U . . .
C43 C 0.67560(11) 0.49027(6) 0.31295(6) 0.0469(3) Uani 1 1 d . . . . .
C46 C 0.76244(10) 0.42499(6) 0.20175(5) 0.0424(2) Uani 1 1 d . . . . .
C45 C 0.79283(10) 0.49156(6) 0.21479(6) 0.0441(2) Uani 1 1 d . . . . .
C12 C 0.93533(10) 0.64859(6) 0.71702(5) 0.0424(2) Uani 1 1 d . . . . .
C2 C 0.77429(11) 0.82250(6) 0.83322(7) 0.0525(3) Uani 1 1 d . . . . .
C15 C 0.80320(10) 0.71055(6) 0.81224(6) 0.0440(2) Uani 1 1 d . . . . .
C47 C 0.68574(10) 0.39202(5) 0.24337(6) 0.0428(2) Uani 1 1 d . . . . .
C40 C 0.79963(11) 0.37586(6) 0.15213(6) 0.0459(3) Uani 1 1 d . . . . .
C17 C 0.98209(11) 0.75974(6) 0.66554(6) 0.0459(3) Uani 1 1 d . . . . .
O1 O 0.84019(10) 0.53943(6) 0.43539(6) 0.0740(3) Uani 1 1 d . . . . .
H1 H 0.879977 0.507453 0.425284 0.111 Uiso 1 1 calc R U . . .
C3 C 0.74847(11) 0.75839(6) 0.85714(6) 0.0502(3) Uani 1 1 d . . . . .
C39 C 0.87986(14) 0.37433(7) 0.10457(7) 0.0590(3) Uani 1 1 d . . . . .
H39 H 0.921876 0.412518 0.095198 0.071 Uiso 1 1 calc R U . . .
C30 C 0.92806(12) 0.60059(7) 0.59749(6) 0.0535(3) Uani 1 1 d . . . . .
H30A H 0.855725 0.575992 0.603967 0.064 Uiso 1 1 calc R U . . .
H30B H 0.903741 0.642828 0.575705 0.064 Uiso 1 1 calc R U . . .
C16 C 0.86207(10) 0.74834(5) 0.76476(6) 0.0437(2) Uani 1 1 d . . . . .
C44 C 0.74701(11) 0.52256(6) 0.27014(6) 0.0481(3) Uani 1 1 d . . . . .
H44 H 0.765365 0.567227 0.278750 0.058 Uiso 1 1 calc R U . . .
C41 C 0.73746(11) 0.31635(6) 0.16334(6) 0.0464(3) Uani 1 1 d . . . . .
C7 C 0.73796(13) 0.88224(7) 0.86148(8) 0.0639(4) Uani 1 1 d . . . . .
C6 C 0.67164(14) 0.87569(9) 0.91805(8) 0.0745(4) Uani 1 1 d . . . . .
H6 H 0.643805 0.913510 0.938437 0.089 Uiso 1 1 calc R U . . .
C52 C 0.38266(12) 0.33946(7) 0.36779(7) 0.0603(3) Uani 1 1 d . . . . .
H52 H 0.298850 0.338020 0.357781 0.072 Uiso 1 1 calc R U . . .
C48 C 0.57250(11) 0.38368(6) 0.34438(6) 0.0468(3) Uani 1 1 d . . . . .
C51 C 0.44120(14) 0.29995(9) 0.41938(8) 0.0739(4) Uani 1 1 d . . . . .
H51 H 0.397146 0.271391 0.443967 0.089 Uiso 1 1 calc R U . . .
C35 C 0.67492(15) 0.20319(7) 0.14339(8) 0.0643(4) Uani 1 1 d . . . . .
H35 H 0.676251 0.163051 0.119664 0.077 Uiso 1 1 calc R U . . .
C54 C 0.87147(11) 0.53123(5) 0.17442(6) 0.0455(2) Uani 1 1 d . . . . .
C26 C 0.60875(15) 0.50644(8) 0.92276(8) 0.0718(4) Uani 1 1 d . . . . .
H26 H 0.565130 0.476740 0.946323 0.086 Uiso 1 1 calc R U . . .
C1 C 0.84278(11) 0.81995(6) 0.77751(6) 0.0487(3) Uani 1 1 d . . . . .
C60 C 0.63591(12) 0.52767(7) 0.37326(7) 0.0572(3) Uani 1 1 d . . . . .
H60A H 0.555501 0.512879 0.379605 0.069 Uiso 1 1 calc R U . . .
H60B H 0.631164 0.574762 0.362081 0.069 Uiso 1 1 calc R U . . .
C4 C 0.68657(13) 0.75434(8) 0.91349(7) 0.0616(3) Uani 1 1 d . . . . .
H4 H 0.670075 0.713198 0.932035 0.074 Uiso 1 1 calc R U . . .
C9 C 0.83893(16) 0.93923(7) 0.77623(9) 0.0729(4) Uani 1 1 d . . . . .
H9 H 0.860029 0.979008 0.756561 0.087 Uiso 1 1 calc R U . . .
C49 C 0.63035(13) 0.34423(9) 0.39719(8) 0.0736(4) Uani 1 1 d . . . . .
H49 H 0.714105 0.345756 0.407557 0.088 Uiso 1 1 calc R U . . .
C53 C 0.44805(11) 0.38135(6) 0.33074(6) 0.0506(3) Uani 1 1 d . . . . .
H53 H 0.407724 0.408324 0.296179 0.061 Uiso 1 1 calc R U . . .
C58 C 0.91557(16) 0.58005(8) 0.06772(8) 0.0711(4) Uani 1 1 d . . . . .
H58 H 0.896930 0.585173 0.019947 0.085 Uiso 1 1 calc R U . . .
C28 C 0.61834(12) 0.60664(7) 0.85713(7) 0.0563(3) Uani 1 1 d . . . . .
H28 H 0.579954 0.644161 0.836500 0.068 Uiso 1 1 calc R U . . .
C32 C 0.66601(10) 0.32316(6) 0.21729(6) 0.0447(2) Uani 1 1 d . . . . .
C23 C 0.74013(11) 0.59597(6) 0.85230(6) 0.0465(3) Uani 1 1 d . . . . .
C22 C 0.91514(14) 0.78022(7) 0.60382(7) 0.0616(3) Uani 1 1 d . . . . .
H22 H 0.834342 0.767919 0.593839 0.074 Uiso 1 1 calc R U . . .
C27 C 0.55363(13) 0.56240(8) 0.89207(8) 0.0679(4) Uani 1 1 d . . . . .
H27 H 0.472464 0.570453 0.894868 0.081 Uiso 1 1 calc R U . . .
C24 C 0.79398(12) 0.53893(6) 0.88336(7) 0.0547(3) Uani 1 1 d . . . . .
