# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2065070'
loop_
_audit_author_name
_audit_author_address
lwq-zdb
;ustc
China
;
_audit_update_record             
;
2021-02-25 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77 H14 O3'
_chemical_formula_weight         986.88

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1504(4)
_cell_length_b                   10.2597(4)
_cell_length_c                   26.1604(10)
_cell_angle_alpha                84.653(3)
_cell_angle_beta                 87.864(3)
_cell_angle_gamma                75.323(3)
_cell_volume                     2623.72(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    290(2)
_cell_measurement_reflns_used    5793
_cell_measurement_theta_min      4.4680
_cell_measurement_theta_max      69.3980

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.598
_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_T_min  0.82823
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      290(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Gemini S Ultra, Agilent Technologies'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9149
_diffrn_reflns_number            19027
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         4.472
_diffrn_reflns_theta_max         69.841
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             9625
_reflns_number_gt                6660
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd.)'
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd.)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd.)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 (L. J. Farrugia, 2001)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0877P)²+2.2500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9625
_refine_ls_number_parameters     724
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0740
_refine_ls_wR_factor_ref         0.2204
_refine_ls_wR_factor_gt          0.2093
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1 O 0.6791(2) 0.3649(2) 0.23498(8) 0.0589(5) Uani 1 1 d . . . . .
O2 O 0.8244(2) 0.4879(2) 0.25453(10) 0.0708(6) Uani 1 1 d . . . . .
C2 C 0.6009(3) 0.6901(3) 0.29387(13) 0.0569(7) Uani 1 1 d . . . . .
C3 C 0.1182(4) 1.1651(4) 0.31919(17) 0.0773(11) Uani 1 1 d . . . . .
C4 C 0.3768(3) 0.6822(3) 0.15004(12) 0.0589(7) Uani 1 1 d . . . . .
C5 C 0.3280(3) 0.5365(3) 0.22276(12) 0.0525(7) Uani 1 1 d . . . . .
C6 C 0.8104(3) 0.5019(3) 0.20260(14) 0.0615(8) Uani 1 1 d . . . . .
O3 O 0.8912(3) 0.5421(3) 0.17330(12) 0.0916(8) Uani 1 1 d . . . . .
C8 C 0.4218(3) 0.5804(3) 0.19140(12) 0.0518(7) Uani 1 1 d . . . . .
C9 C 0.6263(3) 0.8005(3) 0.26623(14) 0.0590(8) Uani 1 1 d . . . . .
C10 C 0.1834(3) 0.5907(3) 0.21295(14) 0.0599(8) Uani 1 1 d . . . . .
C11 C 0.4556(3) 0.5437(3) 0.30007(12) 0.0536(7) Uani 1 1 d . . . . .
C12 C 0.4661(3) 0.7731(3) 0.14603(12) 0.0592(8) Uani 1 1 d . . . . .
C13 C 0.2113(3) 0.5592(3) 0.30259(14) 0.0629(8) Uani 1 1 d . . . . .
C14 C 0.2378(3) 0.7327(3) 0.13980(13) 0.0624(8) Uani 1 1 d . . . . .
C15 C 0.3455(3) 0.5174(3) 0.27867(12) 0.0544(7) Uani 1 1 d . . . . .
C16 C 0.4386(3) 0.6149(3) 0.34547(12) 0.0613(8) Uani 1 1 d . . . . .
C17 C -0.0624(3) 1.0552(4) 0.21800(17) 0.0758(10) Uani 1 1 d . . . . .
C18 C 0.5278(3) 0.7052(3) 0.34157(13) 0.0613(8) Uani 1 1 d . . . . .
C19 C 0.5601(3) 0.5893(3) 0.20917(12) 0.0505(7) Uani 1 1 d . . . . .
C20 C 0.4596(4) 1.0073(3) 0.15805(15) 0.0689(9) Uani 1 1 d . . . . .
C21 C 0.5825(3) 0.9332(3) 0.28608(15) 0.0659(9) Uani 1 1 d . . . . .
C22 C 0.5790(3) 0.5691(3) 0.26936(12) 0.0515(7) Uani 1 1 d . . . . .
C23 C 0.3102(4) 0.6533(4) 0.36918(13) 0.0668(9) Uani 1 1 d . . . . .
C24 C 0.6096(3) 0.8209(3) 0.21007(14) 0.0595(8) Uani 1 1 d . . . . .
C25 C -0.0880(3) 0.9434(4) 0.24599(17) 0.0736(10) Uani 1 1 d . . . . .
C26 C 0.6793(3) 0.4639(3) 0.19236(13) 0.0566(7) Uani 1 1 d . . . . .
C27 C 0.1948(4) 0.6243(4) 0.34751(14) 0.0680(9) Uani 1 1 d . . . . .
C28 C 0.4134(4) 0.9105(4) 0.13194(13) 0.0659(8) Uani 1 1 d . . . . .
C29 C -0.0148(4) 1.1546(4) 0.24476(18) 0.0782(11) Uani 1 1 d . . . . .
C30 C 0.3578(4) 1.1572(3) 0.29796(17) 0.0738(10) Uani 1 1 d . . . . .
C31 C 0.5151(4) 0.9464(4) 0.33362(15) 0.0699(9) Uani 1 1 d . . . . .
C32 C 0.1123(3) 0.6034(3) 0.26180(15) 0.0636(8) Uani 1 1 d . . . . .
C33 C 0.5671(3) 0.7265(3) 0.18392(12) 0.0557(7) Uani 1 1 d . . . . .
C34 C 0.2127(4) 1.2101(3) 0.28760(18) 0.0759(10) Uani 1 1 d . . . . .
C35 C 0.0995(4) 1.1331(4) 0.16496(16) 0.0766(10) Uani 1 1 d . . . . .
C36 C 0.3442(4) 1.1216(4) 0.16479(17) 0.0759(10) Uani 1 1 d . . . . .
C37 C 0.0019(4) 1.1357(4) 0.29718(18) 0.0769(10) Uani 1 1 d . . . . .
C38 C 0.7327(3) 0.3658(3) 0.32494(13) 0.0610(8) Uani 1 1 d . . . . .
C39 C 0.5547(3) 0.9629(3) 0.19657(15) 0.0662(9) Uani 1 1 d . . . . .
C40 C 0.5386(3) 1.0314(3) 0.24340(16) 0.0694(9) Uani 1 1 d . . . . .
C41 C 0.6751(3) 0.2591(4) 0.34060(14) 0.0687(9) Uani 1 1 d . . . . .
H41 H 0.6183 0.2337 0.3185 0.082 Uiso 1 1 calc R U . . .
C42 C 0.4869(4) 0.8309(4) 0.36167(14) 0.0688(9) Uani 1 1 d . . . . .
C43 C 0.3544(4) 0.8707(4) 0.38588(14) 0.0737(10) Uani 1 1 d . . . . .
C44 C 0.7041(3) 0.4412(3) 0.27393(13) 0.0590(8) Uani 1 1 d . . . . .
C45 C 0.1842(4) 0.8761(4) 0.12549(14) 0.0705(9) Uani 1 1 d . . . . .
C46 C 0.3995(4) 1.0610(4) 0.33939(17) 0.0752(10) Uani 1 1 d . . . . .
C47 C -0.0264(4) 1.0184(4) 0.32552(17) 0.0764(10) Uani 1 1 d . . . . .
C48 C 0.6697(3) 0.4137(3) 0.14174(13) 0.0629(8) Uani 1 1 d . . . . .
C49 C 0.0232(3) 0.7987(4) 0.17870(15) 0.0700(9) Uani 1 1 d . . . . .
C50 C 0.0833(4) 1.2014(3) 0.21151(17) 0.0769(10) Uani 1 1 d . . . . .
C51 C 0.1615(4) 1.0650(4) 0.36208(16) 0.0796(11) Uani 1 1 d . . . . .
C52 C 0.2700(4) 0.9623(4) 0.12118(14) 0.0724(9) Uani 1 1 d . . . . .
C53 C 0.2683(4) 0.7846(4) 0.38952(14) 0.0761(10) Uani 1 1 d . . . . .
C54 C 0.0499(4) 0.9168(4) 0.14992(15) 0.0740(10) Uani 1 1 d . . . . .
C55 C 0.3008(4) 1.0145(4) 0.37141(15) 0.0765(10) Uani 1 1 d . . . . .
C56 C 0.1239(4) 0.8367(4) 0.37971(14) 0.0765(10) Uani 1 1 d . . . . .
C57 C 0.1965(4) 1.2290(3) 0.23350(18) 0.0757(10) Uani 1 1 d . . . . .
C58 C 0.1400(3) 0.6851(3) 0.17250(14) 0.0635(8) Uani 1 1 d . . . . .
C59 C 0.0004(3) 0.7119(4) 0.26801(16) 0.0705(9) Uani 1 1 d . . . . .
C60 C -0.0439(3) 0.8104(4) 0.22540(17) 0.0718(10) Uani 1 1 d . . . . .
C61 C 0.0712(4) 0.9742(4) 0.36610(16) 0.0781(11) Uani 1 1 d . . . . .
C62 C 0.2264(4) 1.0942(4) 0.14186(15) 0.0769(10) Uani 1 1 d . . . . .
C63 C 0.0786(4) 0.7383(4) 0.35323(15) 0.0755(10) Uani 1 1 d . . . . .
C64 C 0.0082(4) 1.0431(4) 0.16870(17) 0.0782(11) Uani 1 1 d . . . . .
C65 C 0.7011(4) 0.1912(5) 0.38813(15) 0.0807(11) Uani 1 1 d . . . . .
H65 H 0.6616 0.1200 0.3979 0.097 Uiso 1 1 calc R U . . .
C66 C -0.0708(3) 0.9246(4) 0.30040(17) 0.0757(10) Uani 1 1 d . . . . .
C67 C 0.3300(4) 1.1874(3) 0.20881(17) 0.0746(10) Uani 1 1 d . . . . .
C68 C 0.4275(4) 1.1430(3) 0.24922(17) 0.0738(10) Uani 1 1 d . . . . .
C69 C -0.0156(4) 0.7804(4) 0.31489(16) 0.0725(10) Uani 1 1 d . . . . .
C70 C 0.6906(5) 0.4902(4) 0.09676(15) 0.0850(12) Uani 1 1 d . . . . .
H70 H 0.7115 0.5728 0.0986 0.102 Uiso 1 1 calc R U . . .
C71 C 0.6806(5) 0.4448(5) 0.04997(17) 0.0958(14) Uani 1 1 d . . . . .
H71 H 0.6933 0.4984 0.0204 0.115 Uiso 1 1 calc R U . . .
C72 C 0.8156(4) 0.4056(4) 0.35868(17) 0.0860(12) Uani 1 1 d . . . . .
H72 H 0.8538 0.4778 0.3492 0.103 Uiso 1 1 calc R U . . .
C73 C 0.6524(5) 0.3224(5) 0.04517(16) 0.0895(12) Uani 1 1 d . . . . .
C74 C 0.6399(5) 0.2925(4) 0.13752(15) 0.0798(11) Uani 1 1 d . . . . .
