#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:57:04 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296573 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/68/7716841.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7716841
loop_
_publ_author_name
'Oliveira, Igor S.'
'Garcia, Marcus S. A.'
'Cassani, Natasha M.'
'Oliveira, Ana L. C.'
'Freitas, Lara C. F.'
'Bertolini, Vitor K. S.'
'Castro, Jennyfer'
'Clauss, Gustavo'
'Honorato, João'
'Gadelha, Fernanda R.'
'Miguel, Danilo C.'
'Jardim, Ana C. G.'
'Abbehausen, Camilla'
_publ_section_title
;
 Exploring antiviral and antiparasitic activity of gold N-heterocyclic
 carbenes with thiolate ligands.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18963
_journal_page_last               18973
_journal_paper_doi               10.1039/d4dt01879f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C24 H28 Au N3 S2'
_chemical_formula_sum            'C24 H28 Au N3 S2'
_chemical_formula_weight         619.58
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-12
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-12 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6550(2)
_cell_length_b                   14.1032(3)
_cell_length_c                   19.7630(4)
_cell_measurement_reflns_used    20002
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      34.0770
_cell_measurement_theta_min      2.5080
_cell_volume                     2412.33(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00   6.00   0.50   12.30    --  -12.13 -68.00 -42.00  180
  2  ω    -84.00   2.00   0.50   12.30    --  -12.13 -56.00 105.00  172
  3  ω    -16.00  10.00   0.50   12.30    --  -12.13 -77.00 120.00   52
  4  ω     56.00  86.00   0.50   12.30    --   12.92 178.00  30.00   60
  5  ω     56.00  86.00   0.50   12.30    --   12.92 178.00-120.00   60
  6  ω     56.00  86.00   0.50   12.30    --   12.92 178.00-180.00   60
  7  ω     53.00  84.00   0.50   12.30    --   12.92-178.00 -30.00   62
  8  ω    -26.00  50.00   0.50   12.30    --  -12.13  56.00-112.00  152
  9  ω    -61.00 -23.00   0.50   12.30    --   12.92 -19.00  30.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27934
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.670
_diffrn_reflns_theta_min         2.517
_exptl_absorpt_coefficient_mu    6.287
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.069
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.311(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4584
_refine_ls_number_restraints     288
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0193
_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)+4.6822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0398
_refine_ls_wR_factor_ref         0.0410
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4405
_reflns_number_total             4584
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01879f2.cif
_cod_data_source_block           AuIMesStzn
_cod_depositor_comments
'Adding full bibliography for 7716840--7716843.cif.'
_cod_original_cell_volume        2412.35(9)
_cod_database_code               7716841