H24 H 0.874981 0.530366 0.880555 0.066 Uiso 1 1 calc R U . . .
C18 C 1.10181(12) 0.77933(7) 0.67891(8) 0.0630(3) Uani 1 1 d . . . . .
H18 H 1.148265 0.766330 0.720098 0.076 Uiso 1 1 calc R U . . .
C33 C 0.59777(12) 0.26929(6) 0.23277(7) 0.0535(3) Uani 1 1 d . . . . .
H33 H 0.549744 0.271835 0.268098 0.064 Uiso 1 1 calc R U . . .
C34 C 0.60242(13) 0.21028(6) 0.19388(8) 0.0615(3) Uani 1 1 d . . . . .
H34 H 0.553894 0.174630 0.203058 0.074 Uiso 1 1 calc R U . . .
C20 C 1.08564(17) 0.83746(8) 0.57112(9) 0.0765(4) Uani 1 1 d . . . . .
H20 H 1.120298 0.863430 0.539546 0.092 Uiso 1 1 calc R U . . .
C55 C 0.97119(11) 0.56447(6) 0.20878(7) 0.0503(3) Uani 1 1 d . . . . .
H55 H 0.991180 0.559150 0.256458 0.060 Uiso 1 1 calc R U . . .
C37 C 0.83377(17) 0.25714(8) 0.07985(8) 0.0743(4) Uani 1 1 d . . . . .
H37 H 0.846756 0.218649 0.055343 0.089 Uiso 1 1 calc R U . . .
C59 C 0.84493(14) 0.53935(7) 0.10305(7) 0.0596(3) Uani 1 1 d . . . . .
H59 H 0.779088 0.517233 0.078813 0.072 Uiso 1 1 calc R U . . .
C36 C 0.74827(13) 0.25703(6) 0.12709(7) 0.0568(3) Uani 1 1 d . . . . .
C38 C 0.89756(17) 0.31392(8) 0.07013(8) 0.0742(4) Uani 1 1 d . . . . .
H38 H 0.954738 0.312609 0.039662 0.089 Uiso 1 1 calc R U . . .
C21 C 0.96713(18) 0.81874(8) 0.55688(8) 0.0763(4) Uani 1 1 d . . . . .
H21 H 0.921327 0.831920 0.515552 0.092 Uiso 1 1 calc R U . . .
C19 C 1.15348(15) 0.81792(9) 0.63202(10) 0.0773(4) Uani 1 1 d . . . . .
H19 H 1.234098 0.830633 0.641720 0.093 Uiso 1 1 calc R U . . .
C10 C 0.87594(13) 0.87855(6) 0.74891(8) 0.0595(3) Uani 1 1 d . . . . .
H10 H 0.921662 0.878301 0.712435 0.071 Uiso 1 1 calc R U . . .
C61 C 0.71959(15) 0.51835(9) 0.44079(7) 0.0716(4) Uani 1 1 d . . . . .
H61A H 0.688950 0.543672 0.477073 0.086 Uiso 1 1 calc R U . . .
H61B H 0.720493 0.471703 0.453839 0.086 Uiso 1 1 calc R U . . .
C25 C 0.72889(15) 0.49480(7) 0.91832(8) 0.0678(4) Uani 1 1 d . . . . .
H25 H 0.766486 0.457056 0.938931 0.081 Uiso 1 1 calc R U . . .
C56 C 1.04126(13) 0.60532(7) 0.17335(8) 0.0639(4) Uani 1 1 d . . . . .
H56 H 1.107296 0.627595 0.197187 0.077 Uiso 1 1 calc R U . . .
C57 C 1.01311(16) 0.61293(7) 0.10289(9) 0.0716(4) Uani 1 1 d . . . . .
H57 H 1.060151 0.640385 0.078936 0.086 Uiso 1 1 calc R U . . .
C8 C 0.77347(16) 0.94160(7) 0.83033(9) 0.0754(4) Uani 1 1 d . . . . .
H8 H 0.751826 0.982648 0.847025 0.090 Uiso 1 1 calc R U . . .
C50 C 0.56491(16) 0.30259(10) 0.43467(9) 0.0893(6) Uani 1 1 d . . . . .
H50 H 0.604577 0.276433 0.470171 0.107 Uiso 1 1 calc R U . . .
C11 C 0.92616(10) 0.71862(5) 0.71660(6) 0.0422(2) Uani 1 1 d . . . . .
C5 C 0.64841(14) 0.81422(9) 0.94277(8) 0.0734(4) Uani 1 1 d . . . . .
H5 H 0.605710 0.811336 0.980439 0.088 Uiso 1 1 calc R U . . .
C14 C 0.80715(10) 0.64089(6) 0.81010(5) 0.0432(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
O2 H2 0.8200 . ?
O2 C30 1.4095(14) . ?
C42 C43 1.4055(17) . ?
C42 C47 1.3925(16) . ?
C42 C48 1.4941(15) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C12 1.5098(15) . ?
C29 C30 1.5033(17) . ?
C13 H13 0.9300 . ?
C13 C12 1.3900(16) . ?
C13 C14 1.4017(15) . ?
C43 C44 1.3906(16) . ?
C43 C60 1.5105(17) . ?
C46 C45 1.3935(16) . ?
C46 C47 1.4212(15) . ?
C46 C40 1.4795(16) . ?
C45 C44 1.4008(16) . ?
C45 C54 1.4880(15) . ?
C12 C11 1.4095(16) . ?
C2 C3 1.4119(19) . ?
C2 C7 1.4028(17) . ?
C2 C1 1.4115(18) . ?
C15 C3 1.4857(15) . ?
C15 C16 1.4247(16) . ?
C15 C14 1.4001(16) . ?
C47 C32 1.4787(15) . ?
C40 C39 1.3747(17) . ?
C40 C41 1.4140(16) . ?
C17 C22 1.3868(18) . ?
C17 C18 1.3839(18) . ?
C17 C11 1.4936(15) . ?
O1 H1 0.8200 . ?
O1 C61 1.4298(19) . ?
C3 C4 1.3773(18) . ?
C39 H39 0.9300 . ?
C39 C38 1.4128(19) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C16 C1 1.4798(15) . ?
C16 C11 1.3900(15) . ?
C44 H44 0.9300 . ?
C41 C32 1.4104(17) . ?
C41 C36 1.3981(17) . ?
C7 C6 1.415(2) . ?
C7 C8 1.418(2) . ?
C6 H6 0.9300 . ?
C6 C5 1.362(2) . ?
C52 H52 0.9300 . ?
C52 C51 1.372(2) . ?
C52 C53 1.3807(17) . ?
C48 C49 1.3848(18) . ?
C48 C53 1.3796(17) . ?
C51 H51 0.9300 . ?
C51 C50 1.374(2) . ?