H74 H 0.6245 0.2397 0.1669 0.096 Uiso 1 1 calc R U . . .
C75 C 0.7851(5) 0.2267(5) 0.42179(16) 0.0903(13) Uani 1 1 d . . . . .
C76 C 0.8394(5) 0.3354(5) 0.40651(18) 0.0994(14) Uani 1 1 d . . . . .
H76 H 0.8938 0.3620 0.4292 0.119 Uiso 1 1 calc R U . . .
C77 C 0.8214(7) 0.1496(7) 0.4736(2) 0.146(3) Uani 1 1 d . . . . .
H77A H 0.7419 0.1636 0.4955 0.219 Uiso 1 1 calc R U . . .
H77B H 0.8906 0.1814 0.4889 0.219 Uiso 1 1 calc R U . . .
H77C H 0.8545 0.0549 0.4694 0.219 Uiso 1 1 calc R U . . .
C79 C 0.6325(6) 0.2483(5) 0.08972(17) 0.1030(16) Uani 1 1 d . . . . .
H79 H 0.6132 0.1651 0.0877 0.124 Uiso 1 1 calc R U . . .
C82 C 0.6464(7) 0.2731(7) -0.00697(18) 0.131(2) Uani 1 1 d . . . . .
H82A H 0.5831 0.3404 -0.0279 0.196 Uiso 1 1 calc R U . . .
H82B H 0.6171 0.1907 -0.0033 0.196 Uiso 1 1 calc R U . . .
H82C H 0.7351 0.2567 -0.0229 0.196 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
O1 C44 1.408(4) . ?
O1 C26 1.437(4) . ?
O2 C6 1.362(4) . ?
O2 C44 1.477(4) . ?
C2 C9 1.362(5) . ?
C2 C18 1.429(5) . ?
C2 C22 1.516(4) . ?
C3 C34 1.382(6) . ?
C3 C37 1.442(6) . ?
C3 C51 1.449(6) . ?
C4 C14 1.401(5) . ?
C4 C8 1.433(4) . ?
C4 C12 1.450(5) . ?
C5 C8 1.369(4) . ?
C5 C10 1.455(4) . ?
C5 C15 1.469(4) . ?
C6 O3 1.223(4) . ?
C6 C26 1.518(4) . ?
C8 C19 1.522(4) . ?
C9 C21 1.459(4) . ?
C9 C24 1.475(5) . ?
C10 C58 1.371(5) . ?
C10 C32 1.444(5) . ?
C11 C15 1.365(4) . ?
C11 C16 1.434(4) . ?
C11 C22 1.528(4) . ?
C12 C28 1.395(5) . ?
C12 C33 1.415(5) . ?
C13 C27 1.389(5) . ?
C13 C32 1.453(5) . ?
C13 C15 1.456(4) . ?
C14 C58 1.435(5) . ?
C14 C45 1.452(5) . ?
C16 C23 1.401(5) . ?
C16 C18 1.445(5) . ?
C17 C25 1.378(6) . ?
C17 C64 1.452(6) . ?
C17 C29 1.473(6) . ?
C18 C42 1.397(5) . ?
C19 C33 1.515(4) . ?
C19 C22 1.581(4) . ?
C19 C26 1.609(4) . ?
C20 C39 1.385(5) . ?
C20 C28 1.435(5) . ?
C20 C36 1.452(5) . ?
C21 C31 1.398(5) . ?
C21 C40 1.435(5) . ?
C22 C44 1.577(4) . ?
C23 C27 1.428(5) . ?
C23 C53 1.451(5) . ?
C24 C33 1.396(4) . ?
C24 C39 1.436(5) . ?
C25 C66 1.430(6) . ?
C25 C60 1.470(5) . ?
C26 C48 1.480(5) . ?
C27 C63 1.449(5) . ?
C28 C52 1.446(5) . ?
C29 C37 1.378(6) . ?
C29 C50 1.443(6) . ?
C30 C46 1.397(6) . ?
C30 C68 1.437(6) . ?
C30 C34 1.461(5) . ?
C31 C42 1.421(5) . ?
C31 C46 1.449(5) . ?
C32 C59 1.391(5) . ?
C34 C57 1.420(6) . ?
C35 C62 1.383(6) . ?
C35 C50 1.445(6) . ?
C35 C64 1.459(6) . ?
C36 C67 1.373(6) . ?
C36 C62 1.457(6) . ?
C37 C47 1.440(6) . ?
C38 C41 1.389(5) . ?
C38 C72 1.396(5) . ?
C38 C44 1.478(5) . ?
C39 C40 1.452(5) . ?
C40 C68 1.403(5) . ?
C41 C65 1.368(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.443(5) . ?
C43 C53 1.387(6) . ?
C43 C55 1.456(6) . ?
C45 C52 1.384(5) . ?
C45 C54 1.462(5) . ?
C46 C55 1.428(6) . ?
C47 C66 1.385(6) . ?
C47 C61 1.440(6) . ?
C48 C74 1.368(5) . ?
C48 C70 1.393(5) . ?
C49 C60 1.376(5) . ?
C49 C54 1.445(6) . ?
C49 C58 1.453(5) . ?
C50 C57 1.405(6) . ?
C51 C55 1.399(6) . ?
C51 C61 1.458(6) . ?
C52 C62 1.462(5) . ?
C53 C56 1.451(6) . ?
C54 C64 1.387(5) . ?
C56 C61 1.394(6) . ?
C56 C63 1.449(6) . ?
C57 C67 1.459(5) . ?
C59 C60 1.436(5) . ?
C59 C69 1.453(5) . ?
C63 C69 1.374(6) . ?
C65 C75 1.381(6) . ?
C65 H65 0.9300 . ?
C66 C69 1.462(5) . ?
C67 C68 1.437(6) . ?
C70 C71 1.366(6) . ?
C70 H70 0.9300 . ?
C71 C73 1.374(6) . ?
C71 H71 0.9300 . ?
C72 C76 1.382(6) . ?
C72 H72 0.9300 . ?
C73 C79 1.368(6) . ?
C73 C82 1.507(6) . ?
C74 C79 1.380(6) . ?
C74 H74 0.9300 . ?
C75 C76 1.385(7) . ?
C75 C77 1.513(6) . ?
C76 H76 0.9300 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C79 H79 0.9300 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?

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
C44 O1 C26 97.7(2) . . ?
C6 O2 C44 104.0(2) . . ?
C9 C2 C18 119.8(3) . . ?
C9 C2 C22 123.1(3) . . ?
C18 C2 C22 110.3(3) . . ?
C34 C3 C37 119.9(4) . . ?
C34 C3 C51 120.7(4) . . ?
C37 C3 C51 107.2(4) . . ?
C14 C4 C8 120.7(3) . . ?
C14 C4 C12 119.9(3) . . ?
C8 C4 C12 108.7(3) . . ?
C8 C5 C10 119.7(3) . . ?
C8 C5 C15 120.6(3) . . ?
C10 C5 C15 107.7(3) . . ?
O3 C6 O2 122.7(3) . . ?
O3 C6 C26 131.1(4) . . ?
O2 C6 C26 106.2(3) . . ?
C5 C8 C4 119.8(3) . . ?
C5 C8 C19 124.0(3) . . ?
C4 C8 C19 109.2(3) . . ?
C2 C9 C21 120.0(3) . . ?
C2 C9 C24 121.3(3) . . ?
C21 C9 C24 107.3(3) . . ?
C58 C10 C32 120.0(3) . . ?
C58 C10 C5 120.7(3) . . ?
C32 C10 C5 108.1(3) . . ?
C15 C11 C16 120.0(3) . . ?
C15 C11 C22 124.0(3) . . ?
C16 C11 C22 109.3(3) . . ?
C28 C12 C33 121.9(3) . . ?
C28 C12 C4 119.9(3) . . ?
C33 C12 C4 108.0(3) . . ?
C27 C13 C32 120.5(3) . . ?
C27 C13 C15 120.4(3) . . ?
C32 C13 C15 107.7(3) . . ?
C4 C14 C58 119.2(3) . . ?
C4 C14 C45 119.5(3) . . ?
C58 C14 C45 108.8(3) . . ?
C11 C15 C13 119.9(3) . . ?
C11 C15 C5 120.3(3) . . ?
C13 C15 C5 107.8(3) . . ?
C23 C16 C11 120.4(3) . . ?
C23 C16 C18 120.2(3) . . ?
C11 C16 C18 108.7(3) . . ?
C25 C17 C64 120.9(4) . . ?
C25 C17 C29 119.1(4) . . ?
C64 C17 C29 107.6(4) . . ?
C42 C18 C2 121.1(3) . . ?
C42 C18 C16 120.2(3) . . ?
C2 C18 C16 108.1(3) . . ?
C33 C19 C8 101.1(2) . . ?
C33 C19 C22 115.6(2) . . ?
C8 C19 C22 114.6(2) . . ?
C33 C19 C26 115.1(2) . . ?
C8 C19 C26 111.2(2) . . ?
C22 C19 C26 99.8(2) . . ?
C39 C20 C28 119.7(3) . . ?
C39 C20 C36 119.8(4) . . ?
C28 C20 C36 108.0(3) . . ?
C31 C21 C40 120.8(3) . . ?
C31 C21 C9 119.8(3) . . ?
C40 C21 C9 107.8(3) . . ?
C2 C22 C11 101.0(2) . . ?
C2 C22 C44 114.1(2) . . ?
C11 C22 C44 111.6(2) . . ?
C2 C22 C19 115.5(2) . . ?
C11 C22 C19 114.7(2) . . ?
C44 C22 C19 100.5(2) . . ?
C16 C23 C27 120.0(3) . . ?
C16 C23 C53 119.1(3) . . ?
C27 C23 C53 108.9(3) . . ?
C33 C24 C39 119.7(3) . . ?
C33 C24 C9 120.4(3) . . ?
C39 C24 C9 107.9(3) . . ?
C17 C25 C66 120.7(4) . . ?
C17 C25 C60 119.4(4) . . ?
C66 C25 C60 108.3(4) . . ?
O1 C26 C48 113.8(3) . . ?
O1 C26 C6 99.8(3) . . ?
C48 C26 C6 116.3(3) . . ?
O1 C26 C19 101.5(2) . . ?
C48 C26 C19 118.1(3) . . ?
C6 C26 C19 104.7(2) . . ?
C13 C27 C23 119.2(3) . . ?
C13 C27 C63 119.4(4) . . ?
C23 C27 C63 108.1(3) . . ?
C12 C28 C20 118.8(3) . . ?
C12 C28 C52 120.0(3) . . ?
C20 C28 C52 109.3(3) . . ?
C37 C29 C50 121.0(4) . . ?
C37 C29 C17 119.9(4) . . ?
C50 C29 C17 107.4(4) . . ?
C46 C30 C68 120.5(3) . . ?
C46 C30 C34 119.7(4) . . ?
C68 C30 C34 107.3(4) . . ?
C21 C31 C42 119.7(3) . . ?
C21 C31 C46 119.1(4) . . ?
C42 C31 C46 108.4(3) . . ?
C59 C32 C10 120.1(3) . . ?
C59 C32 C13 119.4(3) . . ?
