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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CM2P4P
_database_code_depnum_ccdc_archive 'CCDC 2106516'
loop_
_audit_author_name
_audit_author_address
'Tan Yuanzhi'
;Xiamen University
China
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-07-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '4(C S2), 4(C36 H24)'
_chemical_formula_sum            'C148 H96 S8'
_chemical_formula_weight         2130.72
_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'
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      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_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   21.2609(8)
_cell_length_b                   17.4543(8)
_cell_length_c                   7.0890(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2630.69(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5884
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      31.0950
_cell_measurement_theta_min      3.0050
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13166
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.184
_diffrn_reflns_theta_min         3.020
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  12.00   0.50    5.00    --  -13.14 -99.00   0.00   76
  2  ω    -24.00  21.00   0.50    5.00    --  -13.14 -99.00-180.00   90
  3  ω    -26.00  25.00   0.50    5.00    --   14.55 -46.00 -84.00  102
  4  ω     12.00  62.00   0.50    5.00    --  -13.14  46.00  65.00  100
  5  ω     34.00  60.00   0.50    5.00    --  -13.14  57.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0163524000
_diffrn_orient_matrix_UB_12      -0.0270102000
_diffrn_orient_matrix_UB_13      -0.0565809000
_diffrn_orient_matrix_UB_21      0.0279021000
_diffrn_orient_matrix_UB_22      0.0219584000
_diffrn_orient_matrix_UB_23      0.0092025000
_diffrn_orient_matrix_UB_31      0.0081608000
_diffrn_orient_matrix_UB_32      -0.0209930000
_diffrn_orient_matrix_UB_33      0.0819964000
_diffrn_oxdiff_digest_frames     
;
01cc75c74dab46f2aeb47334554ed146d60002763e2
;
_diffrn_oxdiff_digest_hkl        
;
01d4b32e6af931974e2fd13bc3b5923bcfc626
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2459
_reflns_number_total             3608
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.101
_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)+(0.0596P)²+0.2164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1265
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C006(H006), C008(H008), C00A(H00A), C00C(H00C), C00D(H00D),
 C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J),
 C00K(H00K), C00L(H00L)
;
_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
S001 S 0.40147(2) 0.7500 -0.20385(9) 0.03746(17) Uani 1 2 d S T P . .
S002 S 0.34786(3) 0.7500 0.20129(9) 0.03902(17) Uani 1 2 d S T P . .
C003 C 0.34479(5) 0.54526(7) 0.54685(16) 0.0156(2) Uani 1 1 d . . . . .
C004 C 0.53245(5) 0.67948(7) 0.12902(16) 0.0157(2) Uani 1 1 d . . . . .
C005 C 0.29162(5) 0.57586(7) 0.45699(16) 0.0167(2) Uani 1 1 d . . . . .
H005 H 0.2884 0.5735 0.3235 0.020 Uiso 1 1 calc R . . . .
C006 C 0.52017(7) 0.7500 0.2152(2) 0.0156(3) Uani 1 2 d S T P . .
H006 H 0.5026 0.7500 0.3385 0.019 Uiso 1 2 calc RS T P . .
C007 C 0.24755(5) 0.61394(7) 0.75733(16) 0.0156(3) Uani 1 1 d . . . . .
C008 C 0.56096(5) 0.68014(7) -0.04823(16) 0.0184(3) Uani 1 1 d . . . . .
H008 H 0.5703 0.6334 -0.1109 0.022 Uiso 1 1 calc R . . . .
C009 C 0.40509(5) 0.54576(6) 0.44054(16) 0.0154(2) Uani 1 1 d . . . . .
C00A C 0.40865(5) 0.53515(7) 0.24556(17) 0.0166(3) Uani 1 1 d . . . . .
H00A H 0.3781 0.5044 0.1837 0.020 Uiso 1 1 calc R . . . .
C00B C 0.50246(5) 0.61388(6) 0.22943(16) 0.0153(3) Uani 1 1 d . . . . .
C00C C 0.45758(5) 0.57831(7) 0.53019(16) 0.0161(2) Uani 1 1 d . . . . .
H00C H 0.4603 0.5775 0.6639 0.019 Uiso 1 1 calc R . . . .
C00D C 0.34211(5) 0.53670(7) 0.74272(16) 0.0167(3) Uani 1 1 d . . . . .
H00D H 0.3732 0.5070 0.8053 0.020 Uiso 1 1 calc R . . . .
C00E C 0.50531(5) 0.61151(7) 0.42649(16) 0.0166(2) Uani 1 1 d . . . . .
H00E H 0.5405 0.6330 0.4897 0.020 Uiso 1 1 calc R . . . .
C00F C 0.57569(8) 0.7500 -0.1324(2) 0.0197(4) Uani 1 2 d S T P . .
H00F H 0.5965 0.7500 -0.2510 0.024 Uiso 1 2 calc RS T P . .
C00G C 0.29442(5) 0.57117(7) 0.84705(16) 0.0166(3) Uani 1 1 d . . . . .
H00G H 0.2937 0.5656 0.9803 0.020 Uiso 1 1 calc R . . . .
C00H C 0.22943(7) 0.7500 0.7704(2) 0.0155(3) Uani 1 2 d S T P . .
H00H H 0.2470 0.7500 0.6472 0.019 Uiso 1 2 calc RS T P . .
C00I C 0.18802(5) 0.68009(7) 1.03281(16) 0.0182(3) Uani 1 1 d . . . . .
H00I H 0.1787 0.6333 1.0951 0.022 Uiso 1 1 calc R . . . .
C00J C 0.17275(8) 0.7500 1.1168(2) 0.0194(4) Uani 1 2 d S T P . .
H00J H 0.1513 0.7500 1.2344 0.023 Uiso 1 2 calc RS T P . .
C00K C 0.45663(5) 0.56917(7) 0.14063(16) 0.0168(2) Uani 1 1 d . . . . .
H00K H 0.4582 0.5619 0.0079 0.020 Uiso 1 1 calc R . . . .
C00L C 0.24367(5) 0.60962(7) 0.56088(16) 0.0170(2) Uani 1 1 d . . . . .
H00L H 0.2079 0.6299 0.4978 0.020 Uiso 1 1 calc R . . . .
C00M C 0.21722(5) 0.67967(7) 0.85592(16) 0.0159(3) Uani 1 1 d . . . . .
C00N C 0.37434(8) 0.7500 -0.0012(3) 0.0317(5) Uani 1 2 d S T 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
S001 C00N 1.548(2) . ?
S002 C00N 1.542(2) . ?
C003 C005 1.4031(16) . ?
C003 C009 1.4872(16) . ?
C003 C00D 1.3976(16) . ?
C004 C006 1.3987(14) . ?
C004 C008 1.3952(16) . ?
C004 C00B 1.4914(16) . ?
C005 H005 0.9500 . ?
C005 C00L 1.3889(16) . ?
C006 C004 1.3987(14) 7_575 ?
C006 H006 0.9500 . ?
C007 C00G 1.3981(16) . ?
C007 C00L 1.3971(17) . ?
C007 C00M 1.4902(16) . ?
C008 H008 0.9500 . ?
C008 C00F 1.3932(14) . ?
C009 C00A 1.3967(17) . ?
C009 C00C 1.4043(16) . ?
C00A H00A 0.9500 . ?
C00A C00K 1.3952(16) . ?
C00B C00E 1.3989(17) . ?
C00B C00K 1.3981(16) . ?
C00C H00C 0.9500 . ?
C00C C00E 1.3807(16) . ?
C00D H00D 0.9500 . ?
C00D C00G 1.3918(16) . ?
C00E H00E 0.9500 . ?
C00F C008 1.3933(14) 7_575 ?
C00F H00F 0.9500 . ?
C00G H00G 0.9500 . ?
C00H H00H 0.9500 . ?
C00H C00M 1.3935(14) 7_575 ?
C00H C00M 1.3935(14) . ?
C00I H00I 0.9500 . ?
C00I C00J 1.3960(14) . ?
C00I C00M 1.3992(15) . ?
C00J C00I 1.3959(14) 7_575 ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00L H00L 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
C005 C003 C009 117.52(11) . . ?
C00D C003 C005 117.32(10) . . ?
C00D C003 C009 122.62(10) . . ?
C006 C004 C00B 112.79(10) . . ?
C008 C004 C006 117.86(11) . . ?
C008 C004 C00B 128.45(11) . . ?
C003 C005 H005 119.6 . . ?
C00L C005 C003 120.80(11) . . ?
C00L C005 H005 119.6 . . ?
C004 C006 C004 123.28(15) 7_575 . ?
C004 C006 H006 118.4 7_575 . ?
C004 C006 H006 118.4 . . ?
C00G C007 C00M 120.41(10) . . ?
C00L C007 C00G 117.82(10) . . ?
C00L C007 C00M 118.91(10) . . ?
C004 C008 H008 120.3 . . ?
C00F C008 C004 119.38(11) . . ?
C00F C008 H008 120.3 . . ?
C00A C009 C003 123.19(10) . . ?
C00A C009 C00C 117.29(10) . . ?
C00C C009 C003 117.27(11) . . ?
C009 C00A H00A 119.6 . . ?
C00K C00A C009 120.72(11) . . ?
C00K C00A H00A 119.6 . . ?
C00E C00B C004 118.73(10) . . ?
C00K C00B C004 120.77(10) . . ?
C00K C00B C00E 117.61(10) . . ?
C009 C00C H00C 119.6 . . ?
C00E C00C C009 120.86(11) . . ?
C00E C00C H00C 119.6 . . ?
C003 C00D H00D 119.6 . . ?
C00G C00D C003 120.75(11) . . ?
C00G C00D H00D 119.6 . . ?
C00B C00E H00E 119.6 . . ?
C00C C00E C00B 120.81(10) . . ?
C00C C00E H00E 119.6 . . ?
C008 C00F C008 122.15(15) . 7_575 ?
C008 C00F H00F 118.9 . . ?
C008 C00F H00F 118.9 7_575 . ?
C007 C00G H00G 119.7 . . ?
C00D C00G C007 120.55(11) . . ?
C00D C00G H00G 119.7 . . ?
C00M C00H H00H 118.2 . . ?
C00M C00H H00H 118.2 7_575 . ?
C00M C00H C00M 123.50(15) 7_575 . ?
C00J C00I H00I 120.3 . . ?
C00J C00I C00M 119.32(12) . . ?
C00M C00I H00I 120.3 . . ?
C00I C00J C00I 121.89(15) 7_575 . ?
C00I C00J H00J 119.1 . . ?
C00I C00J H00J 119.1 7_575 . ?
C00A C00K C00B 120.47(11) . . ?
C00A C00K H00K 119.8 . . ?
C00B C00K H00K 119.8 . . ?
C005 C00L C007 120.54(10) . . ?
C005 C00L H00L 119.7 . . ?
C007 C00L H00L 119.7 . . ?
C00H C00M C007 113.17(11) . . ?
C00H C00M C00I 117.91(12) . . ?
C00I C00M C007 128.05(11) . . ?
S002 C00N S001 179.54(14) . . ?


_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 1.389
_oxdiff_exptl_absorpt_empirical_full_min 0.474
####################################################################### 
# 
# 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_AucomplexforCM2P4P
_database_code_depnum_ccdc_archive 'CCDC 2124873'
loop_
_audit_author_name
_audit_author_address
'Tan Yuanzhi'
;Xiamen University
China
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C86 H116 Au4 P4, C2 H2 Cl4'
_chemical_formula_sum            'C88 H118 Au4 Cl4 P4'
_chemical_formula_weight         2229.36
_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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   16.7069(4)
_cell_length_b                   15.0274(3)
_cell_length_c                   16.9838(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.962(2)
_cell_angle_gamma                90
_cell_volume                     4263.37(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11116
_cell_measurement_temperature    100.1(6)
_cell_measurement_theta_max      69.0380
_cell_measurement_theta_min      3.7260
_shelx_estimated_absorpt_T_max   0.866
_shelx_estimated_absorpt_T_min   0.756
_exptl_absorpt_coefficient_mu    14.827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28905
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         65.999
_diffrn_reflns_theta_min         3.680
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.1(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00  69.00   1.00    0.30    --   45.53  70.00 -68.00   25
  2  ω     92.00 178.00   1.00    1.40    --   97.85  30.00-120.00   86
  3  ω    130.00 155.00   1.00    1.40    --   97.85  70.00 -68.00   25
  4  ω     22.00  51.00   1.00    1.40    --   97.85 -45.00-150.00   29
  5  ω     21.00  46.00   1.00    1.40    --   97.85 -45.00-180.00   25
  6  ω     21.00  46.00   1.00    1.40    --   97.85 -45.00   0.00   25
  7  ω     23.00  50.00   1.00    1.40    --   97.85 -45.00  60.00   27
  8  ω     23.00  86.00   1.00    1.40    --   97.85 -70.00 159.00   63
  9  ω     25.00  50.00   1.00    1.40    --   97.85 -45.00 150.00   25
 10  ω     21.00  46.00   1.00    1.40    --   97.85 -45.00  30.00   25
 11  ω     21.00  46.00   1.00    1.40    --   97.85 -45.00 -60.00   25
 12  ω     21.00  46.00   1.00    1.40    --   97.85 -45.00 -30.00   25
 13  ω     -1.00  24.00   1.00    0.30    --   45.53 -70.00 159.00   25
 14  ω   -154.00 -69.00   1.00    1.40    --  -95.66 -70.00 159.00   85
 15  ω   -102.00 -15.00   1.00    0.30    --  -43.34 -70.00 159.00   87
 16  ω    -74.00 -21.00   1.00    1.40    --  -95.66  70.00 -68.00   53
 17  ω    -51.00 -20.00   1.00    1.40    --  -95.66  45.00 -60.00   31
 18  ω   -104.00 -22.00   1.00    1.40    --  -95.66  77.00 120.00   82
 19  ω    -46.00 -20.00   1.00    1.40    --  -95.66  45.00 150.00   26
 20  ω    -91.00 -57.00   1.00    1.40    --  -95.66 125.00  60.00   34
 21  ω    -50.00 -21.00   1.00    1.40    --  -95.66  45.00-120.00   29
 22  ω    -67.00  31.00   1.00    0.30    --  -43.34  70.00 -68.00   98
 23  ω     27.00 104.00   1.00    1.40    --   97.85 -94.00   0.00   77
 24  ω   -102.00 -70.00   1.00    0.30    --  -43.34-125.00-120.00   32
 25  ω   -106.00 -78.00   1.00    0.30    --  -43.34-125.00 -90.00   28
 26  ω   -111.00 -70.00   1.00    0.30    --  -43.34-125.00 -60.00   41
 27  ω    -95.00 -70.00   1.00    1.40    --  -95.66-125.00 120.00   25
 28  ω   -169.00-129.00   1.00    1.40    --  -95.66-125.00 120.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0241423000
_diffrn_orient_matrix_UB_12      0.0566306000
_diffrn_orient_matrix_UB_13      0.0713907000
_diffrn_orient_matrix_UB_21      0.0751924000
_diffrn_orient_matrix_UB_22      0.0580453000
_diffrn_orient_matrix_UB_23      -0.0101996000
_diffrn_orient_matrix_UB_31      -0.0477455000
_diffrn_orient_matrix_UB_32      0.0626262000
_diffrn_orient_matrix_UB_33      -0.0550238000
_diffrn_oxdiff_digest_frames     
;
01a91baf860ede3461d275638a03966e140119892de
;
_diffrn_oxdiff_digest_hkl        
;
01b8191a20743f6486f5ad76ee90e14d2f4ae6
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5961
_reflns_number_total             7392
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     63.60
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.607
_refine_diff_density_min         -2.016
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7392
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.027
_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)+(0.0924P)²+5.9504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1507
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C0AA_$1-C0AA
 1.53 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C0AA) = Uanis(Cl00) = Uanis(C0AA) = Uanis(Cl2) = Uanis(Cl00) = Uanis(Cl2)
= Uanis(C4) = Uanis(C4) = Uanis(Cl1) = Uanis(Cl0A) = Uanis(Cl1) = Uanis(Cl0A)
4. Others
 Fixed Sof: Cl00(0.5) Cl1(0.5) Cl0A(0.5) C4(0.5) H4(0.5) Cl2(0.5) C0AA(0.5)
 H0AA(0.5)
5.a Ternary CH refined with riding coordinates:
 C00H(H00H), C00L(H00L), C00R(H00R), C00V(H00V), C4(H4), C0AA(H0AA)
5.b Secondary CH2 refined with riding coordinates:
 C00O(H00A,H00B), C00S(H00C,H00F), C00T(H00J,H00O), C00U(H00S,H00T), C00X(H00U,
 H00X), C00Y(H00Y,H), C00Z(H00Z,HA), C010(H01A,H01B), C011(H01C,H01D),
 C012(H01E,H01F), C013(H01G,H01H), C014(H01I,H01J), C015(H01K,H01L), C016(H01M,
 H01N), C017(H01O,H01P), C018(H01Q,H01R), C019(H01S,H01T), C01A(H01U,H01V),
 C01B(H01W,H01X), C01C(H01Y,HB), C01D(H01Z,HC)
5.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00D(H00D), C00E(H00E), C00G(H00G), C00I(H00I),
 C00K(H00K), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q), C00W(H00W)
;
_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
Au01 Au 0.71668(2) 0.16863(2) 0.29702(2) 0.04579(15) Uani 1 1 d . . . . .
Au02 Au 0.47659(2) 0.89452(2) 0.68447(2) 0.04828(15) Uani 1 1 d . . . . .
P003 P 0.29099(14) 0.93234(14) 0.80396(12) 0.0429(5) Uani 1 1 d . . . . .
P004 P 0.40456(16) 1.02393(15) 0.68926(13) 0.0496(5) Uani 1 1 d . . . . .
Cl00 Cl 0.4894(10) 0.6040(8) 1.0871(8) 0.140(2) Uani 0.5 1 d . . P A 2
Cl1 Cl 0.5925(9) 0.5933(8) 0.9730(7) 0.140(2) Uani 0.5 1 d . . P B 1
C007 C 0.6980(5) 0.5482(6) 0.6714(5) 0.0451(19) Uani 1 1 d . . . . .
C008 C 0.6957(5) 0.4938(6) 0.6055(5) 0.0415(18) Uani 1 1 d . . . . .
H008 H 0.6614 0.5094 0.5625 0.050 Uiso 1 1 calc R . . . .
C009 C 0.6591(6) 0.2952(6) 0.4216(5) 0.0454(19) Uani 1 1 d . . . . .
H009 H 0.6084 0.2873 0.3966 0.054 Uiso 1 1 calc R . . . .
C00A C 0.5458(5) 0.7821(6) 0.6795(5) 0.0452(19) Uani 1 1 d . . . . .
C00B C 0.7274(6) 0.2537(5) 0.3904(5) 0.046(2) Uani 1 1 d . . . . .
C00C C 0.6474(5) 0.6297(6) 0.6750(5) 0.0437(19) Uani 1 1 d . . . . .
C00D C 0.5693(6) 0.7363(6) 0.7477(5) 0.051(2) Uani 1 1 d . . . . .
H00D H 0.5506 0.7562 0.7972 0.061 Uiso 1 1 calc R . . . .
C00E C 0.7496(6) 0.5236(7) 0.7334(5) 0.057(2) Uani 1 1 d . . . . .
H00E H 0.7530 0.5599 0.7792 0.068 Uiso 1 1 calc R . . . .
C00F C 0.7376(5) 0.3611(5) 0.5280(5) 0.0425(18) Uani 1 1 d . . . . .
C00G C 0.6658(5) 0.3475(5) 0.4886(5) 0.0411(18) Uani 1 1 d . . . . .
H00G H 0.6190 0.3750 0.5082 0.049 Uiso 1 1 calc R . . . .
C00H C 0.1931(6) 0.9721(7) 0.8341(6) 0.053(2) Uani 1 1 d . . . . .
H00H H 0.2016 1.0225 0.8717 0.063 Uiso 1 1 calc R . . . .
C00I C 0.8053(6) 0.3210(6) 0.4972(6) 0.051(2) Uani 1 1 d . . . . .
H00I H 0.8557 0.3285 0.5230 0.061 Uiso 1 1 calc R . . . .
C00J C 0.7425(5) 0.4161(6) 0.5998(5) 0.0416(18) Uani 1 1 d . . . . .
C00K C 0.7998(6) 0.2704(6) 0.4296(6) 0.055(2) Uani 1 1 d . . . . .
H00K H 0.8474 0.2459 0.4088 0.066 Uiso 1 1 calc R . . . .
C00L C 0.4672(6) 1.1260(6) 0.6892(6) 0.055(2) Uani 1 1 d . . . . .
H00L H 0.4315 1.1794 0.6886 0.066 Uiso 1 1 calc R . . . .
C00M C 0.6192(6) 0.6626(6) 0.7452(5) 0.052(2) Uani 1 1 d . . . . .
H00M H 0.6343 0.6340 0.7930 0.062 Uiso 1 1 calc R . . . .
C00N C 0.7929(6) 0.3953(6) 0.6623(6) 0.053(2) Uani 1 1 d . . . . .
H00N H 0.8262 0.3442 0.6596 0.064 Uiso 1 1 calc R . . . .
C00O C 0.1472(7) 1.0076(7) 0.7617(7) 0.065(3) Uani 1 1 d . . . . .
H00A H 0.1772 1.0581 0.7391 0.078 Uiso 1 1 calc R . . . .
H00B H 0.1436 0.9603 0.7213 0.078 Uiso 1 1 calc R . . . .
C00P C 0.5745(7) 0.7482(6) 0.6094(6) 0.055(2) Uani 1 1 d . . . . .
H00P H 0.5590 0.7761 0.5613 0.066 Uiso 1 1 calc R . . . .
C00Q C 0.6243(7) 0.6763(6) 0.6071(6) 0.054(2) Uani 1 1 d . . . . .
H00Q H 0.6439 0.6573 0.5577 0.064 Uiso 1 1 calc R . . . .
C00R C 0.3399(7) 0.8862(7) 0.8920(6) 0.058(2) Uani 1 1 d . . . . .
H00R H 0.3043 0.8365 0.9091 0.070 Uiso 1 1 calc R . . . .
C00S C 0.3464(6) 1.0334(6) 0.7796(5) 0.052(2) Uani 1 1 d . . . . .
H00C H 0.3832 1.0480 0.8239 0.062 Uiso 1 1 calc R . . . .
H00F H 0.3080 1.0832 0.7735 0.062 Uiso 1 1 calc R . . . .
C00T C 0.1470(7) 0.8998(8) 0.8761(7) 0.066(3) Uani 1 1 d . . . . .
