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#$Date: 2023-09-22 01:53:42 +0300 (Fri, 22 Sep 2023) $
#$Revision: 286453 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/39/7713995.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_7713995
loop_
_publ_author_name
'Moreno, Sonia'
'Royo, David'
'El Hachimi, Abdel Ghafour'
'Rodríguez-Castillo, María'
'Monge, Miguel'
'Olmos, Maria Elena'
'López-de-Luzuriaga, José Maria'
_publ_section_title
;
 Vapochromic Behaviour of a Gold(I)-Lead(II) complex as a VOC sensor
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02000B
_journal_year                    2023
_chemical_formula_moiety         'C39 H11 Au2 F20 N3 Pb, C7 H8'
_chemical_formula_sum            'C46 H19 Au2 F20 N3 Pb'
_chemical_formula_weight         1594.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-09-18 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.334(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7382(5)
_cell_length_b                   25.0335(13)
_cell_length_c                   15.6517(6)
_cell_measurement_reflns_used    3655
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.65
_cell_volume                     4435.5(3)
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28760
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         2.647
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    10.509
_exptl_absorpt_correction_T_max  0.5311
_exptl_absorpt_correction_T_min  0.4056
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.388
_exptl_crystal_description       prism
_exptl_crystal_F_000             2944
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.035
_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.194
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.237(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         7888
_refine_ls_number_restraints     266
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0435
_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)+(0.0404P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0910
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                6649
_reflns_number_total             7888
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02000b2.cif
_cod_data_source_block           mrc63sm70-verde
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7713995
_shelx_shelxl_version_number     2014/7
_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   0.353
_shelx_estimated_absorpt_t_max   0.506
_exptl_absorpt_correction_t_ave  0.4586
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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
Pb Pb 0.62194(5) 0.78463(3) 0.58586(5) 0.0268(2) Uani 1 1 d . . . . .
Au1 Au 0.77725(9) 0.75854(3) 0.75351(7) 0.02691(19) Uani 1 1 d . . . . .
Au2 Au 0.93936(4) 0.72613(3) 0.92215(4) 0.0269(2) Uani 1 1 d . . . . .
C1 C 0.737(2) 0.6790(9) 0.7245(14) 0.038(4) Uani 1 1 d . U . . .
C2 C 0.806(2) 0.6487(9) 0.6847(15) 0.039(5) Uani 1 1 d . U . . .
C3 C 0.787(2) 0.5946(8) 0.6695(15) 0.043(5) Uani 1 1 d . U . . .
C4 C 0.694(2) 0.5691(9) 0.6953(17) 0.050(5) Uani 1 1 d . U . . .
C5 C 0.618(2) 0.5975(9) 0.7300(17) 0.051(5) Uani 1 1 d . U . . .
C6 C 0.646(2) 0.6517(9) 0.7467(16) 0.041(5) Uani 1 1 d . U . . .
F1 F 0.8977(12) 0.6710(6) 0.6590(8) 0.053(4) Uani 1 1 d . . . . .
F2 F 0.8591(19) 0.5660(6) 0.6326(12) 0.090(4) Uani 1 1 d . . . . .
F3 F 0.6800(16) 0.5170(6) 0.6772(10) 0.090(4) Uani 1 1 d . . . . .
F4 F 0.5305(17) 0.5745(7) 0.7531(13) 0.085(6) Uani 1 1 d . . . . .
F5 F 0.5707(12) 0.6793(6) 0.7851(10) 0.057(4) Uani 1 1 d . . . . .
C7 C 0.8162(18) 0.8388(8) 0.7756(13) 0.033(4) Uani 1 1 d . U . . .
C8 C 0.9141(19) 0.8613(9) 0.7534(15) 0.037(4) Uani 1 1 d . U . . .
C9 C 0.943(2) 0.9143(9) 0.7715(16) 0.042(5) Uani 1 1 d . U . . .
C10 C 0.880(2) 0.9467(9) 0.8111(17) 0.047(5) Uani 1 1 d . U . . .