C35 H35 0.9300 . ?
C35 C34 1.364(2) . ?
C35 C36 1.4185(19) . ?
C54 C55 1.3885(17) . ?
C54 C59 1.3892(17) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(2) . ?
C26 C25 1.377(2) . ?
C1 C10 1.3741(18) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.515(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.421(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.4136(19) . ?
C9 C8 1.363(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.383(2) . ?
C53 H53 0.9300 . ?
C58 H58 0.9300 . ?
C58 C59 1.3830(19) . ?
C58 C57 1.373(2) . ?
C28 H28 0.9300 . ?
C28 C23 1.3932(18) . ?
C28 C27 1.3819(19) . ?
C32 C33 1.3802(16) . ?
C23 C24 1.3923(17) . ?
C23 C14 1.4892(16) . ?
C22 H22 0.9300 . ?
C22 C21 1.384(2) . ?
C27 H27 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.3832(19) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.4106(19) . ?
C34 H34 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.367(2) . ?
C20 C19 1.373(2) . ?
C55 H55 0.9300 . ?
C55 C56 1.3819(18) . ?
C37 H37 0.9300 . ?
C37 C36 1.414(2) . ?
C37 C38 1.371(2) . ?
C59 H59 0.9300 . ?
C38 H38 0.9300 . ?
C21 H21 0.9300 . ?
C19 H19 0.9300 . ?
C10 H10 0.9300 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C25 H25 0.9300 . ?
C56 H56 0.9300 . ?
C56 C57 1.372(2) . ?
C57 H57 0.9300 . ?
C8 H8 0.9300 . ?
C50 H50 0.9300 . ?
C5 H5 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C30 O2 H2 109.5 . . ?
C43 C42 C48 122.67(10) . . ?
C47 C42 C43 118.46(10) . . ?
C47 C42 C48 118.85(10) . . ?
H29A C29 H29B 107.8 . . ?
C12 C29 H29A 109.0 . . ?
C12 C29 H29B 109.0 . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C30 C29 C12 112.75(9) . . ?
C12 C13 H13 118.0 . . ?
C12 C13 C14 123.92(10) . . ?
C14 C13 H13 118.0 . . ?
C42 C43 C60 121.92(11) . . ?
C44 C43 C42 118.86(10) . . ?
C44 C43 C60 119.21(11) . . ?
C45 C46 C47 119.59(10) . . ?
C45 C46 C40 132.45(10) . . ?
C47 C46 C40 107.89(9) . . ?
C46 C45 C44 117.42(10) . . ?
C46 C45 C54 124.33(10) . . ?
C44 C45 C54 118.25(10) . . ?
C13 C12 C29 119.60(10) . . ?
C13 C12 C11 119.18(10) . . ?
C11 C12 C29 121.16(10) . . ?
C7 C2 C3 124.54(13) . . ?
C7 C2 C1 123.29(13) . . ?
C1 C2 C3 112.17(10) . . ?
C16 C15 C3 107.55(10) . . ?
C14 C15 C3 132.88(11) . . ?
C14 C15 C16 119.57(10) . . ?
C42 C47 C46 121.90(10) . . ?
C42 C47 C32 129.82(10) . . ?
C46 C47 C32 108.23(10) . . ?
C39 C40 C46 136.25(11) . . ?
C39 C40 C41 117.70(11) . . ?
C41 C40 C46 105.92(10) . . ?
C22 C17 C11 121.00(11) . . ?
C18 C17 C22 118.05(12) . . ?
C18 C17 C11 120.94(11) . . ?
C61 O1 H1 109.5 . . ?
C2 C3 C15 106.02(10) . . ?
C4 C3 C2 117.66(12) . . ?
C4 C3 C15 136.28(13) . . ?
C40 C39 H39 120.5 . . ?
C40 C39 C38 119.04(12) . . ?
C38 C39 H39 120.5 . . ?
O2 C30 C29 109.08(10) . . ?
O2 C30 H30A 109.9 . . ?
O2 C30 H30B 109.9 . . ?
C29 C30 H30A 109.9 . . ?
C29 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C15 C16 C1 108.52(10) . . ?
C11 C16 C15 122.38(10) . . ?
C11 C16 C1 129.10(11) . . ?
C43 C44 C45 123.66(11) . . ?
C43 C44 H44 118.2 . . ?
C45 C44 H44 118.2 . . ?
C32 C41 C40 111.94(10) . . ?
C36 C41 C40 124.29(12) . . ?
C36 C41 C32 123.74(11) . . ?
C2 C7 C6 115.86(14) . . ?
C2 C7 C8 115.97(14) . . ?
C6 C7 C8 128.16(13) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.31(13) . . ?
C5 C6 H6 119.8 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.07(13) . . ?
C53 C52 H52 120.0 . . ?
C49 C48 C42 120.11(11) . . ?
C53 C48 C42 121.13(10) . . ?
C53 C48 C49 118.56(11) . . ?
C52 C51 H51 120.0 . . ?
C52 C51 C50 119.97(13) . . ?
C50 C51 H51 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.02(12) . . ?
C36 C35 H35 120.0 . . ?
C55 C54 C45 119.73(10) . . ?
C55 C54 C59 118.12(11) . . ?
C59 C54 C45 122.05(11) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.51(13) . . ?
C2 C1 C16 105.72(10) . . ?
C10 C1 C2 119.02(11) . . ?
C10 C1 C16 135.26(12) . . ?
C43 C60 H60A 108.8 . . ?
C43 C60 H60B 108.8 . . ?
C43 C60 C61 113.60(11) . . ?
H60A C60 H60B 107.7 . . ?
C61 C60 H60A 108.8 . . ?
C61 C60 H60B 108.8 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.74(15) . . ?
C5 C4 H4 120.6 . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C8 C9 C10 122.45(15) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.71(13) . . ?
C50 C49 H49 119.6 . . ?
C52 C53 H53 119.6 . . ?
C48 C53 C52 120.79(12) . . ?
C48 C53 H53 119.6 . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C57 C58 C59 120.28(14) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C23 121.09(13) . . ?
C41 C32 C47 105.85(10) . . ?
C33 C32 C47 135.92(11) . . ?
C33 C32 C41 118.23(11) . . ?
C28 C23 C14 120.93(11) . . ?
C24 C23 C28 117.68(11) . . ?
C24 C23 C14 121.17(11) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.80(14) . . ?
C21 C22 H22 119.6 . . ?
C26 C27 C28 120.33(14) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.03(13) . . ?
C25 C24 H24 119.5 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.05(14) . . ?
C19 C18 H18 119.5 . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.59(12) . . ?
C34 C33 H33 120.7 . . ?
C35 C34 C33 122.93(12) . . ?
C35 C34 H34 118.5 . . ?