H00J H 0.1759 0.8822 0.9251 0.079 Uiso 1 1 calc R . . . .
H00O H 0.1417 0.8467 0.8419 0.079 Uiso 1 1 calc R . . . .
C00U C 0.3461(6) 0.9478(7) 0.9625(6) 0.058(2) Uani 1 1 d . . . . .
H00S H 0.2922 0.9703 0.9751 0.070 Uiso 1 1 calc R . . . .
H00T H 0.3799 0.9996 0.9489 0.070 Uiso 1 1 calc R . . . .
C00V C 0.3314(7) 1.0345(7) 0.6083(6) 0.060(2) Uani 1 1 d . . . . .
H00V H 0.2834 1.0007 0.6259 0.072 Uiso 1 1 calc R . . . .
C00W C 0.7953(7) 0.4484(8) 0.7293(6) 0.061(3) Uani 1 1 d . . . . .
H00W H 0.8290 0.4323 0.7726 0.073 Uiso 1 1 calc R . . . .
C00X C 0.3010(8) 1.1282(8) 0.5909(7) 0.069(3) Uani 1 1 d . . . . .
H00U H 0.2802 1.1550 0.6397 0.083 Uiso 1 1 calc R . . . .
H00X H 0.3458 1.1656 0.5726 0.083 Uiso 1 1 calc R . . . .
C00Y C 0.4545(7) 0.7943(9) 0.9476(7) 0.070(3) Uani 1 1 d . . . . .
H00Y H 0.4189 0.7442 0.9612 0.084 Uiso 1 1 calc R . . . .
H H 0.5078 0.7696 0.9356 0.084 Uiso 1 1 calc R . . . .
C00Z C 0.3573(8) 0.9882(9) 0.5317(6) 0.071(3) Uani 1 1 d . . . . .
H00Z H 0.4042 1.0196 0.5101 0.086 Uiso 1 1 calc R . . . .
HA H 0.3735 0.9262 0.5435 0.086 Uiso 1 1 calc R . . . .
C010 C 0.5171(8) 1.1257(8) 0.6138(8) 0.074(3) Uani 1 1 d . . . . .
H01A H 0.5506 1.0714 0.6123 0.088 Uiso 1 1 calc R . . . .
H01B H 0.4811 1.1255 0.5670 0.088 Uiso 1 1 calc R . . . .
C011 C 0.5202(8) 1.1293(8) 0.7618(6) 0.072(3) Uani 1 1 d . . . . .
H01C H 0.5553 1.0762 0.7631 0.087 Uiso 1 1 calc R . . . .
H01D H 0.4866 1.1280 0.8092 0.087 Uiso 1 1 calc R . . . .
C012 C 0.4207(7) 0.8422(8) 0.8751(6) 0.065(3) Uani 1 1 d . . . . .
H01E H 0.4139 0.7991 0.8315 0.078 Uiso 1 1 calc R . . . .
H01F H 0.4592 0.8883 0.8582 0.078 Uiso 1 1 calc R . . . .
C013 C 0.0632(8) 1.0385(9) 0.7819(9) 0.088(4) Uani 1 1 d . . . . .
H01G H 0.0667 1.0921 0.8156 0.105 Uiso 1 1 calc R . . . .
H01H H 0.0337 1.0547 0.7329 0.105 Uiso 1 1 calc R . . . .
C014 C 0.3819(9) 0.9016(10) 1.0345(7) 0.083(4) Uani 1 1 d . . . . .
H01I H 0.3437 0.8564 1.0535 0.100 Uiso 1 1 calc R . . . .
H01J H 0.3903 0.9459 1.0770 0.100 Uiso 1 1 calc R . . . .
C015 C 0.0623(7) 0.9370(10) 0.8961(9) 0.085(4) Uani 1 1 d . . . . .
H01K H 0.0310 0.8901 0.9226 0.102 Uiso 1 1 calc R . . . .
H01L H 0.0683 0.9877 0.9330 0.102 Uiso 1 1 calc R . . . .
C016 C 0.2908(10) 0.9877(10) 0.4713(7) 0.085(4) Uani 1 1 d . . . . .
H01M H 0.2462 0.9508 0.4906 0.101 Uiso 1 1 calc R . . . .
H01N H 0.3103 0.9605 0.4221 0.101 Uiso 1 1 calc R . . . .
C017 C 0.5717(10) 1.2134(10) 0.7629(8) 0.091(4) Uani 1 1 d . . . . .
H01O H 0.6085 1.2123 0.8093 0.109 Uiso 1 1 calc R . . . .
H01P H 0.5370 1.2666 0.7671 0.109 Uiso 1 1 calc R . . . .
C018 C 0.6210(9) 1.2184(10) 0.6859(9) 0.092(4) Uani 1 1 d . . . . .
H01Q H 0.6490 1.2764 0.6842 0.111 Uiso 1 1 calc R . . . .
H01R H 0.6622 1.1711 0.6872 0.111 Uiso 1 1 calc R . . . .
C019 C 0.0182(7) 0.9669(10) 0.8241(9) 0.084(4) Uani 1 1 d . . . . .
H01S H -0.0350 0.9898 0.8390 0.100 Uiso 1 1 calc R . . . .
H01T H 0.0098 0.9156 0.7884 0.100 Uiso 1 1 calc R . . . .
C01A C 0.2350(9) 1.1266(10) 0.5282(8) 0.086(4) Uani 1 1 d . . . . .
H01U H 0.1878 1.0953 0.5493 0.104 Uiso 1 1 calc R . . . .
H01V H 0.2186 1.1885 0.5160 0.104 Uiso 1 1 calc R . . . .
C01B C 0.4617(9) 0.8565(12) 1.0165(8) 0.093(4) Uani 1 1 d . . . . .
H01W H 0.5022 0.9026 1.0050 0.111 Uiso 1 1 calc R . . . .
H01X H 0.4805 0.8229 1.0634 0.111 Uiso 1 1 calc R . . . .
C01C C 0.5707(10) 1.2081(9) 0.6122(9) 0.091(4) Uani 1 1 d . . . . .
H01Y H 0.6064 1.2042 0.5663 0.109 Uiso 1 1 calc R . . . .
HB H 0.5368 1.2617 0.6053 0.109 Uiso 1 1 calc R . . . .
C01D C 0.2601(10) 1.0816(10) 0.4536(8) 0.086(4) Uani 1 1 d . . . . .
H01Z H 0.3027 1.1168 0.4285 0.103 Uiso 1 1 calc R . . . .
HC H 0.2139 1.0783 0.4164 0.103 Uiso 1 1 calc R . . . .
Cl0A Cl 0.5482(9) 0.4370(8) 0.8972(8) 0.140(2) Uani 0.5 1 d . . P B 1
C4 C 0.503(3) 0.511(3) 0.954(2) 0.140(2) Uani 0.5 1 d . . P B 1
H4 H 0.4538 0.5389 0.9305 0.168 Uiso 0.5 1 calc R . P B 1
Cl2 Cl 0.5637(9) 0.5908(8) 0.9296(7) 0.140(2) Uani 0.5 1 d . . P A 2
C0AA C 0.519(3) 0.5431(16) 1.016(3) 0.140(2) Uani 0.5 1 d D . P A 2
H0AA H 0.5680 0.5175 1.0411 0.168 Uiso 0.5 1 calc R . P A 2


_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
Au01 P003 2.292(2) 3_666 ?
Au01 C00B 2.042(9) . ?
Au02 P004 2.289(2) . ?
Au02 C00A 2.049(9) . ?
P003 Au01 2.292(2) 3_666 ?
P003 C00H 1.822(10) . ?
P003 C00R 1.829(10) . ?
P003 C00S 1.829(9) . ?
P004 C00L 1.858(10) . ?
P004 C00S 1.835(9) . ?
P004 C00V 1.831(11) . ?
Cl00 C0AA 1.60(4) . ?
Cl1 C4 1.96(6) . ?
C007 C008 1.386(12) . ?
C007 C00C 1.490(13) . ?
C007 C00E 1.400(13) . ?
C008 H008 0.9500 . ?
C008 C00J 1.408(12) . ?
C009 H009 0.9500 . ?
C009 C00B 1.411(13) . ?
C009 C00G 1.385(12) . ?
C00A C00D 1.397(13) . ?
C00A C00P 1.389(13) . ?
C00B C00K 1.394(14) . ?
C00C C00M 1.380(13) . ?
C00C C00Q 1.399(13) . ?
C00D H00D 0.9500 . ?
C00D C00M 1.387(14) . ?
C00E H00E 0.9500 . ?
C00E C00W 1.366(15) . ?
C00F C00G 1.379(13) . ?
C00F C00I 1.390(13) . ?
C00F C00J 1.476(12) . ?
C00G H00G 0.9500 . ?
C00H H00H 1.0000 . ?
C00H C00O 1.534(15) . ?
C00H C00T 1.517(15) . ?
C00I H00I 0.9500 . ?
C00I C00K 1.379(13) . ?
C00J C00N 1.379(13) . ?
C00K H00K 0.9500 . ?
C00L H00L 1.0000 . ?
C00L C010 1.540(16) . ?
C00L C011 1.505(16) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00N C00W 1.389(14) . ?
C00O H00A 0.9900 . ?
C00O H00B 0.9900 . ?
C00O C013 1.523(18) . ?
C00P H00P 0.9500 . ?
C00P C00Q 1.364(14) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 1.0000 . ?
C00R C00U 1.516(14) . ?
C00R C012 1.535(16) . ?
C00S H00C 0.9900 . ?
C00S H00F 0.9900 . ?
C00T H00J 0.9900 . ?
C00T H00O 0.9900 . ?
C00T C015 1.564(18) . ?
C00U H00S 0.9900 . ?
C00U H00T 0.9900 . ?
C00U C014 1.520(16) . ?
C00V H00V 1.0000 . ?
C00V C00X 1.525(15) . ?
C00V C00Z 1.544(15) . ?
C00W H00W 0.9500 . ?
C00X H00U 0.9900 . ?
C00X H00X 0.9900 . ?
C00X C01A 1.520(17) . ?
C00Y H00Y 0.9900 . ?
C00Y H 0.9900 . ?
C00Y C012 1.526(16) . ?
C00Y C01B 1.501(18) . ?
C00Z H00Z 0.9900 . ?
C00Z HA 0.9900 . ?
C00Z C016 1.499(18) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C010 C01C 1.529(18) . ?
C011 H01C 0.9900 . ?
C011 H01D 0.9900 . ?
C011 C017 1.529(17) . ?
C012 H01E 0.9900 . ?
C012 H01F 0.9900 . ?
C013 H01G 0.9900 . ?
C013 H01H 0.9900 . ?
C013 C019 1.50(2) . ?
C014 H01I 0.9900 . ?
C014 H01J 0.9900 . ?
C014 C01B 1.532(19) . ?
C015 H01K 0.9900 . ?
C015 H01L 0.9900 . ?
C015 C019 1.49(2) . ?
C016 H01M 0.9900 . ?
C016 H01N 0.9900 . ?
C016 C01D 1.53(2) . ?
C017 H01O 0.9900 . ?
C017 H01P 0.9900 . ?
C017 C018 1.56(2) . ?
C018 H01Q 0.9900 . ?
C018 H01R 0.9900 . ?
C018 C01C 1.50(2) . ?
C019 H01S 0.9900 . ?
C019 H01T 0.9900 . ?
C01A H01U 0.9900 . ?
C01A H01V 0.9900 . ?
C01A C01D 1.50(2) . ?
C01B H01W 0.9900 . ?
C01B H01X 0.9900 . ?
C01C H01Y 0.9900 . ?
C01C HB 0.9900 . ?
C01D H01Z 0.9900 . ?
C01D HC 0.9900 . ?
Cl0A C4 1.67(5) . ?
C4 C4 1.59(9) 3_667 ?
C4 H4 1.0000 . ?
Cl2 C0AA 1.80(5) . ?
C0AA C0AA 1.530(10) 3_667 ?
C0AA H0AA 1.0000 . ?

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
C00B Au01 P003 176.8(2) . 3_666 ?
C00A Au02 P004 177.3(3) . . ?
C00H P003 Au01 112.8(3) . 3_666 ?
C00H P003 C00R 106.5(5) . . ?
C00H P003 C00S 104.6(5) . . ?
C00R P003 Au01 112.3(3) . 3_666 ?
C00R P003 C00S 106.2(5) . . ?
C00S P003 Au01 113.7(3) . 3_666 ?
C00L P004 Au02 113.9(3) . . ?
C00S P004 Au02 112.4(3) . . ?
C00S P004 C00L 104.1(4) . . ?
C00V P004 Au02 113.1(3) . . ?
C00V P004 C00L 107.3(5) . . ?
C00V P004 C00S 105.3(5) . . ?
C008 C007 C00C 120.7(8) . . ?
C008 C007 C00E 117.4(8) . . ?
C00E C007 C00C 121.9(8) . . ?
C007 C008 H008 118.8 . . ?
C007 C008 C00J 122.4(8) . . ?
C00J C008 H008 118.8 . . ?
C00B C009 H009 119.8 . . ?
C00G C009 H009 119.8 . . ?
C00G C009 C00B 120.4(8) . . ?
C00D C00A Au02 121.6(7) . . ?
C00P C00A Au02 122.7(7) . . ?
C00P C00A C00D 115.6(8) . . ?
C009 C00B Au01 120.5(6) . . ?
C00K C00B Au01 123.2(7) . . ?
C00K C00B C009 116.2(8) . . ?
C00M C00C C007 122.2(8) . . ?
C00M C00C C00Q 116.0(8) . . ?
C00Q C00C C007 121.8(8) . . ?
C00A C00D H00D 119.0 . . ?
C00M C00D C00A 121.9(8) . . ?
C00M C00D H00D 119.0 . . ?
C007 C00E H00E 119.4 . . ?
C00W C00E C007 121.2(9) . . ?
C00W C00E H00E 119.4 . . ?
C00G C00F C00I 117.4(8) . . ?
C00G C00F C00J 121.3(8) . . ?
C00I C00F C00J 121.3(8) . . ?
C009 C00G H00G 118.7 . . ?
C00F C00G C009 122.6(8) . . ?
C00F C00G H00G 118.7 . . ?
P003 C00H H00H 108.1 . . ?
C00O C00H P003 109.1(7) . . ?
C00O C00H H00H 108.1 . . ?
C00T C00H P003 111.3(8) . . ?
C00T C00H H00H 108.1 . . ?
C00T C00H C00O 112.0(9) . . ?
C00F C00I H00I 119.7 . . ?
C00K C00I C00F 120.6(9) . . ?
C00K C00I H00I 119.7 . . ?
C008 C00J C00F 119.8(7) . . ?
C00N C00J C008 117.9(8) . . ?
C00N C00J C00F 122.3(8) . . ?
C00B C00K H00K 118.6 . . ?
C00I C00K C00B 122.8(9) . . ?
C00I C00K H00K 118.6 . . ?
P004 C00L H00L 109.0 . . ?
C010 C00L P004 108.1(8) . . ?
C010 C00L H00L 109.0 . . ?
C011 C00L P004 110.5(7) . . ?
C011 C00L H00L 109.0 . . ?
C011 C00L C010 111.2(10) . . ?
C00C C00M C00D 121.8(9) . . ?
C00C C00M H00M 119.1 . . ?
C00D C00M H00M 119.1 . . ?
C00J C00N H00N 119.7 . . ?
C00J C00N C00W 120.6(9) . . ?
C00W C00N H00N 119.7 . . ?
C00H C00O H00A 109.2 . . ?
C00H C00O H00B 109.2 . . ?
H00A C00O H00B 107.9 . . ?
C013 C00O C00H 112.1(10) . . ?
C013 C00O H00A 109.2 . . ?
C013 C00O H00B 109.2 . . ?
C00A C00P H00P 118.8 . . ?
C00Q C00P C00A 122.3(9) . . ?
C00Q C00P H00P 118.8 . . ?
C00C C00Q H00Q 118.9 . . ?
C00P C00Q C00C 122.3(9) . . ?
C00P C00Q H00Q 118.9 . . ?
P003 C00R H00R 105.2 . . ?
C00U C00R P003 116.0(7) . . ?
C00U C00R H00R 105.2 . . ?
C00U C00R C012 111.2(9) . . ?
C012 C00R P003 113.1(7) . . ?
C012 C00R H00R 105.2 . . ?
P003 C00S P004 113.7(4) . . ?
P003 C00S H00C 108.8 . . ?
P003 C00S H00F 108.8 . . ?
P004 C00S H00C 108.8 . . ?
P004 C00S H00F 108.8 . . ?
H00C C00S H00F 107.7 . . ?
C00H C00T H00J 110.0 . . ?
C00H C00T H00O 110.0 . . ?
C00H C00T C015 108.3(10) . . ?
H00J C00T H00O 108.4 . . ?
C015 C00T H00J 110.0 . . ?
C015 C00T H00O 110.0 . . ?
C00R C00U H00S 109.2 . . ?
C00R C00U H00T 109.2 . . ?
C00R C00U C014 112.1(9) . . ?
H00S C00U H00T 107.9 . . ?
C014 C00U H00S 109.2 . . ?
C014 C00U H00T 109.2 . . ?
P004 C00V H00V 105.1 . . ?
C00X C00V P004 116.3(8) . . ?
C00X C00V H00V 105.1 . . ?
C00X C00V C00Z 110.4(9) . . ?
C00Z C00V P004 113.7(8) . . ?
C00Z C00V H00V 105.1 . . ?
C00E C00W C00N 120.5(9) . . ?
C00E C00W H00W 119.7 . . ?
C00N C00W H00W 119.7 . . ?
C00V C00X H00U 109.5 . . ?
C00V C00X H00X 109.5 . . ?
H00U C00X H00X 108.0 . . ?
C01A C00X C00V 110.9(10) . . ?
C01A C00X H00U 109.5 . . ?
C01A C00X H00X 109.5 . . ?
H00Y C00Y H 108.0 . . ?
C012 C00Y H00Y 109.4 . . ?
C012 C00Y H 109.4 . . ?
C01B C00Y H00Y 109.4 . . ?
C01B C00Y H 109.4 . . ?
C01B C00Y C012 111.0(11) . . ?
C00V C00Z H00Z 109.4 . . ?
C00V C00Z HA 109.4 . . ?
H00Z C00Z HA 108.0 . . ?
C016 C00Z C00V 111.4(11) . . ?
C016 C00Z H00Z 109.4 . . ?
C016 C00Z HA 109.4 . . ?
C00L C010 H01A 109.7 . . ?
C00L C010 H01B 109.7 . . ?
H01A C010 H01B 108.2 . . ?
C01C C010 C00L 109.7(11) . . ?
C01C C010 H01A 109.7 . . ?
C01C C010 H01B 109.7 . . ?
C00L C011 H01C 109.4 . . ?
C00L C011 H01D 109.4 . . ?
C00L C011 C017 111.1(9) . . ?
H01C C011 H01D 108.0 . . ?
C017 C011 H01C 109.4 . . ?
C017 C011 H01D 109.4 . . ?
C00R C012 H01E 109.3 . . ?
C00R C012 H01F 109.3 . . ?
C00Y C012 C00R 111.5(9) . . ?
C00Y C012 H01E 109.3 . . ?
C00Y C012 H01F 109.3 . . ?
H01E C012 H01F 108.0 . . ?
C00O C013 H01G 109.4 . . ?
C00O C013 H01H 109.4 . . ?
H01G C013 H01H 108.0 . . ?
C019 C013 C00O 111.1(10) . . ?
C019 C013 H01G 109.4 . . ?
C019 C013 H01H 109.4 . . ?
C00U C014 H01I 109.2 . . ?
C00U C014 H01J 109.2 . . ?
C00U C014 C01B 111.9(11) . . ?
H01I C014 H01J 107.9 . . ?
C01B C014 H01I 109.2 . . ?
C01B C014 H01J 109.2 . . ?
C00T C015 H01K 109.3 . . ?
C00T C015 H01L 109.3 . . ?
H01K C015 H01L 108.0 . . ?
C019 C015 C00T 111.6(11) . . ?
C019 C015 H01K 109.3 . . ?
C019 C015 H01L 109.3 . . ?
C00Z C016 H01M 109.2 . . ?
C00Z C016 H01N 109.2 . . ?
C00Z C016 C01D 111.9(11) . . ?
H01M C016 H01N 107.9 . . ?
C01D C016 H01M 109.2 . . ?
C01D C016 H01N 109.2 . . ?
C011 C017 H01O 109.8 . . ?
C011 C017 H01P 109.8 . . ?
C011 C017 C018 109.5(12) . . ?
H01O C017 H01P 108.2 . . ?
C018 C017 H01O 109.8 . . ?
C018 C017 H01P 109.8 . . ?
C017 C018 H01Q 108.9 . . ?
C017 C018 H01R 108.9 . . ?
H01Q C018 H01R 107.7 . . ?
C01C C018 C017 113.5(12) . . ?
C01C C018 H01Q 108.9 . . ?
C01C C018 H01R 108.9 . . ?
C013 C019 H01S 109.4 . . ?
C013 C019 H01T 109.4 . . ?
C015 C019 C013 111.4(11) . . ?
C015 C019 H01S 109.4 . . ?
C015 C019 H01T 109.4 . . ?
H01S C019 H01T 108.0 . . ?
C00X C01A H01U 109.0 . . ?
C00X C01A H01V 109.0 . . ?
H01U C01A H01V 107.8 . . ?
C01D C01A C00X 112.9(12) . . ?
C01D C01A H01U 109.0 . . ?
C01D C01A H01V 109.0 . . ?
C00Y C01B C014 111.8(11) . . ?
C00Y C01B H01W 109.2 . . ?
C00Y C01B H01X 109.2 . . ?
C014 C01B H01W 109.2 . . ?
C014 C01B H01X 109.2 . . ?
H01W C01B H01X 107.9 . . ?
C010 C01C H01Y 109.0 . . ?
C010 C01C HB 109.0 . . ?
C018 C01C C010 112.8(10) . . ?
C018 C01C H01Y 109.0 . . ?
C018 C01C HB 109.0 . . ?
H01Y C01C HB 107.8 . . ?
C016 C01D H01Z 109.6 . . ?
C016 C01D HC 109.6 . . ?
C01A C01D C016 110.3(11) . . ?
C01A C01D H01Z 109.6 . . ?
C01A C01D HC 109.6 . . ?
H01Z C01D HC 108.1 . . ?
Cl1 C4 H4 114.9 . . ?
Cl0A C4 Cl1 99(3) . . ?
Cl0A C4 H4 114.9 . . ?