C11 C 0.784(2) 0.9263(9) 0.8309(15) 0.042(5) Uani 1 1 d . U . . .
C12 C 0.752(2) 0.8723(9) 0.8128(15) 0.037(5) Uani 1 1 d . U . . .
F6 F 0.9821(12) 0.8320(5) 0.7145(8) 0.044(3) Uani 1 1 d . . . . .
F7 F 1.0368(13) 0.9344(6) 0.7459(11) 0.066(5) Uani 1 1 d . . . . .
F8 F 0.9078(13) 0.9979(5) 0.8288(12) 0.079(5) Uani 1 1 d . . . . .
F9 F 0.7178(11) 0.9565(5) 0.8713(10) 0.054(4) Uani 1 1 d . . . . .
F10 F 0.6555(11) 0.8542(5) 0.8335(9) 0.045(3) Uani 1 1 d . . . . .
C13 C 1.0299(16) 0.6730(8) 0.8677(12) 0.026(4) Uani 1 1 d . U . . .
C14 C 1.123(2) 0.6863(9) 0.8314(15) 0.034(4) Uani 1 1 d . U . . .
C15 C 1.1842(18) 0.6509(9) 0.7927(13) 0.039(4) Uani 1 1 d . U . . .
C16 C 1.1534(18) 0.5975(8) 0.7888(13) 0.039(4) Uani 1 1 d . U . . .
C17 C 1.0592(19) 0.5823(8) 0.8220(13) 0.040(4) Uani 1 1 d . U . . .
C18 C 1.0036(17) 0.6180(8) 0.8589(13) 0.029(4) Uani 1 1 d . U . . .
F11 F 1.1597(10) 0.7384(5) 0.8391(9) 0.045(3) Uani 1 1 d . . . . .
F12 F 1.2742(11) 0.6669(5) 0.7632(9) 0.055(3) Uani 1 1 d . . . . .
F13 F 1.2106(11) 0.5621(5) 0.7512(8) 0.061(4) Uani 1 1 d . . . . .
F14 F 1.0279(12) 0.5289(5) 0.8152(9) 0.061(4) Uani 1 1 d . . . . .
F15 F 0.9148(10) 0.5999(5) 0.8923(9) 0.044(3) Uani 1 1 d . . . . .
C19 C 0.8476(16) 0.7789(8) 0.9800(12) 0.031(4) Uani 1 1 d . U . . .
C20 C 0.8849(18) 0.8290(8) 1.0086(14) 0.038(4) Uani 1 1 d . U . . .
C21 C 0.821(2) 0.8648(10) 1.0441(15) 0.051(5) Uani 1 1 d . U . . .
C22 C 0.715(2) 0.8476(9) 1.0559(14) 0.047(5) Uani 1 1 d . U . . .
C23 C 0.6743(18) 0.7955(9) 1.0310(13) 0.043(4) Uani 1 1 d . U . . .
C24 C 0.7396(18) 0.7629(8) 0.9950(13) 0.035(4) Uani 1 1 d . U . . .
F16 F 0.9883(10) 0.8465(5) 0.9990(9) 0.064(4) Uani 1 1 d . . . . .
F17 F 0.8563(17) 0.9138(6) 1.0660(12) 0.075(5) Uani 1 1 d . . . . .
F18 F 0.6474(13) 0.8812(6) 1.0897(10) 0.074(5) Uani 1 1 d . . . . .
F19 F 0.5717(11) 0.7806(6) 1.0462(10) 0.077(5) Uani 1 1 d . . . . .
F20 F 0.6999(11) 0.7143(5) 0.9737(10) 0.051(4) Uani 1 1 d . . . . .
N1 N 0.7791(14) 0.8341(8) 0.5407(12) 0.041(5) Uani 1 1 d . . . . .
C25 C 0.863(2) 0.8078(12) 0.5140(17) 0.057(7) Uani 1 1 d . U . . .
H25 H 0.8671 0.7701 0.5212 0.069 Uiso 1 1 calc R U . . .