C33 C34 H34 118.5 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.00(14) . . ?
C19 C20 H20 120.0 . . ?
C54 C55 H55 119.4 . . ?
C56 C55 C54 121.13(12) . . ?
C56 C55 H55 119.4 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C38 C37 C36 120.10(13) . . ?
C54 C59 H59 119.7 . . ?
C58 C59 C54 120.58(13) . . ?
C58 C59 H59 119.7 . . ?
C41 C36 C35 116.32(12) . . ?
C41 C36 C37 116.10(12) . . ?
C37 C36 C35 127.56(13) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 C39 122.61(14) . . ?
C37 C38 H38 118.7 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 C22 120.16(15) . . ?
C20 C21 H21 119.9 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.93(15) . . ?
C20 C19 H19 120.0 . . ?
C1 C10 C9 118.45(14) . . ?
C1 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
O1 C61 C60 111.98(12) . . ?
O1 C61 H61A 109.2 . . ?
O1 C61 H61B 109.2 . . ?
C60 C61 H61A 109.2 . . ?
C60 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C26 C25 C24 120.35(14) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C55 C56 H56 120.1 . . ?
C57 C56 C55 119.82(14) . . ?
C57 C56 H56 120.1 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 C58 120.07(13) . . ?
C56 C57 H57 120.0 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.82(13) . . ?
C9 C8 H8 119.6 . . ?
C51 C50 C49 119.88(14) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C12 C11 C17 121.23(10) . . ?
C16 C11 C12 117.91(10) . . ?
C16 C11 C17 120.85(10) . . ?
C6 C5 C4 122.85(14) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C13 C14 C23 118.41(10) . . ?
C15 C14 C13 116.92(10) . . ?
C15 C14 C23 124.63(10) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 O1 0.82 1.93 2.7509(15) 173.6 . yes
O1 H1 O2 0.82 1.99 2.7542(15) 154.3 3_766 yes

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
C42 C43 C44 C45 -1.44(18) . . . . ?
C42 C43 C60 C61 85.27(15) . . . . ?
C42 C47 C32 C41 -174.42(11) . . . . ?
C42 C47 C32 C33 6.3(2) . . . . ?
C42 C48 C49 C50 -173.80(16) . . . . ?
C42 C48 C53 C52 173.29(12) . . . . ?
C29 C12 C11 C17 0.88(16) . . . . ?
C29 C12 C11 C16 -179.87(10) . . . . ?
C13 C12 C11 C17 -176.23(10) . . . . ?
C13 C12 C11 C16 3.02(16) . . . . ?
C43 C42 C47 C46 3.37(17) . . . . ?
C43 C42 C47 C32 -179.24(11) . . . . ?
C43 C42 C48 C49 -94.98(16) . . . . ?
C43 C42 C48 C53 90.30(15) . . . . ?
C43 C60 C61 O1 58.77(16) . . . . ?
C46 C45 C44 C43 1.26(18) . . . . ?
C46 C45 C54 C55 -126.65(13) . . . . ?
C46 C45 C54 C59 56.95(17) . . . . ?
C46 C47 C32 C41 3.25(12) . . . . ?
C46 C47 C32 C33 -176.05(13) . . . . ?
C46 C40 C39 C38 174.30(14) . . . . ?
C46 C40 C41 C32 -1.47(13) . . . . ?
C46 C40 C41 C36 -179.44(11) . . . . ?
C45 C46 C47 C42 -3.56(17) . . . . ?
C45 C46 C47 C32 178.55(10) . . . . ?
C45 C46 C40 C39 4.8(2) . . . . ?
C45 C46 C40 C41 -179.71(12) . . . . ?
C45 C54 C55 C56 -175.59(12) . . . . ?
C45 C54 C59 C58 175.79(13) . . . . ?
C12 C29 C30 O2 -177.15(11) . . . . ?
C12 C13 C14 C15 -2.41(17) . . . . ?
C12 C13 C14 C23 175.25(10) . . . . ?
C2 C3 C4 C5 2.26(19) . . . . ?
C2 C7 C6 C5 1.2(2) . . . . ?
C2 C7 C8 C9 0.0(2) . . . . ?
C2 C1 C10 C9 -0.56(19) . . . . ?
C15 C3 C4 C5 179.77(14) . . . . ?
C15 C16 C1 C2 0.91(13) . . . . ?
C15 C16 C1 C10 -179.62(14) . . . . ?
C15 C16 C11 C12 -2.00(16) . . . . ?
C15 C16 C11 C17 177.26(10) . . . . ?
C47 C42 C43 C44 -0.89(17) . . . . ?
C47 C42 C43 C60 -179.43(11) . . . . ?
C47 C42 C48 C49 83.50(16) . . . . ?
C47 C42 C48 C53 -91.22(14) . . . . ?
C47 C46 C45 C44 1.19(16) . . . . ?
C47 C46 C45 C54 -179.55(10) . . . . ?
C47 C46 C40 C39 -172.00(14) . . . . ?
C47 C46 C40 C41 3.50(12) . . . . ?
C47 C32 C33 C34 179.02(13) . . . . ?
C40 C46 C45 C44 -175.30(12) . . . . ?
C40 C46 C45 C54 4.0(2) . . . . ?
C40 C46 C47 C42 173.72(10) . . . . ?
C40 C46 C47 C32 -4.17(12) . . . . ?
C40 C39 C38 C37 3.0(3) . . . . ?
C40 C41 C32 C47 -1.03(13) . . . . ?
C40 C41 C32 C33 178.41(11) . . . . ?
C40 C41 C36 C35 -177.42(12) . . . . ?
C40 C41 C36 C37 4.4(2) . . . . ?
C17 C22 C21 C20 -0.4(2) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C3 C2 C7 C6 0.4(2) . . . . ?
C3 C2 C7 C8 179.67(13) . . . . ?
C3 C2 C1 C16 0.10(14) . . . . ?
C3 C2 C1 C10 -179.47(11) . . . . ?
C3 C15 C16 C1 -1.53(12) . . . . ?
C3 C15 C16 C11 177.87(10) . . . . ?
C3 C15 C14 C13 -175.51(11) . . . . ?
C3 C15 C14 C23 7.0(2) . . . . ?
C3 C4 C5 C6 -0.8(2) . . . . ?
C39 C40 C41 C32 175.01(11) . . . . ?
C39 C40 C41 C36 -2.96(19) . . . . ?
C30 C29 C12 C13 92.74(13) . . . . ?
C30 C29 C12 C11 -84.36(14) . . . . ?
C16 C15 C3 C2 1.56(13) . . . . ?
C16 C15 C3 C4 -176.15(14) . . . . ?
C16 C15 C14 C13 3.40(16) . . . . ?
C16 C15 C14 C23 -174.10(10) . . . . ?