C10 C32 C13 108.7(3) . . ?
C24 C33 C12 119.0(3) . . ?
C24 C33 C19 122.5(3) . . ?
C12 C33 C19 110.8(3) . . ?
C3 C34 C57 120.9(4) . . ?
C3 C34 C30 119.6(4) . . ?
C57 C34 C30 107.9(4) . . ?
C62 C35 C50 120.2(4) . . ?
C62 C35 C64 120.3(4) . . ?
C50 C35 C64 107.8(4) . . ?
C67 C36 C20 120.3(4) . . ?
C67 C36 C62 120.6(4) . . ?
C20 C36 C62 107.6(3) . . ?
C29 C37 C47 119.8(4) . . ?
C29 C37 C3 119.5(4) . . ?
C47 C37 C3 108.9(4) . . ?
C41 C38 C72 119.4(3) . . ?
C41 C38 C44 121.3(3) . . ?
C72 C38 C44 119.3(3) . . ?
C20 C39 C24 120.8(3) . . ?
C20 C39 C40 119.8(3) . . ?
C24 C39 C40 107.9(3) . . ?
C68 C40 C21 120.0(4) . . ?
C68 C40 C39 119.9(4) . . ?
C21 C40 C39 109.0(3) . . ?
C65 C41 C38 120.7(4) . . ?
C65 C41 H41 119.6 . . ?
C38 C41 H41 119.6 . . ?
C18 C42 C31 119.6(3) . . ?
C18 C42 C43 119.6(4) . . ?
C31 C42 C43 108.6(3) . . ?
C53 C43 C42 120.4(3) . . ?
C53 C43 C55 120.1(4) . . ?
C42 C43 C55 107.0(4) . . ?
O1 C44 O2 103.6(2) . . ?
O1 C44 C38 115.1(3) . . ?
O2 C44 C38 110.0(3) . . ?
O1 C44 C22 102.5(2) . . ?
O2 C44 C22 106.4(2) . . ?
C38 C44 C22 117.9(3) . . ?
C52 C45 C14 120.4(3) . . ?
C52 C45 C54 120.6(4) . . ?
C14 C45 C54 107.2(3) . . ?
C30 C46 C55 120.1(4) . . ?
C30 C46 C31 120.1(4) . . ?
C55 C46 C31 107.7(4) . . ?
C66 C47 C37 120.4(4) . . ?
C66 C47 C61 120.3(4) . . ?
C37 C47 C61 108.1(4) . . ?
C74 C48 C70 118.1(4) . . ?
C74 C48 C26 121.6(3) . . ?
C70 C48 C26 120.3(3) . . ?
C60 C49 C54 120.1(3) . . ?
C60 C49 C58 119.5(4) . . ?
C54 C49 C58 108.2(3) . . ?
C57 C50 C29 118.9(4) . . ?
C57 C50 C35 120.2(4) . . ?
C29 C50 C35 109.1(4) . . ?
C55 C51 C3 119.2(4) . . ?
C55 C51 C61 120.3(4) . . ?
C3 C51 C61 108.2(4) . . ?
C45 C52 C28 120.2(3) . . ?
C45 C52 C62 119.6(4) . . ?
C28 C52 C62 107.0(3) . . ?
C43 C53 C23 120.5(3) . . ?
C43 C53 C56 120.5(4) . . ?
C23 C53 C56 107.1(4) . . ?
C64 C54 C49 120.8(4) . . ?
C64 C54 C45 119.6(4) . . ?
C49 C54 C45 107.9(3) . . ?
C51 C55 C46 120.7(4) . . ?
C51 C55 C43 119.4(4) . . ?
C46 C55 C43 108.3(3) . . ?
C61 C56 C63 119.6(4) . . ?
C61 C56 C53 119.9(4) . . ?
C63 C56 C53 108.2(3) . . ?
C50 C57 C34 119.9(4) . . ?
C50 C57 C67 119.2(4) . . ?
C34 C57 C67 108.9(4) . . ?
C10 C58 C14 119.9(3) . . ?
C10 C58 C49 120.2(3) . . ?
C14 C58 C49 107.9(3) . . ?
C32 C59 C60 119.4(4) . . ?
C32 C59 C69 119.8(4) . . ?
C60 C59 C69 108.9(3) . . ?
C49 C60 C59 120.8(3) . . ?
C49 C60 C25 119.8(4) . . ?
C59 C60 C25 107.3(4) . . ?
C56 C61 C47 120.3(4) . . ?
C56 C61 C51 119.7(4) . . ?
C47 C61 C51 107.5(4) . . ?
C35 C62 C36 119.8(4) . . ?
C35 C62 C52 120.0(4) . . ?
C36 C62 C52 108.0(3) . . ?
C69 C63 C27 120.4(4) . . ?
C69 C63 C56 120.2(4) . . ?
C27 C63 C56 107.7(3) . . ?
C54 C64 C17 119.0(4) . . ?
C54 C64 C35 119.9(4) . . ?
C17 C64 C35 108.1(4) . . ?
C41 C65 C75 121.0(4) . . ?
C41 C65 H65 119.5 . . ?
C75 C65 H65 119.5 . . ?
C47 C66 C25 120.1(4) . . ?
C47 C66 C69 119.3(4) . . ?
C25 C66 C69 108.4(3) . . ?
C36 C67 C68 120.7(3) . . ?
C36 C67 C57 120.1(4) . . ?
C68 C67 C57 106.8(4) . . ?
C40 C68 C30 119.5(4) . . ?
C40 C68 C67 119.5(4) . . ?
C30 C68 C67 109.2(3) . . ?
C63 C69 C59 120.4(3) . . ?
C63 C69 C66 120.4(4) . . ?
C59 C69 C66 107.1(4) . . ?
C71 C70 C48 120.5(4) . . ?
C71 C70 H70 119.8 . . ?
C48 C70 H70 119.8 . . ?
C70 C71 C73 122.0(4) . . ?
C70 C71 H71 119.0 . . ?
C73 C71 H71 119.0 . . ?
C76 C72 C38 118.5(4) . . ?
C76 C72 H72 120.8 . . ?
C38 C72 H72 120.8 . . ?
C79 C73 C71 116.8(4) . . ?
C79 C73 C82 122.4(5) . . ?
C71 C73 C82 120.8(4) . . ?
C48 C74 C79 120.1(4) . . ?
C48 C74 H74 119.9 . . ?
C79 C74 H74 119.9 . . ?
C65 C75 C76 118.0(4) . . ?
C65 C75 C77 122.4(5) . . ?
C76 C75 C77 119.6(5) . . ?
C72 C76 C75 122.3(4) . . ?
C72 C76 H76 118.8 . . ?
C75 C76 H76 118.8 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C73 C79 C74 122.5(4) . . ?
C73 C79 H79 118.7 . . ?
C74 C79 H79 118.7 . . ?
C73 C82 H82A 109.5 . . ?
C73 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C73 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 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
C44 O2 C6 O3 178.5(3) . . . . ?
C44 O2 C6 C26 0.6(3) . . . . ?
C10 C5 C8 C4 1.7(4) . . . . ?
C15 C5 C8 C4 -136.3(3) . . . . ?
C10 C5 C8 C19 149.1(3) . . . . ?
C15 C5 C8 C19 11.1(4) . . . . ?
C14 C4 C8 C5 -3.0(4) . . . . ?
C12 C4 C8 C5 141.3(3) . . . . ?
C14 C4 C8 C19 -154.8(3) . . . . ?
C12 C4 C8 C19 -10.4(3) . . . . ?
C18 C2 C9 C21 1.8(4) . . . . ?
C22 C2 C9 C21 150.1(3) . . . . ?
C18 C2 C9 C24 -136.9(3) . . . . ?
C22 C2 C9 C24 11.3(4) . . . . ?
C8 C5 C10 C58 0.3(4) . . . . ?
C15 C5 C10 C58 143.0(3) . . . . ?
C8 C5 C10 C32 -143.5(3) . . . . ?
C15 C5 C10 C32 -0.7(3) . . . . ?
C14 C4 C12 C28 -0.1(5) . . . . ?
C8 C4 C12 C28 -144.8(3) . . . . ?
C14 C4 C12 C33 145.8(3) . . . . ?
C8 C4 C12 C33 1.1(3) . . . . ?
C8 C4 C14 C58 2.4(5) . . . . ?
C12 C4 C14 C58 -138.1(3) . . . . ?
C8 C4 C14 C45 140.2(3) . . . . ?
C12 C4 C14 C45 -0.3(5) . . . . ?
C16 C11 C15 C13 -1.3(4) . . . . ?
C22 C11 C15 C13 -149.4(3) . . . . ?
C16 C11 C15 C5 136.9(3) . . . . ?
C22 C11 C15 C5 -11.3(4) . . . . ?
C27 C13 C15 C11 -0.8(5) . . . . ?
C32 C13 C15 C11 142.9(3) . . . . ?
C27 C13 C15 C5 -143.6(3) . . . . ?
C32 C13 C15 C5 0.1(3) . . . . ?
C8 C5 C15 C11 0.2(4) . . . . ?
C10 C5 C15 C11 -142.2(3) . . . . ?
C8 C5 C15 C13 142.8(3) . . . . ?
C10 C5 C15 C13 0.4(3) . . . . ?
C15 C11 C16 C23 2.4(5) . . . . ?
C22 C11 C16 C23 154.8(3) . . . . ?
C15 C11 C16 C18 -141.9(3) . . . . ?
C22 C11 C16 C18 10.5(3) . . . . ?
C9 C2 C18 C42 -2.9(5) . . . . ?
C22 C2 C18 C42 -154.9(3) . . . . ?
C9 C2 C18 C16 141.7(3) . . . . ?
C22 C2 C18 C16 -10.3(3) . . . . ?
C23 C16 C18 C42 0.4(5) . . . . ?
C11 C16 C18 C42 144.8(3) . . . . ?
C23 C16 C18 C2 -144.7(3) . . . . ?
C11 C16 C18 C2 -0.2(3) . . . . ?
C5 C8 C19 C33 -135.7(3) . . . . ?
C4 C8 C19 C33 14.6(3) . . . . ?
C5 C8 C19 C22 -10.6(4) . . . . ?
C4 C8 C19 C22 139.7(3) . . . . ?
C5 C8 C19 C26 101.6(3) . . . . ?
C4 C8 C19 C26 -108.1(3) . . . . ?
C2 C9 C21 C31 0.3(5) . . . . ?
C24 C9 C21 C31 144.2(3) . . . . ?
C2 C9 C21 C40 -143.1(3) . . . . ?
C24 C9 C21 C40 0.8(3) . . . . ?
C9 C2 C22 C11 -135.3(3) . . . . ?
C18 C2 C22 C11 15.6(3) . . . . ?
C9 C2 C22 C44 104.8(3) . . . . ?
C18 C2 C22 C44 -104.3(3) . . . . ?
C9 C2 C22 C19 -10.9(4) . . . . ?
C18 C2 C22 C19 139.9(3) . . . . ?
C15 C11 C22 C2 135.4(3) . . . . ?
C16 C11 C22 C2 -15.6(3) . . . . ?