C4 C4 Cl1 92(4) 3_667 . ?
C4 C4 Cl0A 118(4) 3_667 . ?
C4 C4 H4 114.9 3_667 . ?
Cl00 C0AA Cl2 121.6(16) . . ?
Cl00 C0AA H0AA 98.7 . . ?
Cl2 C0AA H0AA 98.7 . . ?
C0AA C0AA Cl00 128(5) 3_667 . ?
C0AA C0AA Cl2 103(4) 3_667 . ?
C0AA C0AA H0AA 98.7 3_667 . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.103 0.802 0.711 9.5 1.6 ?
2 0.232 0.213 0.319 11.4 0.5 ?
3 0.268 0.713 0.181 11.4 0.5 ?
4 0.397 0.302 0.789 9.5 1.0 ?
5 0.603 0.698 0.211 9.5 1.7 ?
6 0.732 0.287 0.819 11.4 0.5 ?
7 0.768 0.787 0.681 11.4 0.5 ?
8 0.897 0.198 0.289 9.5 1.0 ?


_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 2.371
_oxdiff_exptl_absorpt_empirical_full_min 0.562
####################################################################### 
# 
# 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_CN2P8P
_database_code_depnum_ccdc_archive 'CCDC 2106519'
loop_
_audit_author_name
_audit_author_address
'Tan Yuanzhi'
;Xiamen University
China
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-08-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C68 H44'
_chemical_formula_sum            'C68 H44'
_chemical_formula_weight         861.03
_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'

_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                   18.1646(4)
_cell_length_b                   6.47980(10)
_cell_length_c                   25.8994(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.360(2)
_cell_angle_gamma                90
_cell_volume                     2909.58(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7356
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      74.3420
_cell_measurement_theta_min      2.5520
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    0.983
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            18828
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.336
_diffrn_reflns_theta_min         5.102
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     82.00 177.00   1.00    0.80    --  109.46  30.00 -30.00   95
  2  ω     99.00 148.00   1.00    0.80    --  109.46  61.00-120.00   49
  3  ω     88.00 136.00   1.00    0.80    --  109.46 151.00 -39.00   48
  4  ω     36.00  61.00   1.00    0.80    --  109.46 -61.00  90.00   25
  5  ω     39.00  66.00   1.00    0.80    --  109.46 -61.00  60.00   27
  6  ω     35.00  66.00   1.00    0.80    --  109.46 -61.00  30.00   31
  7  ω     38.00 101.00   1.00    0.80    --  109.46 -77.00-180.00   63
  8  ω     36.00  97.00   1.00    0.80    --  109.46 -94.00 -90.00   61
  9  ω     69.00  96.00   1.00    0.80    --  109.46-125.00 -60.00   27
 10  ω     95.00 131.00   1.00    0.80    --  109.46-151.00 -83.00   36
 11  ω     55.00  80.00   1.00    0.15    --   42.72-151.00 -83.00   25
 12  ω     78.00 113.00   1.00    0.80    --  109.46-122.00  77.00   35
 13  ω     35.00 117.00   1.00    0.80    --  109.46-125.00 120.00   82
 14  ω     34.00  95.00   1.00    0.15    --   42.72-122.00  77.00   61
 15  ω    -79.00 -54.00   1.00    0.80    --  -96.00 122.00 159.00   25
 16  ω    -81.00 -28.00   1.00    0.15    --  -42.72 122.00 159.00   53
 17  ω    -45.00 -20.00   1.00    0.80    --  -96.00  45.00  30.00   25
 18  ω    -50.00 -24.00   1.00    0.80    --  -96.00  45.00 -30.00   26
 19  ω    -49.00 -20.00   1.00    0.80    --  -96.00  45.00 -60.00   29
 20  ω    -50.00 -21.00   1.00    0.80    --  -96.00  45.00 -90.00   29
 21  ω    -90.00 -65.00   1.00    0.80    --  -96.00 151.00 -39.00   25
 22  ω    -25.00  37.00   1.00    0.15    --  -42.72  19.00 -30.00   62
 23  ω    -26.00  39.00   1.00    0.15    --  -42.72  19.00 -90.00   65
 24  ω   -100.00 -72.00   1.00    0.15    --  -42.72-122.00  77.00   28
 25  ω   -103.00 -78.00   1.00    0.15    --  -42.72-125.00 150.00   25
 26  ω   -108.00 -83.00   1.00    0.15    --  -42.72-151.00 -83.00   25
 27  ω   -110.00 -81.00   1.00    0.15    --  -42.72-125.00-120.00   29
 28  ω   -117.00 -84.00   1.00    0.15    --  -42.72-125.00-150.00   33
 29  ω   -142.00 -54.00   1.00    0.80    --  -96.00-151.00 -83.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0647828000
_diffrn_orient_matrix_UB_12      0.1137099000
_diffrn_orient_matrix_UB_13      0.0427284000
_diffrn_orient_matrix_UB_21      0.0407434000
_diffrn_orient_matrix_UB_22      -0.2074321000
_diffrn_orient_matrix_UB_23      0.0185704000
_diffrn_orient_matrix_UB_31      0.0451816000
_diffrn_orient_matrix_UB_32      0.0242288000
_diffrn_orient_matrix_UB_33      -0.0413781000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4912
_reflns_number_total             5708
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5708
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.058
_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)+(0.0672P)²+0.8823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1285
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C004(H004), C005(H005), C006(H006), C009(H009), C00D(H00D), C00E(H00E),
 C00G(H00G), C00H(H00H), C00K(H00K), C00M(H00M), C00N(H00N), C00P(H00P),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010)
;
_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
C002 C 0.96814(8) 0.8401(2) 0.59028(5) 0.0208(3) Uani 1 1 d . . . . .
C003 C 1.01502(7) 1.1806(2) 0.66116(5) 0.0196(3) Uani 1 1 d . . . . .
C004 C 1.03206(7) 1.3660(2) 0.69176(5) 0.0209(3) Uani 1 1 d . . . . .
H004 H 1.0813 1.4220 0.6996 0.025 Uiso 1 1 calc R . . . .
C005 C 0.97782(8) 1.4640(2) 0.70994(5) 0.0205(3) Uani 1 1 d . . . . .
H005 H 0.9901 1.5876 0.7288 0.025 Uiso 1 1 calc R . . . .
C006 C 1.04551(8) 0.9130(2) 0.60503(5) 0.0226(3) Uani 1 1 d . . . . .
H006 H 1.0811 0.8493 0.5909 0.027 Uiso 1 1 calc R . . . .
C007 C 0.90265(7) 1.3785(2) 0.70027(5) 0.0196(3) Uani 1 1 d . . . . .
C008 C 0.93898(7) 1.0999(2) 0.64938(5) 0.0193(3) Uani 1 1 d . . . . .
C009 C 0.88508(7) 1.1994(2) 0.67049(5) 0.0200(3) Uani 1 1 d . . . . .
H009 H 0.8362 1.1423 0.6641 0.024 Uiso 1 1 calc R . . . .
C00A C 0.93692(7) 0.6798(2) 0.54863(5) 0.0214(3) Uani 1 1 d . . . . .
C00B C 0.30120(8) 0.3452(2) 0.27984(5) 0.0224(3) Uani 1 1 d . . . . .
C00C C 0.84356(7) 0.4362(2) 0.46399(5) 0.0222(3) Uani 1 1 d . . . . .
C00D C 0.91772(7) 0.9301(2) 0.61370(5) 0.0203(3) Uani 1 1 d . . . . .
H00D H 0.8679 0.8779 0.6059 0.024 Uiso 1 1 calc R . . . .
C00E C 0.27998(8) 0.5465(2) 0.26157(6) 0.0238(3) Uani 1 1 d . . . . .
H00E H 0.3127 0.6245 0.2477 0.029 Uiso 1 1 calc R . . . .
C00F C 0.77845(8) 0.3518(2) 0.41994(5) 0.0235(3) Uani 1 1 d . . . . .
C00G C 0.42815(8) 0.3514(2) 0.25927(6) 0.0237(3) Uani 1 1 d . . . . .
H00G H 0.4048 0.4162 0.2264 0.028 Uiso 1 1 calc R . . . .
C00H C 0.94077(8) 0.7019(2) 0.49584(6) 0.0226(3) Uani 1 1 d . . . . .
H00H H 0.9746 0.7973 0.4885 0.027 Uiso 1 1 calc R . . . .
C00I C 0.54471(8) 0.2337(2) 0.32593(6) 0.0243(3) Uani 1 1 d . . . . .
C00J C 0.16044(7) 0.5174(2) 0.28425(5) 0.0204(3) Uani 1 1 d . . . . .
C00K C 0.50751(8) 0.3295(2) 0.27659(6) 0.0238(3) Uani 1 1 d . . . . .
H00K H 0.5366 0.3791 0.2551 0.029 Uiso 1 1 calc R . . . .
C00M C 0.89459(8) 0.5828(2) 0.45432(5) 0.0228(3) Uani 1 1 d . . . . .
H00M H 0.8975 0.6004 0.4193 0.027 Uiso 1 1 calc R . . . .
C00N C 0.24674(8) 0.2257(2) 0.29487(6) 0.0235(3) Uani 1 1 d . . . . .
H00N H 0.2573 0.0876 0.3038 0.028 Uiso 1 1 calc R . . . .
C00O C 0.62914(8) 0.2533(2) 0.35179(5) 0.0238(3) Uani 1 1 d . . . . .
C00P C 1.06822(7) 1.0762(2) 0.63991(5) 0.0221(3) Uani 1 1 d . . . . .
H00P H 1.1194 1.1192 0.6498 0.026 Uiso 1 1 calc R . . . .
C00Q C 0.38229(8) 0.2782(2) 0.29020(6) 0.0231(3) Uani 1 1 d . . . . .
C00R C 0.21104(8) 0.6308(2) 0.26383(6) 0.0229(3) Uani 1 1 d . . . . .
H00R H 0.1982 0.7648 0.2516 0.027 Uiso 1 1 calc R . . . .
C00S C 0.89227(8) 0.5195(2) 0.55915(5) 0.0239(3) Uani 1 1 d . . . . .
H00S H 0.8928 0.4936 0.5946 0.029 Uiso 1 1 calc R . . . .
C00T C 0.74486(8) 0.1597(2) 0.42324(6) 0.0252(3) Uani 1 1 d . . . . .
H00T H 0.7721 0.0628 0.4482 0.030 Uiso 1 1 calc R . . . .
C00U C 0.67174(8) 0.1115(2) 0.38996(6) 0.0258(3) Uani 1 1 d . . . . .
H00U H 0.6506 -0.0170 0.3930 0.031 Uiso 1 1 calc R . . . .
C00V C 0.84716(8) 0.3979(2) 0.51767(6) 0.0242(3) Uani 1 1 d . . . . .
H00V H 0.8189 0.2894 0.5257 0.029 Uiso 1 1 calc R . . . .
C00W C 0.17747(8) 0.3096(2) 0.29662(6) 0.0222(3) Uani 1 1 d . . . . .
H00W H 0.1418 0.2266 0.3061 0.027 Uiso 1 1 calc R . . . .
C00X C 0.66647(8) 0.4336(2) 0.34425(6) 0.0278(3) Uani 1 1 d . . . . .
H00X H 0.6418 0.5230 0.3164 0.033 Uiso 1 1 calc R . . . .
C00Y C 0.49860(8) 0.1421(2) 0.35420(6) 0.0272(3) Uani 1 1 d . . . . .
H00Y H 0.5217 0.0656 0.3852 0.033 Uiso 1 1 calc R . . . .
C00Z C 0.73949(8) 0.4824(2) 0.37745(6) 0.0265(3) Uani 1 1 d . . . . .
H00Z H 0.7630 0.6037 0.3714 0.032 Uiso 1 1 calc R . . . .
C010 C 0.41882(8) 0.1635(2) 0.33673(6) 0.0260(3) Uani 1 1 d . . . . .
H010 H 0.3893 0.1011 0.3561 0.031 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C002 C006 1.4226(19) . ?
C002 C00A 1.4830(19) . ?
C002 C00D 1.3704(19) . ?
C003 C004 1.4211(19) . ?
C003 C008 1.4223(18) . ?
C003 C00P 1.4184(19) . ?
C004 H004 0.9300 . ?
C004 C005 1.3684(19) . ?
C005 H005 0.9300 . ?
C005 C007 1.4248(18) . ?
C006 H006 0.9300 . ?
C006 C00P 1.372(2) . ?
C007 C009 1.3772(19) . ?
C007 C00J 1.4843(18) 3_676 ?
C008 C009 1.4116(18) . ?
C008 C00D 1.4142(19) . ?
C009 H009 0.9300 . ?
C00A C00H 1.3970(19) . ?
C00A C00S 1.394(2) . ?
C00B C00E 1.402(2) . ?
C00B C00N 1.3997(19) . ?
C00B C00Q 1.4814(18) . ?
C00C C00F 1.4813(19) . ?
C00C C00M 1.401(2) . ?
C00C C00V 1.3942(19) . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00E C00R 1.3835(19) . ?
C00F C00T 1.400(2) . ?
C00F C00Z 1.401(2) . ?
C00G H00G 0.9300 . ?
C00G C00K 1.3834(19) . ?
C00G C00Q 1.400(2) . ?
C00H H00H 0.9300 . ?
C00H C00M 1.385(2) . ?
C00I C00K 1.400(2) . ?
C00I C00O 1.4846(18) . ?
C00I C00Y 1.398(2) . ?
C00J C007 1.4843(18) 3_676 ?
C00J C00R 1.3983(19) . ?
C00J C00W 1.3972(19) . ?
C00K H00K 0.9300 . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00W 1.3837(19) . ?
C00O C00U 1.401(2) . ?
C00O C00X 1.394(2) . ?
C00P H00P 0.9300 . ?
C00Q C010 1.402(2) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00V 1.386(2) . ?
C00T H00T 0.9300 . ?
C00T C00U 1.386(2) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C00Z 1.385(2) . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.390(2) . ?
C00Z H00Z 0.9300 . ?
C010 H010 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
C006 C002 C00A 124.09(12) . . ?
C00D C002 C006 118.48(12) . . ?
C00D C002 C00A 117.33(12) . . ?
C004 C003 C008 117.81(12) . . ?
C00P C003 C004 123.99(12) . . ?
C00P C003 C008 118.15(12) . . ?
C003 C004 H004 119.2 . . ?
C005 C004 C003 121.65(12) . . ?
C005 C004 H004 119.2 . . ?
C004 C005 H005 119.7 . . ?
C004 C005 C007 120.64(12) . . ?
C007 C005 H005 119.7 . . ?
C002 C006 H006 119.6 . . ?
C00P C006 C002 120.77(12) . . ?
C00P C006 H006 119.6 . . ?
C005 C007 C00J 123.53(12) . 3_676 ?
C009 C007 C005 118.41(12) . . ?
C009 C007 C00J 117.76(12) . 3_676 ?
C009 C008 C003 119.36(12) . . ?
C009 C008 C00D 121.50(12) . . ?
C00D C008 C003 118.99(12) . . ?
C007 C009 C008 122.02(12) . . ?
C007 C009 H009 119.0 . . ?
C008 C009 H009 119.0 . . ?
C00H C00A C002 121.34(12) . . ?
C00S C00A C002 119.89(12) . . ?
C00S C00A C00H 118.01(13) . . ?
C00E C00B C00Q 119.50(12) . . ?
C00N C00B C00E 117.55(12) . . ?
C00N C00B C00Q 122.31(13) . . ?
C00M C00C C00F 122.09(12) . . ?
C00V C00C C00F 119.44(12) . . ?
C00V C00C C00M 117.53(12) . . ?
C002 C00D C008 122.14(12) . . ?
C002 C00D H00D 118.9 . . ?
C008 C00D H00D 118.9 . . ?
C00B C00E H00E 119.5 . . ?
C00R C00E C00B 120.97(12) . . ?
C00R C00E H00E 119.5 . . ?
C00T C00F C00C 122.92(13) . . ?
C00T C00F C00Z 117.22(13) . . ?
C00Z C00F C00C 118.84(13) . . ?
C00K C00G H00G 119.3 . . ?
C00K C00G C00Q 121.33(13) . . ?
C00Q C00G H00G 119.3 . . ?
C00A C00H H00H 119.8 . . ?
C00M C00H C00A 120.48(13) . . ?
C00M C00H H00H 119.8 . . ?
C00K C00I C00O 121.74(13) . . ?
C00Y C00I C00K 117.70(12) . . ?
C00Y C00I C00O 119.98(13) . . ?
C00R C00J C007 120.72(12) . 3_676 ?
C00W C00J C007 120.81(12) . 3_676 ?
C00W C00J C00R 117.88(12) . . ?
C00G C00K C00I 120.93(13) . . ?
C00G C00K H00K 119.5 . . ?
C00I C00K H00K 119.5 . . ?
C00C C00M H00M 119.4 . . ?
C00H C00M C00C 121.25(12) . . ?
C00H C00M H00M 119.4 . . ?
C00B C00N H00N 119.4 . . ?
C00W C00N C00B 121.13(13) . . ?
C00W C00N H00N 119.4 . . ?
C00U C00O C00I 122.75(13) . . ?
C00X C00O C00I 119.26(13) . . ?
C00X C00O C00U 117.33(13) . . ?
C003 C00P H00P 119.4 . . ?
C006 C00P C003 121.14(12) . . ?
C006 C00P H00P 119.4 . . ?
C00G C00Q C00B 121.75(13) . . ?
C00G C00Q C010 117.50(12) . . ?
C010 C00Q C00B 120.06(12) . . ?
C00E C00R C00J 120.92(13) . . ?
C00E C00R H00R 119.5 . . ?
C00J C00R H00R 119.5 . . ?
C00A C00S H00S 119.5 . . ?
C00V C00S C00A 121.06(13) . . ?
C00V C00S H00S 119.5 . . ?
C00F C00T H00T 119.5 . . ?
C00U C00T C00F 121.10(13) . . ?
C00U C00T H00T 119.5 . . ?
C00O C00U H00U 119.5 . . ?
C00T C00U C00O 121.07(13) . . ?
C00T C00U H00U 119.5 . . ?
C00C C00V H00V 119.6 . . ?
C00S C00V C00C 120.85(13) . . ?
C00S C00V H00V 119.6 . . ?
C00J C00W H00W 119.6 . . ?
C00N C00W C00J 120.82(12) . . ?
C00N C00W H00W 119.6 . . ?
C00O C00X H00X 119.3 . . ?
C00Z C00X C00O 121.34(14) . . ?
C00Z C00X H00X 119.3 . . ?
C00I C00Y H00Y 119.5 . . ?
C010 C00Y C00I 121.07(13) . . ?
C010 C00Y H00Y 119.5 . . ?
C00F C00Z H00Z 119.5 . . ?
C00X C00Z C00F 121.05(14) . . ?
C00X C00Z H00Z 119.5 . . ?
C00Q C010 H010 119.6 . . ?
C00Y C010 C00Q 120.83(13) . . ?
C00Y C010 H010 119.6 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 -0.400 0.500 403.1 135.9 ?
2 0.500 -0.543 1.000 403.1 135.9 ?


_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 1.521
_oxdiff_exptl_absorpt_empirical_full_min 0.681
####################################################################### 
# 
# 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_CN2P4P
_database_code_depnum_ccdc_archive 'CCDC 2106515'
loop_
_audit_author_name
_audit_author_address
'Tan Yuanzhi'
;Xiamen University
China
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-08-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C S2), 2(C44 H28)'
_chemical_formula_sum            'C90 H56 S4'
_chemical_formula_weight         1265.58
_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/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                   22.7656(10)
_cell_length_b                   5.8183(2)
_cell_length_c                   26.2196(12)
_cell_angle_alpha                90
_cell_angle_beta                 111.135(5)
_cell_angle_gamma                90
_cell_volume                     3239.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5161
_cell_measurement_temperature    99.8(6)
_cell_measurement_theta_max      71.4370
_cell_measurement_theta_min      3.6140
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.724
_exptl_absorpt_coefficient_mu    1.729
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.908
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5306
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         65.490
_diffrn_reflns_theta_min         2.210
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.8(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00  52.00   1.00    0.74    --   41.74  16.00  42.00   25
  2  ω     47.00 167.00   1.00    2.94    --  102.80  16.00  42.00  120
  3  ω     63.00 122.00   1.00    0.74    --   41.74 178.00 -60.00   59
  4  ω     31.00  69.00   1.00    2.94    --  102.80 -61.00 120.00   38
  5  ω     36.00  70.00   1.00    2.94    --  102.80 -61.00  90.00   34
  6  ω     25.00  50.00   1.00    2.94    --  102.80 -45.00  60.00   25
  7  ω     26.00  65.00   1.00    0.74    --   41.74 -57.00   0.00   39
  8  ω    -30.00  20.00   1.00    0.74    --   41.74 -57.00   0.00   50
  9  ω     25.00  50.00   1.00    2.94    --  102.80 -45.00 120.00   25
 10  ω     25.00  50.00   1.00    2.94    --  102.80 -45.00 -90.00   25
 11  ω     26.00  51.00   1.00    2.94    --  102.80 -45.00-120.00   25
 12  ω     26.00  51.00   1.00    2.94    --  102.80 -45.00  90.00   25
 13  ω     25.00  50.00   1.00    2.94    --  102.80 -45.00-150.00   25
 14  ω     33.00  62.00   1.00    2.94    --  102.80 -77.00-180.00   29
 15  ω     64.00 102.00   1.00    2.94    --  102.80 -77.00-180.00   38
 16  ω     67.00 115.00   1.00    2.94    --  102.80-125.00-150.00   48
 17  ω     31.00  56.00   1.00    2.94    --  102.80-125.00-150.00   25
 18  ω    -71.00 -46.00   1.00    2.94    --  -98.00  61.00 150.00   25
 19  ω     -1.00  41.00   1.00    0.74    --  -41.74  16.00  42.00   42
 20  ω    -68.00 -23.00   1.00    2.94    --  -98.00  61.00  90.00   45
 21  ω    -50.00 -24.00   1.00    2.94    --  -98.00  61.00-150.00   26
 22  ω    -70.00 -36.00   1.00    2.94    --  -98.00  61.00-180.00   34
 23  ω   -124.00   9.00   1.00    0.74    --  -41.74 -16.00-127.00  133
 24  ω   -128.00 -44.00   1.00    2.94    --  -98.00 -16.00-127.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0484117000
_diffrn_orient_matrix_UB_12      -0.0433455000
_diffrn_orient_matrix_UB_13      0.0578580000
_diffrn_orient_matrix_UB_21      0.0540375000
_diffrn_orient_matrix_UB_22      0.0386841000
_diffrn_orient_matrix_UB_23      -0.0213464000
_diffrn_orient_matrix_UB_31      0.0000255000
_diffrn_orient_matrix_UB_32      0.2582639000
_diffrn_orient_matrix_UB_33      0.0129043000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4348
_reflns_number_total             5306
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_special_details          
;
 _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 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0813
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+8.5685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1978
_refine_ls_wR_factor_ref         0.2039
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.591(5)
 0.409(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C8(H8), C19(H19), C20(H20), C22(H22), C24(H24), C25(H25),
 C30(H30), C31(H31), C32(H32), C33(H33), C42(H42), C46(H46), C2(H2), C3(H3),
 C5(H5), C9(H9), C11(H11), C15(H15), C17(H17), C18(H18), C23(H23), C26(H26),
 C27(H27), C28(H28), C29(H29), C37(H37)
;
_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 0.95844(9) 0.2123(3) 0.49359(7) 0.0642(5) Uani 1 1 d . . . . .