C26 C 0.944(2) 0.8322(14) 0.4765(18) 0.072(7) Uani 1 1 d . U . . .
H26 H 1.0026 0.8115 0.4599 0.086 Uiso 1 1 calc R U . . .
C27 C 0.939(2) 0.8852(14) 0.4639(18) 0.074(7) Uani 1 1 d . U . . .
H27 H 0.9913 0.9024 0.4356 0.089 Uiso 1 1 calc R U . . .
C28 C 0.8543(18) 0.9154(11) 0.4934(15) 0.059(6) Uani 1 1 d . U . . .
H28 H 0.8503 0.9532 0.4890 0.071 Uiso 1 1 calc R U . . .
C29 C 0.7761(18) 0.8853(10) 0.5297(15) 0.044(5) Uani 1 1 d . U . . .
N2 N 0.6040(17) 0.8823(5) 0.5892(14) 0.029(3) Uani 1 1 d . . . . .
C30 C 0.6802(17) 0.9138(8) 0.5601(16) 0.040(5) Uani 1 1 d . U . . .
C31 C 0.665(2) 0.9698(9) 0.5595(16) 0.054(6) Uani 1 1 d . U . . .
H31 H 0.7175 0.9925 0.5397 0.065 Uiso 1 1 calc R U . . .
C32 C 0.577(2) 0.9902(9) 0.5869(17) 0.058(6) Uani 1 1 d . U . . .
H32 H 0.5659 1.0278 0.5853 0.070 Uiso 1 1 calc R U . . .
C33 C 0.503(2) 0.9597(9) 0.6166(15) 0.046(5) Uani 1 1 d . U . . .
H33 H 0.4426 0.9755 0.6388 0.056 Uiso 1 1 calc R U . . .
C34 C 0.5142(19) 0.9048(8) 0.6147(15) 0.038(5) Uani 1 1 d . U . . .
N3 N 0.4677(17) 0.8174(7) 0.6557(11) 0.033(5) Uani 1 1 d . . . . .
C35 C 0.435(2) 0.8682(9) 0.6450(15) 0.044(5) Uani 1 1 d . U . . .
C36 C 0.331(2) 0.8850(10) 0.6624(15) 0.057(6) Uani 1 1 d . U . . .
H36 H 0.3101 0.9217 0.6567 0.068 Uiso 1 1 calc R U . . .
C37 C 0.257(2) 0.8478(12) 0.6885(18) 0.065(7) Uani 1 1 d . U . . .
H37 H 0.1828 0.8581 0.6960 0.078 Uiso 1 1 calc R U . . .
C38 C 0.296(2) 0.7972(12) 0.7025(17) 0.063(6) Uani 1 1 d . U . . .
H38 H 0.2520 0.7717 0.7259 0.075 Uiso 1 1 calc R U . . .
C39 C 0.398(3) 0.7823(10) 0.6831(16) 0.052(7) Uani 1 1 d . U . . .
H39 H 0.4210 0.7458 0.6892 0.062 Uiso 1 1 calc R U . . .
C40 C 1.203(2) 1.0123(12) 0.9433(19) 0.087(9) Uani 1 1 d . . . . .
H40A H 1.1716 1.0112 0.9952 0.131 Uiso 1 1 calc R U . . .
H40B H 1.1399 1.0210 0.8905 0.131 Uiso 1 1 calc R U . . .
H40C H 1.2650 1.0398 0.9521 0.131 Uiso 1 1 calc R U . . .
C41 C 1.256(2) 0.9584(12) 0.9311(17) 0.069(6) Uani 1 1 d . U . . .
C42 C 1.192(3) 0.9127(14) 0.943(2) 0.078(7) Uani 1 1 d . U . . .
H42 H 1.1180 0.9156 0.9561 0.093 Uiso 1 1 calc R U . . .
C43 C 1.240(3) 0.8645(14) 0.934(2) 0.088(7) Uani 1 1 d . U . . .
H43 H 1.1968 0.8337 0.9421 0.106 Uiso 1 1 calc R U . . .
