#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:38:28 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290984 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/53/7715304.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_7715304
loop_
_publ_author_name
'Posada Urrutia, Mauricio'
'Kaul, Nidhi'
'Kaper, Tobias'
'Hurrell, Dustin'
'Chiang, Linus'
'Wells, Jordann A. L.'
'Orthaber, Andreas'
'Hammarström, Leif'
'Pilarski, Lukasz T.'
'Dyrager, Christine'
_publ_section_title
;
 Access to long-lived room temperature phosphorescence through auration of
 2,1,3-benzothiadiazole.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5658
_journal_page_last               5664
_journal_paper_doi               10.1039/d4dt00238e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C24 H36 Au N2 P S'
_chemical_formula_sum            'C24 H36 Au N2 P S'
_chemical_formula_weight         612.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-09-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-01 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                96.8350(10)
_cell_angle_beta                 111.0030(10)
_cell_angle_gamma                94.0950(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4554(4)
_cell_length_b                   11.6097(6)
_cell_length_c                   11.8845(5)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    170.15
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      2.32
_cell_volume                     1200.09(10)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            53061
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.571
_diffrn_reflns_theta_min         1.780
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.296
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1059 before and 0.0635 after correction. The Ratio of minimum to maximum transmission is 0.9058. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         6.432
_refine_diff_density_min         -2.642
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         6700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0294
_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)+4.9030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0643
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6212
_reflns_number_total             6700
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00238e2.cif
_cod_data_source_block           tk19001
_cod_depositor_comments
'Adding full bibliography for 7715304--7715308.cif.'
_cod_database_code               7715304
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C19(H19), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C8(H8A,H8B), C24(H24A,H24B), C18(H18A,H18B), C23(H23A,H23B),
 C14(H14A,H14B), C12(H12A,H12B), C9(H9A,H9B), C21(H21A,H21B), C17(H17A,H17B),
 C10(H10A,H10B), C22(H22A,H22B), C11(H11A,H11B), C15(H15A,H15B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.30354(2) 0.67528(2) 0.48028(2) 0.02465(4) Uani 1 1 d . . . . .
P1 P 0.37955(10) 0.68244(7) 0.31795(7) 0.01788(16) Uani 1 1 d . . . . .
S1 S 0.34732(19) 0.94360(12) 0.84956(13) 0.0553(3) Uani 1 1 d . . . . .
C7 C 0.3199(4) 0.5415(3) 0.2140(3) 0.0201(6) Uani 1 1 d . . . . .
H7 H 0.206243 0.526464 0.186378 0.024 Uiso 1 1 calc R . . . .
N1 N 0.3395(5) 0.8661(3) 0.7247(3) 0.0379(8) Uani 1 1 d . . . . .
C19 C 0.2890(4) 0.7933(3) 0.2271(3) 0.0196(6) Uani 1 1 d . . . . .
H19 H 0.327651 0.795971 0.159267 0.023 Uiso 1 1 calc R . . . .
N2 N 0.2525(5) 0.8545(4) 0.8989(4) 0.0445(9) Uani 1 1 d . . . . .
C1 C 0.2282(4) 0.6654(3) 0.6211(3) 0.0260(7) Uani 1 1 d . . . . .
C20 C 0.3296(4) 0.9147(3) 0.3063(3) 0.0258(7) Uani 1 1 d . . . . .
H20A H 0.297309 0.912053 0.376568 0.031 Uiso 1 1 calc R . . . .
H20B H 0.441593 0.936618 0.338334 0.031 Uiso 1 1 calc R . . . .
C13 C 0.5878(4) 0.7119(3) 0.3578(3) 0.0233(7) Uani 1 1 d . . . . .
H13 H 0.625607 0.633679 0.355403 0.028 Uiso 1 1 calc R . . . .
C8 C 0.3577(4) 0.5390(3) 0.0990(3) 0.0257(7) Uani 1 1 d . . . . .
H8A H 0.469533 0.555239 0.122231 0.031 Uiso 1 1 calc R . . . .
H8B H 0.309574 0.600722 0.053022 0.031 Uiso 1 1 calc R . . . .
C24 C 0.1156(4) 0.7604(3) 0.1718(3) 0.0238(7) Uani 1 1 d . . . . .
H24A H 0.090831 0.685076 0.116042 0.029 Uiso 1 1 calc R . . . .