C43 C 1.0000 0.0000 0.5000 0.0338(16) Uani 1 2 d S T P . .
S2 S 0.53533(9) 0.7133(4) 0.49340(9) 0.0837(7) Uani 1 1 d . . . . .
C45 C 0.5000 0.5000 0.5000 0.045(2) Uani 1 2 d S T P . .
C1 C 0.5531(2) 0.6021(8) 0.33222(16) 0.0219(9) Uani 1 1 d . . . . .
H1 H 0.5566 0.4704 0.3121 0.026 Uiso 1 1 calc R . . . .
C4 C 0.4027(2) 0.5307(8) 0.33766(17) 0.0232(9) Uani 1 1 d . . . . .
H4 H 0.4100 0.6391 0.3664 0.028 Uiso 1 1 calc R . . . .
C6 C 0.35684(19) 0.3555(7) 0.33085(17) 0.0220(9) Uani 1 1 d . . . . .
C7 C 0.34200(19) 0.2034(7) 0.28600(16) 0.0215(9) Uani 1 1 d . . . . .
C8 C 0.69201(19) 0.7669(7) 0.48359(18) 0.0229(9) Uani 1 1 d . . . . .
H8 H 0.7026 0.6470 0.4639 0.027 Uiso 1 1 calc R . . . .
C10 C 0.70115(19) 0.9379(7) 0.57052(18) 0.0220(9) Uani 1 1 d . . . . .
C13 C 0.43671(19) 0.5475(7) 0.30381(16) 0.0201(9) Uani 1 1 d . . . . .
C14 C 0.65171(19) 0.9452(7) 0.45495(17) 0.0203(9) Uani 1 1 d . . . . .
C19 C 0.3342(2) 0.3109(8) 0.37298(18) 0.0265(10) Uani 1 1 d . . . . .
H19 H 0.3419 0.4206 0.4015 0.032 Uiso 1 1 calc R . . . .
C20 C 0.4914(2) 0.9090(7) 0.34682(17) 0.0222(9) Uani 1 1 d . . . . .
H20 H 0.4524 0.9882 0.3370 0.027 Uiso 1 1 calc R . . . .
C22 C 0.28434(19) -0.0345(8) 0.32860(17) 0.0237(9) Uani 1 1 d . . . . .
H22 H 0.2600 -0.1681 0.3277 0.028 Uiso 1 1 calc R . . . .
C24 C 0.67139(19) 1.1334(7) 0.54205(18) 0.0238(9) Uani 1 1 d . . . . .
H24 H 0.6677 1.2657 0.5619 0.029 Uiso 1 1 calc R . . . .
C25 C 0.4193(2) 0.4015(8) 0.25726(16) 0.0238(9) Uani 1 1 d . . . . .
H25 H 0.4402 0.4165 0.2319 0.029 Uiso 1 1 calc R . . . .
C30 C 0.71640(19) 0.7649(7) 0.54053(18) 0.0221(9) Uani 1 1 d . . . . .
H30 H 0.7438 0.6441 0.5592 0.027 Uiso 1 1 calc R . . . .
C31 C 0.30291(19) 0.0129(8) 0.28524(17) 0.0242(9) Uani 1 1 d . . . . .
H31 H 0.2892 -0.0844 0.2540 0.029 Uiso 1 1 calc R . . . .
C32 C 0.6471(2) 1.1388(7) 0.48546(19) 0.0245(9) Uani 1 1 d . . . . .
H32 H 0.6271 1.2742 0.4671 0.029 Uiso 1 1 calc R . . . .
C33 C 0.6072(2) 0.7002(7) 0.36930(17) 0.0227(9) Uani 1 1 d . . . . .
H33 H 0.6471 0.6343 0.3743 0.027 Uiso 1 1 calc R . . . .
C38 C 0.30122(19) 0.1141(8) 0.37468(17) 0.0231(9) Uani 1 1 d . . . . .
C40 C 0.60383(19) 0.8959(7) 0.39957(17) 0.0207(9) Uani 1 1 d . . . . .
C42 C 0.3727(2) 0.2385(8) 0.24821(16) 0.0237(9) Uani 1 1 d . . . . .
H42 H 0.3608 0.1478 0.2159 0.028 Uiso 1 1 calc R . . . .
C44 C 0.4938(2) 0.6936(8) 0.32402(16) 0.0217(9) Uani 1 1 d . . . . .
C46 C 0.5452(2) 1.0077(7) 0.38341(18) 0.0227(9) Uani 1 1 d . . . . .
H46 H 0.5425 1.1549 0.3981 0.027 Uiso 1 1 calc R . . . .
C2 C 0.8396(2) 0.5295(8) 0.4028(2) 0.0303(11) Uani 1 1 d . . . . .
H2 H 0.8561 0.6776 0.4153 0.036 Uiso 1 1 calc R . . . .
C3 C 0.9826(2) 0.5201(8) 0.69545(19) 0.0317(11) Uani 1 1 d . . . . .
H3 H 0.9620 0.6543 0.7013 0.038 Uiso 1 1 calc R . . . .
C5 C 0.8555(2) 0.6445(8) 0.5158(2) 0.0306(11) Uani 1 1 d . . . . .
H5 H 0.8541 0.7824 0.4960 0.037 Uiso 1 1 calc R . . . .
C9 C 1.1725(2) 0.0647(9) 0.73813(17) 0.0327(11) Uani 1 1 d . . . . .
H9 H 1.2161 0.0445 0.7586 0.039 Uiso 1 1 calc R . . . .
C11 C 1.1394(2) 0.2254(10) 0.75436(17) 0.0359(12) Uani 1 1 d . . . . .
H11 H 1.1599 0.3077 0.7873 0.043 Uiso 1 1 calc R . . . .
C12 C 0.9523(2) 0.3802(8) 0.64934(18) 0.0258(10) Uani 1 1 d . . . . .
C15 C 0.8495(2) 0.4324(8) 0.35810(19) 0.0295(10) Uani 1 1 d . . . . .
H15 H 0.8734 0.5143 0.3410 0.035 Uiso 1 1 calc R . . . .
C16 C 1.0445(2) 0.1277(8) 0.67761(16) 0.0221(9) Uani 1 1 d . . . . .
C17 C 0.7718(2) 0.2160(8) 0.40314(19) 0.0292(10) Uani 1 1 d . . . . .
H17 H 0.7416 0.1486 0.4159 0.035 Uiso 1 1 calc R . . . .
C18 C 1.0785(2) -0.0442(7) 0.66366(16) 0.0215(9) Uani 1 1 d . . . . .
H18 H 1.0569 -0.1449 0.6344 0.026 Uiso 1 1 calc R . . . .
C21 C 0.8944(2) 0.4349(7) 0.60172(19) 0.0249(10) Uani 1 1 d . . . . .
C23 C 0.9830(2) 0.1837(7) 0.64266(17) 0.0216(9) Uani 1 1 d . . . . .
H23 H 0.9617 0.0826 0.6134 0.026 Uiso 1 1 calc R . . . .
C26 C 0.8136(2) 0.2715(7) 0.52212(19) 0.0250(9) Uani 1 1 d . . . . .
H26 H 0.7839 0.1529 0.5065 0.030 Uiso 1 1 calc R . . . .
C27 C 0.8501(2) 0.2643(7) 0.57746(19) 0.0248(9) Uani 1 1 d . . . . .
H27 H 0.8448 0.1410 0.5992 0.030 Uiso 1 1 calc R . . . .
C28 C 0.78221(19) 0.1200(8) 0.35829(18) 0.0266(10) Uani 1 1 d . . . . .
H28 H 0.7598 -0.0141 0.3414 0.032 Uiso 1 1 calc R . . . .
C29 C 1.0411(2) 0.4645(9) 0.73180(18) 0.0329(12) Uani 1 1 d . . . . .
H29 H 1.0595 0.5565 0.7635 0.040 Uiso 1 1 calc R . . . .
C34 C 0.8253(2) 0.2195(8) 0.33815(17) 0.0263(10) Uani 1 1 d . . . . .
C35 C 0.82009(19) 0.4513(7) 0.48890(19) 0.0255(10) Uani 1 1 d . . . . .
C36 C 1.0750(2) 0.2737(9) 0.72332(17) 0.0287(11) Uani 1 1 d . . . . .
C37 C 0.8920(2) 0.6340(8) 0.5708(2) 0.0306(11) Uani 1 1 d . . . . .
H37 H 0.9161 0.7644 0.5880 0.037 Uiso 1 1 calc R . . . .
C39 C 0.80546(19) 0.4114(8) 0.42958(19) 0.0262(10) Uani 1 1 d . . . . .
C41 C 1.1428(2) -0.0745(8) 0.69080(17) 0.0258(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C43 1.5280(15) . ?
C43 S1 1.5280(15) 3_756 ?
S2 C45 1.5221(18) . ?
C45 S2 1.5221(18) 3_666 ?
C1 H1 0.9500 . ?
C1 C33 1.387(6) . ?
C1 C44 1.395(6) . ?
C4 H4 0.9500 . ?
C4 C6 1.423(6) . ?
C4 C13 1.376(6) . ?
C6 C7 1.412(6) . ?
C6 C19 1.401(6) . ?
C7 C31 1.417(6) . ?
C7 C42 1.417(6) . ?
C8 H8 0.9500 . ?
C8 C14 1.409(6) . ?
C8 C30 1.393(6) . ?
C10 C24 1.395(6) . ?
C10 C30 1.396(6) . ?
C10 C38 1.488(6) 3_666 ?
C13 C25 1.421(6) . ?
C13 C44 1.482(6) . ?
C14 C32 1.407(6) . ?
C14 C40 1.496(6) . ?
C19 H19 0.9500 . ?
C19 C38 1.379(6) . ?
C20 H20 0.9500 . ?
C20 C44 1.398(6) . ?
C20 C46 1.379(6) . ?
C22 H22 0.9500 . ?
C22 C31 1.376(6) . ?
C22 C38 1.421(6) . ?
C24 H24 0.9500 . ?
C24 C32 1.384(6) . ?
C25 H25 0.9500 . ?
C25 C42 1.379(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C40 1.406(6) . ?
C38 C10 1.488(6) 3_666 ?
C40 C46 1.406(6) . ?
C42 H42 0.9500 . ?
C46 H46 0.9500 . ?
C2 H2 0.9500 . ?
C2 C15 1.391(7) . ?
C2 C39 1.401(6) . ?
C3 H3 0.9500 . ?
C3 C12 1.414(6) . ?
C3 C29 1.369(7) . ?
C5 H5 0.9500 . ?
C5 C35 1.415(7) . ?
C5 C37 1.381(7) . ?
C9 H9 0.9500 . ?
C9 C11 1.360(8) . ?
C9 C41 1.431(6) . ?
C11 H11 0.9500 . ?
C11 C36 1.426(7) . ?
C12 C21 1.487(7) . ?
C12 C23 1.383(6) . ?
C15 H15 0.9500 . ?
C15 C34 1.380(7) . ?
C16 C18 1.393(6) . ?
C16 C23 1.407(6) . ?
C16 C36 1.428(6) . ?
C17 H17 0.9500 . ?
C17 C28 1.398(7) . ?
C17 C39 1.406(7) . ?
C18 H18 0.9500 . ?
C18 C41 1.388(6) . ?
C21 C27 1.394(6) . ?
C21 C37 1.404(7) . ?
C23 H23 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.389(7) . ?
C26 C35 1.402(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C34 1.397(6) . ?
C29 H29 0.9500 . ?
C29 C36 1.414(7) . ?
C34 C41 1.488(7) 3_756 ?
C35 C39 1.487(7) . ?
C37 H37 0.9500 . ?
C41 C34 1.488(7) 3_756 ?

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
S1 C43 S1 180.0 3_756 . ?
S2 C45 S2 180.0 . 3_666 ?
C33 C1 H1 119.4 . . ?
C33 C1 C44 121.1(4) . . ?
C44 C1 H1 119.4 . . ?
C6 C4 H4 119.1 . . ?
C13 C4 H4 119.1 . . ?
C13 C4 C6 121.9(4) . . ?
C7 C6 C4 119.8(4) . . ?
C19 C6 C4 119.7(4) . . ?
C19 C6 C7 119.7(4) . . ?
C6 C7 C31 117.5(4) . . ?
C6 C7 C42 117.5(4) . . ?
C31 C7 C42 124.6(4) . . ?
C14 C8 H8 119.7 . . ?
C30 C8 H8 119.7 . . ?
C30 C8 C14 120.6(4) . . ?
C24 C10 C30 117.3(4) . . ?
C24 C10 C38 120.2(4) . 3_666 ?
C30 C10 C38 120.0(4) . 3_666 ?
C4 C13 C25 117.6(4) . . ?
C4 C13 C44 115.8(4) . . ?
C25 C13 C44 126.0(4) . . ?
C8 C14 C40 118.9(4) . . ?
C32 C14 C8 117.0(4) . . ?
C32 C14 C40 121.8(4) . . ?
C6 C19 H19 118.7 . . ?
C38 C19 C6 122.6(4) . . ?
C38 C19 H19 118.7 . . ?
C44 C20 H20 119.7 . . ?
C46 C20 H20 119.7 . . ?
C46 C20 C44 120.6(4) . . ?
C31 C22 H22 119.6 . . ?
C31 C22 C38 120.7(4) . . ?
C38 C22 H22 119.6 . . ?
C10 C24 H24 119.3 . . ?
C32 C24 C10 121.4(4) . . ?
C32 C24 H24 119.3 . . ?
C13 C25 H25 119.4 . . ?
C42 C25 C13 121.2(4) . . ?
C42 C25 H25 119.4 . . ?
C8 C30 C10 120.9(4) . . ?
C8 C30 H30 119.5 . . ?
C10 C30 H30 119.5 . . ?
C7 C31 H31 119.2 . . ?
C22 C31 C7 121.6(4) . . ?
C22 C31 H31 119.2 . . ?
C14 C32 H32 119.7 . . ?
C24 C32 C14 120.5(4) . . ?
C24 C32 H32 119.7 . . ?
C1 C33 H33 119.5 . . ?
C1 C33 C40 120.9(4) . . ?
C40 C33 H33 119.5 . . ?
C19 C38 C10 114.2(4) . 3_666 ?
C19 C38 C22 117.5(4) . . ?
C22 C38 C10 127.2(4) . 3_666 ?
C33 C40 C14 122.3(4) . . ?
C33 C40 C46 116.3(4) . . ?
C46 C40 C14 119.0(4) . . ?
C7 C42 H42 119.3 . . ?
C25 C42 C7 121.4(4) . . ?
C25 C42 H42 119.3 . . ?
C1 C44 C13 120.8(4) . . ?
C1 C44 C20 117.5(4) . . ?
C20 C44 C13 120.2(4) . . ?
C20 C46 C40 121.7(4) . . ?
C20 C46 H46 119.1 . . ?
C40 C46 H46 119.1 . . ?
C15 C2 H2 119.6 . . ?
C15 C2 C39 120.7(4) . . ?
C39 C2 H2 119.6 . . ?
C12 C3 H3 119.6 . . ?
C29 C3 H3 119.6 . . ?
C29 C3 C12 120.7(5) . . ?
C35 C5 H5 119.8 . . ?
C37 C5 H5 119.8 . . ?
C37 C5 C35 120.4(4) . . ?
C11 C9 H9 119.4 . . ?
C11 C9 C41 121.2(4) . . ?
C41 C9 H9 119.4 . . ?
C9 C11 H11 119.1 . . ?
C9 C11 C36 121.9(4) . . ?
C36 C11 H11 119.1 . . ?
C3 C12 C21 127.3(4) . . ?
C23 C12 C3 118.1(4) . . ?
C23 C12 C21 113.9(4) . . ?
C2 C15 H15 119.3 . . ?
C34 C15 C2 121.3(4) . . ?
C34 C15 H15 119.3 . . ?
C18 C16 C23 120.8(4) . . ?
C18 C16 C36 120.0(4) . . ?
C23 C16 C36 118.5(4) . . ?
C28 C17 H17 119.7 . . ?
C28 C17 C39 120.7(4) . . ?
C39 C17 H17 119.7 . . ?
C16 C18 H18 118.7 . . ?
C41 C18 C16 122.7(4) . . ?
C41 C18 H18 118.7 . . ?
C27 C21 C12 120.5(4) . . ?
C27 C21 C37 116.9(4) . . ?
C37 C21 C12 120.0(4) . . ?
C12 C23 C16 122.5(4) . . ?
C12 C23 H23 118.7 . . ?
C16 C23 H23 118.7 . . ?
C27 C26 H26 119.5 . . ?
C27 C26 C35 121.0(4) . . ?
C35 C26 H26 119.5 . . ?
C21 C27 H27 119.4 . . ?
C26 C27 C21 121.1(4) . . ?
C26 C27 H27 119.4 . . ?
C17 C28 H28 119.7 . . ?
C34 C28 C17 120.5(4) . . ?
C34 C28 H28 119.7 . . ?
C3 C29 H29 119.2 . . ?
C3 C29 C36 121.7(4) . . ?
C36 C29 H29 119.2 . . ?
C15 C34 C28 117.9(5) . . ?
C15 C34 C41 120.1(4) . 3_756 ?
C28 C34 C41 119.8(4) . 3_756 ?
C5 C35 C39 121.3(4) . . ?
C26 C35 C5 116.8(4) . . ?
C26 C35 C39 119.9(4) . . ?
C11 C36 C16 116.8(4) . . ?
C29 C36 C11 124.9(4) . . ?
C29 C36 C16 118.1(4) . . ?
C5 C37 C21 121.5(4) . . ?
C5 C37 H37 119.2 . . ?
C21 C37 H37 119.2 . . ?
C2 C39 C17 116.9(4) . . ?
C2 C39 C35 119.5(4) . . ?
C17 C39 C35 121.2(4) . . ?
C9 C41 C34 126.7(4) . 3_756 ?
C18 C41 C9 117.0(4) . . ?
C18 C41 C34 115.4(4) . 3_756 ?

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
C1 C33 C40 C14 151.4(4) . . . . ?
C1 C33 C40 C46 -10.8(6) . . . . ?
C4 C6 C7 C31 171.3(4) . . . . ?
C4 C6 C7 C42 -2.1(6) . . . . ?
C4 C6 C19 C38 -165.1(4) . . . . ?
C4 C13 C25 C42 -4.1(6) . . . . ?
C4 C13 C44 C1 120.3(4) . . . . ?
C4 C13 C44 C20 -45.1(5) . . . . ?
C6 C4 C13 C25 7.7(6) . . . . ?
C6 C4 C13 C44 -163.9(4) . . . . ?
C6 C7 C31 C22 -5.5(6) . . . . ?
C6 C7 C42 C25 5.7(6) . . . . ?
C6 C19 C38 C10 161.7(4) . . . 3_666 ?
C6 C19 C38 C22 -6.8(7) . . . . ?
C7 C6 C19 C38 4.6(7) . . . . ?
C8 C14 C32 C24 -12.0(6) . . . . ?
C8 C14 C40 C33 -16.1(6) . . . . ?
C8 C14 C40 C46 145.6(4) . . . . ?
C10 C24 C32 C14 0.1(6) . . . . ?
C13 C4 C6 C7 -4.7(6) . . . . ?
C13 C4 C6 C19 165.0(4) . . . . ?
C13 C25 C42 C7 -2.6(6) . . . . ?
C14 C8 C30 C10 0.5(6) . . . . ?
C14 C40 C46 C20 -151.5(4) . . . . ?
C19 C6 C7 C31 1.6(6) . . . . ?
C19 C6 C7 C42 -171.8(4) . . . . ?
C24 C10 C30 C8 -12.4(6) . . . . ?
C25 C13 C44 C1 -50.6(6) . . . . ?
C25 C13 C44 C20 144.0(4) . . . . ?
C30 C8 C14 C32 11.6(6) . . . . ?
C30 C8 C14 C40 -151.5(4) . . . . ?
C30 C10 C24 C32 12.1(6) . . . . ?
C31 C7 C42 C25 -167.2(4) . . . . ?
C31 C22 C38 C10 -164.0(4) . . . 3_666 ?
C31 C22 C38 C19 2.8(6) . . . . ?
C32 C14 C40 C33 -178.5(4) . . . . ?
C32 C14 C40 C46 -16.7(6) . . . . ?
C33 C1 C44 C13 -154.7(4) . . . . ?
C33 C1 C44 C20 11.2(6) . . . . ?
C33 C40 C46 C20 11.4(6) . . . . ?
C38 C10 C24 C32 -149.8(4) 3_666 . . . ?
C38 C10 C30 C8 149.6(4) 3_666 . . . ?
C38 C22 C31 C7 3.3(6) . . . . ?
C40 C14 C32 C24 150.7(4) . . . . ?
C42 C7 C31 C22 167.4(4) . . . . ?
C44 C1 C33 C40 -0.3(6) . . . . ?
C44 C13 C25 C42 166.6(4) . . . . ?
C44 C20 C46 C40 -0.7(6) . . . . ?
C46 C20 C44 C1 -10.7(6) . . . . ?
C46 C20 C44 C13 155.3(4) . . . . ?
C2 C15 C34 C28 10.1(6) . . . . ?
C2 C15 C34 C41 -152.8(4) . . . 3_756 ?
C3 C12 C21 C27 -142.3(4) . . . . ?
C3 C12 C21 C37 56.7(6) . . . . ?
C3 C12 C23 C16 -4.7(6) . . . . ?
C3 C29 C36 C11 169.7(4) . . . . ?
C3 C29 C36 C16 -4.8(7) . . . . ?
C5 C35 C39 C2 16.4(6) . . . . ?