C44 C 1.343(3) 0.8571(14) 0.915(2) 0.088(7) Uani 1 1 d . U . . .
H44 H 1.3735 0.8225 0.9099 0.105 Uiso 1 1 calc R U . . .
C45 C 1.405(3) 0.9056(14) 0.904(2) 0.087(7) Uani 1 1 d . U . . .
H45 H 1.4800 0.9035 0.8911 0.105 Uiso 1 1 calc R U . . .
C46 C 1.360(2) 0.9507(12) 0.9103(18) 0.073(6) Uani 1 1 d . U . . .
H46 H 1.4013 0.9815 0.8998 0.088 Uiso 1 1 calc R U . . .
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'
F F 0.0171 0.0103 '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'
Pb Pb -3.3944 10.1111 '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
N2 Pb N1 65.3(6) . . ?
N2 Pb N3 65.5(6) . . ?
N1 Pb N3 130.1(6) . . ?
N2 Pb Au1 104.3(5) . . ?
N1 Pb Au1 92.0(4) . . ?
N3 Pb Au1 91.9(4) . . ?
N2 Pb Au2 93.7(5) . 4_464 ?
N1 Pb Au2 103.2(4) . 4_464 ?
N3 Pb Au2 88.0(4) . 4_464 ?
Au1 Pb Au2 160.26(3) . 4_464 ?
C7 Au1 C1 177.0(10) . . ?
C7 Au1 Pb 89.5(6) . . ?
C1 Au1 Pb 88.0(6) . . ?
C7 Au1 Au2 93.2(6) . . ?
C1 Au1 Au2 89.3(6) . . ?
Pb Au1 Au2 176.93(4) . . ?
C13 Au2 C19 178.6(7) . . ?
C13 Au2 Pb 87.9(5) . 4_565 ?
C19 Au2 Pb 91.2(5) . 4_565 ?
C13 Au2 Au1 95.2(5) . . ?
C19 Au2 Au1 85.9(5) . . ?
Pb Au2 Au1 168.07(4) 4_565 . ?
C2 C1 C6 115(2) . . ?
C2 C1 Au1 120.0(17) . . ?
C6 C1 Au1 124.5(17) . . ?
F1 C2 C1 121(2) . . ?
F1 C2 C3 117(2) . . ?
C1 C2 C3 122(2) . . ?
F2 C3 C2 120(2) . . ?
F2 C3 C4 120(2) . . ?
C2 C3 C4 120(2) . . ?
F3 C4 C5 122(2) . . ?
F3 C4 C3 116(2) . . ?
C5 C4 C3 121(2) . . ?
F4 C5 C4 122(2) . . ?
F4 C5 C6 122(2) . . ?
C4 C5 C6 116(2) . . ?
F5 C6 C1 119.1(19) . . ?
F5 C6 C5 115(2) . . ?
C1 C6 C5 126(2) . . ?
C12 C7 C8 116(2) . . ?
C12 C7 Au1 123.4(17) . . ?
C8 C7 Au1 120.6(16) . . ?
F6 C8 C9 118(2) . . ?
F6 C8 C7 121(2) . . ?
C9 C8 C7 120(2) . . ?
C10 C9 F7 120(2) . . ?
C10 C9 C8 123(2) . . ?
F7 C9 C8 118(2) . . ?
F8 C10 C11 119(2) . . ?
F8 C10 C9 123(2) . . ?
C11 C10 C9 118(2) . . ?
C10 C11 F9 121(2) . . ?
C10 C11 C12 120(2) . . ?
F9 C11 C12 118(2) . . ?
F10 C12 C7 120(2) . . ?
F10 C12 C11 118(2) . . ?
C7 C12 C11 122(2) . . ?
C14 C13 C18 111.5(17) . . ?
C14 C13 Au2 124.7(15) . . ?
C18 C13 Au2 123.8(14) . . ?
C15 C14 F11 118.0(19) . . ?
C15 C14 C13 125(2) . . ?
F11 C14 C13 116.7(19) . . ?
F12 C15 C14 121(2) . . ?
