#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:19:20 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298011 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/40/7134035.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_7134035
loop_
_publ_author_name
'Yang, Eric S.'
'Goicoechea, Jose M.'
_publ_section_title
;
 Cyaphide group transfer from covalent metal complexes: contrasting
 pathways to transmetallation.
;
_journal_issue                   4
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              725
_journal_page_last               727
_journal_paper_doi               10.1039/d4cc06131d
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C57 H77 Au Ga N4 P, C7 H8'
_chemical_formula_sum            'C64 H85 Au Ga N4 P'
_chemical_formula_weight         1208.01
_chemical_name_systematic
;
 (IDipp)AuGa(CP)(NacNac)*tol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2024-11-14 deposited with the CCDC.	2024-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.5020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.71270(10)
_cell_length_b                   22.9597(2)
_cell_length_c                   21.0072(2)
_cell_measurement_reflns_used    39077
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.3950
_cell_measurement_theta_min      3.7990
_cell_volume                     6064.20(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SUPERFLIP (Palatinus, Chapius 2007)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            67534
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.460
_diffrn_reflns_theta_min         3.831
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         12642
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0211
_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)+(0.0248P)²+2.5763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0523
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11600
_reflns_number_total             12642
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc06131d2.cif
_cod_data_source_block           ESY392
_cod_depositor_comments
'Adding full bibliography for 7134035--7134036.cif.'
_cod_original_cell_volume        6064.19(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7134035
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.374
_shelx_estimated_absorpt_t_max   0.664
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'
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 0.31987(2) 0.13218(2) 0.19871(2) 0.01819(3) Uani 1 1 d . . . . .
Ga1 Ga 0.29060(2) 0.23526(2) 0.18456(2) 0.01811(5) Uani 1 1 d . . . . .
N1 N 0.29074(13) -0.00263(7) 0.21684(7) 0.0203(3) Uani 1 1 d . . . . .
N2 N 0.43960(13) 0.02797(7) 0.26491(7) 0.0199(3) Uani 1 1 d . . . . .
N3 N 0.14521(13) 0.26750(7) 0.15287(7) 0.0193(3) Uani 1 1 d . . . . .
N4 N 0.35605(14) 0.27769(7) 0.11658(8) 0.0229(3) Uani 1 1 d . . . . .
C1 C 0.33015(16) 0.29137(9) 0.25885(9) 0.0243(4) Uani 1 1 d . . . . .
P1 P 0.36730(5) 0.33087(3) 0.31774(3) 0.03721(13) Uani 1 1 d . . . . .
C2 C 0.35222(15) 0.04589(8) 0.22435(8) 0.0183(3) Uani 1 1 d . . . . .
C3 C 0.33757(17) -0.04940(9) 0.25216(10) 0.0267(4) Uani 1 1 d . . . . .
H3 H 0.308950 -0.087418 0.254594 0.032 Uiso 1 1 calc R U . . .
C4 C 0.43196(17) -0.02985(9) 0.28230(10) 0.0253(4) Uani 1 1 d . . . . .
H4 H 0.483292 -0.051559 0.310097 0.030 Uiso 1 1 calc R U . . .
C5 C 0.19140(16) -0.00805(8) 0.17418(9) 0.0225(4) Uani 1 1 d . . . . .
C6 C 0.09719(17) 0.00159(9) 0.19839(10) 0.0266(4) Uani 1 1 d . . . . .
C7 C 0.00205(18) -0.00771(11) 0.15650(12) 0.0357(5) Uani 1 1 d . . . . .
H7 H -0.064059 -0.001377 0.171358 0.043 Uiso 1 1 calc R U . . .
C8 C 0.0032(2) -0.02593(11) 0.09394(12) 0.0377(5) Uani 1 1 d . . . . .
H8 H -0.061992 -0.032357 0.066347 0.045 Uiso 1 1 calc R U . . .
C9 C 0.0981(2) -0.03485(10) 0.07131(10) 0.0342(5) Uani 1 1 d . . . . .
H9 H 0.097460 -0.046930 0.028001 0.041 Uiso 1 1 calc R U . . .
C10 C 0.19504(18) -0.02651(9) 0.11065(10) 0.0264(4) Uani 1 1 d . . . . .
C11 C 0.09429(19) 0.02049(11) 0.26721(11) 0.0334(5) Uani 1 1 d . . . . .
H11 H 0.169163 0.022161 0.289860 0.040 Uiso 1 1 calc R U . . .
C12 C 0.0466(3) 0.08127(14) 0.26863(15) 0.0581(8) Uani 1 1 d . . . . .