H24B H 0.077417 0.749899 0.237866 0.029 Uiso 1 1 calc R . . . .
C3 C 0.2069(5) 0.7561(4) 0.8160(3) 0.0312(8) Uani 1 1 d . . . . .
C18 C 0.6374(4) 0.7748(3) 0.2690(4) 0.0278(7) Uani 1 1 d . . . . .
H18A H 0.585890 0.731659 0.185073 0.033 Uiso 1 1 calc R . . . .
H18B H 0.606214 0.854381 0.270139 0.033 Uiso 1 1 calc R . . . .
C23 C 0.0354(5) 0.8540(4) 0.1017(4) 0.0308(8) Uani 1 1 d . . . . .
H23A H 0.063090 0.856834 0.029126 0.037 Uiso 1 1 calc R . . . .
H23B H -0.076420 0.832657 0.072881 0.037 Uiso 1 1 calc R . . . .
C2 C 0.2582(4) 0.7622(4) 0.7157(3) 0.0287(8) Uani 1 1 d . . . . .
C6 C 0.1478(5) 0.5687(4) 0.6348(4) 0.0312(8) Uani 1 1 d . . . . .
H6 H 0.128228 0.500731 0.575806 0.037 Uiso 1 1 calc R . . . .
C14 C 0.6705(5) 0.7755(4) 0.4881(4) 0.0321(8) Uani 1 1 d . . . . .
H14A H 0.641258 0.732460 0.545147 0.038 Uiso 1 1 calc R . . . .
H14B H 0.639080 0.854719 0.495012 0.038 Uiso 1 1 calc R . . . .
C5 C 0.0902(5) 0.5614(4) 0.7314(4) 0.0392(10) Uani 1 1 d . . . . .
H5 H 0.031812 0.491746 0.732339 0.047 Uiso 1 1 calc R . . . .
C12 C 0.3841(5) 0.4421(3) 0.2835(4) 0.0309(8) Uani 1 1 d . . . . .
H12A H 0.497001 0.457177 0.317903 0.037 Uiso 1 1 calc R . . . .
H12B H 0.348662 0.440725 0.352303 0.037 Uiso 1 1 calc R . . . .
C9 C 0.2998(5) 0.4195(4) 0.0177(4) 0.0323(8) Uani 1 1 d . . . . .
H9A H 0.187307 0.405041 -0.009348 0.039 Uiso 1 1 calc R . . . .
H9B H 0.326356 0.419035 -0.055763 0.039 Uiso 1 1 calc R . . . .
C21 C 0.2511(5) 1.0059(3) 0.2320(4) 0.0315(8) Uani 1 1 d . . . . .
H21A H 0.288311 1.011949 0.164701 0.038 Uiso 1 1 calc R . . . .
H21B H 0.277184 1.083117 0.284717 0.038 Uiso 1 1 calc R . . . .
C17 C 0.8092(5) 0.7830(4) 0.3037(5) 0.0406(10) Uani 1 1 d . . . . .
H17A H 0.839148 0.703335 0.295515 0.049 Uiso 1 1 calc R . . . .
H17B H 0.838852 0.826315 0.247057 0.049 Uiso 1 1 calc R . . . .
C10 C 0.3711(5) 0.3232(4) 0.0872(4) 0.0357(9) Uani 1 1 d . . . . .
H10A H 0.331460 0.246529 0.034151 0.043 Uiso 1 1 calc R . . . .
H10B H 0.483125 0.335149 0.109703 0.043 Uiso 1 1 calc R . . . .
C22 C 0.0784(5) 0.9736(4) 0.1794(4) 0.0330(9) Uani 1 1 d . . . . .
H22A H 0.040050 0.973711 0.246768 0.040 Uiso 1 1 calc R . . . .
H22B H 0.029911 1.032552 0.129197 0.040 Uiso 1 1 calc R . . . .
C4 C 0.1200(5) 0.6552(4) 0.8215(4) 0.0375(10) Uani 1 1 d . . . . .
H4 H 0.082963 0.652053 0.885690 0.045 Uiso 1 1 calc R . . . .
C11 C 0.3349(5) 0.3231(3) 0.2018(4) 0.0361(9) Uani 1 1 d . . . . .
H11A H 0.387828 0.263141 0.247930 0.043 Uiso 1 1 calc R . . . .
H11B H 0.223740 0.302064 0.178502 0.043 Uiso 1 1 calc R . . . .