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_max   0.834
_shelx_estimated_absorpt_t_min   0.671
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.689(13)
 0.311(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C23 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C32) = Uanis(C24) = Uanis(C36) = Uanis(C28)
Uanis(C29) = Uanis(C37) = Uanis(C31) = Uanis(C39)
Uanis(C33) = Uanis(C25) = Uanis(C35) = Uanis(C27)
Uanis(C4) = Uanis(C3)
Uanis(N3) = Uanis(N2)
Uanis(N5) = Uanis(N4)
Uanis(C45) = Uanis(C44) = Uanis(C41) = Uanis(C42) = Uanis(C40) = Uanis(C43)
Uanis(C14) = Uanis(C5)
Uanis(C15) = Uanis(C19)
4. Rigid body (RIGU) restrains
 C14, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23, C24, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32, C33, C34, C35, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23, C32, C33, C34, C35, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: S2(0.6) S3(0.4) N2(0.4) N3(0.6) N4(0.6) N5(0.4) H2A(0.6) H2B(0.4)
 C3(0.6) H3(0.6) C4(0.4) H4(0.4) C7(0.67) H7(0.67) C8(0.67) C9(0.67) H9(0.67)
 C10(0.67) C5(0.67) C6(0.67) C11(0.67) H11A(0.67) H11B(0.67) H11C(0.67)
 C12(0.67) H12A(0.67) H12B(0.67) H12C(0.67) C13(0.67) H13A(0.67) H13B(0.67)
 H13C(0.67) C15(0.33) C16(0.33) H16(0.33) C17(0.33) C18(0.33) H18(0.33)
 C19(0.33) C14(0.33) C20(0.33) H20A(0.33) H20B(0.33) H20C(0.33) C21(0.33)
 H21A(0.33) H21B(0.33) H21C(0.33) C22(0.33) H22A(0.33) H22B(0.33) H22C(0.33)
 C24(0.6) C25(0.6) H25(0.6) C26(0.6) C27(0.6) H27(0.6) C28(0.6) C29(0.6)
 H29A(0.6) H29B(0.6) H29C(0.6) C30(0.6) H30A(0.6) H30B(0.6) H30C(0.6) C31(0.6)
 H31A(0.6) H31B(0.6) H31C(0.6) C32(0.4) C33(0.4) H33(0.4) C34(0.4) C35(0.4)
 H35(0.4) C36(0.4) C37(0.4) H37A(0.4) H37B(0.4) H37C(0.4) C38(0.4) H38A(0.4)
 H38B(0.4) H38C(0.4) C39(0.4) H39A(0.4) H39B(0.4) H39C(0.4) C40(0.6) C41(0.6)
 H41A(0.6) H41B(0.6) C42(0.6) H42A(0.6) H42B(0.6) C43(0.4) C44(0.4) H44A(0.4)
 H44B(0.4) C45(0.4) H45A(0.4) H45B(0.4)
6.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C42(H42A,H42B), C44(H44A,H44B), C45(H45A,H45B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C2(H2B), C3(H3), C4(H4), C7(H7), C9(H9), C16(H16), C18(H18),
 C25(H25), C27(H27), C33(H33), C35(H35)
6.c Fitted hexagon refined as free rotating group:
 C7(C8,C9,C10,C5,C6), C15(C16,C17,C18,C19,C14), C23(C24,C25,C26,C27,C28)
6.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
Au1 Au 0.73934(2) 0.52084(2) 0.45250(2) 0.01973(6) Uani 1 1 d . . . . .
S1 S 0.74064(19) 0.47243(9) 0.56344(5) 0.0233(2) Uani 1 1 d . . . . .
S2 S 0.5310(3) 0.3369(2) 0.49268(14) 0.0202(6) Uani 0.6 1 d . . P A 1
S3 S 0.9506(5) 0.3386(4) 0.4908(3) 0.0366(12) Uani 0.4 1 d . . P B 2
N1 N 0.7395(8) 0.6548(3) 0.33382(19) 0.0251(10) Uani 1 1 d . . . . .
N2 N 0.7860(19) 0.5149(11) 0.2991(6) 0.0168(15) Uani 0.4 1 d . . P C 2
N3 N 0.7135(12) 0.5087(7) 0.2987(4) 0.0168(15) Uani 0.6 1 d . . P C 1
N4 N 0.6906(9) 0.2931(7) 0.6004(4) 0.0187(12) Uani 0.6 1 d . . P A 1
N5 N 0.8090(14) 0.2965(11) 0.6033(7) 0.0187(12) Uani 0.4 1 d . . P B 2
C1 C 0.7373(10) 0.5645(4) 0.3562(2) 0.0305(13) Uani 1 1 d . . . . .
C2 C 0.7385(13) 0.6587(4) 0.2639(3) 0.0449(19) Uani 1 1 d . . . . .