C16 C1 C10 C9 -179.98(14) . . . . ?
C44 C43 C60 C61 -93.26(15) . . . . ?
C44 C45 C54 C55 52.60(16) . . . . ?
C44 C45 C54 C59 -123.80(13) . . . . ?
C41 C40 C39 C38 -0.8(2) . . . . ?
C41 C32 C33 C34 -0.21(18) . . . . ?
C7 C2 C3 C15 179.67(12) . . . . ?
C7 C2 C3 C4 -2.12(19) . . . . ?
C7 C2 C1 C16 179.42(12) . . . . ?
C7 C2 C1 C10 -0.15(19) . . . . ?
C7 C6 C5 C4 -1.0(2) . . . . ?
C6 C7 C8 C9 179.20(16) . . . . ?
C52 C51 C50 C49 -1.2(3) . . . . ?
C48 C42 C43 C44 177.60(11) . . . . ?
C48 C42 C43 C60 -0.94(18) . . . . ?
C48 C42 C47 C46 -175.18(10) . . . . ?
C48 C42 C47 C32 2.21(18) . . . . ?
C48 C49 C50 C51 0.3(3) . . . . ?
C51 C52 C53 C48 0.7(2) . . . . ?
C54 C45 C44 C43 -178.04(11) . . . . ?
C54 C55 C56 C57 -0.6(2) . . . . ?
C1 C2 C3 C15 -1.02(14) . . . . ?
C1 C2 C3 C4 177.19(11) . . . . ?
C1 C2 C7 C6 -178.85(12) . . . . ?
C1 C2 C7 C8 0.4(2) . . . . ?
C1 C16 C11 C12 177.26(11) . . . . ?
C1 C16 C11 C17 -3.49(18) . . . . ?
C60 C43 C44 C45 177.14(11) . . . . ?
C49 C48 C53 C52 -1.5(2) . . . . ?
C53 C52 C51 C50 0.7(3) . . . . ?
C53 C48 C49 C50 1.0(2) . . . . ?
C28 C23 C24 C25 -0.59(19) . . . . ?
C28 C23 C14 C13 -130.63(12) . . . . ?
C28 C23 C14 C15 46.84(17) . . . . ?
C32 C41 C36 C35 4.84(19) . . . . ?
C32 C41 C36 C37 -173.37(13) . . . . ?
C32 C33 C34 C35 2.6(2) . . . . ?
C23 C28 C27 C26 -0.2(2) . . . . ?
C23 C24 C25 C26 0.3(2) . . . . ?
C22 C17 C18 C19 -0.3(2) . . . . ?
C22 C17 C11 C12 94.98(14) . . . . ?
C22 C17 C11 C16 -84.24(15) . . . . ?
C27 C26 C25 C24 0.1(2) . . . . ?
C27 C28 C23 C24 0.55(19) . . . . ?
C27 C28 C23 C14 175.28(12) . . . . ?
C24 C23 C14 C13 43.92(16) . . . . ?
C24 C23 C14 C15 -138.61(12) . . . . ?
C18 C17 C22 C21 0.4(2) . . . . ?
C18 C17 C11 C12 -85.95(15) . . . . ?
C18 C17 C11 C16 94.82(15) . . . . ?
C34 C35 C36 C41 -2.3(2) . . . . ?
C34 C35 C36 C37 175.64(15) . . . . ?
C55 C54 C59 C58 -0.7(2) . . . . ?
C55 C56 C57 C58 0.0(2) . . . . ?
C59 C54 C55 C56 0.96(18) . . . . ?
C59 C58 C57 C56 0.3(2) . . . . ?
C36 C41 C32 C47 176.95(11) . . . . ?
C36 C41 C32 C33 -3.60(18) . . . . ?
C36 C35 C34 C33 -1.3(2) . . . . ?
C36 C37 C38 C39 -1.5(3) . . . . ?
C38 C37 C36 C41 -2.0(2) . . . . ?
C38 C37 C36 C35 179.98(17) . . . . ?
C21 C20 C19 C18 0.0(3) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
C10 C9 C8 C7 -0.7(3) . . . . ?
C25 C26 C27 C28 -0.1(2) . . . . ?
C57 C58 C59 C54 0.1(2) . . . . ?
C8 C7 C6 C5 -178.03(16) . . . . ?
C8 C9 C10 C1 1.0(2) . . . . ?
C11 C17 C22 C21 179.52(13) . . . . ?
C11 C17 C18 C19 -179.39(13) . . . . ?
C11 C16 C1 C2 -178.43(11) . . . . ?
C11 C16 C1 C10 1.0(2) . . . . ?
C14 C13 C12 C29 -178.00(10) . . . . ?
C14 C13 C12 C11 -0.85(17) . . . . ?
C14 C15 C3 C2 -179.44(12) . . . . ?
C14 C15 C3 C4 2.9(2) . . . . ?
C14 C15 C16 C1 179.31(10) . . . . ?
C14 C15 C16 C11 -1.29(17) . . . . ?
C14 C23 C24 C25 -175.31(12) . . . . ?


_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
;
####################################################################### 
# 
# 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_fpa-dn-red2
_database_code_depnum_ccdc_archive 'CCDC 2231960'
loop_
_audit_author_name
_audit_author_address
'PRAVEEN MANAGUTTI'
;Chemical crystallography lab, Department of chemistry,Khalifa University, Abu Dhabi,UAE
United Arab Emirates
;
_audit_update_record             
;
2022-12-21 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;
_audit_creation_date             2022-12-21
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 S, C6 H4 N2 O4'
_chemical_formula_sum            'C36 H26 N2 O4 S'
_chemical_formula_weight         582.65
_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'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.7392(3)
_cell_length_b                   16.2759(5)
_cell_length_c                   25.2215(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.282(3)
_cell_angle_gamma                90
_cell_volume                     2764.27(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6663
_cell_measurement_temperature    100.02(11)
_cell_measurement_theta_max      27.0380
_cell_measurement_theta_min      3.5940
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.014
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            37382
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.233
_diffrn_ambient_temperature      100.02(11)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 8.0419
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  -5.00   1.00   10.00    --  -17.09 129.00  78.00   69
  2  ω     -7.00  91.00   1.00   10.00    --   21.46  77.00   0.00   98
  3  ω      3.00  90.00   1.00   10.00    --   21.46  57.00 120.00   87
  4  ω    -47.00  40.00   1.00   10.00    --   21.46 -57.00 150.00   87
  5  ω    -50.00  93.00   1.00   10.00    --   21.46   0.00-180.00  143
  6  ω    -20.00  62.00   1.00   10.00    --   21.46 -99.00 -90.00   82
  7  ω      3.00  74.00   1.00   10.00    --   21.46  57.00-120.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4732
_reflns_number_total             6297
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0738
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0473P)²+3.4910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1599
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All S(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C11(H11), C13(H13), C12(H12), C7(H7), C9(H9), C25(H25), C34(H34),
 C8(H8), C21(H21), C3(H3), C30(H30), C32(H32), C33(H33), C2(H2), C24(H24),
 C31(H31), C5(H5), C23(H23), C6(H6), C22(H22)
2.c Idealised tetrahedral OH refined as rotating group:
 S1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.43075(11) 0.65503(4) 0.64220(3) 0.03055(19) Uani 1 1 d . . . . .