C15 C 0.8439(5) 0.7853(4) 0.5237(4) 0.0419(11) Uani 1 1 d . . . . .
H15A H 0.894466 0.831004 0.606410 0.050 Uiso 1 1 calc R . . . .
H15B H 0.876650 0.706174 0.525768 0.050 Uiso 1 1 calc R . . . .
C16 C 0.8934(5) 0.8444(4) 0.4334(5) 0.0485(12) Uani 1 1 d . . . . .
H16A H 0.872919 0.926922 0.439241 0.058 Uiso 1 1 calc R . . . .
H16B H 1.004575 0.843733 0.454871 0.058 Uiso 1 1 calc R . . . .
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'
P P 0.1023 0.0942 '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_
_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 P1 177.90(11) . . ?
C7 P1 Au1 110.63(11) . . ?
C7 P1 C13 105.29(16) . . ?
C19 P1 Au1 110.91(11) . . ?
C19 P1 C7 106.36(15) . . ?
C19 P1 C13 107.80(16) . . ?
C13 P1 Au1 115.33(12) . . ?
N2 S1 N1 101.4(2) . . ?
P1 C7 H7 106.8 . . ?
C8 C7 P1 114.8(2) . . ?
C8 C7 H7 106.8 . . ?
C8 C7 C12 111.0(3) . . ?
C12 C7 P1 110.2(2) . . ?
C12 C7 H7 106.8 . . ?
C2 N1 S1 106.2(3) . . ?
P1 C19 H19 108.7 . . ?
C20 C19 P1 110.6(2) . . ?
C20 C19 H19 108.7 . . ?
C24 C19 P1 110.0(2) . . ?
C24 C19 H19 108.7 . . ?
C24 C19 C20 110.2(3) . . ?
C3 N2 S1 106.5(3) . . ?
C2 C1 Au1 121.3(3) . . ?
C6 C1 Au1 124.8(3) . . ?
C6 C1 C2 114.0(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 C19 110.6(3) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
P1 C13 H13 106.1 . . ?
C18 C13 P1 115.6(3) . . ?
C18 C13 H13 106.1 . . ?
C14 C13 P1 112.3(3) . . ?
C14 C13 H13 106.1 . . ?
C14 C13 C18 109.9(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 C9 110.6(3) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C19 C24 H24A 109.3 . . ?
C19 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C23 C24 C19 111.6(3) . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
N2 C3 C2 112.9(4) . . ?
N2 C3 C4 126.1(4) . . ?
C4 C3 C2 120.9(4) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C17 C18 C13 110.8(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C22 C23 C24 112.0(3) . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
N1 C2 C1 125.2(3) . . ?
N1 C2 C3 113.0(4) . . ?
C1 C2 C3 121.8(4) . . ?
C1 C6 H6 117.3 . . ?
C1 C6 C5 125.4(4) . . ?
C5 C6 H6 117.3 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C13 C14 C15 111.1(3) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5 120.1 . . ?
C7 C12 H12A 109.2 . . ?
C7 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C11 C12 C7 112.1(3) . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 C8 110.3(3) . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 C22 110.9(3) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C16 C17 C18 111.4(4) . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 C9 110.9(3) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C23 C22 C21 110.6(3) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.9(4) . . ?
C5 C4 H4 121.1 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C10 C11 C12 111.9(3) . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.3(4) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C17 C16 C15 111.4(4) . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
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 P1 2.2954(8) . ?
Au1 C1 2.052(3) . ?
P1 C7 1.846(3) . ?
P1 C19 1.838(3) . ?
P1 C13 1.848(4) . ?
S1 N1 1.616(4) . ?
S1 N2 1.614(4) . ?
C7 H7 1.0000 . ?
C7 C8 1.530(5) . ?
C7 C12 1.533(5) . ?
N1 C2 1.355(5) . ?
C19 H19 1.0000 . ?
C19 C20 1.538(5) . ?
C19 C24 1.531(5) . ?
N2 C3 1.349(6) . ?
C1 C2 1.425(5) . ?
C1 C6 1.369(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.523(5) . ?
C13 H13 1.0000 . ?
C13 C18 1.536(5) . ?
C13 C14 1.528(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.534(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.527(5) . ?
C3 C2 1.446(5) . ?
C3 C4 1.404(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.519(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.514(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.444(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.531(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.369(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.527(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.521(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.525(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.515(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.519(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C4 H4 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.527(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