F12 C15 C16 120.0(18) . . ?
C14 C15 C16 118.9(19) . . ?
F13 C16 C15 120.3(18) . . ?
F13 C16 C17 121.5(19) . . ?
C15 C16 C17 118.2(19) . . ?
C18 C17 C16 121(2) . . ?
C18 C17 F14 122.2(18) . . ?
C16 C17 F14 117.2(18) . . ?
C17 C18 F15 117.4(18) . . ?
C17 C18 C13 125.4(18) . . ?
F15 C18 C13 117.2(17) . . ?
C20 C19 C24 115.5(19) . . ?
C20 C19 Au2 125.0(15) . . ?
C24 C19 Au2 119.4(15) . . ?
F16 C20 C19 119.1(19) . . ?
F16 C20 C21 116(2) . . ?
C19 C20 C21 125(2) . . ?
F17 C21 C22 120(2) . . ?
F17 C21 C20 123(2) . . ?
C22 C21 C20 117(2) . . ?
F18 C22 C21 120(2) . . ?
F18 C22 C23 119(2) . . ?
C21 C22 C23 121(2) . . ?
F19 C23 C24 123(2) . . ?
F19 C23 C22 118(2) . . ?
C24 C23 C22 119(2) . . ?
F20 C24 C23 117.8(18) . . ?
F20 C24 C19 119.6(18) . . ?
C23 C24 C19 123(2) . . ?
C29 N1 C25 116(2) . . ?
C29 N1 Pb 122.6(15) . . ?
C25 N1 Pb 120.5(17) . . ?
N1 C25 C26 124(3) . . ?
N1 C25 H25 118.0 . . ?
C26 C25 H25 118.0 . . ?
C27 C26 C25 119(3) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 119(3) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C29 C28 C27 116(3) . . ?
C29 C28 H28 122.2 . . ?
C27 C28 H28 122.2 . . ?
N1 C29 C28 126(2) . . ?
N1 C29 C30 115.0(19) . . ?
C28 C29 C30 119(2) . . ?
C34 N2 C30 119.7(16) . . ?
C34 N2 Pb 120.0(13) . . ?
C30 N2 Pb 120.1(14) . . ?
N2 C30 C31 119(2) . . ?
N2 C30 C29 116.4(18) . . ?
C31 C30 C29 125(2) . . ?
C32 C31 C30 119(2) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C33 C32 C31 122(2) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C32 C33 C34 119(2) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
N2 C34 C33 121(2) . . ?
N2 C34 C35 116.7(18) . . ?
C33 C34 C35 123(2) . . ?
C35 N3 C39 119(2) . . ?
C35 N3 Pb 118.7(15) . . ?
C39 N3 Pb 119.9(15) . . ?
N3 C35 C36 121(2) . . ?
N3 C35 C34 117(2) . . ?
C36 C35 C34 123(2) . . ?
C35 C36 C37 120(2) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 118(2) . . ?
C38 C37 H37 121.1 . . ?
C36 C37 H37 121.1 . . ?
C37 C38 C39 120(3) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
N3 C39 C38 123(2) . . ?
N3 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 117(3) . . ?
C46 C41 C40 125(3) . . ?
C42 C41 C40 118(3) . . ?
C43 C42 C41 118(4) . . ?
C43 C42 H42 121.1 . . ?
C41 C42 H42 121.1 . . ?
C44 C43 C42 125(4) . . ?
C44 C43 H43 117.6 . . ?
C42 C43 H43 117.6 . . ?
C43 C44 C45 115(3) . . ?
C43 C44 H44 122.3 . . ?
C45 C44 H44 122.3 . . ?
C46 C45 C44 120(4) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C41 125(3) . . ?
C45 C46 H46 117.5 . . ?
C41 C46 H46 117.5 . . ?
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
Pb N2 2.457(14) . ?
Pb N1 2.475(17) . ?
Pb N3 2.488(19) . ?
Pb Au1 2.8470(14) . ?
Pb Au2 2.8856(9) 4_464 ?
Au1 C7 2.07(2) . ?