C15 C11 C22 C44 -102.9(3) . . . . ?
C16 C11 C22 C44 106.1(3) . . . . ?
C15 C11 C22 C19 10.6(4) . . . . ?
C16 C11 C22 C19 -140.4(3) . . . . ?
C33 C19 C22 C2 0.3(3) . . . . ?
C8 C19 C22 C2 -116.7(3) . . . . ?
C26 C19 C22 C2 124.4(2) . . . . ?
C33 C19 C22 C11 117.2(3) . . . . ?
C8 C19 C22 C11 0.1(3) . . . . ?
C26 C19 C22 C11 -118.8(3) . . . . ?
C33 C19 C22 C44 -123.0(3) . . . . ?
C8 C19 C22 C44 120.0(3) . . . . ?
C26 C19 C22 C44 1.1(3) . . . . ?
C11 C16 C23 C27 -1.5(5) . . . . ?
C18 C16 C23 C27 138.8(3) . . . . ?
C11 C16 C23 C53 -140.1(3) . . . . ?
C18 C16 C23 C53 0.2(5) . . . . ?
C2 C9 C24 C33 -0.1(4) . . . . ?
C21 C9 C24 C33 -143.4(3) . . . . ?
C2 C9 C24 C39 142.4(3) . . . . ?
C21 C9 C24 C39 -0.9(3) . . . . ?
C64 C17 C25 C66 138.5(4) . . . . ?
C29 C17 C25 C66 0.9(5) . . . . ?
C64 C17 C25 C60 -0.4(5) . . . . ?
C29 C17 C25 C60 -137.9(3) . . . . ?
C44 O1 C26 C48 173.9(3) . . . . ?
C44 O1 C26 C6 49.3(3) . . . . ?
C44 O1 C26 C19 -58.1(3) . . . . ?
O3 C6 C26 O1 150.8(4) . . . . ?
O2 C6 C26 O1 -31.5(3) . . . . ?
O3 C6 C26 C48 27.9(5) . . . . ?
O2 C6 C26 C48 -154.4(3) . . . . ?
O3 C6 C26 C19 -104.4(4) . . . . ?
O2 C6 C26 C19 73.3(3) . . . . ?
C33 C19 C26 O1 157.8(3) . . . . ?
C8 C19 C26 O1 -87.9(3) . . . . ?
C22 C19 C26 O1 33.4(3) . . . . ?
C33 C19 C26 C48 -76.9(4) . . . . ?
C8 C19 C26 C48 37.3(4) . . . . ?
C22 C19 C26 C48 158.7(3) . . . . ?
C33 C19 C26 C6 54.3(3) . . . . ?
C8 C19 C26 C6 168.6(3) . . . . ?
C22 C19 C26 C6 -70.1(3) . . . . ?
C32 C13 C27 C23 -137.3(3) . . . . ?
C15 C13 C27 C23 1.8(5) . . . . ?
C32 C13 C27 C63 -0.8(5) . . . . ?
C15 C13 C27 C63 138.3(3) . . . . ?
C16 C23 C27 C13 -0.6(5) . . . . ?
C53 C23 C27 C13 141.8(3) . . . . ?
C16 C23 C27 C63 -141.6(3) . . . . ?
C53 C23 C27 C63 0.9(4) . . . . ?
C33 C12 C28 C20 -2.3(5) . . . . ?
C4 C12 C28 C20 138.7(3) . . . . ?
C33 C12 C28 C52 -141.3(3) . . . . ?
C4 C12 C28 C52 -0.2(5) . . . . ?
C39 C20 C28 C12 -0.2(5) . . . . ?
C36 C20 C28 C12 -142.2(3) . . . . ?
C39 C20 C28 C52 142.8(3) . . . . ?
C36 C20 C28 C52 0.8(4) . . . . ?
C25 C17 C29 C37 -0.8(5) . . . . ?
C64 C17 C29 C37 -143.3(3) . . . . ?
C25 C17 C29 C50 142.6(3) . . . . ?
C64 C17 C29 C50 0.1(4) . . . . ?
C40 C21 C31 C42 137.2(3) . . . . ?
C9 C21 C31 C42 -1.5(5) . . . . ?
C40 C21 C31 C46 0.0(5) . . . . ?
C9 C21 C31 C46 -138.6(3) . . . . ?
C58 C10 C32 C59 -0.5(5) . . . . ?
C5 C10 C32 C59 143.6(3) . . . . ?
C58 C10 C32 C13 -143.3(3) . . . . ?
C5 C10 C32 C13 0.8(3) . . . . ?
C27 C13 C32 C59 0.1(5) . . . . ?
C15 C13 C32 C59 -143.6(3) . . . . ?
C27 C13 C32 C10 143.1(3) . . . . ?
C15 C13 C32 C10 -0.5(3) . . . . ?
C39 C24 C33 C12 -2.7(4) . . . . ?
C9 C24 C33 C12 135.5(3) . . . . ?
C39 C24 C33 C19 -149.1(3) . . . . ?
C9 C24 C33 C19 -10.9(4) . . . . ?
C28 C12 C33 C24 3.8(5) . . . . ?
C4 C12 C33 C24 -141.3(3) . . . . ?
C28 C12 C33 C19 153.8(3) . . . . ?
C4 C12 C33 C19 8.7(3) . . . . ?
C8 C19 C33 C24 134.6(3) . . . . ?
C22 C19 C33 C24 10.2(4) . . . . ?
C26 C19 C33 C24 -105.4(3) . . . . ?
C8 C19 C33 C12 -14.2(3) . . . . ?
C22 C19 C33 C12 -138.6(3) . . . . ?
C26 C19 C33 C12 105.8(3) . . . . ?
C37 C3 C34 C57 0.5(5) . . . . ?
C51 C3 C34 C57 138.1(4) . . . . ?
C37 C3 C34 C30 -138.3(4) . . . . ?
C51 C3 C34 C30 -0.7(5) . . . . ?
C46 C30 C34 C3 0.5(5) . . . . ?
C68 C30 C34 C3 142.6(3) . . . . ?
C46 C30 C34 C57 -143.0(3) . . . . ?
C68 C30 C34 C57 -0.9(4) . . . . ?
C39 C20 C36 C67 1.0(5) . . . . ?
C28 C20 C36 C67 143.0(3) . . . . ?
C39 C20 C36 C62 -142.5(3) . . . . ?
C28 C20 C36 C62 -0.6(4) . . . . ?
C50 C29 C37 C47 -138.0(4) . . . . ?
C17 C29 C37 C47 0.4(5) . . . . ?
C50 C29 C37 C3 0.9(5) . . . . ?
C17 C29 C37 C3 139.3(3) . . . . ?
C34 C3 C37 C29 -0.8(5) . . . . ?
C51 C3 C37 C29 -143.5(3) . . . . ?
C34 C3 C37 C47 142.1(3) . . . . ?
C51 C3 C37 C47 -0.5(4) . . . . ?
C28 C20 C39 C24 1.1(5) . . . . ?
C36 C20 C39 C24 138.7(3) . . . . ?
C28 C20 C39 C40 -137.7(3) . . . . ?
C36 C20 C39 C40 -0.2(5) . . . . ?
C33 C24 C39 C20 0.3(5) . . . . ?
C9 C24 C39 C20 -142.5(3) . . . . ?
C33 C24 C39 C40 143.4(3) . . . . ?
C9 C24 C39 C40 0.6(3) . . . . ?
C31 C21 C40 C68 0.6(5) . . . . ?
C9 C21 C40 C68 143.6(3) . . . . ?
C31 C21 C40 C39 -143.4(3) . . . . ?
C9 C21 C40 C39 -0.4(4) . . . . ?
C20 C39 C40 C68 -0.7(5) . . . . ?
C24 C39 C40 C68 -144.2(3) . . . . ?
C20 C39 C40 C21 143.4(3) . . . . ?
C24 C39 C40 C21 -0.2(4) . . . . ?
C72 C38 C41 C65 -1.4(5) . . . . ?
C44 C38 C41 C65 -179.2(3) . . . . ?
C2 C18 C42 C31 1.8(5) . . . . ?
C16 C18 C42 C31 -138.7(3) . . . . ?
C2 C18 C42 C43 139.8(3) . . . . ?
C16 C18 C42 C43 -0.7(5) . . . . ?
C21 C31 C42 C18 0.4(5) . . . . ?
C46 C31 C42 C18 141.6(3) . . . . ?
C21 C31 C42 C43 -141.7(3) . . . . ?
C46 C31 C42 C43 -0.5(4) . . . . ?
C18 C42 C43 C53 0.4(5) . . . . ?
C31 C42 C43 C53 142.6(4) . . . . ?
C18 C42 C43 C55 -141.6(3) . . . . ?
C31 C42 C43 C55 0.6(4) . . . . ?
C26 O1 C44 O2 -51.0(3) . . . . ?
C26 O1 C44 C38 -171.1(3) . . . . ?
C26 O1 C44 C22 59.6(3) . . . . ?
C6 O2 C44 O1 31.6(3) . . . . ?
C6 O2 C44 C38 155.2(3) . . . . ?
C6 O2 C44 C22 -76.1(3) . . . . ?
C41 C38 C44 O1 -31.0(4) . . . . ?
C72 C38 C44 O1 151.2(3) . . . . ?
C41 C38 C44 O2 -147.6(3) . . . . ?
C72 C38 C44 O2 34.6(4) . . . . ?
C41 C38 C44 C22 90.3(4) . . . . ?
C72 C38 C44 C22 -87.5(4) . . . . ?
C2 C22 C44 O1 -160.6(3) . . . . ?
C11 C22 C44 O1 85.7(3) . . . . ?
C19 C22 C44 O1 -36.4(3) . . . . ?
C2 C22 C44 O2 -52.1(3) . . . . ?
C11 C22 C44 O2 -165.8(2) . . . . ?
C19 C22 C44 O2 72.1(3) . . . . ?
C2 C22 C44 C38 71.8(4) . . . . ?
C11 C22 C44 C38 -41.9(4) . . . . ?
C19 C22 C44 C38 -164.0(3) . . . . ?
C4 C14 C45 C52 1.0(5) . . . . ?
C58 C14 C45 C52 142.7(4) . . . . ?
C4 C14 C45 C54 -142.0(3) . . . . ?
C58 C14 C45 C54 -0.3(4) . . . . ?
C68 C30 C46 C55 -137.1(4) . . . . ?
C34 C30 C46 C55 0.0(5) . . . . ?
C68 C30 C46 C31 0.8(5) . . . . ?
C34 C30 C46 C31 137.8(4) . . . . ?
C21 C31 C46 C30 -0.7(5) . . . . ?
C42 C31 C46 C30 -142.2(3) . . . . ?
C21 C31 C46 C55 141.7(3) . . . . ?
C42 C31 C46 C55 0.2(4) . . . . ?
C29 C37 C47 C66 -0.2(5) . . . . ?
C3 C37 C47 C66 -143.0(3) . . . . ?
C29 C37 C47 C61 143.6(3) . . . . ?
C3 C37 C47 C61 0.8(4) . . . . ?
O1 C26 C48 C74 10.6(5) . . . . ?