H12A H 0.045171 0.092960 0.313360 0.087 Uiso 1 1 calc R U . . .
H12B H 0.089949 0.108915 0.248221 0.087 Uiso 1 1 calc R U . . .
H12C H -0.026056 0.081033 0.245212 0.087 Uiso 1 1 calc R U . . .
C13 C 0.0337(3) -0.02309(15) 0.30239(15) 0.0636(9) Uani 1 1 d . . . . .
H13A H 0.033008 -0.009833 0.346676 0.095 Uiso 1 1 calc R U . . .
H13B H -0.039556 -0.026318 0.280245 0.095 Uiso 1 1 calc R U . . .
H13C H 0.068458 -0.061210 0.302941 0.095 Uiso 1 1 calc R U . . .
C14 C 0.2995(2) -0.03622(10) 0.08556(11) 0.0333(5) Uani 1 1 d . . . . .
H14 H 0.356246 -0.039389 0.123811 0.040 Uiso 1 1 calc R U . . .
C15 C 0.3264(3) 0.01605(13) 0.04668(15) 0.0500(7) Uani 1 1 d . . . . .
H15A H 0.394067 0.009114 0.030817 0.075 Uiso 1 1 calc R U . . .
H15B H 0.269988 0.021931 0.010106 0.075 Uiso 1 1 calc R U . . .
H15C H 0.332614 0.050822 0.074031 0.075 Uiso 1 1 calc R U . . .
C16 C 0.3017(3) -0.09230(13) 0.04721(16) 0.0579(8) Uani 1 1 d . . . . .
H16A H 0.370907 -0.096165 0.032336 0.087 Uiso 1 1 calc R U . . .
H16B H 0.290396 -0.125589 0.074603 0.087 Uiso 1 1 calc R U . . .
H16C H 0.245299 -0.091274 0.010001 0.087 Uiso 1 1 calc R U . . .
C17 C 0.53470(17) 0.06162(9) 0.28461(10) 0.0272(4) Uani 1 1 d . . . . .
C18 C 0.5435(3) 0.09335(11) 0.34165(12) 0.0447(7) Uani 1 1 d . . . . .
C19 C 0.6432(4) 0.12038(13) 0.36098(18) 0.0754(14) Uani 1 1 d . . . . .
H19 H 0.653254 0.142841 0.399383 0.091 Uiso 1 1 calc R U . . .
C20 C 0.7257(3) 0.11520(17) 0.3261(2) 0.0848(16) Uani 1 1 d . . . . .
H20 H 0.792045 0.133275 0.340896 0.102 Uiso 1 1 calc R U . . .
C21 C 0.7126(2) 0.08415(16) 0.27030(19) 0.0646(10) Uani 1 1 d . . . . .
H21 H 0.770509 0.080694 0.246661 0.078 Uiso 1 1 calc R U . . .
C22 C 0.61637(19) 0.05736(11) 0.24706(13) 0.0378(5) Uani 1 1 d . . . . .
C23 C 0.4535(3) 0.09879(14) 0.38025(12) 0.0605(9) Uani 1 1 d . . . . .
H23 H 0.394805 0.071652 0.362703 0.073 Uiso 1 1 calc R U . A 1
C24 C 0.4073(12) 0.1567(4) 0.3959(6) 0.083(3) Uani 0.58(2) 1 d . . P B 1
H24A H 0.349711 0.150359 0.421364 0.124 Uiso 0.58(2) 1 calc R U P B 1
H24B H 0.462989 0.180546 0.420620 0.124 Uiso 0.58(2) 1 calc R U P B 1
H24C H 0.379343 0.176920 0.355852 0.124 Uiso 0.58(2) 1 calc R U P B 1
C25 C 0.5035(10) 0.0786(6) 0.4495(3) 0.071(3) Uani 0.58(2) 1 d . . P B 1
H25A H 0.449600 0.080824 0.478279 0.107 Uiso 0.58(2) 1 calc R U P B 1
H25B H 0.528690 0.038415 0.447746 0.107 Uiso 0.58(2) 1 calc R U P B 1
H25C H 0.563379 0.104094 0.465670 0.107 Uiso 0.58(2) 1 calc R U P B 1
C24A C 0.4373(10) 0.1679(5) 0.3782(6) 0.050(3) Uani 0.42(2) 1 d . . P B 2
H24D H 0.379480 0.178416 0.402155 0.076 Uiso 0.42(2) 1 calc R U P B 2
H24E H 0.503177 0.187000 0.397911 0.076 Uiso 0.42(2) 1 calc R U P B 2
H24F H 0.419453 0.180741 0.333450 0.076 Uiso 0.42(2) 1 calc R U P B 2
C25A C 0.4486(14) 0.0558(5) 0.4390(6) 0.060(4) Uani 0.42(2) 1 d . . P B 2
H25D H 0.385749 0.064809 0.459179 0.090 Uiso 0.42(2) 1 calc R U P B 2
H25E H 0.444196 0.015529 0.423436 0.090 Uiso 0.42(2) 1 calc R U P B 2
H25F H 0.512800 0.060601 0.470694 0.090 Uiso 0.42(2) 1 calc R U P B 2
C26 C 0.6025(2) 0.02583(15) 0.18282(14) 0.0502(7) Uani 1 1 d . . . . .