C5 C35 C39 C17 178.2(4) . . . . ?
C9 C11 C36 C16 6.9(7) . . . . ?
C9 C11 C36 C29 -167.7(5) . . . . ?
C11 C9 C41 C18 -2.5(7) . . . . ?
C11 C9 C41 C34 166.3(4) . . . 3_756 ?
C12 C3 C29 C36 3.5(7) . . . . ?
C12 C21 C27 C26 -149.7(4) . . . . ?
C12 C21 C37 C5 150.5(4) . . . . ?
C15 C2 C39 C17 -12.3(6) . . . . ?
C15 C2 C39 C35 150.3(4) . . . . ?
C16 C18 C41 C9 6.2(6) . . . . ?
C16 C18 C41 C34 -163.8(4) . . . 3_756 ?
C17 C28 C34 C15 -9.9(6) . . . . ?
C17 C28 C34 C41 153.0(4) . . . 3_756 ?
C18 C16 C23 C12 -167.0(4) . . . . ?
C18 C16 C36 C11 -3.1(6) . . . . ?
C18 C16 C36 C29 171.8(4) . . . . ?
C21 C12 C23 C16 167.0(4) . . . . ?
C23 C12 C21 C27 47.0(5) . . . . ?
C23 C12 C21 C37 -114.0(5) . . . . ?
C23 C16 C18 C41 166.8(4) . . . . ?
C23 C16 C36 C11 -173.6(4) . . . . ?
C23 C16 C36 C29 1.4(6) . . . . ?
C26 C35 C39 C2 -147.0(4) . . . . ?
C26 C35 C39 C17 14.8(6) . . . . ?
C27 C21 C37 C5 -11.2(6) . . . . ?
C27 C26 C35 C5 -12.2(6) . . . . ?
C27 C26 C35 C39 151.9(4) . . . . ?
C28 C17 C39 C2 12.4(6) . . . . ?
C28 C17 C39 C35 -149.9(4) . . . . ?
C29 C3 C12 C21 -169.1(4) . . . . ?
C29 C3 C12 C23 1.2(6) . . . . ?
C35 C5 C37 C21 -1.2(7) . . . . ?
C35 C26 C27 C21 -0.2(6) . . . . ?
C36 C16 C18 C41 -3.4(6) . . . . ?
C36 C16 C23 C12 3.3(6) . . . . ?
C37 C5 C35 C26 12.8(6) . . . . ?
C37 C5 C35 C39 -151.1(4) . . . . ?
C37 C21 C27 C26 11.9(6) . . . . ?
C39 C2 C15 C34 1.2(7) . . . . ?
C39 C17 C28 C34 -1.4(6) . . . . ?
C41 C9 C11 C36 -4.1(7) . . . . ?


_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 1.675
_oxdiff_exptl_absorpt_empirical_full_min 0.478
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.591(5)
2 0.409(5)

####################################################################### 
# 
# 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_CN2P8PC60
_database_code_depnum_ccdc_archive 'CCDC 2106517'
loop_
_audit_author_name
_audit_author_address
'Tan Yuanzhi'
;Xiamen University
China
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-08-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C S2), C68 H44, C60'
_chemical_formula_sum            'C130 H44 S4'
_chemical_formula_weight         1733.89
_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                   11.9720(2)
_cell_length_b                   21.5606(4)
_cell_length_c                   15.2604(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.313(2)
_cell_angle_gamma                90
_cell_volume                     3875.43(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8441
_cell_measurement_temperature    99.8(7)
_cell_measurement_theta_max      74.9630
_cell_measurement_theta_min      4.0680
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    1.631
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25631
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.477
_diffrn_reflns_theta_min         3.587
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.8(7)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  33.00   1.00    1.51    --  -42.72  92.00-172.00  112
  2  ω      3.00  46.00   1.00    1.51    --   42.72 -92.00  75.00   43
  3  ω   -128.00-101.00   1.00    6.02    --  -96.00 -92.00  75.00   27
  4  ω    -52.00 -25.00   1.00    6.02    --  -96.00  92.00-172.00   27
  5  ω     37.00 108.00   1.00    6.02    --  109.46 -92.00  75.00   71
  6  ω    102.00 152.00   1.00    6.02    --  109.46  92.00-172.00   50
  7  ω   -118.00 -83.00   1.00    1.51    --  -42.72-125.00-180.00   35
  8  ω   -114.00 -84.00   1.00    1.51    --  -42.72-125.00-150.00   30
  9  ω    -24.00  17.00   1.00    1.51    --  -42.72  19.00 -60.00   41
 10  ω   -100.00 -70.00   1.00    1.51    --  -42.72-125.00-120.00   30
 11  ω     10.00  41.00   1.00    1.51    --   42.72  89.00 -43.27   31
 12  ω    -90.00 -25.00   1.00    6.02    --  -96.00 125.00-180.00   65
 13  ω   -107.00 -67.00   1.00    6.02    --  -96.00 -77.00 120.00   40
 14  ω    -51.00 -19.00   1.00    6.02    --  -96.00  45.00   0.00   32
 15  ω   -170.00-142.00   1.00    6.02    --  -96.00 -77.00 120.00   28
 16  ω    -51.00 -19.00   1.00    6.02    --  -96.00  45.00 -60.00   32
 17  ω    -51.00 -26.00   1.00    6.02    --  -96.00  45.00  60.00   25
 18  ω    -71.00 -33.00   1.00    6.02    --  -96.00  61.00 -30.00   38
 19  ω    -50.00 -19.00   1.00    6.02    --  -96.00  45.00 120.00   31
 20  ω    -51.00 -19.00   1.00    6.02    --  -96.00  45.00 150.00   32
 21  ω    -71.00 -35.00   1.00    6.02    --  -96.00  61.00  30.00   36
 22  ω    -50.00 -25.00   1.00    6.02    --  -96.00  45.00-180.00   25
 23  ω    -50.00 -20.00   1.00    6.02    --  -96.00  45.00  30.00   30
 24  ω    -59.00 -21.00   1.00    6.02    --  -96.00  61.00-180.00   38
 25  ω     35.00  75.00   1.00    6.02    --  109.46 -77.00 120.00   40
 26  ω     36.00 104.00   1.00    6.02    --  109.46 -77.00-120.00   68
 27  ω     71.00 113.00   1.00    6.02    --  109.46-125.00-120.00   42
 28  ω    131.00 172.00   1.00    6.02    --  109.46  45.00  90.00   41
 29  ω     98.00 128.00   1.00    6.02    --  109.46  45.00  90.00   30
 30  ω     78.00 105.00   1.00    6.02    --  109.46 -77.00 120.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0299792000
_diffrn_orient_matrix_UB_12      -0.0437986000
_diffrn_orient_matrix_UB_13      -0.0805956000
_diffrn_orient_matrix_UB_21      0.0411660000
_diffrn_orient_matrix_UB_22      0.0492058000
_diffrn_orient_matrix_UB_23      -0.0601397000
_diffrn_orient_matrix_UB_31      0.1204616000
_diffrn_orient_matrix_UB_32      -0.0276728000
_diffrn_orient_matrix_UB_33      0.0204950000
_diffrn_oxdiff_digest_frames     
;
0104ed196779a61e65aa7979ebe1f348e701197f414
;
_diffrn_oxdiff_digest_hkl        
;
01ce5eecd7038591f6e16447eef5a3295c5eca
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5652
_reflns_number_total             6934
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         6934
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0568P)²+2.3071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1261
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G),
 C00I(H00I), C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010)
;
_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
S001 S 0.23402(7) 0.51211(4) 0.12107(5) 0.0583(2) Uani 1 1 d . . . . .
S002 S 0.12129(12) 0.49159(4) -0.07315(5) 0.0852(4) Uani 1 1 d . . . . .
C003 C 0.41519(16) 0.65612(9) 0.25572(14) 0.0221(4) Uani 1 1 d . . . . .
C004 C 0.45751(16) 0.32005(9) 0.28846(14) 0.0227(4) Uani 1 1 d . . . . .
C005 C 0.49763(16) 0.37605(9) 0.24678(14) 0.0221(4) Uani 1 1 d . . . . .
C006 C 0.24956(17) 0.19763(8) 0.40994(13) 0.0222(4) Uani 1 1 d . . . . .
C007 C -0.01630(17) 0.17393(8) 0.55875(14) 0.0228(4) Uani 1 1 d . . . . .
C008 C 0.54127(16) 0.48703(9) 0.15924(14) 0.0234(4) Uani 1 1 d . . . . .
C009 C 0.49585(16) 0.48860(9) 0.23876(14) 0.0221(4) Uani 1 1 d . . . . .
C00A C -0.21623(17) 0.18609(9) 0.56368(14) 0.0241(4) Uani 1 1 d . . . . .
H00A H -0.2932 0.1797 0.5368 0.029 Uiso 1 1 calc R . . . .
C00B C 0.35826(16) 0.71235(9) 0.37800(14) 0.0227(4) Uani 1 1 d . . . . .
H00B H 0.3670 0.7200 0.4402 0.027 Uiso 1 1 calc R . . . .
C00C C 0.27715(16) 0.74567(8) 0.31864(13) 0.0218(4) Uani 1 1 d . . . . .
C00D C 0.40914(16) 0.27248(9) 0.42023(14) 0.0233(4) Uani 1 1 d . . . . .
H00D H 0.4187 0.2702 0.4833 0.028 Uiso 1 1 calc R . . . .
C00E C 0.05055(17) 0.18251(9) 0.41392(14) 0.0244(4) Uani 1 1 d . . . . .
H00E H -0.0260 0.1821 0.3835 0.029 Uiso 1 1 calc R . . . .
C00F C 0.33036(16) 0.23201(9) 0.27605(13) 0.0229(4) Uani 1 1 d . . . . .
H00F H 0.2851 0.2023 0.2398 0.027 Uiso 1 1 calc R . . . .
C00G C 0.18923(17) 0.16158(9) 0.54455(14) 0.0241(4) Uani 1 1 d . . . . .
H00G H 0.2082 0.1468 0.6040 0.029 Uiso 1 1 calc R . . . .
C00H C -0.19107(17) 0.21719(8) 0.64555(13) 0.0221(4) Uani 1 1 d . . . . .
C00I C 0.00800(17) 0.19894(9) 0.64475(14) 0.0234(4) Uani 1 1 d . . . . .
H00I H 0.0846 0.2014 0.6746 0.028 Uiso 1 1 calc R . . . .
C00J C 0.47637(16) 0.43276(9) 0.28130(14) 0.0228(4) Uani 1 1 d . . . . .
H00J H 0.4477 0.4343 0.3354 0.027 Uiso 1 1 calc R . . . .
C00K C 0.46807(16) 0.60013(9) 0.22450(14) 0.0227(4) Uani 1 1 d . . . . .
C00L C 0.42575(16) 0.66839(9) 0.34682(14) 0.0230(4) Uani 1 1 d . . . . .
H00L H 0.4802 0.6462 0.3880 0.028 Uiso 1 1 calc R . . . .
C00M C 0.51325(17) 0.59826(9) 0.14444(14) 0.0248(4) Uani 1 1 d . . . . .
H00M H 0.5173 0.6354 0.1116 0.030 Uiso 1 1 calc R . . . .
C00N C 0.27310(16) 0.73703(9) 0.22755(14) 0.0227(4) Uani 1 1 d . . . . .
H00N H 0.2229 0.7615 0.1862 0.027 Uiso 1 1 calc R . . . .
C00O C 0.54541(16) 0.37452(9) 0.16794(14) 0.0250(4) Uani 1 1 d . . . . .
H00O H 0.5614 0.3357 0.1435 0.030 Uiso 1 1 calc R . . . .
C00P C 0.33385(16) 0.23165(8) 0.36799(13) 0.0216(4) Uani 1 1 d . . . . .
C00Q C 0.56887(17) 0.42831(9) 0.12649(14) 0.0258(4) Uani 1 1 d . . . . .
H00Q H 0.6039 0.4262 0.0754 0.031 Uiso 1 1 calc R . . . .
C00R C 0.27485(17) 0.17570(9) 0.49762(14) 0.0236(4) Uani 1 1 d . . . . .
H00R H 0.3519 0.1704 0.5253 0.028 Uiso 1 1 calc R . . . .
C00S C 0.07490(17) 0.16889(8) 0.50531(14) 0.0232(4) Uani 1 1 d . . . . .
C00T C 0.13675(17) 0.19648(9) 0.36777(14) 0.0240(4) Uani 1 1 d . . . . .
H00T H 0.1184 0.2055 0.3059 0.029 Uiso 1 1 calc R . . . .
C00U C 0.46950(16) 0.31585(9) 0.38129(14) 0.0238(4) Uani 1 1 d . . . . .
H00U H 0.5198 0.3432 0.4179 0.029 Uiso 1 1 calc R . . . .
C00V C 0.39193(16) 0.27510(9) 0.23698(14) 0.0236(4) Uani 1 1 d . . . . .
H00V H 0.3895 0.2741 0.1744 0.028 Uiso 1 1 calc R . . . .
C00W C -0.13079(17) 0.16459(9) 0.52152(14) 0.0244(4) Uani 1 1 d . . . . .
H00W H -0.1500 0.1432 0.4665 0.029 Uiso 1 1 calc R . . . .
C00X C 0.55105(17) 0.54371(9) 0.11388(14) 0.0256(4) Uani 1 1 d . . . . .
H00X H 0.5841 0.5439 0.0618 0.031 Uiso 1 1 calc R . . . .
C00Y C -0.07736(17) 0.22002(9) 0.68681(14) 0.0231(4) Uani 1 1 d . . . . .
H00Y H -0.0584 0.2368 0.7451 0.028 Uiso 1 1 calc R . . . .
C00Z C 0.46306(16) 0.54601(9) 0.27084(14) 0.0228(4) Uani 1 1 d . . . . .
H00Z H 0.4368 0.5472 0.3260 0.027 Uiso 1 1 calc R . . . .
C010 C 0.34148(17) 0.69315(9) 0.19654(14) 0.0239(4) Uani 1 1 d . . . . .
H010 H 0.3380 0.6883 0.1342 0.029 Uiso 1 1 calc R . . . .
C011 C 0.0347(2) 0.66343(9) 0.50731(16) 0.0353(5) Uani 1 1 d . . . . .
C012 C 0.1267(2) 0.64516(10) 0.46989(17) 0.0365(5) Uani 1 1 d . . . . .
C013 C -0.2159(2) 0.40188(10) 0.38833(17) 0.0377(6) Uani 1 1 d . . . . .
C014 C 0.0001(2) 0.61328(11) 0.33233(17) 0.0406(6) Uani 1 1 d . . . . .
C015 C 0.1764(2) 0.50179(10) 0.02330(18) 0.0394(6) Uani 1 1 d . . . . .
C016 C -0.1198(2) 0.38339(10) 0.34938(17) 0.0391(6) Uani 1 1 d . . . . .
C017 C -0.0308(2) 0.35138(10) 0.40019(17) 0.0376(5) Uani 1 1 d . . . . .
C018 C -0.0965(2) 0.43206(11) 0.28914(16) 0.0385(6) Uani 1 1 d . . . . .
C019 C 0.1534(2) 0.36136(10) 0.4818(2) 0.0417(6) Uani 1 1 d . . . . .
C01A C -0.21986(19) 0.38822(10) 0.47704(18) 0.0376(6) Uani 1 1 d . . . . .
C01B C -0.26034(19) 0.43430(11) 0.53269(18) 0.0396(6) Uani 1 1 d . . . . .
C01C C 0.0144(2) 0.44658(11) 0.28307(16) 0.0410(6) Uani 1 1 d . . . . .
C01D C -0.1872(2) 0.58830(11) 0.34195(18) 0.0426(6) Uani 1 1 d . . . . .
C01E C -0.0962(2) 0.63232(10) 0.37121(18) 0.0411(6) Uani 1 1 d . . . . .
C01F C -0.0794(2) 0.65697(10) 0.45743(18) 0.0384(6) Uani 1 1 d . . . . .
C01G C -0.29521(19) 0.49262(12) 0.4979(2) 0.0417(6) Uani 1 1 d . . . . .
C01H C -0.2525(2) 0.46207(12) 0.35259(18) 0.0418(6) Uani 1 1 d . . . . .
C01I C 0.1921(2) 0.57018(12) 0.37936(18) 0.0428(6) Uani 1 1 d . . . . .
C01J C 0.1089(2) 0.61968(11) 0.38043(17) 0.0395(6) Uani 1 1 d . . . . .
C01K C -0.2576(2) 0.57095(12) 0.4011(2) 0.0460(7) Uani 1 1 d . . . . .
C01L C 0.2638(2) 0.45202(12) 0.4494(2) 0.0440(6) Uani 1 1 d . . . . .
C01M C 0.1074(2) 0.41339(12) 0.33622(18) 0.0433(6) Uani 1 1 d . . . . .
C01N C 0.1988(2) 0.45719(12) 0.36526(19) 0.0434(6) Uani 1 1 d . . . . .
C01O C 0.0854(2) 0.36657(10) 0.39364(18) 0.0396(6) Uani 1 1 d . . . . .
C01P C 0.2412(2) 0.40325(11) 0.5097(2) 0.0431(6) Uani 1 1 d . . . . .
C01Q C -0.0315(2) 0.55763(11) 0.28030(16) 0.0433(6) Uani 1 1 d . . . . .
C01R C -0.1471(2) 0.54255(11) 0.28659(17) 0.0431(6) Uani 1 1 d . . . . .
C01S C 0.0477(2) 0.51092(12) 0.27889(16) 0.0428(6) Uani 1 1 d . . . . .
C01T C -0.1791(2) 0.48054(11) 0.29147(17) 0.0409(6) Uani 1 1 d . . . . .
C01U C -0.29114(19) 0.50603(12) 0.40611(19) 0.0420(6) Uani 1 1 d . . . . .
C01V C 0.1618(2) 0.51702(12) 0.32949(19) 0.0450(6) 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
S001 C015 1.544(3) . ?
S002 C015 1.517(3) . ?
C003 C00K 1.481(3) . ?
C003 C00L 1.399(3) . ?
C003 C010 1.395(3) . ?
C004 C005 1.484(3) . ?
C004 C00U 1.401(3) . ?
C004 C00V 1.397(3) . ?
C005 C00J 1.373(3) . ?
C005 C00O 1.422(3) . ?
C006 C00P 1.482(3) . ?
C006 C00R 1.400(3) . ?
C006 C00T 1.388(3) . ?
C007 C00I 1.400(3) . ?
C007 C00S 1.479(3) . ?
C007 C00W 1.401(3) . ?
C008 C009 1.416(3) . ?
C008 C00Q 1.421(3) . ?
C008 C00X 1.420(3) . ?
C009 C00J 1.407(3) . ?
C009 C00Z 1.412(3) . ?
C00A H00A 0.9500 . ?
C00A C00H 1.402(3) . ?
C00A C00W 1.382(3) . ?
C00B H00B 0.9500 . ?
C00B C00C 1.402(3) . ?
C00B C00L 1.384(3) . ?
C00C C00H 1.484(3) 3_566 ?
C00C C00N 1.395(3) . ?
C00D H00D 0.9500 . ?
C00D C00P 1.402(3) . ?
C00D C00U 1.380(3) . ?
C00E H00E 0.9500 . ?
C00E C00S 1.404(3) . ?
C00E C00T 1.383(3) . ?
C00F H00F 0.9500 . ?
C00F C00P 1.396(3) . ?
C00F C00V 1.385(3) . ?
C00G H00G 0.9500 . ?
C00G C00R 1.385(3) . ?
C00G C00S 1.401(3) . ?
C00H C00C 1.484(3) 3_566 ?
C00H C00Y 1.395(3) . ?
C00I H00I 0.9500 . ?
C00I C00Y 1.378(3) . ?
C00J H00J 0.9500 . ?
C00K C00M 1.422(3) . ?
C00K C00Z 1.371(3) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00M C00X 1.371(3) . ?
C00N H00N 0.9500 . ?
C00N C010 1.388(3) . ?
C00O H00O 0.9500 . ?
C00O C00Q 1.374(3) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 C012 1.386(4) . ?
C011 C017 1.456(3) 3_566 ?
C011 C01F 1.446(4) . ?
C012 C01A 1.447(4) 3_566 ?
C012 C01J 1.451(4) . ?
C013 C016 1.442(4) . ?
C013 C01A 1.395(4) . ?
C013 C01H 1.445(3) . ?
C014 C01E 1.447(4) . ?
C014 C01J 1.382(4) . ?
C014 C01Q 1.451(4) . ?
C016 C017 1.385(4) . ?
C016 C018 1.455(3) . ?
C017 C011 1.456(3) 3_566 ?
C017 C01O 1.449(4) . ?
C018 C01C 1.384(4) . ?
C018 C01T 1.443(4) . ?
C019 C01F 1.448(4) 3_566 ?
C019 C01O 1.447(4) . ?
C019 C01P 1.393(4) . ?
C01A C012 1.447(4) 3_566 ?
C01A C01B 1.446(4) . ?
C01B C01G 1.399(4) . ?
C01B C01I 1.444(4) 3_566 ?
C01C C01M 1.444(4) . ?
C01C C01S 1.448(4) . ?
C01D C01E 1.454(4) . ?
C01D C01K 1.392(4) . ?
C01D C01R 1.436(4) . ?
C01E C01F 1.400(4) . ?
C01F C019 1.448(4) 3_566 ?
C01G C01L 1.451(4) 3_566 ?
C01G C01U 1.440(4) . ?
C01H C01T 1.448(4) . ?
C01H C01U 1.384(4) . ?
C01I C01B 1.444(4) 3_566 ?
C01I C01J 1.462(4) . ?
C01I C01V 1.388(4) . ?
C01K C01P 1.452(4) 3_566 ?
C01K C01U 1.462(4) . ?
C01L C01G 1.451(4) 3_566 ?
C01L C01N 1.381(4) . ?
C01L C01P 1.454(4) . ?
C01M C01N 1.453(4) . ?
C01M C01O 1.393(4) . ?
C01N C01V 1.439(4) . ?
C01P C01K 1.451(4) 3_566 ?
C01Q C01R 1.441(4) . ?
C01Q C01S 1.386(4) . ?
C01R C01T 1.396(4) . ?
C01S C01V 1.450(4) . ?

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
C00L C003 C00K 120.41(18) . . ?
C010 C003 C00K 121.04(19) . . ?
C010 C003 C00L 117.99(18) . . ?
C00U C004 C005 120.24(18) . . ?
C00V C004 C005 121.05(19) . . ?
C00V C004 C00U 117.98(18) . . ?