C6 C26 C48 C74 125.8(4) . . . . ?
C19 C26 C48 C74 -108.4(4) . . . . ?
O1 C26 C48 C70 -169.6(3) . . . . ?
C6 C26 C48 C70 -54.4(4) . . . . ?
C19 C26 C48 C70 71.4(4) . . . . ?
C37 C29 C50 C57 -0.6(5) . . . . ?
C17 C29 C50 C57 -143.5(3) . . . . ?
C37 C29 C50 C35 142.4(4) . . . . ?
C17 C29 C50 C35 -0.6(4) . . . . ?
C62 C35 C50 C57 0.2(5) . . . . ?
C64 C35 C50 C57 143.2(3) . . . . ?
C62 C35 C50 C29 -142.2(3) . . . . ?
C64 C35 C50 C29 0.8(4) . . . . ?
C34 C3 C51 C55 0.3(5) . . . . ?
C37 C3 C51 C55 142.5(3) . . . . ?
C34 C3 C51 C61 -142.2(3) . . . . ?
C37 C3 C51 C61 0.1(4) . . . . ?
C14 C45 C52 C28 -1.3(6) . . . . ?
C54 C45 C52 C28 136.9(4) . . . . ?
C14 C45 C52 C62 -137.3(4) . . . . ?
C54 C45 C52 C62 0.8(5) . . . . ?
C12 C28 C52 C45 0.9(5) . . . . ?
C20 C28 C52 C45 -141.6(4) . . . . ?
C12 C28 C52 C62 141.8(3) . . . . ?
C20 C28 C52 C62 -0.7(4) . . . . ?
C42 C43 C53 C23 0.1(6) . . . . ?
C55 C43 C53 C23 137.2(4) . . . . ?
C42 C43 C53 C56 -137.9(4) . . . . ?
C55 C43 C53 C56 -0.9(5) . . . . ?
C16 C23 C53 C43 -0.4(5) . . . . ?
C27 C23 C53 C43 -143.2(4) . . . . ?
C16 C23 C53 C56 142.5(3) . . . . ?
C27 C23 C53 C56 -0.3(4) . . . . ?
C60 C49 C54 C64 -0.3(5) . . . . ?
C58 C49 C54 C64 -142.4(3) . . . . ?
C60 C49 C54 C45 142.4(3) . . . . ?
C58 C49 C54 C45 0.2(4) . . . . ?
C52 C45 C54 C64 0.3(5) . . . . ?
C14 C45 C54 C64 143.2(3) . . . . ?
C52 C45 C54 C49 -142.9(3) . . . . ?
C14 C45 C54 C49 0.0(4) . . . . ?
C3 C51 C55 C46 0.3(5) . . . . ?
C61 C51 C55 C46 138.2(4) . . . . ?
C3 C51 C55 C43 -138.7(4) . . . . ?
C61 C51 C55 C43 -0.9(6) . . . . ?
C30 C46 C55 C51 -0.5(5) . . . . ?
C31 C46 C55 C51 -142.9(3) . . . . ?
C30 C46 C55 C43 142.6(3) . . . . ?
C31 C46 C55 C43 0.2(4) . . . . ?
C53 C43 C55 C51 1.1(5) . . . . ?
C42 C43 C55 C51 143.1(4) . . . . ?
C53 C43 C55 C46 -142.5(4) . . . . ?
C42 C43 C55 C46 -0.5(4) . . . . ?
C43 C53 C56 C61 0.5(5) . . . . ?
C23 C53 C56 C61 -142.4(4) . . . . ?
C43 C53 C56 C63 142.5(4) . . . . ?
C23 C53 C56 C63 -0.4(4) . . . . ?
C29 C50 C57 C34 0.2(5) . . . . ?
C35 C50 C57 C34 -138.6(4) . . . . ?
C29 C50 C57 C67 138.6(4) . . . . ?
C35 C50 C57 C67 -0.2(5) . . . . ?
C3 C34 C57 C50 -0.2(5) . . . . ?
C30 C34 C57 C50 142.8(3) . . . . ?
C3 C34 C57 C67 -142.4(3) . . . . ?
C30 C34 C57 C67 0.6(4) . . . . ?
C32 C10 C58 C14 138.6(3) . . . . ?
C5 C10 C58 C14 -0.9(5) . . . . ?
C32 C10 C58 C49 0.5(4) . . . . ?
C5 C10 C58 C49 -139.1(3) . . . . ?
C4 C14 C58 C10 -0.4(5) . . . . ?
C45 C14 C58 C10 -142.3(3) . . . . ?
C4 C14 C58 C49 142.3(3) . . . . ?
C45 C14 C58 C49 0.4(4) . . . . ?
C60 C49 C58 C10 -0.3(5) . . . . ?
C54 C49 C58 C10 142.2(3) . . . . ?
C60 C49 C58 C14 -142.8(3) . . . . ?
C54 C49 C58 C14 -0.4(4) . . . . ?
C10 C32 C59 C60 0.3(5) . . . . ?
C13 C32 C59 C60 139.2(3) . . . . ?
C10 C32 C59 C69 -138.4(3) . . . . ?
C13 C32 C59 C69 0.5(5) . . . . ?
C54 C49 C60 C59 -137.9(3) . . . . ?
C58 C49 C60 C59 0.1(5) . . . . ?
C54 C49 C60 C25 -0.1(5) . . . . ?
C58 C49 C60 C25 137.9(3) . . . . ?
C32 C59 C60 C49 -0.1(5) . . . . ?
C69 C59 C60 C49 142.6(3) . . . . ?
C32 C59 C60 C25 -142.5(3) . . . . ?
C69 C59 C60 C25 0.3(4) . . . . ?
C17 C25 C60 C49 0.4(5) . . . . ?
C66 C25 C60 C49 -143.0(3) . . . . ?
C17 C25 C60 C59 143.2(3) . . . . ?
C66 C25 C60 C59 -0.2(4) . . . . ?
C63 C56 C61 C47 -0.8(5) . . . . ?
C53 C56 C61 C47 136.9(4) . . . . ?
C63 C56 C61 C51 -138.1(4) . . . . ?
C53 C56 C61 C51 -0.3(6) . . . . ?
C66 C47 C61 C56 1.3(5) . . . . ?
C37 C47 C61 C56 -142.5(4) . . . . ?
C66 C47 C61 C51 143.1(3) . . . . ?
C37 C47 C61 C51 -0.7(4) . . . . ?
C55 C51 C61 C56 0.5(6) . . . . ?
C3 C51 C61 C56 142.4(4) . . . . ?
C55 C51 C61 C47 -141.6(4) . . . . ?
C3 C51 C61 C47 0.4(4) . . . . ?
C50 C35 C62 C36 0.3(5) . . . . ?
C64 C35 C62 C36 -138.1(4) . . . . ?
C50 C35 C62 C52 138.3(4) . . . . ?
C64 C35 C62 C52 -0.2(6) . . . . ?
C67 C36 C62 C35 -0.8(5) . . . . ?
C20 C36 C62 C35 142.6(3) . . . . ?
C67 C36 C62 C52 -143.3(3) . . . . ?
C20 C36 C62 C52 0.2(4) . . . . ?
C45 C52 C62 C35 -0.9(5) . . . . ?
C28 C52 C62 C35 -142.0(4) . . . . ?
C45 C52 C62 C36 141.5(4) . . . . ?
C28 C52 C62 C36 0.3(4) . . . . ?
C13 C27 C63 C69 1.0(5) . . . . ?
C23 C27 C63 C69 141.8(4) . . . . ?
C13 C27 C63 C56 -141.9(3) . . . . ?
C23 C27 C63 C56 -1.1(4) . . . . ?
C61 C56 C63 C69 0.1(5) . . . . ?
C53 C56 C63 C69 -142.0(3) . . . . ?
C61 C56 C63 C27 143.1(3) . . . . ?
C53 C56 C63 C27 1.0(4) . . . . ?
C49 C54 C64 C17 0.3(5) . . . . ?
C45 C54 C64 C17 -138.1(4) . . . . ?
C49 C54 C64 C35 137.1(4) . . . . ?
C45 C54 C64 C35 -1.3(5) . . . . ?
C25 C17 C64 C54 0.0(5) . . . . ?
C29 C17 C64 C54 141.8(3) . . . . ?
C25 C17 C64 C35 -141.3(3) . . . . ?
C29 C17 C64 C35 0.4(4) . . . . ?
C62 C35 C64 C54 1.3(6) . . . . ?
C50 C35 C64 C54 -141.7(4) . . . . ?
C62 C35 C64 C17 142.2(4) . . . . ?
C50 C35 C64 C17 -0.8(4) . . . . ?
C38 C41 C65 C75 0.0(6) . . . . ?
C37 C47 C66 C25 0.4(5) . . . . ?
C61 C47 C66 C25 -139.1(4) . . . . ?
C37 C47 C66 C69 138.4(4) . . . . ?
C61 C47 C66 C69 -1.1(5) . . . . ?
C17 C25 C66 C47 -0.7(5) . . . . ?
C60 C25 C66 C47 142.1(3) . . . . ?
C17 C25 C66 C69 -142.8(3) . . . . ?
C60 C25 C66 C69 0.1(4) . . . . ?
C20 C36 C67 C68 -1.0(5) . . . . ?
C62 C36 C67 C68 137.8(4) . . . . ?
C20 C36 C67 C57 -138.1(4) . . . . ?
C62 C36 C67 C57 0.8(5) . . . . ?
C50 C57 C67 C36 -0.3(5) . . . . ?
C34 C57 C67 C36 142.2(4) . . . . ?
C50 C57 C67 C68 -142.6(3) . . . . ?
C34 C57 C67 C68 0.0(4) . . . . ?
C21 C40 C68 C30 -0.6(5) . . . . ?
C39 C40 C68 C30 139.5(4) . . . . ?
C21 C40 C68 C67 -139.5(4) . . . . ?
C39 C40 C68 C67 0.7(5) . . . . ?
C46 C30 C68 C40 -0.1(5) . . . . ?
C34 C30 C68 C40 -141.8(3) . . . . ?
C46 C30 C68 C67 142.6(3) . . . . ?
C34 C30 C68 C67 0.9(4) . . . . ?
C36 C67 C68 C40 0.2(5) . . . . ?
C57 C67 C68 C40 142.2(3) . . . . ?
C36 C67 C68 C30 -142.5(3) . . . . ?
C57 C67 C68 C30 -0.5(4) . . . . ?
C27 C63 C69 C59 -0.4(5) . . . . ?
C56 C63 C69 C59 137.9(4) . . . . ?
C27 C63 C69 C66 -138.2(4) . . . . ?
C56 C63 C69 C66 0.1(5) . . . . ?
C32 C59 C69 C63 -0.3(5) . . . . ?
C60 C59 C69 C63 -142.9(3) . . . . ?
C32 C59 C69 C66 142.3(3) . . . . ?
C60 C59 C69 C66 -0.2(4) . . . . ?
C47 C66 C69 C63 0.4(5) . . . . ?
C25 C66 C69 C63 142.8(3) . . . . ?
C47 C66 C69 C59 -142.3(3) . . . . ?