Au1 C1 2.07(2) . ?
Au1 Au2 2.9309(13) . ?
Au2 C13 2.025(18) . ?
Au2 C19 2.059(19) . ?
Au2 Pb 2.8856(9) 4_565 ?
C1 C2 1.37(3) . ?
C1 C6 1.39(3) . ?
C2 F1 1.36(3) . ?
C2 C3 1.38(3) . ?
C3 F2 1.35(3) . ?
C3 C4 1.41(3) . ?
C4 F3 1.34(3) . ?
C4 C5 1.36(4) . ?
C5 F4 1.31(3) . ?
C5 C6 1.40(3) . ?
C6 F5 1.38(3) . ?
C7 C12 1.36(3) . ?
C7 C8 1.40(3) . ?
C8 F6 1.34(2) . ?
C8 C9 1.38(3) . ?
C9 C10 1.35(3) . ?
C9 F7 1.37(3) . ?
C10 F8 1.33(3) . ?
C10 C11 1.35(3) . ?
C11 F9 1.35(3) . ?
C11 C12 1.41(3) . ?
C12 F10 1.34(3) . ?
C13 C14 1.40(3) . ?
C13 C18 1.41(3) . ?
C14 C15 1.37(3) . ?
C14 F11 1.37(2) . ?
C15 F12 1.32(2) . ?
C15 C16 1.38(3) . ?
C16 F13 1.34(2) . ?
C16 C17 1.39(3) . ?
C17 C18 1.33(3) . ?
C17 F14 1.38(2) . ?
C18 F15 1.36(2) . ?
C19 C20 1.37(3) . ?
C19 C24 1.41(3) . ?
C20 F16 1.33(2) . ?
C20 C21 1.38(3) . ?
C21 F17 1.31(3) . ?
C21 C22 1.37(3) . ?
C22 F18 1.36(2) . ?
C22 C23 1.41(3) . ?
C23 F19 1.34(2) . ?
C23 C24 1.34(3) . ?
C24 F20 1.32(2) . ?
N1 C29 1.29(3) . ?
N1 C25 1.34(3) . ?
C25 C26 1.38(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.34(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.42(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.42(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.51(3) . ?
N2 C34 1.34(3) . ?
N2 C30 1.36(3) . ?
C30 C31 1.41(3) . ?
C31 C32 1.32(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.33(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.38(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.47(3) . ?
N3 C35 1.33(3) . ?
N3 C39 1.34(3) . ?
C35 C36 1.38(3) . ?
C36 C37 1.41(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.34(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.37(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.52(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.36(4) . ?
C41 C42 1.40(4) . ?
C42 C43 1.35(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.33(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.45(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.26(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C25 H25 F19 0.95 2.65 3.24(3) 120.5 4_564
C26 H26 F20 0.95 2.36 3.23(3) 152.7 4_564
C33 H33 F2 0.95 2.46 3.19(3) 133.9 3_455
C38 H38 F11 0.95 2.46 3.33(3) 153.2 1_455
C39 H39 F5 0.95 2.59 3.41(3) 143.8 .
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
C6 C1 C2 F1 179.4(19) . . . . ?
Au1 C1 C2 F1 -4(3) . . . . ?
C6 C1 C2 C3 -1(3) . . . . ?
Au1 C1 C2 C3 175.6(17) . . . . ?
F1 C2 C3 F2 1(3) . . . . ?
C1 C2 C3 F2 -178(2) . . . . ?
F1 C2 C3 C4 180(2) . . . . ?
C1 C2 C3 C4 0(4) . . . . ?
F2 C3 C4 F3 -3(3) . . . . ?
C2 C3 C4 F3 179(2) . . . . ?
F2 C3 C4 C5 -178(2) . . . . ?
C2 C3 C4 C5 4(4) . . . . ?
F3 C4 C5 F4 4(4) . . . . ?
C3 C4 C5 F4 179(2) . . . . ?
F3 C4 C5 C6 179(2) . . . . ?
C3 C4 C5 C6 -6(4) . . . . ?