H26 H 0.527330 0.011598 0.175324 0.060 Uiso 1 1 calc R U . C 1
C27 C 0.616(2) 0.0627(7) 0.1263(6) 0.089(5) Uani 0.55(3) 1 d . . P D 1
H27A H 0.605430 0.038873 0.087229 0.134 Uiso 0.55(3) 1 calc R U P D 1
H27B H 0.563004 0.094176 0.122232 0.134 Uiso 0.55(3) 1 calc R U P D 1
H27C H 0.687412 0.079473 0.132338 0.134 Uiso 0.55(3) 1 calc R U P D 1
C28 C 0.6764(7) -0.0312(6) 0.1828(8) 0.079(4) Uani 0.55(3) 1 d . . P D 1
H28A H 0.667967 -0.055630 0.219973 0.118 Uiso 0.55(3) 1 calc R U P D 1
H28B H 0.655234 -0.053241 0.143081 0.118 Uiso 0.55(3) 1 calc R U P D 1
H28C H 0.750962 -0.019289 0.185466 0.118 Uiso 0.55(3) 1 calc R U P D 1
C27A C 0.5778(8) 0.0778(7) 0.1311(7) 0.050(3) Uani 0.45(3) 1 d . . P D 2
H27D H 0.510323 0.096464 0.136388 0.075 Uiso 0.45(3) 1 calc R U P D 2
H27E H 0.635233 0.106642 0.138044 0.075 Uiso 0.45(3) 1 calc R U P D 2
H27F H 0.572963 0.061914 0.087477 0.075 Uiso 0.45(3) 1 calc R U P D 2
C28A C 0.7032(18) -0.0022(13) 0.1752(7) 0.097(7) Uani 0.45(3) 1 d . . P D 2
H28D H 0.695371 -0.022740 0.133869 0.146 Uiso 0.45(3) 1 calc R U P D 2
H28E H 0.758893 0.027440 0.176295 0.146 Uiso 0.45(3) 1 calc R U P D 2
H28F H 0.722714 -0.030054 0.210286 0.146 Uiso 0.45(3) 1 calc R U P D 2
C29 C 0.13477(16) 0.31973(8) 0.12557(9) 0.0215(4) Uani 1 1 d . . . . .
C30 C 0.22002(17) 0.35164(8) 0.10783(9) 0.0239(4) Uani 1 1 d . . . . .
H30 H 0.208469 0.392231 0.101368 0.029 Uiso 1 1 calc R U . . .
C31 C 0.32039(17) 0.33067(9) 0.09852(9) 0.0240(4) Uani 1 1 d . . . . .
C32 C 0.02492(17) 0.34613(9) 0.10960(11) 0.0290(4) Uani 1 1 d . . . . .
H32A H 0.030330 0.384468 0.089833 0.044 Uiso 1 1 calc R U . . .
H32B H -0.019906 0.320648 0.079501 0.044 Uiso 1 1 calc R U . . .
H32C H -0.006768 0.350368 0.149135 0.044 Uiso 1 1 calc R U . . .
C33 C 0.3881(2) 0.37057(10) 0.06443(12) 0.0346(5) Uani 1 1 d . . . . .
H33A H 0.350639 0.407535 0.054548 0.052 Uiso 1 1 calc R U . . .
H33B H 0.455721 0.377903 0.092220 0.052 Uiso 1 1 calc R U . . .
H33C H 0.401823 0.352213 0.024354 0.052 Uiso 1 1 calc R U . . .
C34 C 0.05075(16) 0.23614(9) 0.16225(10) 0.0236(4) Uani 1 1 d . . . . .
C35 C 0.00617(17) 0.24416(10) 0.21889(11) 0.0282(4) Uani 1 1 d . . . . .
C36 C -0.08874(19) 0.21480(11) 0.22477(13) 0.0369(5) Uani 1 1 d . . . . .
H36 H -0.120512 0.219850 0.262583 0.044 Uiso 1 1 calc R U . . .