C00J C005 C004 117.62(19) . . ?
C00J C005 C00O 118.39(18) . . ?
C00O C005 C004 123.63(18) . . ?
C00R C006 C00P 122.16(18) . . ?
C00T C006 C00P 119.32(18) . . ?
C00T C006 C00R 117.58(19) . . ?
C00I C007 C00S 119.67(18) . . ?
C00I C007 C00W 117.35(19) . . ?
C00W C007 C00S 122.07(19) . . ?
C009 C008 C00Q 118.15(18) . . ?
C009 C008 C00X 118.35(18) . . ?
C00X C008 C00Q 123.4(2) . . ?
C00J C009 C008 119.71(18) . . ?
C00J C009 C00Z 120.70(19) . . ?
C00Z C009 C008 119.42(18) . . ?
C00H C00A H00A 119.5 . . ?
C00W C00A H00A 119.5 . . ?
C00W C00A C00H 121.08(18) . . ?
C00C C00B H00B 119.7 . . ?
C00L C00B H00B 119.7 . . ?
C00L C00B C00C 120.55(19) . . ?
C00B C00C C00H 119.00(18) . 3_566 ?
C00N C00C C00B 118.17(18) . . ?
C00N C00C C00H 122.44(17) . 3_566 ?
C00P C00D H00D 119.5 . . ?
C00U C00D H00D 119.5 . . ?
C00U C00D C00P 120.91(19) . . ?
C00S C00E H00E 119.7 . . ?
C00T C00E H00E 119.7 . . ?
C00T C00E C00S 120.69(19) . . ?
C00P C00F H00F 119.5 . . ?
C00V C00F H00F 119.5 . . ?
C00V C00F C00P 120.91(18) . . ?
C00R C00G H00G 119.6 . . ?
C00R C00G C00S 120.73(19) . . ?
C00S C00G H00G 119.6 . . ?
C00A C00H C00C 122.24(18) . 3_566 ?
C00Y C00H C00A 117.36(18) . . ?
C00Y C00H C00C 119.73(18) . 3_566 ?
C007 C00I H00I 119.4 . . ?
C00Y C00I C007 121.11(19) . . ?
C00Y C00I H00I 119.4 . . ?
C005 C00J C009 121.8(2) . . ?
C005 C00J H00J 119.1 . . ?
C009 C00J H00J 119.1 . . ?
C00M C00K C003 123.33(18) . . ?
C00Z C00K C003 117.84(18) . . ?
C00Z C00K C00M 118.51(18) . . ?
C003 C00L H00L 119.4 . . ?
C00B C00L C003 121.13(18) . . ?
C00B C00L H00L 119.4 . . ?
C00K C00M H00M 119.5 . . ?
C00X C00M C00K 121.04(18) . . ?
C00X C00M H00M 119.5 . . ?
C00C C00N H00N 119.6 . . ?
C010 C00N C00C 120.88(18) . . ?
C010 C00N H00N 119.6 . . ?
C005 C00O H00O 119.5 . . ?
C00Q C00O C005 121.09(18) . . ?
C00Q C00O H00O 119.5 . . ?
C00D C00P C006 118.90(18) . . ?
C00F C00P C006 122.44(17) . . ?
C00F C00P C00D 117.94(18) . . ?
C008 C00Q H00Q 119.7 . . ?
C00O C00Q C008 120.7(2) . . ?
C00O C00Q H00Q 119.7 . . ?
C006 C00R H00R 119.5 . . ?
C00G C00R C006 120.98(18) . . ?
C00G C00R H00R 119.5 . . ?
C00E C00S C007 119.33(18) . . ?
C00G C00S C007 122.25(19) . . ?
C00G C00S C00E 117.47(19) . . ?
C006 C00T H00T 119.3 . . ?
C00E C00T C006 121.38(19) . . ?
C00E C00T H00T 119.3 . . ?
C004 C00U H00U 119.6 . . ?
C00D C00U C004 120.83(18) . . ?
C00D C00U H00U 119.6 . . ?
C004 C00V H00V 119.6 . . ?
C00F C00V C004 120.79(19) . . ?
C00F C00V H00V 119.6 . . ?
C007 C00W H00W 119.5 . . ?
C00A C00W C007 120.99(19) . . ?
C00A C00W H00W 119.5 . . ?
C008 C00X H00X 119.6 . . ?
C00M C00X C008 120.8(2) . . ?
C00M C00X H00X 119.6 . . ?
C00H C00Y H00Y 119.3 . . ?
C00I C00Y C00H 121.37(19) . . ?
C00I C00Y H00Y 119.3 . . ?
C009 C00Z H00Z 119.1 . . ?
C00K C00Z C009 121.8(2) . . ?
C00K C00Z H00Z 119.1 . . ?
C003 C010 H010 119.6 . . ?
C00N C010 C003 120.84(19) . . ?
C00N C010 H010 119.6 . . ?
C012 C011 C017 120.2(2) . 3_566 ?
C012 C011 C01F 120.1(2) . . ?
C01F C011 C017 107.3(2) . 3_566 ?
C011 C012 C01A 120.0(2) . 3_566 ?
C011 C012 C01J 120.1(2) . . ?
C01A C012 C01J 107.9(2) 3_566 . ?
C016 C013 C01H 107.7(2) . . ?
C01A C013 C016 120.7(2) . . ?
C01A C013 C01H 119.7(2) . . ?
C01E C014 C01Q 108.0(2) . . ?
C01J C014 C01E 119.8(2) . . ?
C01J C014 C01Q 120.1(2) . . ?
S002 C015 S001 179.2(2) . . ?
C013 C016 C018 108.6(2) . . ?
C017 C016 C013 119.9(2) . . ?
C017 C016 C018 119.9(2) . . ?
C016 C017 C011 119.8(2) . 3_566 ?
C016 C017 C01O 120.1(2) . . ?
C01O C017 C011 108.3(2) . 3_566 ?
C01C C018 C016 120.0(2) . . ?
C01C C018 C01T 120.5(2) . . ?
C01T C018 C016 107.3(2) . . ?
C01O C019 C01F 108.0(2) . 3_566 ?
C01P C019 C01F 119.8(3) . 3_566 ?
C01P C019 C01O 120.1(2) . . ?
C013 C01A C012 119.4(2) . 3_566 ?
C013 C01A C01B 119.9(2) . . ?
C01B C01A C012 108.6(2) . 3_566 ?
C01G C01B C01A 120.2(2) . . ?
C01G C01B C01I 119.6(2) . 3_566 ?
C01I C01B C01A 107.8(2) 3_566 . ?
C018 C01C C01M 120.2(2) . . ?
C018 C01C C01S 119.6(2) . . ?
C01M C01C C01S 108.0(2) . . ?
C01K C01D C01E 118.9(3) . . ?
C01K C01D C01R 120.1(2) . . ?
C01R C01D C01E 108.5(2) . . ?
C014 C01E C01D 107.3(2) . . ?
C01F C01E C014 120.1(2) . . ?
C01F C01E C01D 120.7(3) . . ?
C011 C01F C019 108.5(2) . 3_566 ?
C01E C01F C011 119.7(2) . . ?
C01E C01F C019 119.8(2) . 3_566 ?
C01B C01G C01L 119.9(3) . 3_566 ?
C01B C01G C01U 119.3(2) . . ?
C01U C01G C01L 108.9(2) . 3_566 ?
C013 C01H C01T 108.2(2) . . ?
C01U C01H C013 120.2(3) . . ?
C01U C01H C01T 119.8(2) . . ?
C01B C01I C01J 108.2(2) 3_566 . ?
C01V C01I C01B 120.2(2) . 3_566 ?
C01V C01I C01J 119.8(2) . . ?
C012 C01J C01I 107.5(2) . . ?
C014 C01J C012 120.2(2) . . ?
C014 C01J C01I 120.0(2) . . ?
C01D C01K C01P 120.6(2) . 3_566 ?
C01D C01K C01U 119.7(3) . . ?
C01P C01K C01U 108.1(2) 3_566 . ?
C01G C01L C01P 107.6(3) 3_566 . ?
C01N C01L C01G 119.7(2) . 3_566 ?
C01N C01L C01P 120.6(2) . . ?
C01C C01M C01N 108.2(2) . . ?
C01O C01M C01C 119.9(2) . . ?
C01O C01M C01N 119.7(3) . . ?
C01L C01N C01M 120.0(2) . . ?
C01L C01N C01V 120.6(2) . . ?
C01V C01N C01M 107.6(2) . . ?
C019 C01O C017 107.8(2) . . ?
C01M C01O C017 119.9(2) . . ?
C01M C01O C019 120.2(2) . . ?
C019 C01P C01K 120.2(3) . 3_566 ?
C019 C01P C01L 119.4(3) . . ?
C01K C01P C01L 107.9(2) 3_566 . ?
C01R C01Q C014 108.1(2) . . ?
C01S C01Q C014 119.8(2) . . ?
C01S C01Q C01R 120.3(2) . . ?
C01D C01R C01Q 108.1(2) . . ?
C01T C01R C01D 120.2(3) . . ?
C01T C01R C01Q 119.7(2) . . ?
C01C C01S C01V 107.7(2) . . ?
C01Q C01S C01C 120.1(2) . . ?
C01Q C01S C01V 120.5(2) . . ?
C018 C01T C01H 108.3(2) . . ?
C01R C01T C018 119.8(2) . . ?
C01R C01T C01H 120.1(2) . . ?
C01G C01U C01K 107.5(2) . . ?
C01H C01U C01G 120.7(2) . . ?
C01H C01U C01K 120.1(3) . . ?
C01I C01V C01N 120.0(3) . . ?
C01I C01V C01S 119.7(2) . . ?
C01N C01V C01S 108.5(2) . . ?


_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 1.388
_oxdiff_exptl_absorpt_empirical_full_min 0.662
####################################################################### 
# 
# 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_CM2P8P
_database_code_depnum_ccdc_archive 'CCDC 2106518'
loop_
_audit_author_name
_audit_author_address
'Tan Yuanzhi'
;Xiamen University
China
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '3(C S2), 4(C30 H20)'
_chemical_formula_sum            'C123 H80 S6'
_chemical_formula_weight         1750.23
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8159(2)
_cell_length_b                   18.1529(4)
_cell_length_c                   25.9016(5)
_cell_angle_alpha                74.817(2)
_cell_angle_beta                 83.098(2)
_cell_angle_gamma                82.344(2)
_cell_volume                     4844.88(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16576
_cell_measurement_temperature    100.0(6)
_cell_measurement_theta_max      65.3890
_cell_measurement_theta_min      2.5260
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    1.690
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.934
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54044
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         65.619
_diffrn_reflns_theta_min         3.441
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.934
_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    -66.00 -38.00   1.00    0.80    --  -41.86 102.00  92.00   28
  2  ω    -27.00   5.00   1.00    0.80    --  -41.86 102.00  92.00   32
  3  ω      7.00  88.00   1.00    0.80    --   43.42-102.00 -10.00   81
  4  ω    -75.00 -11.00   1.00    2.50    --  -89.37 102.00  92.00   64
  5  ω   -133.00-108.00   1.00    2.50    --  -89.37-102.00 -10.00   25
  6  ω     59.00 104.00   1.00    2.50    --   90.93-102.00 -10.00   45
  7  ω   -110.00 -84.00   1.00    0.80    --  -41.86-125.00  30.00   26
  8  ω    -42.00  38.00   1.00    0.80    --  -41.86  37.00  30.00   80
  9  ω    -96.00 -71.00   1.00    0.80    --  -41.86-125.00 150.00   25
 10  ω   -118.00 -71.00   1.00    0.80    --  -41.86-125.00 120.00   47
 11  ω    -38.00  20.00   1.00    0.80    --   43.42 -19.00  90.00   58
 12  ω    -39.00  -3.00   1.00    0.80    --   43.42 -19.00-180.00   36
 13  ω    -31.00  66.00   1.00    0.80    --   43.42 -57.00  30.00   97
 14  ω   -159.00-106.00   1.00    2.50    --  -89.37 -45.00  90.00   53
 15  ω    -35.00 -10.00   1.00    2.50    --  -89.37  30.00  60.00   25
 16  ω    -35.00 -10.00   1.00    2.50    --  -89.37  30.00 120.00   25
 17  ω    -51.00 -13.00   1.00    2.50    --  -89.37  45.00  60.00   38
 18  ω    -35.00  -9.00   1.00    2.50    --  -89.37  30.00-180.00   26
 19  ω    -60.00 -14.00   1.00    2.50    --  -89.37  61.00 120.00   46
 20  ω    -70.00 -18.00   1.00    2.50    --  -89.37  61.00-150.00   52
 21  ω    -35.00 -10.00   1.00    2.50    --  -89.37  30.00-150.00   25
 22  ω    -39.00 -13.00   1.00    2.50    --  -89.37  45.00  30.00   26
 23  ω   -149.00 -83.00   1.00    2.50    --  -89.37 -94.00  90.00   66
 24  ω    -34.00  -9.00   1.00    2.50    --  -89.37  30.00-120.00   25
 25  ω    -46.00 -14.00   1.00    2.50    --  -89.37 125.00  90.00   32
 26  ω     13.00  39.00   1.00    2.50    --   90.93 -45.00 -90.00   26
 27  ω     18.00  71.00   1.00    2.50    --   90.93 -61.00-150.00   53
 28  ω     63.00 104.00   1.00    2.50    --   90.93 -77.00  30.00   41
 29  ω     18.00  44.00   1.00    2.50    --   90.93 -77.00  30.00   26
 30  ω     15.00 109.00   1.00    2.50    --   90.93 -94.00   0.00   94
 31  ω     58.00 105.00   1.00    2.50    --   90.93 -77.00-150.00   47
 32  ω     28.00  54.00   1.00    2.50    --   90.93 -77.00-150.00   26
 33  ω     76.00 113.00   1.00    2.50    --   90.93-125.00 -60.00   37
 34  ω     63.00 154.00   1.00    2.50    --   90.93  61.00 -30.00   91
 35  ω    120.00 152.00   1.00    2.50    --   90.93  61.00  60.00   32
 36  ω     36.00  62.00   1.00    2.50    --   90.93-125.00 -60.00   26
 37  ω     16.00  48.00   1.00    2.50    --   90.93 -45.00-120.00   32
 38  ω     70.00 113.00   1.00    2.50    --   90.93  61.00  60.00   43
 39  ω     46.00  71.00   1.00    2.50    --   90.93 -61.00-180.00   25
 40  ω     93.00 152.00   1.00    2.50    --   90.93 125.00  90.00   59
 41  ω     51.00 102.00   1.00    2.50    --   90.93-125.00-180.00   51
 42  ω     32.00 116.00   1.00    2.50    --   90.93-125.00-150.00   84
 43  ω    112.00 137.00   1.00    2.50    --   90.93 102.00  92.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0013091000
_diffrn_orient_matrix_UB_12      0.0413156000
_diffrn_orient_matrix_UB_13      0.0448210000
_diffrn_orient_matrix_UB_21      0.0408792000
_diffrn_orient_matrix_UB_22      -0.0771672000
_diffrn_orient_matrix_UB_23      0.0388347000
_diffrn_orient_matrix_UB_31      0.1383718000
_diffrn_orient_matrix_UB_32      0.0126129000
_diffrn_orient_matrix_UB_33      -0.0176491000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13267
_reflns_number_total             16337
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.903
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1162
_refine_ls_number_reflns         16337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.055
_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)+(0.0992P)²+4.2028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.1800
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R), C00T(H00T),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012), C013(H013),
 C014(H014), C017(H017), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C),
 C01D(H01D), C01E(H01E), C01H(H01H), C01J(H01J), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01S(H01S), C01T(H01T),
 C01U(H01U), C01W(H01W), C01X(H01X), C020(H020), C021(H021), C022(H022),
 C024(H024), C025(H025), C026(H026), C027(H027), C028(H028), C029(H029),
 C02A(H02A), C02E(H02E), C02G(H02G), C02H(H02H), C02J(H02J), C02K(H02K),
 C02M(H02M), C02N(H02N), C02P(H02P), C02R(H02R), C02S(H02S), C02T(H02T),
 C02U(H02U), C02V(H02V), C02W(H02W), C02Y(H02Y), C02Z(H02Z), C030(H030),
 C031(H031), C032(H032), C033(H033), C034(H034), C035(H035), C036(H036),
 C037(H037), C038(H038), C039(H039), C03A(H03A), C03B(H03B), C03C(H03C),
 C03D(H03D), C03E(H03E), C03F(H03F), C03G(H03G), C03H(H03H), C03I(H03I),
 C03J(H03J), C03K(H03K)
;
_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
S001 S 0.78827(13) 0.08403(9) 0.93150(5) 0.0845(4) Uani 1 1 d . . . . .
S002 S 0.73054(14) 0.32231(9) 0.49312(6) 0.0982(5) Uani 1 1 d . . . . .
S003 S 0.68616(15) 0.62826(9) 0.55078(6) 0.0902(4) Uani 1 1 d . . . . .
S004 S 0.93517(13) 0.39843(12) 0.41497(5) 0.1065(6) Uani 1 1 d . . . . .
S005 S 0.88103(14) 0.60951(11) 0.45740(6) 0.1015(5) Uani 1 1 d . . . . .
S007 S 0.8767(2) 0.12617(13) 1.02723(7) 0.1278(7) Uani 1 1 d . . . . .
C009 C 0.8605(2) 0.61000(13) -0.03846(10) 0.0171(5) Uani 1 1 d . . . . .
C00A C 0.8456(2) 0.73354(14) 0.14344(10) 0.0184(5) Uani 1 1 d . . . . .
C00B C 0.4937(2) 0.84326(14) -0.18908(9) 0.0169(5) Uani 1 1 d . . . . .
C00C C 0.7456(2) 0.73372(14) 0.18324(9) 0.0182(5) Uani 1 1 d . . . . .
H00C H 0.6992 0.6905 0.1951 0.022 Uiso 1 1 calc R . . . .
C00D C 0.8637(2) 0.62182(13) 0.01586(9) 0.0169(5) Uani 1 1 d . . . . .
C00E C 0.4913(2) 0.25964(14) 0.65463(10) 0.0188(5) Uani 1 1 d . . . . .
C00F C 0.6651(2) 0.71191(14) -0.15189(9) 0.0177(5) Uani 1 1 d . . . . .
C00G C 0.4130(2) 0.91753(14) -0.19918(10) 0.0181(5) Uani 1 1 d . . . . .
C00H C 0.7616(2) 0.65520(14) -0.12301(9) 0.0176(5) Uani 1 1 d . . . . .
C00I C 0.8586(2) 0.68178(13) 0.10695(9) 0.0181(5) Uani 1 1 d . . . . .
C00J C 1.0183(2) 0.20049(14) 0.33032(10) 0.0193(5) Uani 1 1 d . . . . .
C00K C 0.9045(2) 0.11182(14) 0.40164(10) 0.0183(5) Uani 1 1 d . . . . .
C00L C 0.8125(2) 0.10527(13) 0.44994(9) 0.0168(5) Uani 1 1 d . . . . .
C00M C 0.6740(2) 0.39704(14) 1.03265(10) 0.0185(5) Uani 1 1 d . . . . .
C00N C 0.7639(2) 0.65169(14) -0.06854(10) 0.0183(5) Uani 1 1 d . . . . .
H00N H 0.6972 0.6787 -0.0514 0.022 Uiso 1 1 calc R . . . .
C00O C 0.9393(2) 0.33717(14) 0.28830(10) 0.0195(5) Uani 1 1 d . . . . .
H00O H 0.8608 0.3215 0.2851 0.023 Uiso 1 1 calc R . . . .
C00P C 1.1392(2) -0.27287(14) 0.85654(10) 0.0190(5) Uani 1 1 d . . . . .
C00Q C 0.9721(2) 0.66271(14) 0.07859(10) 0.0199(5) Uani 1 1 d . . . . .
H00Q H 1.0487 0.6702 0.0900 0.024 Uiso 1 1 calc R . . . .
C00R C 0.9198(2) 0.18596(14) 0.37002(10) 0.0187(5) Uani 1 1 d . . . . .
H00R H 0.8612 0.2275 0.3759 0.022 Uiso 1 1 calc R . . . .
C00S C 0.4937(2) 0.78744(14) 0.66451(10) 0.0194(5) Uani 1 1 d . . . . .
C00T C 0.8562(2) 0.61234(14) -0.14732(10) 0.0194(5) Uani 1 1 d . . . . .
H00T H 0.8566 0.6136 -0.1842 0.023 Uiso 1 1 calc R . . . .
C00U C 0.6381(2) 0.32827(14) 0.88933(10) 0.0199(5) Uani 1 1 d . . . . .
C00V C 0.6605(2) 0.28476(14) 0.84721(10) 0.0201(5) Uani 1 1 d . . . . .
C00W C 0.7783(2) 0.86092(14) 0.18951(10) 0.0189(5) Uani 1 1 d . . . . .
C00X C 0.7486(2) 0.33820(14) 1.06405(10) 0.0187(5) Uani 1 1 d . . . . .
H00X H 0.7817 0.2954 1.0502 0.022 Uiso 1 1 calc R . . . .
C00Y C 0.6989(2) 0.77077(14) -0.19633(10) 0.0196(5) Uani 1 1 d . . . . .
H00Y H 0.7807 0.7672 -0.2142 0.023 Uiso 1 1 calc R . . . .
C00Z C 0.7133(2) 0.79588(14) 0.20551(9) 0.0187(5) Uani 1 1 d . . . . .
H00Z H 0.6451 0.7943 0.2324 0.022 Uiso 1 1 calc R . . . .
C010 C 0.7774(2) 0.33888(14) 1.11515(10) 0.0176(5) Uani 1 1 d . . . . .
C011 C 0.4689(2) 0.57985(14) 0.74339(10) 0.0215(5) Uani 1 1 d . . . . .
H011 H 0.4888 0.5465 0.7769 0.026 Uiso 1 1 calc R . . . .
C012 C 0.9748(2) 0.63330(13) 0.03440(10) 0.0182(5) Uani 1 1 d . . . . .
H012 H 1.0531 0.6206 0.0162 0.022 Uiso 1 1 calc R . . . .
C013 C 0.8893(2) 0.77174(14) 0.33316(10) 0.0224(5) Uani 1 1 d . . . . .
H013 H 0.8387 0.7671 0.3069 0.027 Uiso 1 1 calc R . . . .
C014 C 0.5762(2) 0.23452(14) 0.84343(10) 0.0210(5) Uani 1 1 d . . . . .
H014 H 0.4923 0.2407 0.8587 0.025 Uiso 1 1 calc R . . . .