H2A H 0.753954 0.713257 0.236628 0.054 Uiso 0.6 1 calc R U P D 1
H2B H 0.708834 0.710481 0.236119 0.054 Uiso 0.4 1 calc R U P E 2
C3 C 0.7099(14) 0.5656(9) 0.2413(6) 0.0213(18) Uani 0.6 1 d . . P C 1
H3 H 0.691940 0.545753 0.196029 0.026 Uiso 0.6 1 calc R U P C 1
C4 C 0.789(2) 0.5726(14) 0.2440(9) 0.0213(18) Uani 0.4 1 d . . P C 2
H4 H 0.820551 0.555428 0.199659 0.026 Uiso 0.4 1 calc R U P C 2
C7 C 0.5812(8) 0.2626(5) 0.3263(4) 0.041(3) Uani 0.67 1 d G U P C 1
H7 H 0.490438 0.230061 0.340111 0.049 Uiso 0.67 1 calc R U P C 1
C8 C 0.7161(11) 0.2123(3) 0.3135(4) 0.038(3) Uani 0.67 1 d G U P C 1
C9 C 0.8489(8) 0.2600(5) 0.2933(4) 0.036(3) Uani 0.67 1 d G U P C 1
H9 H 0.941121 0.225614 0.284510 0.043 Uiso 0.67 1 calc R U P C 1
C10 C 0.8467(7) 0.3580(5) 0.2858(4) 0.031(2) Uani 0.67 1 d G U P C 1
C5 C 0.7117(8) 0.4083(3) 0.2986(4) 0.0210(16) Uani 0.67 1 d G U P C 1
C6 C 0.5790(6) 0.3606(5) 0.3189(4) 0.033(2) Uani 0.67 1 d G U P C 1
C11 C 0.4288(11) 0.4160(10) 0.3289(6) 0.038(3) Uani 0.67 1 d . . P C 1
H11A H 0.345498 0.372002 0.340798 0.057 Uiso 0.67 1 calc R U P C 1
H11B H 0.402349 0.449303 0.287000 0.057 Uiso 0.67 1 calc R U P C 1
H11C H 0.442469 0.462199 0.365509 0.057 Uiso 0.67 1 calc R U P C 1
C12 C 0.725(2) 0.1064(10) 0.3270(7) 0.051(4) Uani 0.67 1 d . . P C 1
H12A H 0.625714 0.084024 0.344480 0.077 Uiso 0.67 1 calc R U P C 1
H12B H 0.806269 0.093863 0.360460 0.077 Uiso 0.67 1 calc R U P C 1
H12C H 0.749500 0.073057 0.284839 0.077 Uiso 0.67 1 calc R U P C 1
C13 C 0.9881(12) 0.4108(9) 0.2587(6) 0.034(3) Uani 0.67 1 d . . P C 1
H13A H 1.074168 0.366258 0.253371 0.052 Uiso 0.67 1 calc R U P C 1
H13B H 1.017548 0.460912 0.290515 0.052 Uiso 0.67 1 calc R U P C 1
H13C H 0.963231 0.439084 0.214695 0.052 Uiso 0.67 1 calc R U P C 1
C15 C 0.6685(12) 0.3617(8) 0.2840(7) 0.018(3) Uani 0.33 1 d G U P C 2
C16 C 0.6724(12) 0.2635(8) 0.2899(7) 0.020(4) Uani 0.33 1 d G U P C 2
H16 H 0.582669 0.227227 0.280181 0.024 Uiso 0.33 1 calc R U P C 2
C17 C 0.8077(15) 0.2184(6) 0.3100(8) 0.022(4) Uani 0.33 1 d G U P C 2
C18 C 0.9390(12) 0.2715(9) 0.3242(7) 0.020(4) Uani 0.33 1 d G U P C 2
H18 H 1.031489 0.240735 0.337889 0.024 Uiso 0.33 1 calc R U P C 2
C19 C 0.9351(12) 0.3697(9) 0.3183(6) 0.018(3) Uani 0.33 1 d G U P C 2
C14 C 0.7999(16) 0.4148(6) 0.2982(7) 0.0210(16) Uani 0.33 1 d G U P C 2
C20 C 0.521(2) 0.4075(18) 0.2582(12) 0.029(6) Uani 0.33 1 d . . P C 2
H20A H 0.488499 0.457701 0.289433 0.043 Uiso 0.33 1 calc R U P C 2
H20B H 0.439053 0.359510 0.255105 0.043 Uiso 0.33 1 calc R U P C 2
H20C H 0.539108 0.434814 0.213281 0.043 Uiso 0.33 1 calc R U P C 2
C21 C 0.811(3) 0.110(2) 0.3215(13) 0.036(6) Uani 0.33 1 d . . P C 2
H21A H 0.715524 0.090372 0.344258 0.054 Uiso 0.33 1 calc R U P C 2
H21B H 0.899912 0.093594 0.349834 0.054 Uiso 0.33 1 calc R U P C 2
H21C H 0.819294 0.077600 0.277860 0.054 Uiso 0.33 1 calc R U P C 2
C22 C 1.078(2) 0.4260(19) 0.3305(11) 0.028(5) Uani 0.33 1 d . . P C 2
H22A H 1.076110 0.451072 0.376782 0.042 Uiso 0.33 1 calc R U P C 2
H22B H 1.082369 0.478666 0.298284 0.042 Uiso 0.33 1 calc R U P C 2
H22C H 1.168423 0.385273 0.324648 0.042 Uiso 0.33 1 calc R U P C 2
C23 C 0.7357(6) 0.7356(3) 0.37772(19) 0.0209(10) Uani 1 1 d G U . . .