C25 C66 C69 C59 0.1(4) . . . . ?
C74 C48 C70 C71 0.4(6) . . . . ?
C26 C48 C70 C71 -179.4(4) . . . . ?
C48 C70 C71 C73 -1.2(8) . . . . ?
C41 C38 C72 C76 1.1(6) . . . . ?
C44 C38 C72 C76 179.0(4) . . . . ?
C70 C71 C73 C79 1.0(8) . . . . ?
C70 C71 C73 C82 -178.1(5) . . . . ?
C70 C48 C74 C79 0.6(6) . . . . ?
C26 C48 C74 C79 -179.6(4) . . . . ?
C41 C65 C75 C76 1.7(7) . . . . ?
C41 C65 C75 C77 -177.0(5) . . . . ?
C38 C72 C76 C75 0.6(7) . . . . ?
C65 C75 C76 C72 -2.0(7) . . . . ?
C77 C75 C76 C72 176.8(5) . . . . ?
C71 C73 C79 C74 0.0(8) . . . . ?
C82 C73 C79 C74 179.1(5) . . . . ?
C48 C74 C79 C73 -0.8(8) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 -0.016 0.000 432 73 ' '
2 -0.015 0.508 0.500 427 75 ' '
3 0.270 0.872 0.256 23 2 ' '
4 0.729 0.128 0.744 23 4 ' '
_platon_squeeze_details          
;
;

_refine_diff_density_max         0.830
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.065

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_lwqet3sihp2
_database_code_depnum_ccdc_archive 'CCDC 2065088'
loop_
_audit_author_name
_audit_author_address
lwq-zdb-a
;ustc
China
;
_audit_update_record             
;
2021-02-25 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_audit_creation_date             2021-02-25
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C S2), C75 H13 O2'
_chemical_formula_sum            'C77 H13 O2 S4'
_chemical_formula_weight         1098.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         C75H14O3
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z'
4 'x+1/2, -y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 'x, -y-1/2, z'
8 '-x-1/2, y-1/2, z-1/2'

_cell_length_a                   12.49560(18)
_cell_length_b                   21.1248(5)
_cell_length_c                   16.7633(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4424.97(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5217
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.6660
_cell_measurement_theta_min      4.8860
_exptl_absorpt_coefficient_mu    2.479
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10959
_diffrn_reflns_theta_full        70.09
_diffrn_reflns_theta_max         70.09
_diffrn_reflns_theta_min         3.37
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2169
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -21.00   1.00    5.00    --  -41.05 -57.00 120.00   92
  2  ω      3.00  32.00   1.00    5.00    --   41.05 -99.00-150.00   29
  3  ω    -21.00   8.00   1.00    5.00    --   41.05 -77.00  30.00   29
  4  ω    114.00 173.00   1.00   12.00    --   99.68 125.00 -30.00   59
  5  ω    111.00 175.00   1.00   12.00    --   99.68 104.00 -84.00   64
  6  ω     99.00 171.00   1.00   12.00    --   99.68  45.00-180.00   72
  7  ω    101.00 172.00   1.00   12.00    --   99.68  45.00  90.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0610343000
_diffrn_orient_matrix_UB_12      0.0398195000
_diffrn_orient_matrix_UB_13      -0.0620496000
_diffrn_orient_matrix_UB_21      -0.0198341000
_diffrn_orient_matrix_UB_22      -0.0514778000
_diffrn_orient_matrix_UB_23      -0.0633933000
_diffrn_orient_matrix_UB_31      -0.1052577000
_diffrn_orient_matrix_UB_32      0.0328874000
_diffrn_orient_matrix_UB_33      -0.0240861000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3597
_reflns_number_total             4222
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 97-2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         4222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0636P)²+4.0408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1692
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: O2(0.5) C33(0.5) H33A(0.5) H33B(0.5) H3(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B)
3.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C37(H37), C38(H38), C40(H40), C39(H39)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.70035(11) 0.54606(7) 0.70414(10) 0.1200(5) Uani 1 1 d . . .
S2 S 0.91003(11) 0.47761(8) 0.73283(10) 0.1270(6) Uani 1 1 d . . .
O1 O -0.08173(19) 0.7500 0.52278(17) 0.0569(7) Uani 1 2 d S . .
C1 C 0.09964(18) 0.71267(15) 0.52685(14) 0.0473(7) Uani 1 1 d . . .
C5 C 0.3896(3) 0.7500 0.6976(2) 0.0530(10) Uani 1 2 d S . .
C18 C 0.1451(2) 0.68279(17) 0.45173(16) 0.0564(8) Uani 1 1 d . . .
C4 C 0.3274(2) 0.69529(16) 0.68004(16) 0.0527(7) Uani 1 1 d . . .
C36 C -0.0996(2) 0.64677(14) 0.41856(18) 0.0529(7) Uani 1 1 d . . .
H36 H -0.0909 0.6856 0.3931 0.064 Uiso 1 1 calc R . .
C35 C -0.0668(2) 0.64015(16) 0.49615(19) 0.0581(8) Uani 1 1 d . . .
C34 C -0.0220(2) 0.69482(17) 0.54294(17) 0.0556(8) Uani 1 1 d . . .
C17 C 0.16375(19) 0.71483(18) 0.38212(15) 0.0640(9) Uani 1 1 d . . .
C19 C 0.2289(2) 0.62885(15) 0.55558(19) 0.0563(7) Uani 1 1 d . . .
C21 C 0.3764(2) 0.64255(16) 0.6495(2) 0.0617(8) Uani 1 1 d . . .
C32 C 0.2102(2) 0.62949(16) 0.4708(2) 0.0638(9) Uani 1 1 d . . .
C10 C 0.67120(19) 0.71720(18) 0.45519(19) 0.0632(9) Uani 1 1 d . . .
C20 C 0.3261(3) 0.60809(15) 0.5850(2) 0.0633(8) Uani 1 1 d . . .
C6 C 0.5005(3) 0.7500 0.6855(2) 0.0610(12) Uani 1 2 d S . .
C3 C 0.2187(2) 0.71542(16) 0.65597(19) 0.0583(8) Uani 1 1 d . . .
C7 C 0.5519(2) 0.69516(18) 0.65272(18) 0.0631(9) Uani 1 1 d . . .
C8 C 0.6346(2) 0.71571(18) 0.59868(18) 0.0638(9) Uani 1 1 d . . .
C9 C 0.6529(2) 0.68294(18) 0.5280(2) 0.0639(9) Uani 1 1 d . . .
C22 C 0.4908(3) 0.64245(18) 0.6348(2) 0.0670(9) Uani 1 1 d . . .
C11 C 0.6204(2) 0.6828(2) 0.3909(2) 0.0688(10) Uani 1 1 d . . .
C16 C 0.2470(2) 0.6939(2) 0.32818(17) 0.0735(12) Uani 1 1 d . . .
C12 C 0.5720(2) 0.7157(2) 0.32899(17) 0.0717(11) Uani 1 1 d . . .
C29 C 0.2884(3) 0.60739(18) 0.4186(2) 0.0725(10) Uani 1 1 d . . .
C15 C 0.2973(3) 0.7500 0.2946(2) 0.0787(18) Uani 1 2 d S . .
C25 C 0.5898(2) 0.62734(18) 0.5094(2) 0.0702(10) Uani 1 1 d . . .
C23 C 0.5104(3) 0.60778(16) 0.5616(2) 0.0697(9) Uani 1 1 d . . .
C13 C 0.4696(2) 0.6945(2) 0.29806(18) 0.0774(12) Uani 1 1 d . . .
C24 C 0.4083(3) 0.58633(16) 0.5311(3) 0.0720(10) Uani 1 1 d . . .
C14 C 0.4074(3) 0.7500 0.2794(2) 0.0768(17) Uani 1 2 d S . .
C30 C 0.3074(3) 0.6404(2) 0.3457(2) 0.0785(12) Uani 1 1 d . . .
C26 C 0.5700(3) 0.62723(19) 0.4238(2) 0.0731(10) Uani 1 1 d . . .
C31 C 0.4216(3) 0.6410(2) 0.3304(2) 0.0799(12) Uani 1 1 d . . .
C28 C 0.3899(3) 0.58571(17) 0.4493(3) 0.0770(11) Uani 1 1 d . . .
C37 C -0.1452(3) 0.59718(17) 0.3775(2) 0.0714(9) Uani 1 1 d . . .
H37 H -0.1668 0.6030 0.3250 0.086 Uiso 1 1 calc R . .
C27 C 0.4722(3) 0.60664(19) 0.3951(2) 0.0768(11) Uani 1 1 d . . .
C2 C 0.1666(2) 0.6796(2) 0.5931(2) 0.0729(10) Uani 1 1 d . . .
C41 C 0.8053(3) 0.51188(17) 0.7189(2) 0.0752(10) Uani 1 1 d . . .
O2 O 0.0744(3) 0.6341(2) 0.6408(2) 0.0534(10) Uani 0.50 1 d P . .
C38 C -0.1587(4) 0.5406(2) 0.4123(4) 0.1077(17) Uani 1 1 d . . .
H38 H -0.1891 0.5071 0.3844 0.129 Uiso 1 1 calc R . .
C40 C -0.0795(4) 0.5821(3) 0.5318(4) 0.129(2) Uani 1 1 d . . .
H40 H -0.0564 0.5756 0.5839 0.155 Uiso 1 1 calc R . .
C39 C -0.1270(5) 0.5333(3) 0.4896(5) 0.163(3) Uani 1 1 d . . .
H39 H -0.1376 0.4946 0.5146 0.195 Uiso 1 1 calc R . .
C33 C -0.0223(4) 0.6705(3) 0.6287(3) 0.0518(14) Uani 0.50 1 d P . .
H33A H -0.0246 0.7058 0.6657 0.062 Uiso 0.50 1 calc PR . .
H33B H -0.0847 0.6441 0.6378 0.062 Uiso 0.50 1 calc PR . .
H3 H 0.168(5) 0.710(3) 0.712(4) 0.055(16) Uiso 0.50 1 d P . .


_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 C41 1.518(4) . ?
S2 C41 1.513(4) . ?
O1 C34 1.425(3) . ?
O1 C34 1.425(3) 7_575 ?
C1 C1 1.577(6) 7_575 ?
C1 C18 1.519(4) . ?
C1 C34 1.589(3) . ?
C1 C2 1.556(4) . ?
C5 C4 1.423(4) 7_575 ?
C5 C4 1.423(4) . ?
C5 C6 1.400(6) . ?
C18 C17 1.369(4) . ?
C18 C32 1.425(5) . ?
C4 C21 1.371(5) . ?
C4 C3 1.479(4) . ?
C36 H36 0.9300 . ?
C36 C35 1.371(4) . ?
C36 C37 1.377(5) . ?
C35 C34 1.505(5) . ?
C35 C40 1.374(5) . ?
C34 C33 1.527(6) . ?
C17 C17 1.486(8) 7_575 ?
C17 C16 1.448(4) . ?
C19 C32 1.441(5) . ?
C19 C20 1.382(4) . ?
C19 C2 1.466(4) . ?
C21 C20 1.447(5) . ?
C21 C22 1.451(4) . ?