C015 C 0.2767(2) 1.06420(14) -0.20030(10) 0.0190(5) Uani 1 1 d . . . . .
C016 C 0.4268(2) 0.46682(14) 0.70808(10) 0.0198(5) Uani 1 1 d . . . . .
C017 C 0.6145(2) 0.83436(14) -0.21470(10) 0.0203(5) Uani 1 1 d . . . . .
H017 H 0.6392 0.8729 -0.2455 0.024 Uiso 1 1 calc R . . . .
C018 C 1.0391(2) 0.28187(14) 0.30473(9) 0.0189(5) Uani 1 1 d . . . . .
C019 C 0.4573(2) 0.98582(14) -0.23054(10) 0.0203(5) Uani 1 1 d . . . . .
H019 H 0.5351 0.9833 -0.2517 0.024 Uiso 1 1 calc R . . . .
C01A C 1.1605(2) -0.23438(14) 0.80243(10) 0.0198(5) Uani 1 1 d . . . . .
H01A H 1.2257 -0.2546 0.7804 0.024 Uiso 1 1 calc R . . . .
C01B C 0.3306(2) 0.44048(14) 0.68821(10) 0.0217(5) Uani 1 1 d . . . . .
H01B H 0.2531 0.4718 0.6830 0.026 Uiso 1 1 calc R . . . .
C01C C 0.7774(2) 0.27987(14) 0.81823(10) 0.0210(5) Uani 1 1 d . . . . .
H01C H 0.8321 0.3178 0.8154 0.025 Uiso 1 1 calc R . . . .
C01D C 0.7498(2) 0.66127(14) 0.09218(10) 0.0186(5) Uani 1 1 d . . . . .
H01D H 0.6728 0.6671 0.1133 0.022 Uiso 1 1 calc R . . . .
C01E C 0.9545(2) 0.56739(13) -0.06378(10) 0.0187(5) Uani 1 1 d . . . . .
H01E H 1.0213 0.5382 -0.0443 0.022 Uiso 1 1 calc R . . . .
C01F C 0.6159(2) 0.87392(14) 0.59407(10) 0.0199(5) Uani 1 1 d . . . . .
C01G C 1.0708(2) 0.51951(14) 0.28583(10) 0.0198(5) Uani 1 1 d . . . . .
C01H C 0.5889(2) 0.20112(14) 0.66781(10) 0.0218(5) Uani 1 1 d . . . . .
H01H H 0.6247 0.1932 0.7008 0.026 Uiso 1 1 calc R . . . .
C01I C 0.6462(2) 0.38334(14) 0.98127(10) 0.0185(5) Uani 1 1 d . . . . .
C01J C 0.4576(2) 0.78033(14) -0.14819(10) 0.0200(5) Uani 1 1 d . . . . .
H01J H 0.3737 0.7816 -0.1324 0.024 Uiso 1 1 calc R . . . .
C01K C 1.0401(2) 0.66174(14) 0.31468(10) 0.0197(5) Uani 1 1 d . . . . .
C01L C 0.9779(2) 0.65155(14) 0.27301(10) 0.0196(5) Uani 1 1 d . . . . .
H01L H 0.9245 0.6931 0.2541 0.024 Uiso 1 1 calc R . . . .
C01M C 0.8531(2) 0.07984(14) 0.50097(10) 0.0214(5) Uani 1 1 d . . . . .
H01M H 0.9346 0.0536 0.5056 0.026 Uiso 1 1 calc R . . . .
C01N C 0.9538(2) 0.41481(14) 0.27658(10) 0.0196(5) Uani 1 1 d . . . . .
H01N H 0.8854 0.4516 0.2647 0.023 Uiso 1 1 calc R . . . .
C01O C 0.9505(2) 0.56767(14) -0.11728(10) 0.0195(5) Uani 1 1 d . . . . .
H01O H 1.0130 0.5369 -0.1336 0.023 Uiso 1 1 calc R . . . .
C01P C 1.1699(2) 0.38431(15) 0.29304(10) 0.0205(5) Uani 1 1 d . . . . .
H01P H 1.2502 0.3999 0.2932 0.025 Uiso 1 1 calc R . . . .
C01Q C 0.5846(2) 0.80039(14) 0.62111(10) 0.0194(5) Uani 1 1 d . . . . .
H01Q H 0.6271 0.7576 0.6094 0.023 Uiso 1 1 calc R . . . .
C01R C 0.8546(2) 0.85644(14) 0.45226(10) 0.0216(5) Uani 1 1 d . . . . .
C01S C 0.3909(2) 1.05683(14) -0.23156(10) 0.0216(5) Uani 1 1 d . . . . .
H01S H 0.4234 1.1017 -0.2540 0.026 Uiso 1 1 calc R . . . .
C01T C 0.7524(2) 0.63285(14) 0.04771(10) 0.0190(5) Uani 1 1 d . . . . .
H01T H 0.6767 0.6204 0.0384 0.023 Uiso 1 1 calc R . . . .
C01U C 0.4836(2) 0.65741(15) 0.73323(10) 0.0214(5) Uani 1 1 d . . . . .
H01U H 0.5110 0.6766 0.7602 0.026 Uiso 1 1 calc R . . . .
C01V C 0.9150(2) -0.06043(14) 0.79419(10) 0.0214(5) Uani 1 1 d . . . . .
C01W C 0.6345(2) 0.15439(14) 0.63362(10) 0.0209(5) Uani 1 1 d . . . . .
H01W H 0.7005 0.1150 0.6440 0.025 Uiso 1 1 calc R . . . .
C01X C 0.7759(2) 0.09222(14) 0.54562(10) 0.0209(5) Uani 1 1 d . . . . .
H01X H 0.8058 0.0741 0.5802 0.025 Uiso 1 1 calc R . . . .
C01Y C 0.4602(2) 0.32270(14) 0.68201(10) 0.0194(5) Uani 1 1 d . . . . .
C01Z C 1.0673(2) 0.43991(14) 0.28204(10) 0.0200(5) Uani 1 1 d . . . . .
C020 C 0.9926(2) 0.58214(14) 0.25882(10) 0.0201(5) Uani 1 1 d . . . . .
H020 H 0.9492 0.5770 0.2304 0.024 Uiso 1 1 calc R . . . .
C021 C 0.7250(2) 0.40119(14) 1.13552(10) 0.0211(5) Uani 1 1 d . . . . .
H021 H 0.7394 0.4025 1.1707 0.025 Uiso 1 1 calc R . . . .
C022 C 0.5409(2) 0.71652(14) -0.13034(10) 0.0202(5) Uani 1 1 d . . . . .
H022 H 0.5127 0.6748 -0.1027 0.024 Uiso 1 1 calc R . . . .
C023 C 1.0071(2) 0.72908(14) 0.33776(10) 0.0208(5) Uani 1 1 d . . . . .
C024 C 0.9038(2) 0.07730(15) 0.75607(10) 0.0222(5) Uani 1 1 d . . . . .
H024 H 0.9398 0.1202 0.7327 0.027 Uiso 1 1 calc R . . . .
C025 C 1.1005(2) 0.13848(15) 0.32051(10) 0.0222(5) Uani 1 1 d . . . . .
H025 H 1.1694 0.1472 0.2940 0.027 Uiso 1 1 calc R . . . .
C026 C 0.6129(2) 0.17638(14) 0.81805(10) 0.0211(5) Uani 1 1 d . . . . .
H026 H 0.5533 0.1438 0.8155 0.025 Uiso 1 1 calc R . . . .
C027 C 0.8148(2) 0.22060(14) 0.79348(10) 0.0210(5) Uani 1 1 d . . . . .
H027 H 0.8954 0.2182 0.7744 0.025 Uiso 1 1 calc R . . . .
C028 C 0.4347(2) 0.26316(15) 0.60819(11) 0.0250(6) Uani 1 1 d . . . . .
H028 H 0.3630 0.2988 0.5996 0.030 Uiso 1 1 calc R . . . .
C029 C 0.6109(2) 0.14749(15) 0.48976(10) 0.0214(5) Uani 1 1 d . . . . .
H029 H 0.5260 0.1677 0.4856 0.026 Uiso 1 1 calc R . . . .
C02A C 0.4644(3) 0.92358(15) 0.65606(10) 0.0231(5) Uani 1 1 d . . . . .
H02A H 0.4236 0.9663 0.6684 0.028 Uiso 1 1 calc R . . . .
C02B C 0.4254(2) 0.54994(14) 0.70508(10) 0.0200(5) Uani 1 1 d . . . . .
C02C C 0.7888(2) 0.08905(14) 0.78545(10) 0.0192(5) Uani 1 1 d . . . . .
C02D C 0.4582(2) 0.70740(14) 0.68367(10) 0.0189(5) Uani 1 1 d . . . . .
C02E C 0.9659(2) -0.17684(15) 0.86508(11) 0.0232(5) Uani 1 1 d . . . . .
H02E H 0.8980 -0.1582 0.8867 0.028 Uiso 1 1 calc R . . . .
C02F C 0.7078(2) 0.87861(15) 0.54596(10) 0.0223(5) Uani 1 1 d . . . . .
C02G C 1.0820(3) 0.06440(15) 0.34924(10) 0.0244(6) Uani 1 1 d . . . . .
H02G H 1.1357 0.0224 0.3410 0.029 Uiso 1 1 calc R . . . .
C02H C 0.5506(2) 0.34516(14) 0.70768(10) 0.0220(5) Uani 1 1 d . . . . .
H02H H 0.6245 0.3116 0.7163 0.026 Uiso 1 1 calc R . . . .
C02I C 0.6557(2) 0.13048(13) 0.54079(10) 0.0172(5) Uani 1 1 d . . . . .
C02J C 0.6881(2) 0.13536(14) 0.44569(10) 0.0207(5) Uani 1 1 d . . . . .
H02J H 0.6554 0.1479 0.4116 0.025 Uiso 1 1 calc R . . . .
C02K C 0.3462(2) 0.36996(14) 0.67610(10) 0.0215(5) Uani 1 1 d . . . . .
H02K H 0.2787 0.3531 0.6635 0.026 Uiso 1 1 calc R . . . .
C02L C 0.5864(2) 0.16329(13) 0.58431(10) 0.0183(5) Uani 1 1 d . . . . .
C02M C 0.9202(2) 0.79358(15) 0.13286(11) 0.0234(5) Uani 1 1 d . . . . .
H02M H 0.9947 0.7921 0.1095 0.028 Uiso 1 1 calc R . . . .
C02N C 1.1562(2) 0.30699(14) 0.30363(9) 0.0199(5) Uani 1 1 d . . . . .
H02N H 1.2275 0.2704 0.3103 0.024 Uiso 1 1 calc R . . . .
C02O C 0.9162(2) 0.82793(14) 0.40581(10) 0.0210(5) Uani 1 1 d . . . . .
C02P C 0.9858(2) 0.05066(14) 0.39007(10) 0.0210(5) Uani 1 1 d . . . . .
H02P H 0.9753 -0.0004 0.4101 0.025 Uiso 1 1 calc R . . . .
C02Q C 0.9899(2) -0.13587(14) 0.81147(10) 0.0205(5) Uani 1 1 d . . . . .
C02R C 1.0849(2) 0.74605(15) 0.37178(10) 0.0229(5) Uani 1 1 d . . . . .
H02R H 1.1699 0.7244 0.3719 0.027 Uiso 1 1 calc R . . . .
C02S C 0.5337(2) 0.41593(14) 0.72075(10) 0.0218(5) Uani 1 1 d . . . . .
H02S H 0.5957 0.4296 0.7385 0.026 Uiso 1 1 calc R . . . .
C02T C 1.0877(2) -0.16694(14) 0.78059(10) 0.0211(5) Uani 1 1 d . . . . .
H02T H 1.1047 -0.1414 0.7439 0.025 Uiso 1 1 calc R . . . .
C02U C 0.8885(2) 0.85525(15) 0.15559(11) 0.0242(6) Uani 1 1 d . . . . .
H02U H 0.9426 0.8947 0.1480 0.029 Uiso 1 1 calc R . . . .
C02V C 0.8447(2) 0.82046(14) 0.36599(10) 0.0211(5) Uani 1 1 d . . . . .
H02V H 0.7649 0.8491 0.3615 0.025 Uiso 1 1 calc R . . . .
C02W C 0.6869(2) 0.42608(14) 0.93015(10) 0.0208(5) Uani 1 1 d . . . . .
H02W H 0.7166 0.4744 0.9262 0.025 Uiso 1 1 calc R . . . .
C02X C 0.7365(2) 0.16430(14) 0.79591(9) 0.0189(5) Uani 1 1 d . . . . .
C02Y C 0.9666(2) 0.00421(15) 0.76041(10) 0.0222(5) Uani 1 1 d . . . . .
H02Y H 1.0451 -0.0021 0.7403 0.027 Uiso 1 1 calc R . . . .
C02Z C 1.1405(2) 0.53218(15) 0.32447(11) 0.0242(5) Uani 1 1 d . . . . .
H02Z H 1.1998 0.4923 0.3412 0.029 Uiso 1 1 calc R . . . .
C030 C 0.4093(2) 0.67789(15) 0.64650(11) 0.0244(6) Uani 1 1 d . . . . .
H030 H 0.3880 0.7113 0.6132 0.029 Uiso 1 1 calc R . . . .
C031 C 0.5914(2) 0.31665(15) 0.98448(10) 0.0221(5) Uani 1 1 d . . . . .
H031 H 0.5566 0.2891 1.0183 0.027 Uiso 1 1 calc R . . . .
C032 C 0.7933(2) -0.04910(15) 0.81780(11) 0.0235(5) Uani 1 1 d . . . . .
H032 H 0.7518 -0.0924 0.8370 0.028 Uiso 1 1 calc R . . . .
C033 C 0.6272(2) 0.46038(14) 1.05291(10) 0.0202(5) Uani 1 1 d . . . . .
H033 H 0.5790 0.5026 1.0317 0.024 Uiso 1 1 calc R . . . .
C034 C 0.6840(2) 0.39849(14) 0.88510(10) 0.0210(5) Uani 1 1 d . . . . .
H034 H 0.7136 0.4277 0.8508 0.025 Uiso 1 1 calc R . . . .
C035 C 0.4803(2) 0.21618(16) 0.57441(11) 0.0258(6) Uani 1 1 d . . . . .
H035 H 0.4382 0.2200 0.5435 0.031 Uiso 1 1 calc R . . . .
C036 C 0.7534(2) 0.91352(14) 0.44919(10) 0.0227(5) Uani 1 1 d . . . . .
H036 H 0.7336 0.9452 0.4151 0.027 Uiso 1 1 calc R . . . .
C037 C 0.7323(2) 0.02345(15) 0.81381(11) 0.0231(5) Uani 1 1 d . . . . .
H037 H 0.6498 0.0291 0.8307 0.028 Uiso 1 1 calc R . . . .
C038 C 0.8882(2) 0.81615(16) 0.50356(11) 0.0258(6) Uani 1 1 d . . . . .
H038 H 0.9618 0.7809 0.5070 0.031 Uiso 1 1 calc R . . . .
C039 C 0.8156(2) 0.82700(16) 0.54914(11) 0.0263(6) Uani 1 1 d . . . . .
H039 H 0.8399 0.7986 0.5834 0.032 Uiso 1 1 calc R . . . .
C03A C 0.3915(2) 0.60141(15) 0.65731(11) 0.0236(5) Uani 1 1 d . . . . .
H03A H 0.3554 0.5834 0.6319 0.028 Uiso 1 1 calc R . . . .
C03B C 0.5529(3) 0.93574(15) 0.61183(10) 0.0238(5) Uani 1 1 d . . . . .
H03B H 0.5703 0.9865 0.5938 0.029 Uiso 1 1 calc R . . . .
C03C C 1.0383(2) -0.24329(15) 0.88687(11) 0.0232(5) Uani 1 1 d . . . . .
H03C H 1.0195 -0.2697 0.9233 0.028 Uiso 1 1 calc R . . . .
C03D C 0.4345(2) 0.85039(15) 0.68256(10) 0.0213(5) Uani 1 1 d . . . . .
H03D H 0.3741 0.8432 0.7128 0.026 Uiso 1 1 calc R . . . .
C03E C 0.6814(2) 0.92469(14) 0.49522(10) 0.0228(5) Uani 1 1 d . . . . .
H03E H 0.6134 0.9641 0.4922 0.027 Uiso 1 1 calc R . . . .
C03F C 0.2927(2) 0.92499(15) -0.17300(11) 0.0245(6) Uani 1 1 d . . . . .
H03F H 0.2549 0.8800 -0.1544 0.029 Uiso 1 1 calc R . . . .
C03G C 1.0400(2) 0.79377(15) 0.40524(10) 0.0231(5) Uani 1 1 d . . . . .
H03G H 1.0945 0.8035 0.4283 0.028 Uiso 1 1 calc R . . . .
C03H C 0.5865(2) 0.28996(15) 0.93980(10) 0.0227(5) Uani 1 1 d . . . . .
H03H H 0.5474 0.2448 0.9433 0.027 Uiso 1 1 calc R . . . .
C03I C 0.2273(2) 0.99614(15) -0.17348(11) 0.0252(6) Uani 1 1 d . . . . .
H03I H 0.1462 0.9985 -0.1549 0.030 Uiso 1 1 calc R . . . .
C03J C 0.6516(2) 0.46122(14) 1.10438(10) 0.0217(5) Uani 1 1 d . . . . .
H03J H 0.6175 0.5037 1.1184 0.026 Uiso 1 1 calc R . . . .
C03K C 1.1249(2) 0.60087(15) 0.33863(11) 0.0240(5) Uani 1 1 d . . . . .
H03K H 1.1729 0.6072 0.3653 0.029 Uiso 1 1 calc R . . . .
C03N C 0.8335(4) 0.3622(2) 0.45463(16) 0.0550(10) Uani 1 1 d . . . . .
C03O C 0.7834(4) 0.6193(3) 0.50437(18) 0.0659(11) Uani 1 1 d . . . . .
C03P C 0.8314(5) 0.1020(3) 0.97970(17) 0.0687(12) 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
S001 C03P 1.509(5) . ?
S002 C03N 1.526(5) . ?
S003 C03O 1.527(5) . ?
S004 C03N 1.505(5) . ?
S005 C03O 1.543(5) . ?
S007 C03P 1.560(5) . ?
C009 C00D 1.483(3) . ?
C009 C00N 1.395(3) . ?
C009 C01E 1.399(3) . ?
C00A C00C 1.402(3) . ?
C00A C00I 1.481(3) . ?
C00A C02M 1.393(4) . ?
C00B C00G 1.485(3) . ?
C00B C017 1.401(4) . ?
C00B C01J 1.402(3) . ?
C00C H00C 0.9500 . ?
C00C C00Z 1.384(3) . ?
C00D C012 1.406(4) . ?
C00D C01T 1.397(4) . ?
C00E C01H 1.399(4) . ?
C00E C01Y 1.480(3) . ?
C00E C028 1.397(4) . ?
C00F C00H 1.485(3) . ?
C00F C00Y 1.400(3) . ?
C00F C022 1.393(4) . ?
C00G C019 1.401(4) . ?
C00G C03F 1.400(4) . ?
C00H C00N 1.399(3) . ?
C00H C00T 1.392(3) . ?
C00I C00Q 1.404(4) . ?
C00I C01D 1.403(4) . ?
C00J C00R 1.390(4) . ?
C00J C018 1.487(3) . ?
C00J C025 1.397(4) . ?
C00K C00L 1.491(3) . ?
C00K C00R 1.400(3) . ?
C00K C02P 1.395(3) . ?
C00L C01M 1.385(3) . ?
C00L C02J 1.390(4) . ?
C00M C00X 1.388(3) . ?
C00M C01I 1.488(3) . ?
C00M C033 1.397(4) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C018 1.396(4) . ?
C00O C01N 1.388(4) . ?
C00P C010 1.483(3) 2_757 ?
C00P C01A 1.399(4) . ?
C00P C03C 1.398(4) . ?
C00Q H00Q 0.9500 . ?
C00Q C012 1.380(4) . ?
C00R H00R 0.9500 . ?
C00S C01Q 1.394(4) . ?
C00S C02D 1.493(3) . ?
C00S C03D 1.395(4) . ?
C00T H00T 0.9500 . ?
C00T C01O 1.394(4) . ?
C00U C00V 1.486(4) . ?
C00U C034 1.402(4) . ?
C00U C03H 1.399(4) . ?
C00V C014 1.400(4) . ?
C00V C01C 1.395(4) . ?
C00W C00Z 1.398(4) . ?
C00W C015 1.491(3) 2_675 ?
C00W C02U 1.402(4) . ?
C00X H00X 0.9500 . ?
C00X C010 1.399(4) . ?
C00Y H00Y 0.9500 . ?
C00Y C017 1.389(4) . ?
C00Z H00Z 0.9500 . ?
C010 C00P 1.483(3) 2_757 ?
C010 C021 1.396(3) . ?
C011 H011 0.9500 . ?
C011 C01U 1.390(4) . ?
C011 C02B 1.401(4) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C013 C023 1.401(4) . ?
C013 C02V 1.385(4) . ?
C014 H014 0.9500 . ?
C014 C026 1.376(4) . ?
C015 C00W 1.491(3) 2_675 ?
C015 C01S 1.404(4) . ?
C015 C03I 1.390(4) . ?
C016 C01B 1.403(4) . ?
C016 C02B 1.489(3) . ?
C016 C02S 1.394(4) . ?
C017 H017 0.9500 . ?
C018 C02N 1.397(4) . ?
C019 H019 0.9500 . ?
C019 C01S 1.385(4) . ?
C01A H01A 0.9500 . ?
C01A C02T 1.388(4) . ?
C01B H01B 0.9500 . ?
C01B C02K 1.380(4) . ?
C01C H01C 0.9500 . ?
C01C C027 1.384(4) . ?
C01D H01D 0.9500 . ?
C01D C01T 1.376(4) . ?
C01E H01E 0.9500 . ?
C01E C01O 1.390(4) . ?
C01F C01Q 1.400(4) . ?
C01F C02F 1.489(4) . ?
C01F C03B 1.388(4) . ?
C01G C01Z 1.480(4) . ?
C01G C020 1.402(4) . ?
C01G C02Z 1.404(4) . ?
C01H H01H 0.9500 . ?
C01H C01W 1.387(4) . ?
C01I C02W 1.400(4) . ?
C01I C031 1.397(4) . ?
C01J H01J 0.9500 . ?
C01J C022 1.381(4) . ?
C01K C01L 1.401(4) . ?
C01K C023 1.481(4) . ?