C24 C 0.8638(5) 0.7874(5) 0.3985(4) 0.0238(16) Uani 0.6 1 d G U P F 1
C25 C 0.8449(8) 0.8658(5) 0.4402(4) 0.0273(13) Uani 0.6 1 d G U P F 1
H25 H 0.932520 0.901239 0.454418 0.033 Uiso 0.6 1 calc R U P F 1
C26 C 0.6980(10) 0.8924(4) 0.4613(4) 0.019(2) Uani 0.6 1 d G U P F 1
C27 C 0.5698(7) 0.8406(6) 0.4406(4) 0.0273(13) Uani 0.6 1 d G U P F 1
H27 H 0.469389 0.858748 0.454979 0.033 Uiso 0.6 1 calc R U P F 1
C28 C 0.5887(5) 0.7622(5) 0.3988(3) 0.0238(16) Uani 0.6 1 d G U P F 1
C29 C 1.0185(16) 0.7459(14) 0.3696(8) 0.055(3) Uani 0.6 1 d . . P F 1
H29A H 1.025088 0.678235 0.380320 0.083 Uiso 0.6 1 calc R U P F 1
H29B H 1.106310 0.779279 0.389937 0.083 Uiso 0.6 1 calc R U P F 1
H29C H 1.020875 0.754435 0.320346 0.083 Uiso 0.6 1 calc R U P F 1
C30 C 0.6848(12) 0.9790(12) 0.5040(6) 0.029(2) Uani 0.6 1 d . . P F 1
H30A H 0.579098 1.003614 0.501499 0.043 Uiso 0.6 1 calc R U P F 1
H30B H 0.757111 1.027279 0.487559 0.043 Uiso 0.6 1 calc R U P F 1
H30C H 0.709644 0.963128 0.551035 0.043 Uiso 0.6 1 calc R U P F 1
C31 C 0.4418(15) 0.7060(16) 0.3819(8) 0.055(3) Uani 0.6 1 d . . P F 1
H31A H 0.360447 0.721918 0.414420 0.083 Uiso 0.6 1 calc R U P F 1
H31B H 0.463894 0.637908 0.384243 0.083 Uiso 0.6 1 calc R U P F 1
H31C H 0.407220 0.722235 0.336078 0.083 Uiso 0.6 1 calc R U P F 1
C32 C 0.8885(18) 0.7605(14) 0.4019(10) 0.0238(16) Uani 0.4 1 d . U P F 2
C33 C 0.8991(17) 0.8398(13) 0.4420(10) 0.0273(13) Uani 0.4 1 d . U P F 2
H33 H 0.997081 0.857560 0.459543 0.033 Uiso 0.4 1 calc R U P F 2
C34 C 0.771(2) 0.8948(11) 0.4577(9) 0.024(4) Uani 0.4 1 d . U P F 2
C35 C 0.628(2) 0.8681(14) 0.4350(10) 0.0273(13) Uani 0.4 1 d . U P F 2
H35 H 0.539081 0.901934 0.449854 0.033 Uiso 0.4 1 calc R U P F 2
C36 C 0.6095(19) 0.7912(14) 0.3900(11) 0.0238(16) Uani 0.4 1 d . U P F 2
C37 C 1.040(2) 0.717(2) 0.3956(13) 0.055(3) Uani 0.4 1 d . . P F 2
H37A H 1.062832 0.705585 0.347650 0.083 Uiso 0.4 1 calc R U P F 2
H37B H 1.040082 0.655833 0.419742 0.083 Uiso 0.4 1 calc R U P F 2
H37C H 1.118246 0.758459 0.415062 0.083 Uiso 0.4 1 calc R U P F 2
C38 C 0.793(3) 0.9820(18) 0.5056(9) 0.041(4) Uani 0.4 1 d . . P F 2
H38A H 0.839697 0.961141 0.548162 0.061 Uiso 0.4 1 calc R U P F 2