C32 C29 1.393(4) . ?
C10 C10 1.386(7) 7_575 ?
C10 C9 1.438(5) . ?
C10 C11 1.446(5) . ?
C20 C24 1.443(5) . ?
C6 C7 1.435(4) . ?
C6 C7 1.435(4) 7_575 ?
C3 C3 1.461(7) 7_575 ?
C3 C2 1.452(4) . ?
C3 H3 1.13(6) . ?
C7 C8 1.441(4) . ?
C7 C22 1.383(5) . ?
C8 C8 1.449(7) 7_575 ?
C8 C9 1.391(5) . ?
C9 C25 1.449(5) . ?
C22 C23 1.450(5) . ?
C11 C12 1.388(5) . ?
C11 C26 1.443(6) . ?
C16 C15 1.455(5) . ?
C16 C30 1.389(6) . ?
C12 C12 1.449(8) 7_575 ?
C12 C13 1.452(4) . ?
C29 C30 1.427(6) . ?
C29 C28 1.443(5) . ?
C15 C16 1.455(5) 7_575 ?
C15 C14 1.399(6) . ?
C25 C23 1.385(5) . ?
C25 C26 1.456(5) . ?
C23 C24 1.447(5) . ?
C13 C14 1.441(5) . ?
C13 C31 1.390(6) . ?
C24 C28 1.391(6) . ?
C14 C13 1.441(5) 7_575 ?
C30 C31 1.450(5) . ?
C26 C27 1.383(5) . ?
C31 C27 1.450(6) . ?
C28 C27 1.441(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.340(6) . ?
C2 O2 1.700(5) . ?
O2 C33 1.447(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.364(9) . ?
C40 H40 0.9300 . ?
C40 C39 1.383(9) . ?
C39 H39 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?

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
C34 O1 C34 109.8(3) 7_575 . ?
C1 C1 C34 103.73(17) 7_575 . ?
C18 C1 C1 114.56(18) . 7_575 ?
C18 C1 C34 113.6(2) . . ?
C18 C1 C2 101.8(2) . . ?
C2 C1 C1 116.67(18) . 7_575 ?
C2 C1 C34 106.7(2) . . ?
C4 C5 C4 108.6(3) . 7_575 ?
C6 C5 C4 120.7(2) . 7_575 ?
C6 C5 C4 120.7(2) . . ?
C17 C18 C1 124.4(3) . . ?
C17 C18 C32 119.0(3) . . ?
C32 C18 C1 110.9(3) . . ?
C5 C4 C3 108.9(3) . . ?
C21 C4 C5 119.6(3) . . ?
C21 C4 C3 122.8(3) . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.3(3) . . ?
C37 C36 H36 119.3 . . ?
C36 C35 C34 121.8(3) . . ?
C36 C35 C40 118.0(4) . . ?
C40 C35 C34 120.1(4) . . ?
O1 C34 C1 105.5(2) . . ?
O1 C34 C35 108.0(2) . . ?
O1 C34 C33 119.8(3) . . ?
C35 C34 C1 116.7(2) . . ?
C35 C34 C33 103.4(3) . . ?
C33 C34 C1 104.0(3) . . ?
C18 C17 C17 119.6(2) . 7_575 ?
C18 C17 C16 120.2(3) . . ?
C16 C17 C17 107.8(2) . 7_575 ?
C32 C19 C2 109.3(3) . . ?
C20 C19 C32 119.8(3) . . ?
C20 C19 C2 123.1(3) . . ?
C4 C21 C20 119.6(3) . . ?
C4 C21 C22 120.3(3) . . ?
C20 C21 C22 107.5(3) . . ?
C18 C32 C19 108.7(3) . . ?
C29 C32 C18 121.6(3) . . ?
C29 C32 C19 120.2(3) . . ?
C10 C10 C9 120.2(2) 7_575 . ?
C10 C10 C11 120.2(2) 7_575 . ?
C9 C10 C11 108.1(3) . . ?
C19 C20 C21 119.2(3) . . ?
C19 C20 C24 120.3(3) . . ?
C24 C20 C21 108.5(3) . . ?
C5 C6 C7 119.9(2) . . ?
C5 C6 C7 119.9(2) . 7_575 ?
C7 C6 C7 107.7(4) . 7_575 ?
C4 C3 H3 105(3) . . ?
C3 C3 C4 106.71(18) 7_575 . ?
C3 C3 H3 96(3) 7_575 . ?
C2 C3 C4 117.4(3) . . ?
C2 C3 C3 121.4(2) . 7_575 ?
C2 C3 H3 107(3) . . ?
C6 C7 C8 108.6(3) . . ?
C22 C7 C6 119.1(3) . . ?
C22 C7 C8 120.1(3) . . ?
C7 C8 C8 107.5(2) . 7_575 ?
C9 C8 C7 120.2(3) . . ?
C9 C8 C8 119.8(2) . 7_575 ?
C10 C9 C25 108.2(3) . . ?
C8 C9 C10 119.9(3) . . ?
C8 C9 C25 119.9(3) . . ?
C7 C22 C21 120.4(3) . . ?
C7 C22 C23 119.8(3) . . ?
C23 C22 C21 108.1(3) . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 C26 120.2(3) . . ?
C26 C11 C10 108.4(3) . . ?
C17 C16 C15 107.6(4) . . ?
C30 C16 C17 120.5(3) . . ?
C30 C16 C15 120.7(3) . . ?
C11 C12 C12 120.0(2) . 7_575 ?
C11 C12 C13 119.8(4) . . ?
C12 C12 C13 108.0(3) 7_575 . ?
C32 C29 C30 119.4(4) . . ?
C32 C29 C28 119.9(3) . . ?
C30 C29 C28 108.4(3) . . ?
C16 C15 C16 109.2(4) 7_575 . ?
C14 C15 C16 119.7(2) . . ?
C14 C15 C16 119.7(2) . 7_575 ?
C9 C25 C26 107.8(3) . . ?
C23 C25 C9 119.7(3) . . ?
C23 C25 C26 120.0(3) . . ?
C25 C23 C22 120.3(4) . . ?
C25 C23 C24 120.2(4) . . ?
C24 C23 C22 107.9(3) . . ?
C14 C13 C12 107.6(4) . . ?
C31 C13 C12 119.5(4) . . ?
C31 C13 C14 120.9(3) . . ?
C20 C24 C23 107.9(3) . . ?
C28 C24 C20 120.1(3) . . ?
C28 C24 C23 119.8(4) . . ?
C15 C14 C13 119.4(2) . . ?
C15 C14 C13 119.4(2) . 7_575 ?
C13 C14 C13 108.9(4) 7_575 . ?
C16 C30 C29 119.2(3) . . ?
C16 C30 C31 119.4(4) . . ?
C29 C30 C31 108.6(4) . . ?
C11 C26 C25 107.5(3) . . ?
C27 C26 C11 120.6(4) . . ?
C27 C26 C25 119.6(4) . . ?
C13 C31 C30 120.0(4) . . ?
C13 C31 C27 120.7(3) . . ?
C27 C31 C30 107.0(4) . . ?
C24 C28 C29 119.6(3) . . ?
C24 C28 C27 120.0(3) . . ?
C27 C28 C29 107.7(4) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.9(4) . . ?
C38 C37 H37 119.6 . . ?
C26 C27 C31 119.2(4) . . ?
C26 C27 C28 120.5(4) . . ?
C28 C27 C31 108.3(3) . . ?
C1 C2 O2 103.0(2) . . ?
C19 C2 C1 107.9(3) . . ?
C19 C2 O2 98.5(3) . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 C19 117.0(3) . . ?
C3 C2 O2 104.9(3) . . ?
S2 C41 S1 179.5(3) . . ?
C33 O2 C2 101.5(3) . . ?
C37 C38 H38 120.7 . . ?
C37 C38 C39 118.5(5) . . ?
C39 C38 H38 120.7 . . ?
C35 C40 H40 120.3 . . ?
C35 C40 C39 119.4(5) . . ?
C39 C40 H40 120.3 . . ?
C38 C39 C40 121.8(4) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
C34 C33 H33A 110.1 . . ?
C34 C33 H33B 110.1 . . ?
O2 C33 C34 108.0(3) . . ?
O2 C33 H33A 110.1 . . ?
O2 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C34 C33 O2 -155.7(3) . . . . ?
C1 C1 C18 C17 -13.7(3) 7_575 . . . ?
C1 C1 C18 C32 139.06(18) 7_575 . . . ?
C1 C1 C34 O1 19.7(2) 7_575 . . . ?
C1 C1 C34 C35 139.6(2) 7_575 . . . ?
C1 C1 C34 C33 -107.2(3) 7_575 . . . ?
C1 C1 C2 C19 -134.2(2) 7_575 . . . ?
C1 C1 C2 C3 5.3(4) 7_575 . . . ?
C1 C1 C2 O2 122.3(2) 7_575 . . . ?
C1 C18 C17 C17 14.3(3) . . . 7_575 ?
C1 C18 C17 C16 152.0(3) . . . . ?
C1 C18 C32 C19 -11.3(3) . . . . ?
C1 C18 C32 C29 -157.7(3) . . . . ?
C1 C34 C33 O2 -38.3(5) . . . . ?
C1 C2 O2 C33 -29.3(4) . . . . ?
C5 C4 C21 C20 -137.3(3) . . . . ?
C5 C4 C21 C22 -0.2(4) . . . . ?
C5 C4 C3 C3 2.6(3) . . . 7_575 ?
C5 C4 C3 C2 142.7(3) . . . . ?
C5 C6 C7 C8 141.3(3) . . . . ?
C5 C6 C7 C22 -1.2(5) . . . . ?
C18 C1 C34 O1 -105.3(3) . . . . ?
C18 C1 C34 C35 14.6(4) . . . . ?
C18 C1 C34 C33 127.8(4) . . . . ?
C18 C1 C2 C19 -8.8(3) . . . . ?
C18 C1 C2 C3 130.8(3) . . . . ?
C18 C1 C2 O2 -112.3(3) . . . . ?
C18 C17 C16 C15 -142.6(3) . . . . ?
C18 C17 C16 C30 1.2(4) . . . . ?
C18 C32 C29 C30 2.8(4) . . . . ?
C18 C32 C29 C28 140.6(3) . . . . ?
C4 C5 C4 C21 144.3(2) 7_575 . . . ?
C4 C5 C4 C3 -4.2(4) 7_575 . . . ?
C4 C5 C6 C7 -2.1(5) 7_575 . . 7_575 ?
C4 C5 C6 C7 139.5(3) . . . 7_575 ?
C4 C5 C6 C7 2.1(5) . . . . ?
C4 C5 C6 C7 -139.5(3) 7_575 . . . ?
C4 C21 C20 C19 -0.4(4) . . . . ?
C4 C21 C20 C24 142.5(3) . . . . ?
C4 C21 C22 C7 1.1(5) . . . . ?
C4 C21 C22 C23 -141.9(3) . . . . ?
C4 C3 C2 C1 -139.7(3) . . . . ?
C4 C3 C2 C19 -3.5(5) . . . . ?
C4 C3 C2 O2 104.4(3) . . . . ?