H1 H 0.294986 0.689295 0.662228 0.037 Uiso 1 1 calc R U . . .
O4 O 0.6905(3) 0.37417(13) 0.65296(9) 0.0365(5) Uani 1 1 d . . . . .
O3 O 0.6855(3) 0.32501(15) 0.73299(9) 0.0419(6) Uani 1 1 d . . . . .
N1 N 0.6825(3) 0.31675(15) 0.68476(10) 0.0285(5) Uani 1 1 d . . . . .
C17 C 0.1702(3) 0.28205(16) 0.64530(10) 0.0187(5) Uani 1 1 d . . . . .
O1 O 0.6626(4) 0.1939(2) 0.50371(10) 0.0632(8) Uani 1 1 d . . . . .
C18 C 0.1762(4) 0.26453(15) 0.70073(10) 0.0184(5) Uani 1 1 d . . . . .
C29 C 0.1765(4) 0.37961(16) 0.56835(10) 0.0217(5) Uani 1 1 d . . . . .
C26 C 0.1993(4) 0.40777(16) 0.71815(10) 0.0231(6) Uani 1 1 d . . . . .
H26 H 0.210295 0.451787 0.742825 0.028 Uiso 1 1 calc R U . . .
C19 C 0.1907(4) 0.32818(16) 0.73788(10) 0.0207(5) Uani 1 1 d . . . . .
C15 C 0.1613(4) 0.14103(15) 0.65505(10) 0.0185(5) Uani 1 1 d . . . . .
C16 C 0.1611(4) 0.20308(16) 0.61597(10) 0.0192(5) Uani 1 1 d . . . . .
C28 C 0.1799(4) 0.36280(16) 0.62676(10) 0.0208(5) Uani 1 1 d . . . . .
C14 C 0.1718(4) 0.17432(15) 0.70727(10) 0.0187(5) Uani 1 1 d . . . . .
O2 O 0.6597(4) 0.06240(19) 0.51451(12) 0.0703(9) Uani 1 1 d . . . . .
C10 C 0.1583(4) 0.05677(16) 0.64395(11) 0.0230(6) Uani 1 1 d . . . . .
C11 C 0.1661(4) 0.00298(16) 0.68798(11) 0.0255(6) Uani 1 1 d . . . . .
H11 H 0.161806 -0.054799 0.682704 0.031 Uiso 1 1 calc R U . . .
C20 C 0.1996(4) 0.31760(16) 0.79676(10) 0.0237(6) Uani 1 1 d . . . . .
N2 N 0.6603(4) 0.1326(2) 0.53159(13) 0.0465(8) Uani 1 1 d . . . . .
C1 C 0.6701(4) 0.23305(17) 0.66278(11) 0.0253(6) Uani 1 1 d . . . . .
C13 C 0.1829(4) 0.12009(16) 0.74938(11) 0.0235(6) Uani 1 1 d . . . . .
H13 H 0.192204 0.139691 0.784869 0.028 Uiso 1 1 calc R U . . .
C27 C 0.1929(4) 0.42658(16) 0.66447(11) 0.0235(6) Uani 1 1 d . . . . .
C12 C 0.1800(4) 0.03488(17) 0.73866(11) 0.0268(6) Uani 1 1 d . . . . .
H12 H 0.187986 -0.002215 0.767750 0.032 Uiso 1 1 calc R U . . .
C7 C 0.1574(4) 0.18003(17) 0.56363(10) 0.0234(6) Uani 1 1 d . . . . .
H7 H 0.157902 0.220217 0.536317 0.028 Uiso 1 1 calc R U . . .
C9 C 0.1517(4) 0.03509(17) 0.58917(11) 0.0261(6) Uani 1 1 d . . . . .
H9 H 0.146483 -0.021115 0.579059 0.031 Uiso 1 1 calc R U . . .
C35 C 0.2034(4) 0.51597(16) 0.64874(11) 0.0254(6) Uani 1 1 d . . . . .
H35A H 0.153310 0.522579 0.611553 0.030 Uiso 1 1 calc R U . . .
H35B H 0.118240 0.549020 0.671694 0.030 Uiso 1 1 calc R U . . .
C25 C 0.3615(5) 0.34964(17) 0.82636(11) 0.0298(6) Uani 1 1 d . . . . .
H25 H 0.466921 0.375133 0.808631 0.036 Uiso 1 1 calc R U . . .
C34 C 0.3526(4) 0.39203(17) 0.54211(11) 0.0270(6) Uani 1 1 d . . . . .
H34 H 0.475329 0.393504 0.561963 0.032 Uiso 1 1 calc R U . . .
C8 C 0.1530(4) 0.09503(18) 0.55103(11) 0.0279(6) Uani 1 1 d . . . . .
H8 H 0.150763 0.079087 0.514773 0.033 Uiso 1 1 calc R U . . .
C21 C 0.0454(5) 0.28157(18) 0.82343(12) 0.0326(7) Uani 1 1 d . . . . .
H21 H -0.065803 0.259691 0.803847 0.039 Uiso 1 1 calc R U . . .
C3 C 0.6688(4) 0.22322(17) 0.60888(11) 0.0260(6) Uani 1 1 d . . . . .
H3 H 0.673324 0.269040 0.585632 0.031 Uiso 1 1 calc R U . . .
C30 C -0.0011(4) 0.38047(19) 0.53860(11) 0.0314(7) Uani 1 1 d . . . . .
H30 H -0.123040 0.374524 0.555828 0.038 Uiso 1 1 calc R U . . .
C32 C 0.1744(5) 0.40048(19) 0.45838(12) 0.0338(7) Uani 1 1 d . . . . .
H32 H 0.172903 0.406459 0.420893 0.041 Uiso 1 1 calc R U . . .
C36 C 0.4143(4) 0.54627(17) 0.65419(12) 0.0317(7) Uani 1 1 d . . . . .
H36A H 0.496203 0.516656 0.628649 0.038 Uiso 1 1 calc R U . . .
H36B H 0.468414 0.534033 0.690398 0.038 Uiso 1 1 calc R U . . .
C4 C 0.6606(4) 0.14363(19) 0.58979(12) 0.0319(7) Uani 1 1 d . . . . .