H38B H 0.691777 1.010865 0.514973 0.061 Uiso 0.4 1 calc R U P F 2
H38C H 0.859844 1.028707 0.483707 0.061 Uiso 0.4 1 calc R U P F 2
C39 C 0.458(2) 0.759(2) 0.3617(14) 0.055(3) Uani 0.4 1 d . . P F 2
H39A H 0.413295 0.710804 0.391618 0.083 Uiso 0.4 1 calc R U P F 2
H39B H 0.474770 0.731493 0.316689 0.083 Uiso 0.4 1 calc R U P F 2
H39C H 0.387836 0.812991 0.358225 0.083 Uiso 0.4 1 calc R U P F 2
C40 C 0.6614(11) 0.3595(8) 0.5598(5) 0.0214(8) Uani 0.6 1 d . . P A 1
C41 C 0.6155(11) 0.2035(9) 0.5776(6) 0.0214(8) Uani 0.6 1 d . . P A 1
H41A H 0.581822 0.166217 0.617374 0.026 Uiso 0.6 1 calc R U P A 1
H41B H 0.690305 0.164837 0.551570 0.026 Uiso 0.6 1 calc R U P A 1
C42 C 0.4789(11) 0.2264(9) 0.5341(5) 0.0214(8) Uani 0.6 1 d . . P A 1
H42A H 0.384759 0.234421 0.561984 0.026 Uiso 0.6 1 calc R U P A 1
H42B H 0.460568 0.175638 0.500470 0.026 Uiso 0.6 1 calc R U P A 1
C43 C 0.8275(16) 0.3633(12) 0.5602(8) 0.0214(8) Uani 0.4 1 d . . P B 2
C44 C 0.8891(17) 0.2109(13) 0.5834(9) 0.0214(8) Uani 0.4 1 d . . P B 2
H44A H 0.813711 0.165193 0.564547 0.026 Uiso 0.4 1 calc R U P B 2
H44B H 0.936889 0.181537 0.623859 0.026 Uiso 0.4 1 calc R U P B 2
C45 C 1.0188(17) 0.2314(13) 0.5289(8) 0.0214(8) Uani 0.4 1 d . . P B 2
H45A H 1.025988 0.179483 0.495348 0.026 Uiso 0.4 1 calc R U P B 2
H45B H 1.120990 0.240687 0.550431 0.026 Uiso 0.4 1 calc R U P B 2
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0289
0 1 1 0.0241
0 -1 1 0.0253
0 1 -1 0.0245
-1 2 -1 0.0286
2 -1 -2 0.0340
-1 0 1 0.0256
-1 1 -1 0.0274
2 -1 0 0.0331
1 0 -1 0.0337
0 0 1 0.0135
0 0 -1 0.0169
1 2 2 0.0274
-1 -2 -2 0.0325
-2 -1 -1 0.0263
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
C1 Au1 S1 179.32(18) . . ?
C40 S1 Au1 103.4(4) . . ?
C43 S1 Au1 103.5(5) . . ?
C40 S2 C42 88.6(5) . . ?
C43 S3 C45 92.2(8) . . ?
C1 N1 C2 111.4(4) . . ?
C1 N1 C23 123.5(4) . . ?
C2 N1 C23 125.0(4) . . ?
C1 N2 C14 122.4(11) . . ?
C4 N2 C1 110.7(14) . . ?
C4 N2 C14 125.8(14) . . ?
C1 N3 C5 124.5(7) . . ?
C3 N3 C1 110.0(9) . . ?
C3 N3 C5 125.1(8) . . ?
C40 N4 C41 110.5(9) . . ?
C43 N5 C44 112.0(13) . . ?
N1 C1 Au1 127.1(3) . . ?
N1 C1 N2 101.8(7) . . ?
N1 C1 N3 105.5(5) . . ?