C2 C1 C6 F5 -178.6(19) . . . . ?
Au1 C1 C6 F5 5(3) . . . . ?
C2 C1 C6 C5 -2(4) . . . . ?
Au1 C1 C6 C5 -178.3(19) . . . . ?
F4 C5 C6 F5 -3(4) . . . . ?
C4 C5 C6 F5 -178(2) . . . . ?
F4 C5 C6 C1 -180(2) . . . . ?
C4 C5 C6 C1 6(4) . . . . ?
C12 C7 C8 F6 -178.5(19) . . . . ?
Au1 C7 C8 F6 3(3) . . . . ?
C12 C7 C8 C9 2(3) . . . . ?
Au1 C7 C8 C9 -177.4(16) . . . . ?
F6 C8 C9 C10 -179(2) . . . . ?
C7 C8 C9 C10 1(4) . . . . ?
F6 C8 C9 F7 2(3) . . . . ?
C7 C8 C9 F7 -178.0(19) . . . . ?
F7 C9 C10 F8 -2(4) . . . . ?
C8 C9 C10 F8 180(2) . . . . ?
F7 C9 C10 C11 176(2) . . . . ?
C8 C9 C10 C11 -2(4) . . . . ?
F8 C10 C11 F9 -3(4) . . . . ?
C9 C10 C11 F9 180(2) . . . . ?
F8 C10 C11 C12 180(2) . . . . ?
C9 C10 C11 C12 2(4) . . . . ?
C8 C7 C12 F10 178.1(19) . . . . ?
Au1 C7 C12 F10 -3(3) . . . . ?
C8 C7 C12 C11 -2(3) . . . . ?
Au1 C7 C12 C11 177.0(16) . . . . ?
C10 C11 C12 F10 -180(2) . . . . ?
F9 C11 C12 F10 3(3) . . . . ?
C10 C11 C12 C7 0(4) . . . . ?
F9 C11 C12 C7 -177(2) . . . . ?
C18 C13 C14 C15 -1(3) . . . . ?
Au2 C13 C14 C15 -178.7(16) . . . . ?
C18 C13 C14 F11 -177.6(17) . . . . ?
Au2 C13 C14 F11 4(3) . . . . ?
F11 C14 C15 F12 -1(3) . . . . ?
C13 C14 C15 F12 -178(2) . . . . ?
F11 C14 C15 C16 176.3(18) . . . . ?
C13 C14 C15 C16 -1(3) . . . . ?
F12 C15 C16 F13 -3(3) . . . . ?
C14 C15 C16 F13 179.7(18) . . . . ?
F12 C15 C16 C17 179.0(18) . . . . ?
C14 C15 C16 C17 2(3) . . . . ?
F13 C16 C17 C18 -179.9(19) . . . . ?
C15 C16 C17 C18 -2(3) . . . . ?
F13 C16 C17 F14 1(3) . . . . ?
C15 C16 C17 F14 178.3(18) . . . . ?
C16 C17 C18 F15 -178.0(17) . . . . ?
F14 C17 C18 F15 1(3) . . . . ?
C16 C17 C18 C13 1(3) . . . . ?
F14 C17 C18 C13 -179.5(18) . . . . ?
C14 C13 C18 C17 0(3) . . . . ?
Au2 C13 C18 C17 178.5(16) . . . . ?
C14 C13 C18 F15 179.4(17) . . . . ?
Au2 C13 C18 F15 -3(2) . . . . ?
C24 C19 C20 F16 178.1(17) . . . . ?
Au2 C19 C20 F16 0(3) . . . . ?
C24 C19 C20 C21 -5(3) . . . . ?
Au2 C19 C20 C21 177.3(16) . . . . ?
F16 C20 C21 F17 1(3) . . . . ?
C19 C20 C21 F17 -176(2) . . . . ?
F16 C20 C21 C22 -179(2) . . . . ?
C19 C20 C21 C22 4(3) . . . . ?
F17 C21 C22 F18 0(3) . . . . ?