C01K C03K 1.398(4) . ?
C01L H01L 0.9500 . ?
C01L C020 1.387(4) . ?
C01M H01M 0.9500 . ?
C01M C01X 1.393(4) . ?
C01N H01N 0.9500 . ?
C01N C01Z 1.399(4) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C01Z 1.399(4) . ?
C01P C02N 1.383(4) . ?
C01Q H01Q 0.9500 . ?
C01R C02O 1.483(4) . ?
C01R C036 1.398(4) . ?
C01R C038 1.403(4) . ?
C01S H01S 0.9500 . ?
C01T H01T 0.9500 . ?
C01U H01U 0.9500 . ?
C01U C02D 1.398(4) . ?
C01V C02Q 1.484(3) . ?
C01V C02Y 1.405(4) . ?
C01V C032 1.396(4) . ?
C01W H01W 0.9500 . ?
C01W C02L 1.399(4) . ?
C01X H01X 0.9500 . ?
C01X C02I 1.392(4) . ?
C01Y C02H 1.403(4) . ?
C01Y C02K 1.405(4) . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C021 C03J 1.389(4) . ?
C022 H022 0.9500 . ?
C023 C02R 1.403(4) . ?
C024 H024 0.9500 . ?
C024 C02C 1.400(4) . ?
C024 C02Y 1.391(4) . ?
C025 H025 0.9500 . ?
C025 C02G 1.383(4) . ?
C026 H026 0.9500 . ?
C026 C02X 1.403(4) . ?
C027 H027 0.9500 . ?
C027 C02X 1.396(4) . ?
C028 H028 0.9500 . ?
C028 C035 1.382(4) . ?
C029 H029 0.9500 . ?
C029 C02I 1.406(4) . ?
C029 C02J 1.379(4) . ?
C02A H02A 0.9500 . ?
C02A C03B 1.392(4) . ?
C02A C03D 1.387(4) . ?
C02B C03A 1.397(4) . ?
C02C C02X 1.487(3) . ?
C02C C037 1.400(4) . ?
C02D C030 1.401(4) . ?
C02E H02E 0.9500 . ?
C02E C02Q 1.404(4) . ?
C02E C03C 1.373(4) . ?
C02F C039 1.392(4) . ?
C02F C03E 1.400(4) . ?
C02G H02G 0.9500 . ?
C02G C02P 1.389(4) . ?
C02H H02H 0.9500 . ?
C02H C02S 1.396(4) . ?
C02I C02L 1.489(3) . ?
C02J H02J 0.9500 . ?
C02K H02K 0.9500 . ?
C02L C035 1.397(4) . ?
C02M H02M 0.9500 . ?
C02M C02U 1.383(4) . ?
C02N H02N 0.9500 . ?
C02O C02V 1.404(4) . ?
C02O C03G 1.399(4) . ?
C02P H02P 0.9500 . ?
C02Q C02T 1.397(4) . ?
C02R H02R 0.9500 . ?
C02R C03G 1.385(4) . ?
C02S H02S 0.9500 . ?
C02T H02T 0.9500 . ?
C02U H02U 0.9500 . ?
C02V H02V 0.9500 . ?
C02W H02W 0.9500 . ?
C02W C034 1.390(4) . ?
C02Y H02Y 0.9500 . ?
C02Z H02Z 0.9500 . ?
C02Z C03K 1.374(4) . ?
C030 H030 0.9500 . ?
C030 C03A 1.378(4) . ?
C031 H031 0.9500 . ?
C031 C03H 1.376(4) . ?
C032 H032 0.9500 . ?
C032 C037 1.376(4) . ?
C033 H033 0.9500 . ?
C033 C03J 1.394(4) . ?
C034 H034 0.9500 . ?
C035 H035 0.9500 . ?
C036 H036 0.9500 . ?
C036 C03E 1.390(4) . ?
C037 H037 0.9500 . ?
C038 H038 0.9500 . ?
C038 C039 1.381(4) . ?
C039 H039 0.9500 . ?
C03A H03A 0.9500 . ?
C03B H03B 0.9500 . ?
C03C H03C 0.9500 . ?
C03D H03D 0.9500 . ?
C03E H03E 0.9500 . ?
C03F H03F 0.9500 . ?
C03F C03I 1.385(4) . ?
C03G H03G 0.9500 . ?
C03H H03H 0.9500 . ?
C03I H03I 0.9500 . ?
C03J H03J 0.9500 . ?
C03K H03K 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
C00N C009 C00D 117.0(2) . . ?
C00N C009 C01E 117.8(2) . . ?
C01E C009 C00D 124.7(2) . . ?
C00C C00A C00I 122.3(2) . . ?
C02M C00A C00C 116.8(2) . . ?
C02M C00A C00I 120.0(2) . . ?
C017 C00B C00G 122.7(2) . . ?
C017 C00B C01J 116.2(2) . . ?
C01J C00B C00G 120.6(2) . . ?
C00A C00C H00C 119.5 . . ?
C00Z C00C C00A 121.0(2) . . ?
C00Z C00C H00C 119.5 . . ?
C012 C00D C009 122.0(2) . . ?
C01T C00D C009 120.4(2) . . ?
C01T C00D C012 116.9(2) . . ?
C01H C00E C01Y 123.4(2) . . ?
C028 C00E C01H 116.3(2) . . ?
C028 C00E C01Y 119.7(2) . . ?
C00Y C00F C00H 121.1(2) . . ?
C022 C00F C00H 120.8(2) . . ?
C022 C00F C00Y 117.2(2) . . ?
C019 C00G C00B 122.1(2) . . ?
C03F C00G C00B 121.7(2) . . ?
C03F C00G C019 115.8(2) . . ?
C00N C00H C00F 116.3(2) . . ?
C00T C00H C00F 124.8(2) . . ?
C00T C00H C00N 118.5(2) . . ?
C00Q C00I C00A 123.5(2) . . ?
C01D C00I C00A 118.7(2) . . ?
C01D C00I C00Q 116.8(2) . . ?
C00R C00J C018 118.0(2) . . ?
C00R C00J C025 118.5(2) . . ?
C025 C00J C018 123.1(2) . . ?
C00R C00K C00L 116.8(2) . . ?
C02P C00K C00L 124.2(2) . . ?
C02P C00K C00R 118.4(2) . . ?
C01M C00L C00K 120.3(2) . . ?
C01M C00L C02J 117.6(2) . . ?
C02J C00L C00K 121.4(2) . . ?
C00X C00M C01I 115.3(2) . . ?
C00X C00M C033 118.2(2) . . ?
C033 C00M C01I 126.5(2) . . ?
C009 C00N C00H 122.5(2) . . ?
C009 C00N H00N 118.7 . . ?
C00H C00N H00N 118.7 . . ?
C018 C00O H00O 119.7 . . ?
C01N C00O H00O 119.7 . . ?
C01N C00O C018 120.7(2) . . ?
C01A C00P C010 124.2(2) . 2_757 ?
C03C C00P C010 117.8(2) . 2_757 ?
C03C C00P C01A 117.8(2) . . ?
C00I C00Q H00Q 119.3 . . ?
C012 C00Q C00I 121.3(2) . . ?
C012 C00Q H00Q 119.3 . . ?
C00J C00R C00K 121.8(2) . . ?
C00J C00R H00R 119.1 . . ?
C00K C00R H00R 119.1 . . ?
C01Q C00S C02D 115.9(2) . . ?
C01Q C00S C03D 118.3(2) . . ?
C03D C00S C02D 125.4(2) . . ?
C00H C00T H00T 120.1 . . ?
C00H C00T C01O 119.7(2) . . ?
C01O C00T H00T 120.1 . . ?
C034 C00U C00V 124.8(2) . . ?
C03H C00U C00V 116.8(2) . . ?
C03H C00U C034 117.5(2) . . ?
C014 C00V C00U 120.9(2) . . ?
C01C C00V C00U 120.5(2) . . ?
C01C C00V C014 117.1(2) . . ?
C00Z C00W C015 121.7(2) . 2_675 ?
C00Z C00W C02U 116.2(2) . . ?
C02U C00W C015 121.4(2) . 2_675 ?
C00M C00X H00X 118.4 . . ?
C00M C00X C010 123.2(2) . . ?
C010 C00X H00X 118.4 . . ?
C00F C00Y H00Y 119.5 . . ?
C017 C00Y C00F 120.9(2) . . ?
C017 C00Y H00Y 119.5 . . ?
C00C C00Z C00W 121.8(2) . . ?
C00C C00Z H00Z 119.1 . . ?
C00W C00Z H00Z 119.1 . . ?
C00X C010 C00P 117.2(2) . 2_757 ?
C021 C010 C00P 125.3(2) . 2_757 ?
C021 C010 C00X 117.6(2) . . ?
C01U C011 H011 119.4 . . ?
C01U C011 C02B 121.2(2) . . ?
C02B C011 H011 119.4 . . ?
C00D C012 H012 119.4 . . ?
C00Q C012 C00D 121.2(2) . . ?
C00Q C012 H012 119.4 . . ?
C023 C013 H013 119.1 . . ?
C02V C013 H013 119.1 . . ?
C02V C013 C023 121.7(2) . . ?
C00V C014 H014 119.4 . . ?
C026 C014 C00V 121.2(2) . . ?
C026 C014 H014 119.4 . . ?
C01S C015 C00W 121.9(2) . 2_675 ?
C03I C015 C00W 121.3(2) . 2_675 ?
C03I C015 C01S 116.1(2) . . ?
C01B C016 C02B 120.4(2) . . ?
C02S C016 C01B 117.5(2) . . ?
C02S C016 C02B 120.9(2) . . ?
C00B C017 H017 119.1 . . ?
C00Y C017 C00B 121.8(2) . . ?
C00Y C017 H017 119.1 . . ?
C00O C018 C00J 121.2(2) . . ?
C00O C018 C02N 117.9(2) . . ?
C02N C018 C00J 120.3(2) . . ?
C00G C019 H019 119.1 . . ?
C01S C019 C00G 121.9(2) . . ?
C01S C019 H019 119.1 . . ?
C00P C01A H01A 119.6 . . ?
C02T C01A C00P 120.8(2) . . ?
C02T C01A H01A 119.6 . . ?
C016 C01B H01B 119.4 . . ?
C02K C01B C016 121.3(2) . . ?
C02K C01B H01B 119.4 . . ?
C00V C01C H01C 119.5 . . ?
C027 C01C C00V 121.0(2) . . ?
C027 C01C H01C 119.5 . . ?
C00I C01D H01D 119.3 . . ?
C01T C01D C00I 121.4(2) . . ?
C01T C01D H01D 119.3 . . ?
C009 C01E H01E 119.9 . . ?
C01O C01E C009 120.3(2) . . ?
C01O C01E H01E 119.9 . . ?
C01Q C01F C02F 116.1(2) . . ?
C03B C01F C01Q 117.8(2) . . ?
C03B C01F C02F 125.9(2) . . ?
C020 C01G C01Z 123.2(2) . . ?
C020 C01G C02Z 117.1(2) . . ?
C02Z C01G C01Z 118.9(2) . . ?
C00E C01H H01H 119.3 . . ?
C01W C01H C00E 121.3(2) . . ?
C01W C01H H01H 119.3 . . ?
C02W C01I C00M 124.7(2) . . ?
C031 C01I C00M 117.1(2) . . ?
C031 C01I C02W 117.6(2) . . ?
C00B C01J H01J 119.1 . . ?
C022 C01J C00B 121.7(2) . . ?
C022 C01J H01J 119.1 . . ?
C01L C01K C023 122.3(2) . . ?
C03K C01K C01L 117.1(2) . . ?
C03K C01K C023 120.1(2) . . ?
C01K C01L H01L 119.3 . . ?
C020 C01L C01K 121.5(2) . . ?
C020 C01L H01L 119.3 . . ?
C00L C01M H01M 119.6 . . ?
C00L C01M C01X 120.9(2) . . ?
C01X C01M H01M 119.6 . . ?
C00O C01N H01N 119.4 . . ?
C00O C01N C01Z 121.1(2) . . ?
C01Z C01N H01N 119.4 . . ?
C00T C01O H01O 119.5 . . ?
C01E C01O C00T 121.1(2) . . ?
C01E C01O H01O 119.5 . . ?
C01Z C01P H01P 119.5 . . ?
C02N C01P H01P 119.5 . . ?
C02N C01P C01Z 121.0(2) . . ?
C00S C01Q C01F 122.7(2) . . ?
C00S C01Q H01Q 118.7 . . ?
C01F C01Q H01Q 118.7 . . ?
C036 C01R C02O 124.2(2) . . ?
C036 C01R C038 117.5(2) . . ?
C038 C01R C02O 117.6(2) . . ?
C015 C01S H01S 119.2 . . ?
C019 C01S C015 121.6(2) . . ?
C019 C01S H01S 119.2 . . ?
C00D C01T H01T 119.2 . . ?
C01D C01T C00D 121.5(2) . . ?
C01D C01T H01T 119.2 . . ?
C011 C01U H01U 119.7 . . ?
C011 C01U C02D 120.6(2) . . ?
C02D C01U H01U 119.7 . . ?
C02Y C01V C02Q 122.7(2) . . ?
C032 C01V C02Q 119.4(2) . . ?
C032 C01V C02Y 117.3(2) . . ?
C01H C01W H01W 118.9 . . ?
C01H C01W C02L 122.2(2) . . ?
C02L C01W H01W 118.9 . . ?
C01M C01X H01X 119.2 . . ?
C02I C01X C01M 121.6(2) . . ?
C02I C01X H01X 119.2 . . ?
C02H C01Y C00E 121.1(2) . . ?
C02H C01Y C02K 117.0(2) . . ?
C02K C01Y C00E 121.1(2) . . ?
C01N C01Z C01G 120.1(2) . . ?
C01P C01Z C01G 121.6(2) . . ?
C01P C01Z C01N 117.4(2) . . ?
C01G C020 H020 119.5 . . ?
C01L C020 C01G 120.9(2) . . ?
C01L C020 H020 119.5 . . ?
C010 C021 H021 120.0 . . ?
C03J C021 C010 120.1(2) . . ?
C03J C021 H021 120.0 . . ?
C00F C022 H022 119.2 . . ?
C01J C022 C00F 121.5(2) . . ?
C01J C022 H022 119.2 . . ?
C013 C023 C01K 121.4(2) . . ?
C013 C023 C02R 116.7(2) . . ?
C02R C023 C01K 121.3(2) . . ?
C02C C024 H024 119.3 . . ?
C02Y C024 H024 119.3 . . ?
C02Y C024 C02C 121.5(2) . . ?
C00J C025 H025 119.9 . . ?
C02G C025 C00J 120.2(2) . . ?
C02G C025 H025 119.9 . . ?
C014 C026 H026 119.4 . . ?
C014 C026 C02X 121.3(2) . . ?
C02X C026 H026 119.4 . . ?
C01C C027 H027 119.3 . . ?
C01C C027 C02X 121.3(2) . . ?
C02X C027 H027 119.3 . . ?
C00E C028 H028 119.1 . . ?
C035 C028 C00E 121.8(2) . . ?
C035 C028 H028 119.1 . . ?
C02I C029 H029 119.4 . . ?
C02J C029 H029 119.4 . . ?
C02J C029 C02I 121.1(2) . . ?
C03B C02A H02A 119.3 . . ?
C03D C02A H02A 119.3 . . ?
C03D C02A C03B 121.4(2) . . ?
C011 C02B C016 125.2(2) . . ?
C03A C02B C011 117.6(2) . . ?
C03A C02B C016 116.7(2) . . ?
C024 C02C C02X 123.7(2) . . ?
C024 C02C C037 116.8(2) . . ?
C037 C02C C02X 118.6(2) . . ?
C01U C02D C00S 124.9(2) . . ?
C01U C02D C030 117.9(2) . . ?
C030 C02D C00S 116.8(2) . . ?
C02Q C02E H02E 119.3 . . ?
C03C C02E H02E 119.3 . . ?
C03C C02E C02Q 121.5(2) . . ?
C039 C02F C01F 119.1(2) . . ?
C039 C02F C03E 117.7(2) . . ?
C03E C02F C01F 122.4(2) . . ?
C025 C02G H02G 119.6 . . ?
C025 C02G C02P 120.8(2) . . ?
C02P C02G H02G 119.6 . . ?
C01Y C02H H02H 119.4 . . ?
C02S C02H C01Y 121.1(2) . . ?
C02S C02H H02H 119.4 . . ?
C01X C02I C029 116.5(2) . . ?
C01X C02I C02L 121.9(2) . . ?
C029 C02I C02L 120.8(2) . . ?
C00L C02J H02J 119.2 . . ?
C029 C02J C00L 121.5(2) . . ?
C029 C02J H02J 119.2 . . ?
C01B C02K C01Y 121.2(2) . . ?
C01B C02K H02K 119.4 . . ?
C01Y C02K H02K 119.4 . . ?
C01W C02L C02I 122.4(2) . . ?
C035 C02L C01W 115.7(2) . . ?
C035 C02L C02I 120.9(2) . . ?
C00A C02M H02M 119.2 . . ?
C02U C02M C00A 121.6(2) . . ?
C02U C02M H02M 119.2 . . ?
C018 C02N H02N 119.5 . . ?
C01P C02N C018 121.0(2) . . ?
C01P C02N H02N 119.5 . . ?
C02V C02O C01R 120.2(2) . . ?
C03G C02O C01R 121.5(2) . . ?
C03G C02O C02V 117.0(2) . . ?
C00K C02P H02P 120.0 . . ?
C02G C02P C00K 120.0(2) . . ?
C02G C02P H02P 120.0 . . ?
C02E C02Q C01V 116.6(2) . . ?
C02T C02Q C01V 125.9(2) . . ?
C02T C02Q C02E 117.3(2) . . ?
C023 C02R H02R 119.4 . . ?
C03G C02R C023 121.2(2) . . ?
C03G C02R H02R 119.4 . . ?
C016 C02S C02H 120.9(2) . . ?
C016 C02S H02S 119.6 . . ?
C02H C02S H02S 119.6 . . ?
C01A C02T C02Q 121.3(2) . . ?
C01A C02T H02T 119.3 . . ?
C02Q C02T H02T 119.3 . . ?
C00W C02U H02U 119.3 . . ?
C02M C02U C00W 121.5(2) . . ?
C02M C02U H02U 119.3 . . ?
C013 C02V C02O 120.7(2) . . ?
C013 C02V H02V 119.6 . . ?
C02O C02V H02V 119.6 . . ?
C01I C02W H02W 119.7 . . ?
C034 C02W C01I 120.6(2) . . ?
C034 C02W H02W 119.7 . . ?
C026 C02X C02C 121.5(2) . . ?
C027 C02X C026 116.8(2) . . ?
C027 C02X C02C 120.7(2) . . ?
C01V C02Y H02Y 119.7 . . ?
C024 C02Y C01V 120.6(2) . . ?
C024 C02Y H02Y 119.7 . . ?
C01G C02Z H02Z 119.2 . . ?
C03K C02Z C01G 121.6(2) . . ?
C03K C02Z H02Z 119.2 . . ?
C02D C030 H030 119.3 . . ?
C03A C030 C02D 121.3(2) . . ?
C03A C030 H030 119.3 . . ?
C01I C031 H031 119.2 . . ?
C03H C031 C01I 121.6(2) . . ?
C03H C031 H031 119.2 . . ?
C01V C032 H032 119.3 . . ?
C037 C032 C01V 121.4(2) . . ?
C037 C032 H032 119.3 . . ?
C00M C033 H033 120.2 . . ?
C03J C033 C00M 119.6(2) . . ?
C03J C033 H033 120.2 . . ?
C00U C034 H034 119.4 . . ?
C02W C034 C00U 121.2(2) . . ?
C02W C034 H034 119.4 . . ?
C028 C035 C02L 122.0(2) . . ?
C028 C035 H035 119.0 . . ?
C02L C035 H035 119.0 . . ?
C01R C036 H036 119.5 . . ?
C03E C036 C01R 121.0(2) . . ?
C03E C036 H036 119.5 . . ?
C02C C037 H037 119.2 . . ?
C032 C037 C02C 121.5(2) . . ?
C032 C037 H037 119.2 . . ?
C01R C038 H038 119.6 . . ?
C039 C038 C01R 120.9(3) . . ?
C039 C038 H038 119.6 . . ?
C02F C039 H039 119.3 . . ?
C038 C039 C02F 121.4(2) . . ?
C038 C039 H039 119.3 . . ?
C02B C03A H03A 119.5 . . ?
C030 C03A C02B 121.1(2) . . ?
C030 C03A H03A 119.5 . . ?
C01F C03B C02A 120.2(2) . . ?
C01F C03B H03B 119.9 . . ?
C02A C03B H03B 119.9 . . ?
C00P C03C H03C 119.4 . . ?
C02E C03C C00P 121.3(2) . . ?
C02E C03C H03C 119.4 . . ?
C00S C03D H03D 120.2 . . ?
C02A C03D C00S 119.5(2) . . ?
C02A C03D H03D 120.2 . . ?
C02F C03E H03E 119.6 . . ?
C036 C03E C02F 120.8(2) . . ?
C036 C03E H03E 119.6 . . ?
C00G C03F H03F 119.1 . . ?
C03I C03F C00G 121.9(2) . . ?
C03I C03F H03F 119.1 . . ?
C02O C03G H03G 119.3 . . ?
C02R C03G C02O 121.4(2) . . ?
C02R C03G H03G 119.3 . . ?
C00U C03H H03H 119.5 . . ?
C031 C03H C00U 121.0(2) . . ?
C031 C03H H03H 119.5 . . ?
C015 C03I H03I 119.0 . . ?
C03F C03I C015 122.0(2) . . ?
C03F C03I H03I 119.0 . . ?
C021 C03J C033 121.3(2) . . ?
C021 C03J H03J 119.3 . . ?
C033 C03J H03J 119.3 . . ?
C01K C03K H03K 119.3 . . ?
C02Z C03K C01K 121.5(2) . . ?
C02Z C03K H03K 119.3 . . ?
S004 C03N S002 176.9(3) . . ?
S003 C03O S005 179.4(4) . . ?
S001 C03P S007 176.2(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 1.000 330.0 97.4 ?
2 0.228 0.468 0.810 15.4 0.0 ?
3 0.500 0.500 0.500 135.9 39.8 ?
4 0.204 -0.011 0.672 7.1 -0.0 ?
5 0.772 0.532 0.190 15.4 0.0 ?
6 0.796 0.011 0.328 7.1 -0.0 ?


_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 2.009
_oxdiff_exptl_absorpt_empirical_full_min 0.481