N2 C1 Au1 127.8(7) . . ?
N3 C1 Au1 127.0(5) . . ?
N1 C2 H2A 126.8 . . ?
N1 C2 H2B 127.6 . . ?
N1 C2 C3 106.4(6) . . ?
C3 C2 H2A 126.8 . . ?
C4 C2 N1 104.7(9) . . ?
C4 C2 H2B 127.6 . . ?
N3 C3 C2 105.9(8) . . ?
N3 C3 H3 127.1 . . ?
C2 C3 H3 127.1 . . ?
N2 C4 H4 126.3 . . ?
C2 C4 N2 107.4(14) . . ?
C2 C4 H4 126.3 . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C12 120.9(9) . . ?
C9 C8 C7 120.0 . . ?
C9 C8 C12 118.9(9) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C5 120.0 . . ?
C9 C10 C13 120.7(7) . . ?
C5 C10 C13 119.2(7) . . ?
C10 C5 N3 120.1(7) . . ?
C6 C5 N3 119.5(6) . . ?
C6 C5 C10 120.0 . . ?
C7 C6 C11 120.4(7) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 C11 119.5(7) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 C20 118.1(12) . . ?
C14 C15 C20 121.8(12) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C21 120.6(14) . . ?
C18 C17 C16 120.0 . . ?
C18 C17 C21 119.2(14) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 C22 119.9(13) . . ?
C14 C19 C22 120.1(13) . . ?
C15 C14 N2 118.0(11) . . ?
C19 C14 N2 121.6(11) . . ?
C19 C14 C15 120.0 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 C32 111.8(8) . . ?
C24 C23 N1 125.3(5) . . ?
C24 C23 C28 120.0 . . ?
C28 C23 N1 114.6(5) . . ?
C36 C23 N1 125.7(10) . . ?
C36 C23 C32 122.1(10) . . ?
C23 C24 C29 112.2(8) . . ?
C25 C24 C23 120.0 . . ?
C25 C24 C29 127.8(8) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C30 117.4(7) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C30 122.5(7) . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C31 123.6(9) . . ?
C27 C28 C23 120.0 . . ?
C27 C28 C31 116.3(8) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C23 C32 C37 133.7(19) . . ?
C33 C32 C23 116.6(13) . . ?
C33 C32 C37 109.7(18) . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 122.0(15) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 C38 118.5(17) . . ?
C35 C34 C33 119.7(13) . . ?
C35 C34 C38 121.6(17) . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.3(15) . . ?
C36 C35 H35 119.4 . . ?
C23 C36 C35 117.6(15) . . ?
C23 C36 C39 117.2(18) . . ?
C35 C36 C39 124.7(18) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
S1 C40 S2 116.6(6) . . ?
N4 C40 S1 125.2(8) . . ?
N4 C40 S2 118.1(8) . . ?
N4 C41 H41A 109.8 . . ?
N4 C41 H41B 109.8 . . ?
N4 C41 C42 109.6(9) . . ?
H41A C41 H41B 108.2 . . ?
C42 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
S2 C42 H42A 110.9 . . ?
S2 C42 H42B 110.9 . . ?
C41 C42 S2 104.4(7) . . ?
C41 C42 H42A 110.9 . . ?
C41 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
S1 C43 S3 117.9(10) . . ?
N5 C43 S1 125.5(12) . . ?
N5 C43 S3 116.5(12) . . ?
N5 C44 H44A 109.3 . . ?
N5 C44 H44B 109.3 . . ?
N5 C44 C45 111.8(14) . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
S3 C45 H45A 111.4 . . ?
S3 C45 H45B 111.4 . . ?
C44 C45 S3 102.0(11) . . ?
C44 C45 H45A 111.4 . . ?
C44 C45 H45B 111.4 . . ?
H45A C45 H45B 109.2 . . ?
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
Au1 S1 2.2964(10) . ?
Au1 C1 2.001(5) . ?
S1 C40 1.736(11) . ?
S1 C43 1.715(16) . ?
S2 C40 1.770(10) . ?
S2 C42 1.817(12) . ?
S3 C43 1.772(16) . ?
S3 C45 1.789(18) . ?
N1 C1 1.347(7) . ?