C37 C -0.13641(19) 0.17886(11) 0.17666(14) 0.0403(6) Uani 1 1 d . . . . .
H37 H -0.201560 0.160058 0.180957 0.048 Uiso 1 1 calc R U . . .
C38 C -0.09004(19) 0.17004(11) 0.12231(13) 0.0380(5) Uani 1 1 d . . . . .
H38 H -0.122783 0.144287 0.089903 0.046 Uiso 1 1 calc R U . . .
C39 C 0.00427(17) 0.19822(9) 0.11382(10) 0.0283(4) Uani 1 1 d . . . . .
C40 C 0.05753(19) 0.28233(11) 0.27365(11) 0.0334(5) Uani 1 1 d . . . . .
H40 H 0.117064 0.304109 0.258246 0.040 Uiso 1 1 calc R U . . .
C41 C 0.1053(2) 0.24435(13) 0.33056(12) 0.0468(6) Uani 1 1 d . . . . .
H41A H 0.138386 0.269297 0.365789 0.070 Uiso 1 1 calc R U . . .
H41B H 0.048996 0.221020 0.345260 0.070 Uiso 1 1 calc R U . . .
H41C H 0.159161 0.218437 0.317063 0.070 Uiso 1 1 calc R U . . .
C42 C -0.0199(2) 0.32724(13) 0.29474(14) 0.0484(7) Uani 1 1 d . . . . .
H42A H 0.017053 0.350738 0.330117 0.073 Uiso 1 1 calc R U . . .
H42B H -0.046087 0.352645 0.258354 0.073 Uiso 1 1 calc R U . . .
H42C H -0.079936 0.307006 0.309223 0.073 Uiso 1 1 calc R U . . .
C43 C 0.0534(2) 0.18700(10) 0.05349(11) 0.0350(5) Uani 1 1 d . . . . .
H43 H 0.115639 0.213776 0.054122 0.042 Uiso 1 1 calc R U . . .
C44 C 0.0943(2) 0.12487(12) 0.05329(13) 0.0459(6) Uani 1 1 d . . . . .
H44A H 0.125887 0.118132 0.014103 0.069 Uiso 1 1 calc R U . . .
H44B H 0.148245 0.118644 0.091097 0.069 Uiso 1 1 calc R U . . .
H44C H 0.035158 0.097719 0.054534 0.069 Uiso 1 1 calc R U . . .
C45 C -0.0241(3) 0.19942(14) -0.00771(13) 0.0562(8) Uani 1 1 d . . . . .
H45A H 0.010749 0.191630 -0.045428 0.084 Uiso 1 1 calc R U . . .
H45B H -0.086709 0.174271 -0.008969 0.084 Uiso 1 1 calc R U . . .
H45C H -0.046270 0.240316 -0.008016 0.084 Uiso 1 1 calc R U . . .
C46 C 0.45058(17) 0.25705(9) 0.09345(10) 0.0271(4) Uani 1 1 d . . . . .
C47 C 0.55109(19) 0.26684(10) 0.12877(12) 0.0330(5) Uani 1 1 d . . . . .
C48 C 0.6405(2) 0.24971(12) 0.10184(15) 0.0454(6) Uani 1 1 d . . . . .
H48 H 0.709321 0.256211 0.125197 0.054 Uiso 1 1 calc R U . . .
C49 C 0.6310(2) 0.22371(13) 0.04242(15) 0.0494(7) Uani 1 1 d . . . . .
H49 H 0.692859 0.213417 0.024585 0.059 Uiso 1 1 calc R U . . .
C50 C 0.5315(2) 0.21253(12) 0.00861(13) 0.0430(6) Uani 1 1 d . . . . .
H50 H 0.525580 0.193941 -0.032169 0.052 Uiso 1 1 calc R U . . .
C51 C 0.4394(2) 0.22811(11) 0.03340(11) 0.0346(5) Uani 1 1 d . . . . .
C52 C 0.56465(19) 0.29324(12) 0.19581(13) 0.0387(5) Uani 1 1 d . . . . .
H52 H 0.495021 0.310766 0.202309 0.046 Uiso 1 1 calc R U . . .
C53 C 0.5914(2) 0.24492(14) 0.24634(14) 0.0486(7) Uani 1 1 d . . . . .
H53A H 0.600118 0.262016 0.289542 0.073 Uiso 1 1 calc R U . . .
H53B H 0.533511 0.216346 0.242077 0.073 Uiso 1 1 calc R U . . .
H53C H 0.657605 0.225605 0.239586 0.073 Uiso 1 1 calc R U . . .
C54 C 0.6486(2) 0.34126(15) 0.20566(17) 0.0575(8) Uani 1 1 d . . . . .