C36 C35 C34 O1 39.0(3) . . . . ?
C36 C35 C34 C1 -79.6(3) . . . . ?
C36 C35 C34 C33 166.9(3) . . . . ?
C36 C35 C40 C39 -1.8(8) . . . . ?
C36 C37 C38 C39 0.4(7) . . . . ?
C35 C36 C37 C38 -0.1(5) . . . . ?
C35 C34 C33 O2 84.1(4) . . . . ?
C35 C40 C39 C38 2.2(10) . . . . ?
C34 O1 C34 C1 -34.7(4) 7_575 . . . ?
C34 O1 C34 C35 -160.25(18) 7_575 . . . ?
C34 O1 C34 C33 81.9(4) 7_575 . . . ?
C34 C1 C18 C17 105.3(3) . . . . ?
C34 C1 C18 C32 -102.0(3) . . . . ?
C34 C1 C2 C19 110.5(3) . . . . ?
C34 C1 C2 C3 -110.0(3) . . . . ?
C34 C1 C2 O2 6.9(3) . . . . ?
C34 C35 C40 C39 176.0(5) . . . . ?
C17 C18 C32 C19 143.1(3) . . . . ?
C17 C18 C32 C29 -3.3(4) . . . . ?
C17 C17 C16 C15 -0.5(3) 7_575 . . . ?
C17 C17 C16 C30 143.3(3) 7_575 . . . ?
C17 C16 C15 C16 0.9(4) . . . 7_575 ?
C17 C16 C15 C14 144.1(3) . . . . ?
C17 C16 C30 C29 -1.7(5) . . . . ?
C17 C16 C30 C31 -138.9(3) . . . . ?
C19 C32 C29 C30 -139.9(3) . . . . ?
C19 C32 C29 C28 -2.0(5) . . . . ?
C19 C20 C24 C23 141.8(3) . . . . ?
C19 C20 C24 C28 -0.5(5) . . . . ?
C19 C2 O2 C33 -140.0(3) . . . . ?
C21 C4 C3 C3 -144.7(2) . . . 7_575 ?
C21 C4 C3 C2 -4.5(5) . . . . ?
C21 C20 C24 C23 -0.6(4) . . . . ?
C21 C20 C24 C28 -142.9(3) . . . . ?
C21 C22 C23 C25 143.0(3) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C32 C18 C17 C17 -136.4(2) . . . 7_575 ?
C32 C18 C17 C16 1.2(4) . . . . ?
C32 C19 C20 C21 137.7(3) . . . . ?
C32 C19 C20 C24 -0.7(5) . . . . ?
C32 C19 C2 C1 2.7(4) . . . . ?
C32 C19 C2 C3 -139.0(3) . . . . ?
C32 C19 C2 O2 109.4(3) . . . . ?
C32 C29 C30 C16 -0.3(5) . . . . ?
C32 C29 C30 C31 141.1(3) . . . . ?
C32 C29 C28 C24 0.8(5) . . . . ?
C32 C29 C28 C27 -141.0(3) . . . . ?
C10 C10 C9 C8 0.3(3) 7_575 . . . ?
C10 C10 C9 C25 142.80(18) 7_575 . . . ?
C10 C10 C11 C12 0.3(3) 7_575 . . . ?
C10 C10 C11 C26 -143.02(19) 7_575 . . . ?
C10 C9 C25 C23 -141.5(3) . . . . ?
C10 C9 C25 C26 0.5(3) . . . . ?
C10 C11 C12 C12 -0.3(3) . . . 7_575 ?
C10 C11 C12 C13 -138.1(3) . . . . ?
C10 C11 C26 C25 0.0(3) . . . . ?
C10 C11 C26 C27 142.0(3) . . . . ?
C20 C19 C32 C18 -144.9(3) . . . . ?
C20 C19 C32 C29 2.0(5) . . . . ?
C20 C19 C2 C1 151.6(3) . . . . ?
C20 C19 C2 C3 9.9(5) . . . . ?
C20 C19 C2 O2 -101.7(3) . . . . ?
C20 C21 C22 C7 142.8(3) . . . . ?
C20 C21 C22 C23 -0.2(4) . . . . ?
C20 C24 C28 C29 0.5(5) . . . . ?
C20 C24 C28 C27 137.7(4) . . . . ?
C6 C5 C4 C21 -1.4(5) . . . . ?
C6 C5 C4 C3 -149.9(3) . . . . ?
C6 C7 C8 C8 0.4(3) . . . 7_575 ?
C6 C7 C8 C9 -141.6(3) . . . . ?
C6 C7 C22 C21 -0.4(5) . . . . ?
C6 C7 C22 C23 138.3(3) . . . . ?
C3 C4 C21 C20 6.6(4) . . . . ?
C3 C4 C21 C22 143.8(3) . . . . ?
C3 C3 C2 C1 -5.6(4) 7_575 . . . ?
C3 C3 C2 C19 130.6(3) 7_575 . . . ?
C3 C3 C2 O2 -121.6(2) 7_575 . . . ?
C3 C2 O2 C33 99.0(4) . . . . ?
C7 C6 C7 C8 -0.7(4) 7_575 . . . ?
C7 C6 C7 C22 -143.1(3) 7_575 . . . ?
C7 C8 C9 C10 137.1(3) . . . . ?
C7 C8 C9 C25 -1.1(4) . . . . ?
C7 C22 C23 C25 -0.2(4) . . . . ?
C7 C22 C23 C24 -143.4(3) . . . . ?
C8 C7 C22 C21 -138.5(3) . . . . ?
C8 C7 C22 C23 0.2(4) . . . . ?
C8 C8 C9 C10 -0.3(3) 7_575 . . . ?
C8 C8 C9 C25 -138.5(2) 7_575 . . . ?
C8 C9 C25 C23 1.1(5) . . . . ?
C8 C9 C25 C26 143.0(3) . . . . ?
C9 C10 C11 C12 143.6(3) . . . . ?
C9 C10 C11 C26 0.3(3) . . . . ?
C9 C25 C23 C22 -0.4(5) . . . . ?
C9 C25 C23 C24 138.3(3) . . . . ?
C9 C25 C26 C11 -0.3(3) . . . . ?
C9 C25 C26 C27 -142.8(3) . . . . ?
C22 C21 C20 C19 -142.4(3) . . . . ?
C22 C21 C20 C24 0.5(4) . . . . ?
C22 C7 C8 C8 142.4(2) . . . 7_575 ?
C22 C7 C8 C9 0.4(4) . . . . ?
C22 C23 C24 C20 0.4(4) . . . . ?
C22 C23 C24 C28 142.9(3) . . . . ?
C11 C10 C9 C8 -143.0(3) . . . . ?
C11 C10 C9 C25 -0.5(3) . . . . ?
C11 C12 C13 C14 142.3(3) . . . . ?
C11 C12 C13 C31 -0.7(5) . . . . ?
C11 C26 C27 C31 1.1(4) . . . . ?
C11 C26 C27 C28 -137.2(4) . . . . ?
C16 C15 C14 C13 -0.7(5) . . . . ?
C16 C15 C14 C13 -138.7(3) . . . 7_575 ?
C16 C15 C14 C13 0.7(5) 7_575 . . 7_575 ?
C16 C15 C14 C13 138.7(3) 7_575 . . . ?
C16 C30 C31 C13 -0.4(5) . . . . ?
C16 C30 C31 C27 142.1(3) . . . . ?
C12 C11 C26 C25 -143.1(3) . . . . ?
C12 C11 C26 C27 -1.1(5) . . . . ?
C12 C12 C13 C14 -0.1(3) 7_575 . . . ?
C12 C12 C13 C31 -143.1(3) 7_575 . . . ?
C12 C13 C14 C15 -141.9(3) . . . . ?
C12 C13 C14 C13 0.1(4) . . . 7_575 ?
C12 C13 C31 C30 138.1(3) . . . . ?
C12 C13 C31 C27 0.7(5) . . . . ?
C29 C30 C31 C13 -141.7(3) . . . . ?
C29 C30 C31 C27 0.8(4) . . . . ?
C29 C28 C27 C26 141.9(4) . . . . ?
C29 C28 C27 C31 -0.4(4) . . . . ?
C15 C16 C30 C29 137.4(3) . . . . ?
C15 C16 C30 C31 0.2(4) . . . . ?
C25 C23 C24 C20 -142.8(3) . . . . ?
C25 C23 C24 C28 -0.3(5) . . . . ?
C25 C26 C27 C31 138.7(4) . . . . ?
C25 C26 C27 C28 0.4(6) . . . . ?
C23 C25 C26 C11 141.5(3) . . . . ?
C23 C25 C26 C27 -1.0(5) . . . . ?
C23 C24 C28 C29 -137.4(4) . . . . ?
C23 C24 C28 C27 -0.3(5) . . . . ?
C13 C31 C27 C26 -0.9(5) . . . . ?
C13 C31 C27 C28 141.9(3) . . . . ?
C24 C28 C27 C26 0.2(5) . . . . ?
C24 C28 C27 C31 -142.1(3) . . . . ?
C14 C13 C31 C30 0.1(5) . . . . ?
C14 C13 C31 C27 -137.3(3) . . . . ?
C30 C16 C15 C16 -142.8(3) . . . 7_575 ?
C30 C16 C15 C14 0.4(5) . . . . ?
C30 C29 C28 C24 142.7(3) . . . . ?
C30 C29 C28 C27 0.9(4) . . . . ?
C30 C31 C27 C26 -143.1(3) . . . . ?
C30 C31 C27 C28 -0.3(4) . . . . ?
C26 C11 C12 C12 138.7(2) . . . 7_575 ?
C26 C11 C12 C13 0.9(4) . . . . ?
C26 C25 C23 C22 -137.8(3) . . . . ?
C26 C25 C23 C24 0.9(5) . . . . ?
C31 C13 C14 C15 0.5(5) . . . . ?
C31 C13 C14 C13 142.4(3) . . . 7_575 ?
C28 C29 C30 C16 -142.4(3) . . . . ?
C28 C29 C30 C31 -1.1(4) . . . . ?
C37 C36 C35 C34 -176.9(3) . . . . ?
C37 C36 C35 C40 0.8(5) . . . . ?
C37 C38 C39 C40 -1.5(10) . . . . ?
C2 C1 C18 C17 -140.5(3) . . . . ?
C2 C1 C18 C32 12.2(3) . . . . ?
C2 C1 C34 O1 143.5(3) . . . . ?
C2 C1 C34 C35 -96.6(3) . . . . ?
C2 C1 C34 C33 16.5(4) . . . . ?
C2 C19 C32 C18 5.1(3) . . . . ?
C2 C19 C32 C29 152.1(3) . . . . ?
C2 C19 C20 C21 -8.1(5) . . . . ?
C2 C19 C20 C24 -146.5(3) . . . . ?
C2 O2 C33 C34 41.6(5) . . . . ?
C40 C35 C34 O1 -138.7(4) . . . . ?
C40 C35 C34 C1 102.8(4) . . . . ?
C40 C35 C34 C33 -10.7(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.610
_oxdiff_exptl_absorpt_empirical_full_min 0.700