C33 C 0.3511(4) 0.40228(19) 0.48738(12) 0.0330(7) Uani 1 1 d . . . . .
H33 H 0.472128 0.410510 0.470066 0.040 Uiso 1 1 calc R U . . .
C2 C 0.6618(4) 0.16723(19) 0.69777(12) 0.0319(7) Uani 1 1 d . . . . .
H2 H 0.662062 0.175797 0.735034 0.038 Uiso 1 1 calc R U . . .
C24 C 0.3698(5) 0.34469(19) 0.88110(12) 0.0387(8) Uani 1 1 d . . . . .
H24 H 0.481478 0.366008 0.900756 0.046 Uiso 1 1 calc R U . . .
C31 C -0.0023(5) 0.3899(2) 0.48410(12) 0.0361(7) Uani 1 1 d . . . . .
H31 H -0.124762 0.389110 0.464112 0.043 Uiso 1 1 calc R U . . .
C5 C 0.6536(4) 0.07667(19) 0.62241(15) 0.0373(8) Uani 1 1 d . . . . .
H5 H 0.649098 0.022731 0.608016 0.045 Uiso 1 1 calc R U . . .
C23 C 0.2157(6) 0.3087(2) 0.90728(12) 0.0429(8) Uani 1 1 d . . . . .
H23 H 0.221350 0.305433 0.944916 0.052 Uiso 1 1 calc R U . . .
C6 C 0.6530(4) 0.0887(2) 0.67652(15) 0.0394(8) Uani 1 1 d . . . . .
H6 H 0.646481 0.042616 0.699511 0.047 Uiso 1 1 calc R U . . .
C22 C 0.0525(5) 0.2773(2) 0.87850(12) 0.0410(8) Uani 1 1 d . . . . .
H22 H -0.054004 0.253029 0.896463 0.049 Uiso 1 1 calc R U . . .


_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 H1 1.2000 . ?
S1 C36 1.800(3) . ?
O4 N1 1.234(3) . ?
O3 N1 1.223(3) . ?
N1 C1 1.472(4) . ?
C17 C18 1.426(3) . ?
C17 C16 1.483(4) . ?
C17 C28 1.397(4) . ?
O1 N2 1.220(4) . ?
C18 C19 1.398(3) . ?
C18 C14 1.478(3) . ?
C29 C28 1.498(4) . ?
C29 C34 1.396(4) . ?
C29 C30 1.387(4) . ?
C26 H26 0.9500 . ?
C26 C19 1.390(4) . ?
C26 C27 1.387(4) . ?
C19 C20 1.494(4) . ?
C15 C16 1.411(4) . ?
C15 C14 1.423(3) . ?
C15 C10 1.400(4) . ?
C16 C7 1.372(4) . ?
C28 C27 1.408(4) . ?
C14 C13 1.381(4) . ?
O2 N2 1.221(4) . ?
C10 C11 1.413(4) . ?
C10 C9 1.425(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(4) . ?
C20 C25 1.398(4) . ?
C20 C21 1.390(4) . ?
N2 C4 1.479(4) . ?
C1 C3 1.368(4) . ?
C1 C2 1.391(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.413(4) . ?
C27 C35 1.510(4) . ?
C12 H12 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.420(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.370(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.506(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.382(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.390(4) . ?
C8 H8 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.390(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.373(4) . ?
C32 C31 1.389(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C4 C5 1.368(5) . ?
C33 H33 0.9500 . ?
C2 H2 0.9500 . ?
C2 C6 1.386(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.383(5) . ?
C31 H31 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.379(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.391(5) . ?
C6 H6 0.9500 . ?
C22 H22 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
C36 S1 H1 109.5 . . ?
O4 N1 C1 117.3(2) . . ?
O3 N1 O4 124.3(3) . . ?
O3 N1 C1 118.3(3) . . ?
C18 C17 C16 108.3(2) . . ?
C28 C17 C18 121.1(2) . . ?
C28 C17 C16 130.5(2) . . ?
C17 C18 C14 108.0(2) . . ?
C19 C18 C17 120.5(2) . . ?
C19 C18 C14 131.5(2) . . ?
C34 C29 C28 120.9(2) . . ?
C30 C29 C28 120.9(2) . . ?
C30 C29 C34 118.2(2) . . ?
C19 C26 H26 118.1 . . ?
C27 C26 H26 118.1 . . ?
C27 C26 C19 123.7(2) . . ?
C18 C19 C20 125.4(2) . . ?
C26 C19 C18 117.0(2) . . ?
C26 C19 C20 117.6(2) . . ?
C16 C15 C14 111.9(2) . . ?
C10 C15 C16 124.2(2) . . ?
C10 C15 C14 123.9(2) . . ?
C15 C16 C17 105.8(2) . . ?
C7 C16 C17 135.7(2) . . ?
C7 C16 C15 118.4(2) . . ?
C17 C28 C29 120.1(2) . . ?
C17 C28 C27 118.0(2) . . ?
C27 C28 C29 121.9(2) . . ?
C15 C14 C18 106.0(2) . . ?
C13 C14 C18 136.1(2) . . ?
C13 C14 C15 117.9(2) . . ?
C15 C10 C11 116.7(2) . . ?
C15 C10 C9 115.9(2) . . ?
C11 C10 C9 127.4(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
C25 C20 C19 119.2(3) . . ?
C21 C20 C19 121.9(2) . . ?
C21 C20 C25 118.8(3) . . ?
O1 N2 O2 124.1(3) . . ?
O1 N2 C4 118.3(3) . . ?
O2 N2 C4 117.6(3) . . ?
C3 C1 N1 118.7(3) . . ?
C3 C1 C2 122.8(3) . . ?
C2 C1 N1 118.5(3) . . ?
C14 C13 H13 120.6 . . ?
C14 C13 C12 118.7(2) . . ?
C12 C13 H13 120.6 . . ?
C26 C27 C28 119.7(2) . . ?
C26 C27 C35 118.0(2) . . ?
C28 C27 C35 122.4(2) . . ?
C11 C12 C13 123.1(3) . . ?
C11 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C16 C7 H7 120.6 . . ?
C16 C7 C8 118.8(3) . . ?
C8 C7 H7 120.6 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.2(2) . . ?
C8 C9 H9 119.9 . . ?
C27 C35 H35A 109.6 . . ?
C27 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 C27 110.2(2) . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C29 C34 H34 119.5 . . ?
C33 C34 C29 121.0(3) . . ?
C33 C34 H34 119.5 . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.5(2) . . ?
C9 C8 H8 118.8 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
C1 C3 H3 121.5 . . ?
C1 C3 C4 117.0(3) . . ?
C4 C3 H3 121.5 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.7(3) . . ?
C31 C30 H30 119.7 . . ?
C33 C32 H32 120.2 . . ?
C33 C32 C31 119.7(3) . . ?