N1 C2 1.382(6) . ?
N1 C23 1.433(5) . ?
N2 C1 1.393(15) . ?
N2 C4 1.36(2) . ?
N2 C14 1.417(18) . ?
N3 C1 1.397(10) . ?
N3 C3 1.390(14) . ?
N3 C5 1.416(11) . ?
N4 C40 1.258(14) . ?
N4 C41 1.491(14) . ?
N5 C43 1.28(2) . ?
N5 C44 1.45(2) . ?
C2 H2A 0.9500 . ?
C2 H2B 0.9500 . ?
C2 C3 1.409(14) . ?
C2 C4 1.35(2) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.3900 . ?
C7 C6 1.3900 . ?
C8 C9 1.3900 . ?
C8 C12 1.519(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 C5 1.3900 . ?
C10 C13 1.530(11) . ?
C5 C6 1.3900 . ?
C6 C11 1.529(13) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C16 1.3900 . ?
C15 C14 1.3900 . ?
C15 C20 1.52(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C17 C21 1.55(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 C14 1.3900 . ?
C19 C22 1.49(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C23 C32 1.449(18) . ?
C23 C36 1.367(19) . ?
C24 C25 1.3900 . ?
C24 C29 1.569(16) . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C26 C30 1.489(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 C31 1.535(16) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.37(3) . ?
C32 C37 1.45(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.39(2) . ?
C34 C35 1.37(2) . ?
C34 C38 1.56(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.41(3) . ?
C36 C39 1.49(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.496(14) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.58(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
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
Au1 S1 C40 S2 -27.9(6) . . . . ?
Au1 S1 C40 N4 151.3(9) . . . . ?
Au1 S1 C43 S3 23.5(9) . . . . ?
Au1 S1 C43 N5 -155.1(13) . . . . ?
N1 C2 C3 N3 -6.9(13) . . . . ?
N1 C2 C4 N2 12.8(17) . . . . ?
N1 C23 C24 C25 178.8(4) . . . . ?
N1 C23 C24 C29 -1.4(9) . . . . ?
N1 C23 C28 C27 -178.9(4) . . . . ?
N1 C23 C28 C31 4.8(11) . . . . ?
N1 C23 C32 C33 177.1(14) . . . . ?
N1 C23 C32 C37 -6(3) . . . . ?
N1 C23 C36 C35 180.0(12) . . . . ?
N1 C23 C36 C39 7(2) . . . . ?
N3 C5 C6 C7 -172.8(7) . . . . ?
N3 C5 C6 C11 10.7(9) . . . . ?
N4 C41 C42 S2 31.1(10) . . . . ?
N5 C44 C45 S3 -24.5(15) . . . . ?
C1 N1 C2 C3 9.4(12) . . . . ?
C1 N1 C2 C4 -20.6(14) . . . . ?
C1 N1 C23 C24 97.8(8) . . . . ?
C1 N1 C23 C28 -83.4(8) . . . . ?
C1 N1 C23 C32 84.7(12) . . . . ?
C1 N1 C23 C36 -102.9(13) . . . . ?
C1 N2 C4 C2 -1.7(19) . . . . ?
C1 N2 C14 C15 85.0(15) . . . . ?
C1 N2 C14 C19 -87.9(17) . . . . ?
C1 N3 C3 C2 2.3(13) . . . . ?
C1 N3 C5 C10 -92.2(10) . . . . ?
C1 N3 C5 C6 80.5(12) . . . . ?
C2 N1 C1 Au1 179.4(7) . . . . ?
C2 N1 C1 N2 18.9(12) . . . . ?
C2 N1 C1 N3 -7.9(11) . . . . ?
C2 N1 C23 C24 -85.4(10) . . . . ?
C2 N1 C23 C28 93.4(9) . . . . ?
C2 N1 C23 C32 -98.5(12) . . . . ?
C2 N1 C23 C36 73.9(14) . . . . ?
C3 N3 C1 Au1 176.0(8) . . . . ?
C3 N3 C1 N1 3.3(12) . . . . ?
C3 N3 C5 C10 79.9(12) . . . . ?
C3 N3 C5 C6 -107.4(11) . . . . ?