C20 C21 C22 F18 -179.3(19) . . . . ?
F17 C21 C22 C23 179(2) . . . . ?
C20 C21 C22 C23 -1(3) . . . . ?
F18 C22 C23 F19 -3(3) . . . . ?
C21 C22 C23 F19 178(2) . . . . ?
F18 C22 C23 C24 177.9(19) . . . . ?
C21 C22 C23 C24 0(3) . . . . ?
F19 C23 C24 F20 0(3) . . . . ?
C22 C23 C24 F20 179.0(19) . . . . ?
F19 C23 C24 C19 -179.5(18) . . . . ?
C22 C23 C24 C19 -1(3) . . . . ?
C20 C19 C24 F20 -176.5(18) . . . . ?
Au2 C19 C24 F20 1(3) . . . . ?
C20 C19 C24 C23 3(3) . . . . ?
Au2 C19 C24 C23 -178.8(16) . . . . ?
C29 N1 C25 C26 0(4) . . . . ?
Pb N1 C25 C26 171(2) . . . . ?
N1 C25 C26 C27 -1(4) . . . . ?
C25 C26 C27 C28 3(4) . . . . ?
C26 C27 C28 C29 -4(4) . . . . ?
C25 N1 C29 C28 -1(4) . . . . ?
Pb N1 C29 C28 -171.5(17) . . . . ?
C25 N1 C29 C30 179.7(19) . . . . ?
Pb N1 C29 C30 9(3) . . . . ?
C27 C28 C29 N1 3(4) . . . . ?
C27 C28 C29 C30 -178(2) . . . . ?
C34 N2 C30 C31 2(4) . . . . ?
Pb N2 C30 C31 177.6(16) . . . . ?
C34 N2 C30 C29 -178.0(18) . . . . ?
Pb N2 C30 C29 -2(3) . . . . ?
N1 C29 C30 N2 -4(3) . . . . ?
C28 C29 C30 N2 176(2) . . . . ?
N1 C29 C30 C31 176(2) . . . . ?
C28 C29 C30 C31 -3(3) . . . . ?
N2 C30 C31 C32 0(4) . . . . ?
C29 C30 C31 C32 179(2) . . . . ?
C30 C31 C32 C33 1(4) . . . . ?
C31 C32 C33 C34 -3(4) . . . . ?
C30 N2 C34 C33 -4(4) . . . . ?
Pb N2 C34 C33 -179.8(17) . . . . ?
C30 N2 C34 C35 179.7(19) . . . . ?
Pb N2 C34 C35 4(3) . . . . ?
C32 C33 C34 N2 5(4) . . . . ?
C32 C33 C34 C35 -179(2) . . . . ?
C39 N3 C35 C36 0(3) . . . . ?
Pb N3 C35 C36 163.5(17) . . . . ?
C39 N3 C35 C34 -180(2) . . . . ?
Pb N3 C35 C34 -17(3) . . . . ?
N2 C34 C35 N3 9(3) . . . . ?
C33 C34 C35 N3 -168(2) . . . . ?
N2 C34 C35 C36 -172(2) . . . . ?
C33 C34 C35 C36 12(4) . . . . ?
N3 C35 C36 C37 -2(4) . . . . ?
C34 C35 C36 C37 178(2) . . . . ?
C35 C36 C37 C38 5(4) . . . . ?
C36 C37 C38 C39 -6(4) . . . . ?
C35 N3 C39 C38 -2(4) . . . . ?
Pb N3 C39 C38 -164.4(19) . . . . ?
C37 C38 C39 N3 5(4) . . . . ?
C46 C41 C42 C43 1(5) . . . . ?
C40 C41 C42 C43 -178(3) . . . . ?
C41 C42 C43 C44 0(6) . . . . ?
C42 C43 C44 C45 0(5) . . . . ?
C43 C44 C45 C46 -1(5) . . . . ?
C44 C45 C46 C41 3(5) . . . . ?
C42 C41 C46 C45 -3(5) . . . . ?
C40 C41 C46 C45 177(3) . . . . ?