H54A H 0.653667 0.356517 0.249577 0.086 Uiso 1 1 calc R U . . .
H54B H 0.717589 0.325323 0.198927 0.086 Uiso 1 1 calc R U . . .
H54C H 0.628321 0.372763 0.174797 0.086 Uiso 1 1 calc R U . . .
C55 C 0.3315(2) 0.21207(15) -0.00297(12) 0.0501(7) Uani 1 1 d . . . . .
H55 H 0.284778 0.205357 0.030673 0.060 Uiso 1 1 calc R U . E 1
C56 C 0.3306(9) 0.1520(5) -0.0421(4) 0.049(2) Uani 0.71(2) 1 d . . P F 1
H56A H 0.366342 0.121669 -0.013939 0.074 Uiso 0.71(2) 1 calc R U P F 1
H56B H 0.256964 0.140232 -0.056985 0.074 Uiso 0.71(2) 1 calc R U P F 1
H56C H 0.368022 0.157275 -0.079271 0.074 Uiso 0.71(2) 1 calc R U P F 1
C57 C 0.2784(8) 0.2565(2) -0.0452(4) 0.058(2) Uani 0.71(2) 1 d . . P F 1
H57A H 0.209649 0.241622 -0.066216 0.087 Uiso 0.71(2) 1 calc R U P F 1
H57B H 0.266955 0.291217 -0.019991 0.087 Uiso 0.71(2) 1 calc R U P F 1
H57C H 0.322661 0.266649 -0.078022 0.087 Uiso 0.71(2) 1 calc R U P F 1
C56A C 0.325(3) 0.1613(13) -0.0262(14) 0.084(10) Uani 0.29(2) 1 d . . P F 2
H56D H 0.252512 0.154785 -0.048754 0.126 Uiso 0.29(2) 1 calc R U P F 2
H56E H 0.375798 0.156859 -0.056529 0.126 Uiso 0.29(2) 1 calc R U P F 2
H56F H 0.340530 0.132793 0.008624 0.126 Uiso 0.29(2) 1 calc R U P F 2
C57A C 0.3225(16) 0.2613(5) -0.0706(9) 0.055(4) Uani 0.29(2) 1 d . . P F 2
H57D H 0.327427 0.301589 -0.054910 0.083 Uiso 0.29(2) 1 calc R U P F 2
H57E H 0.380904 0.253513 -0.095049 0.083 Uiso 0.29(2) 1 calc R U P F 2
H57F H 0.254373 0.255621 -0.098427 0.083 Uiso 0.29(2) 1 calc R U P F 2
C1S C 0.7228(5) 0.9586(3) 0.3803(3) 0.0421(14) Uani 0.5 1 d D U P G -1
H1S1 H 0.735461 0.925725 0.352686 0.063 Uiso 0.5 1 calc R U P G -1
H1S2 H 0.647098 0.968790 0.372907 0.063 Uiso 0.5 1 calc R U P G -1
H1S3 H 0.764855 0.992203 0.369977 0.063 Uiso 0.5 1 calc R U P G -1
C2S C 0.7536(2) 0.94282(12) 0.44664(12) 0.0465(14) Uani 0.5 1 d DG U P G -1
C3S C 0.7425(2) 0.98331(12) 0.49487(14) 0.0524(13) Uani 0.5 1 d DG U P G -1
H3S H 0.722200 1.022240 0.483724 0.063 Uiso 0.5 1 calc R U P G -1
C4S C 0.7612(2) 0.96652(15) 0.55951(15) 0.0609(16) Uani 0.5 1 d DG U P G -1
H4S H 0.753623 0.994047 0.592291 0.073 Uiso 0.5 1 calc R U P G -1
C5S C 0.7910(3) 0.90924(16) 0.57591(15) 0.0666(18) Uani 0.5 1 d DG U P G -1
H5S H 0.803695 0.897830 0.619842 0.080 Uiso 0.5 1 calc R U P G -1
C6S C 0.8021(3) 0.86875(13) 0.52768(16) 0.0671(18) Uani 0.5 1 d DG U P G -1
H6S H 0.822378 0.829813 0.538827 0.081 Uiso 0.5 1 calc R U P G -1
C7S C 0.7834(3) 0.88553(11) 0.46304(14) 0.0573(18) Uani 0.5 1 d DG U P G -1
H7S H 0.790981 0.858009 0.430257 0.069 Uiso 0.5 1 calc R U P G -1
C1T C 0.7051(3) 0.94635(18) 0.40037(17) 0.100(4) Uani 0.5 1 d DG U P G -2
H1T1 H 0.668979 0.909116 0.404388 0.149 Uiso 0.5 1 calc R U P G -2
H1T2 H 0.659113 0.978334 0.410256 0.149 Uiso 0.5 1 calc R U P G -2