C4 N2 C1 Au1 -170.7(11) . . . . ?
C4 N2 C1 N1 -10.4(15) . . . . ?
C4 N2 C14 C15 -82(2) . . . . ?
C4 N2 C14 C19 105.2(17) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C7 C6 C5 0.0 . . . . ?
C8 C7 C6 C11 176.5(8) . . . . ?
C8 C9 C10 C5 0.0 . . . . ?
C8 C9 C10 C13 -175.5(8) . . . . ?
C9 C10 C5 N3 172.7(7) . . . . ?
C9 C10 C5 C6 0.0 . . . . ?
C10 C5 C6 C7 0.0 . . . . ?
C10 C5 C6 C11 -176.6(8) . . . . ?
C5 N3 C1 Au1 -10.9(15) . . . . ?
C5 N3 C1 N1 176.4(9) . . . . ?
C5 N3 C3 C2 -170.8(11) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C6 C7 C8 C12 174.7(10) . . . . ?
C12 C8 C9 C10 -174.8(9) . . . . ?
C13 C10 C5 N3 -11.7(9) . . . . ?
C13 C10 C5 C6 175.6(8) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C21 175.7(17) . . . . ?
C16 C15 C14 N2 -172.9(14) . . . . ?
C16 C15 C14 C19 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C17 C18 C19 C22 -177.3(14) . . . . ?
C18 C19 C14 N2 172.7(14) . . . . ?
C18 C19 C14 C15 0.0 . . . . ?
C14 N2 C1 Au1 21(2) . . . . ?
C14 N2 C1 N1 -179.1(13) . . . . ?
C14 N2 C4 C2 166.6(16) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C20 C15 C16 C17 176.7(15) . . . . ?
C20 C15 C14 N2 10.5(17) . . . . ?
C20 C15 C14 C19 -176.6(16) . . . . ?
C21 C17 C18 C19 -175.8(17) . . . . ?
C22 C19 C14 N2 -10.0(16) . . . . ?
C22 C19 C14 C15 177.3(14) . . . . ?
C23 N1 C1 Au1 -3.4(12) . . . . ?
C23 N1 C1 N2 -163.9(9) . . . . ?
C23 N1 C1 N3 169.3(7) . . . . ?
C23 N1 C2 C3 -167.7(8) . . . . ?
C23 N1 C2 C4 162.2(10) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C32 C33 C34 -1(3) . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C24 C23 C28 C31 -176.3(11) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C24 C25 C26 C30 -177.9(9) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C26 C27 C28 C31 176.6(10) . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C28 C23 C24 C29 179.8(9) . . . . ?
C29 C24 C25 C26 -179.8(10) . . . . ?
C30 C26 C27 C28 177.8(9) . . . . ?
C32 C23 C36 C35 -8(2) . . . . ?
C32 C23 C36 C39 179.1(19) . . . . ?
C32 C33 C34 C35 3(3) . . . . ?
C32 C33 C34 C38 178.1(19) . . . . ?
C33 C34 C35 C36 -7(3) . . . . ?
C34 C35 C36 C23 10(3) . . . . ?
C34 C35 C36 C39 -179(2) . . . . ?
C36 C23 C32 C33 4(2) . . . . ?
C36 C23 C32 C37 -179(2) . . . . ?
C37 C32 C33 C34 -179(2) . . . . ?
C38 C34 C35 C36 177.9(19) . . . . ?
C40 S2 C42 C41 -23.5(8) . . . . ?
C40 N4 C41 C42 -24.6(12) . . . . ?
C41 N4 C40 S1 -173.8(7) . . . . ?
C41 N4 C40 S2 5.4(12) . . . . ?
C42 S2 C40 S1 -169.1(6) . . . . ?
C42 S2 C40 N4 11.6(9) . . . . ?
C43 S3 C45 C44 18.7(11) . . . . ?
C43 N5 C44 C45 18.7(19) . . . . ?
C44 N5 C43 S1 175.5(11) . . . . ?
C44 N5 C43 S3 -3.1(18) . . . . ?
C45 S3 C43 S1 170.2(10) . . . . ?
C45 S3 C43 N5 -11.0(13) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.689(13)
2 0.311(13)