C31 C32 H32 120.2 . . ?
S1 C36 H36A 109.3 . . ?
S1 C36 H36B 109.3 . . ?
C35 C36 S1 111.8(2) . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 107.9 . . ?
C3 C4 N2 117.3(3) . . ?
C5 C4 N2 120.1(3) . . ?
C5 C4 C3 122.6(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 C34 119.9(3) . . ?
C32 C33 H33 120.1 . . ?
C1 C2 H2 121.1 . . ?
C6 C2 C1 117.8(3) . . ?
C6 C2 H2 121.1 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C30 C31 C32 120.5(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 118.9(3) . . ?
C6 C5 H5 120.5 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C2 C6 H6 119.6 . . ?
C5 C6 C2 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 N1 C1 C3 0.2(4) . . . . ?
O4 N1 C1 C2 179.7(2) . . . . ?
O3 N1 C1 C3 -179.3(2) . . . . ?
O3 N1 C1 C2 0.2(4) . . . . ?
N1 C1 C3 C4 178.9(2) . . . . ?
N1 C1 C2 C6 -179.1(2) . . . . ?
C17 C18 C19 C26 -0.2(4) . . . . ?
C17 C18 C19 C20 -179.5(2) . . . . ?
C17 C18 C14 C15 -0.6(3) . . . . ?
C17 C18 C14 C13 176.4(3) . . . . ?
C17 C16 C7 C8 178.5(3) . . . . ?
C17 C28 C27 C26 1.1(4) . . . . ?
C17 C28 C27 C35 -179.8(2) . . . . ?
O1 N2 C4 C3 -1.7(4) . . . . ?
O1 N2 C4 C5 178.5(3) . . . . ?
C18 C17 C16 C15 0.2(3) . . . . ?
C18 C17 C16 C7 -178.1(3) . . . . ?
C18 C17 C28 C29 179.0(2) . . . . ?
C18 C17 C28 C27 -0.9(4) . . . . ?
C18 C19 C20 C25 122.7(3) . . . . ?
C18 C19 C20 C21 -61.7(4) . . . . ?
C18 C14 C13 C12 -177.7(3) . . . . ?
C29 C28 C27 C26 -178.8(2) . . . . ?
C29 C28 C27 C35 0.3(4) . . . . ?
C29 C34 C33 C32 0.2(5) . . . . ?
C29 C30 C31 C32 -1.4(5) . . . . ?
C26 C19 C20 C25 -56.7(3) . . . . ?
C26 C19 C20 C21 119.0(3) . . . . ?
C26 C27 C35 C36 78.1(3) . . . . ?
C19 C18 C14 C15 -178.3(3) . . . . ?
C19 C18 C14 C13 -1.3(5) . . . . ?
C19 C26 C27 C28 -1.0(4) . . . . ?
C19 C26 C27 C35 179.9(2) . . . . ?
C19 C20 C25 C24 176.7(3) . . . . ?
C19 C20 C21 C22 -175.9(3) . . . . ?
C15 C16 C7 C8 0.3(4) . . . . ?
C15 C14 C13 C12 -1.0(4) . . . . ?
C15 C10 C11 C12 -1.2(4) . . . . ?
C15 C10 C9 C8 1.4(4) . . . . ?
C16 C17 C18 C19 178.3(2) . . . . ?
C16 C17 C18 C14 0.2(3) . . . . ?
C16 C17 C28 C29 1.7(4) . . . . ?
C16 C17 C28 C27 -178.2(2) . . . . ?
C16 C15 C14 C18 0.7(3) . . . . ?
C16 C15 C14 C13 -176.9(2) . . . . ?
C16 C15 C10 C11 177.8(2) . . . . ?
C16 C15 C10 C9 -0.9(4) . . . . ?
C16 C7 C8 C9 0.1(4) . . . . ?
C28 C17 C18 C19 0.4(4) . . . . ?
C28 C17 C18 C14 -177.6(2) . . . . ?
C28 C17 C16 C15 177.8(3) . . . . ?
C28 C17 C16 C7 -0.5(5) . . . . ?
C28 C29 C34 C33 175.7(3) . . . . ?
C28 C29 C30 C31 -175.1(3) . . . . ?
C28 C27 C35 C36 -101.0(3) . . . . ?
C14 C18 C19 C26 177.3(3) . . . . ?
C14 C18 C19 C20 -2.0(4) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C14 C15 C16 C7 178.1(2) . . . . ?
C14 C15 C10 C11 0.0(4) . . . . ?
C14 C15 C10 C9 -178.7(2) . . . . ?
C14 C13 C12 C11 -0.2(4) . . . . ?
O2 N2 C4 C3 177.7(3) . . . . ?
O2 N2 C4 C5 -2.2(4) . . . . ?
C10 C15 C16 C17 -178.6(2) . . . . ?
C10 C15 C16 C7 0.1(4) . . . . ?
C10 C15 C14 C18 178.7(2) . . . . ?
C10 C15 C14 C13 1.1(4) . . . . ?
C10 C11 C12 C13 1.4(4) . . . . ?
C10 C9 C8 C7 -1.0(4) . . . . ?
C11 C10 C9 C8 -177.2(3) . . . . ?
C20 C25 C24 C23 -0.9(5) . . . . ?
C20 C21 C22 C23 -0.5(5) . . . . ?
N2 C4 C5 C6 -179.7(3) . . . . ?
C1 C3 C4 N2 -179.7(2) . . . . ?
C1 C3 C4 C5 0.2(4) . . . . ?
C1 C2 C6 C5 0.3(4) . . . . ?
C27 C26 C19 C18 0.5(4) . . . . ?
C27 C26 C19 C20 179.9(2) . . . . ?
C27 C35 C36 S1 -174.27(19) . . . . ?
C9 C10 C11 C12 177.3(3) . . . . ?
C25 C20 C21 C22 -0.2(4) . . . . ?
C25 C24 C23 C22 0.2(5) . . . . ?
C34 C29 C28 C17 -96.9(3) . . . . ?
C34 C29 C28 C27 83.0(3) . . . . ?
C34 C29 C30 C31 2.7(4) . . . . ?
C21 C20 C25 C24 0.9(4) . . . . ?
C3 C1 C2 C6 0.4(4) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C30 C29 C28 C17 80.9(3) . . . . ?
C30 C29 C28 C27 -99.2(3) . . . . ?
C30 C29 C34 C33 -2.1(4) . . . . ?
C4 C5 C6 C2 -0.7(4) . . . . ?
C33 C32 C31 C30 -0.5(5) . . . . ?
C2 C1 C3 C4 -0.6(4) . . . . ?
C24 C23 C22 C21 0.5(5) . . . . ?
C31 C32 C33 C34 1.1(5) . . . . ?


_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
;