H1T3 H 0.720659 0.950724 0.356298 0.149 Uiso 0.5 1 calc R U P G -2
C2T C 0.8046(2) 0.94765(11) 0.44544(12) 0.0540(16) Uani 0.5 1 d DG U P G -2
C3T C 0.8193(2) 0.89933(10) 0.48470(12) 0.069(2) Uani 0.5 1 d DG U P G -2
H3T H 0.769512 0.868249 0.479008 0.083 Uiso 0.5 1 calc R U P G -2
C4T C 0.9064(3) 0.89611(15) 0.53223(15) 0.089(2) Uani 0.5 1 d DG U P G -2
H4T H 0.916559 0.862815 0.559280 0.107 Uiso 0.5 1 calc R U P G -2
C5T C 0.9787(3) 0.9412(2) 0.54050(17) 0.094(3) Uani 0.5 1 d DG U P G -2
H5T H 1.038697 0.939001 0.573252 0.112 Uiso 0.5 1 calc R U P G -2
C6T C 0.9640(3) 0.98953(19) 0.50124(19) 0.079(2) Uani 0.5 1 d DG U P G -2
H6T H 1.013801 1.020617 0.506934 0.095 Uiso 0.5 1 calc R U P G -2
C7T C 0.8769(3) 0.99275(15) 0.45371(16) 0.0575(15) Uani 0.5 1 d DG U P G -2
H7T H 0.866770 1.026043 0.426647 0.069 Uiso 0.5 1 calc R U P G -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 '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'
Ga Ga -1.2846 0.7763 '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'
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
C2 Au1 Ga1 172.01(5) . . ?
N4 Ga1 N3 92.48(7) . . ?
N4 Ga1 C1 99.05(8) . . ?
N3 Ga1 C1 97.59(7) . . ?
N4 Ga1 Au1 119.48(5) . . ?
N3 Ga1 Au1 121.37(5) . . ?
C1 Ga1 Au1 120.86(6) . . ?
C2 N1 C3 112.26(16) . . ?
C2 N1 C5 125.44(16) . . ?
C3 N1 C5 122.17(17) . . ?
C2 N2 C4 111.89(16) . . ?
C2 N2 C17 126.16(16) . . ?
C4 N2 C17 121.76(17) . . ?
C29 N3 C34 118.63(16) . . ?
C29 N3 Ga1 120.27(13) . . ?
C34 N3 Ga1 121.02(12) . . ?
C31 N4 C46 117.98(16) . . ?
C31 N4 Ga1 119.06(13) . . ?
C46 N4 Ga1 122.28(13) . . ?
P1 C1 Ga1 175.54(13) . . ?
N1 C2 N2 103.17(16) . . ?
N1 C2 Au1 131.62(14) . . ?
N2 C2 Au1 124.24(13) . . ?
C4 C3 N1 105.97(18) . . ?
C4 C3 H3 127.0 . . ?
N1 C3 H3 127.0 . . ?
C3 C4 N2 106.72(17) . . ?
C3 C4 H4 126.6 . . ?
N2 C4 H4 126.6 . . ?
C6 C5 C10 123.18(19) . . ?
C6 C5 N1 118.88(18) . . ?
C10 C5 N1 117.82(18) . . ?
C5 C6 C7 117.2(2) . . ?
C5 C6 C11 122.68(19) . . ?
C7 C6 C11 120.1(2) . . ?
C8 C7 C6 120.9(2) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C7 120.5(2) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 121.3(2) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C5 117.0(2) . . ?
C9 C10 C14 121.2(2) . . ?
C5 C10 C14 121.82(19) . . ?
C6 C11 C13 111.2(2) . . ?
C6 C11 C12 110.3(2) . . ?
C13 C11 C12 111.2(2) . . ?
C6 C11 H11 108.0 . . ?
C13 C11 H11 108.0 . . ?
C12 C11 H11 108.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C15 110.5(2) . . ?
C10 C14 C16 113.2(2) . . ?
C15 C14 C16 111.1(2) . . ?
C10 C14 H14 107.2 . . ?
C15 C14 H14 107.2 . . ?
C16 C14 H14 107.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 123.4(2) . . ?
C18 C17 N2 119.0(2) . . ?
C22 C17 N2 117.5(2) . . ?
C17 C18 C19 115.5(3) . . ?
C17 C18 C23 122.5(3) . . ?
C19 C18 C23 122.0(3) . . ?
C20 C19 C18 122.1(3) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 121.5(4) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C17 117.3(3) . . ?
C21 C22 C26 120.2(3) . . ?
C17 C22 C26 122.5(2) . . ?
C18 C23 C24 122.9(7) . . ?
C18 C23 C25 103.9(4) . . ?
C24 C23 C25 100.1(6) . . ?
C18 C23 C25A 119.3(5) . . ?
C18 C23 C24A 100.0(5) . . ?
C25A C23 C24A 128.1(7) . . ?
C18 C23 H23 109.6 . . ?
C24 C23 H23 109.6 . . ?
C25 C23 H23 109.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24A H24D 109.5 . . ?
C23 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23 C25A H25D 109.5 . . ?
C23 C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C23 C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C28A C26 C22 108.6(10) . . ?
C27 C26 C22 115.2(6) . . ?
C27 C26 C28 109.2(7) . . ?
C22 C26 C28 113.3(6) . . ?
C28A C26 C27A 109.7(7) . . ?
C22 C26 C27A 103.4(6) . . ?
C27 C26 H26 106.2 . . ?
C22 C26 H26 106.2 . . ?
C28 C26 H26 106.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C27A H27D 109.5 . . ?
C26 C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C26 C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26 C28A H28D 109.5 . . ?
C26 C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C26 C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
N3 C29 C30 123.67(18) . . ?
N3 C29 C32 119.18(18) . . ?
C30 C29 C32 117.10(18) . . ?
C29 C30 C31 127.68(18) . . ?
C29 C30 H30 116.2 . . ?
C31 C30 H30 116.2 . . ?
N4 C31 C30 123.42(18) . . ?
N4 C31 C33 119.70(19) . . ?
C30 C31 C33 116.85(18) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 121.1(2) . . ?
C39 C34 N3 118.85(18) . . ?
C35 C34 N3 120.02(18) . . ?
C36 C35 C34 118.2(2) . . ?
C36 C35 C40 119.4(2) . . ?
C34 C35 C40 122.46(19) . . ?
C37 C36 C35 121.0(2) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 120.2(2) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C39 121.3(2) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C38 C39 C34 118.2(2) . . ?
C38 C39 C43 119.7(2) . . ?
C34 C39 C43 122.05(19) . . ?
C35 C40 C41 109.9(2) . . ?
C35 C40 C42 112.7(2) . . ?
C41 C40 C42 110.8(2) . . ?
C35 C40 H40 107.8 . . ?
C41 C40 H40 107.8 . . ?
C42 C40 H40 107.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 C44 110.2(2) . . ?
C39 C43 C45 112.2(2) . . ?
C44 C43 C45 110.6(2) . . ?
C39 C43 H43 107.9 . . ?
C44 C43 H43 107.9 . . ?
C45 C43 H43 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 120.8(2) . . ?
C47 C46 N4 120.7(2) . . ?
C51 C46 N4 118.5(2) . . ?
C46 C47 C48 118.3(2) . . ?
C46 C47 C52 121.7(2) . . ?
C48 C47 C52 120.0(2) . . ?
C49 C48 C47 121.5(3) . . ?
C49 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
C48 C49 C50 120.0(2) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C51 121.0(2) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C50 C51 C46 118.3(2) . . ?
C50 C51 C55 119.8(2) . . ?
C46 C51 C55 121.9(2) . . ?
C47 C52 C54 113.3(2) . . ?
C47 C52 C53 109.6(2) . . ?
C54 C52 C53 110.4(2) . . ?
C47 C52 H52 107.8 . . ?
C54 C52 H52 107.8 . . ?
C53 C52 H52 107.8 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56A C55 C51 115.1(17) . . ?
C57 C55 C51 116.3(4) . . ?
C57 C55 C56 108.9(5) . . ?
C51 C55 C56 113.9(5) . . ?
C56A C55 C57A 106.4(14) . . ?
C51 C55 C57A 101.0(6) . . ?
C57 C55 H55 105.6 . . ?
C51 C55 H55 105.6 . . ?
C56 C55 H55 105.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C56A H56D 109.5 . . ?
C55 C56A H56E 109.5 . . ?
H56D C56A H56E 109.5 . . ?
C55 C56A H56F 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C55 C57A H57D 109.5 . . ?
C55 C57A H57E 109.5 . . ?
H57D C57A H57E 109.5 . . ?
C55 C57A H57F 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C7S 120.0 . . ?
C3S C2S C1S 119.5(3) . . ?
C7S C2S C1S 120.1(3) . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C7S C6S C5S 120.0 . . ?
C7S C6S H6S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C6S C7S C2S 120.0 . . ?
C6S C7S H7S 120.0 . . ?
C2S C7S H7S 120.0 . . ?
C2T C1T H1T1 109.5 . . ?
C2T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C2T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C7T C2T C3T 120.0 . . ?
C7T C2T C1T 126.4 . . ?
C3T C2T C1T 113.5 . . ?
C4T C3T C2T 120.0 . . ?
C4T C3T H3T 120.0 . . ?
C2T C3T H3T 120.0 . . ?
C3T C4T C5T 120.0 . . ?
C3T C4T H4T 120.0 . . ?
C5T C4T H4T 120.0 . . ?
C6T C5T C4T 120.0 . . ?
C6T C5T H5T 120.0 . . ?
C4T C5T H5T 120.0 . . ?
C7T C6T C5T 120.0 . . ?
C7T C6T H6T 120.0 . . ?
C5T C6T H6T 120.0 . . ?
C6T C7T C2T 120.0 . . ?
C6T C7T H7T 120.0 . . ?
C2T C7T H7T 120.0 . . ?
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 C2 2.0782(18) . ?
Au1 Ga1 2.4074(2) . ?
Ga1 N4 2.0079(16) . ?
Ga1 N3 2.0108(16) . ?
Ga1 C1 2.029(2) . ?
N1 C2 1.357(2) . ?
N1 C3 1.388(2) . ?
N1 C5 1.442(2) . ?
N2 C2 1.360(2) . ?
N2 C4 1.384(2) . ?
N2 C17 1.443(3) . ?
N3 C29 1.327(2) . ?
N3 C34 1.439(3) . ?
N4 C31 1.334(3) . ?
N4 C46 1.441(3) . ?
C1 P1 1.550(2) . ?
C3 C4 1.348(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C5 C10 1.408(3) . ?
C6 C7 1.403(3) . ?
C6 C11 1.515(3) . ?
C7 C8 1.381(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(3) . ?
C9 H9 0.9500 . ?
C10 C14 1.516(3) . ?
C11 C13 1.520(4) . ?
C11 C12 1.524(4) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.519(3) . ?
C14 C16 1.521(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.393(3) . ?
C17 C22 1.397(3) . ?
C18 C19 1.416(5) . ?
C18 C23 1.502(5) . ?
C19 C20 1.370(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.361(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(4) . ?
C21 H21 0.9500 . ?
C22 C26 1.519(4) . ?
C23 C24 1.510(9) . ?
C23 C25 1.568(6) . ?
C23 C25A 1.589(9) . ?
C23 C24A 1.601(12) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26 C28A 1.462(12) . ?
C26 C27 1.488(13) . ?
C26 C28 1.611(11) . ?
C26 C27A 1.613(13) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29 C30 1.403(3) . ?
C29 C32 1.514(3) . ?
C30 C31 1.404(3) . ?
C30 H30 0.9500 . ?
C31 C33 1.508(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.402(3) . ?
C34 C35 1.404(3) . ?
C35 C36 1.403(3) . ?
C35 C40 1.515(3) . ?
C36 C37 1.374(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.397(3) . ?
C38 H38 0.9500 . ?
C39 C43 1.516(3) . ?
C40 C41 1.531(4) . ?
C40 C42 1.535(3) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.519(4) . ?
C43 C45 1.527(4) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.398(3) . ?
C46 C51 1.414(3) . ?
C47 C48 1.398(3) . ?
C47 C52 1.519(4) . ?
C48 C49 1.373(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.380(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.396(3) . ?
C50 H50 0.9500 . ?
C51 C55 1.514(4) . ?
C52 C54 1.527(4) . ?
C52 C53 1.538(4) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56A 1.26(3) . ?
C55 C57 1.452(6) . ?
C55 C56 1.606(9) . ?
C55 C57A 1.806(16) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C1S C2S 1.438(6) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.3977(17) . ?
C2S C7S 1.3977(17) . ?
C3S C4S 1.3975(17) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.3977(17) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.3976(17) . ?
C5S H5S 0.9500 . ?
C6S C7S 1.3975(17) . ?
C6S H6S 0.9500 . ?
C7S H7S 0.9500 . ?
C1T C2T 1.4639(18) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
C2T C7T 1.3785(17) . ?
C2T C3T 1.3786(17) . ?
C3T C4T 1.3784(17) . ?
C3T H3T 0.9500 . ?
C4T C5T 1.3785(17) . ?
C4T H4T 0.9500 . ?
C5T C6T 1.3785(17) . ?
C5T H5T 0.9500 . ?
C6T C7T 1.3785(17) . ?
C6T H6T 0.9500 . ?
C7T H7T 0.9500 . ?
