#------------------------------------------------------------------------------
#$Date: 2023-09-22 01:53:42 +0300 (Fri, 22 Sep 2023) $
#$Revision: 286453 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/39/7713996.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_7713996
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         'C43 H19 Au2 F20 N3 O Pb, C4 H8 O'
_chemical_formula_sum            'C47 H27 Au2 F20 N3 O2 Pb'
_chemical_formula_weight         1646.84
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-09-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-09-05 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                107.528(3)
_cell_angle_beta                 94.633(3)
_cell_angle_gamma                93.988(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4745(10)
_cell_length_b                   14.2971(15)
_cell_length_c                   17.8209(17)
_cell_measurement_reflns_used    9513
_cell_measurement_temperature    138.40
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.87
_cell_volume                     2283.2(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      138.40
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0405
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48066
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.925
_diffrn_reflns_theta_min         2.870
_exptl_absorpt_coefficient_mu    10.215
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1142 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.7133.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.395
_exptl_crystal_description       prism
_exptl_crystal_F_000             1532
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.247
_refine_diff_density_max         0.811
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.150
_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     670
_refine_ls_number_reflns         10904
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0159P)²+1.5413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0462
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9268
_reflns_number_total             10904
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02000b2.cif
_cod_data_source_block           bmrc17sm70thf
_cod_database_code               7713996
_shelx_shelxl_version_number     2019/1
_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_max   0.187
_shelx_estimated_absorpt_t_min   0.184
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O2A-C44A = O2A-C47A
 1.47 with sigma of 0.05
 C44A-C45A = C45A-C46A = C46A-C47A
 1.5 with sigma of 0.05
 O2A-C45A = C44A-C46A = C45A-C47A = C46A-O2A = C47A-C44A
 2.34 with sigma of 0.05
 O2B-C44B = O2B-C47B
 1.44 with sigma of 0.05
 C44B-C45B = C45B-C46B = C46B-C47B
 1.5 with sigma of 0.05
 O2B-C45B = C44B-C46B = C45B-C47B = C46B-O2B = C47B-C44B
 2.34 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
Uiso(C46A) = Uiso(C46B)
4. Others
 Fixed Sof: O2A(0.5) C44A(0.5) H44a(0.5) H44b(0.5) C45A(0.5) H45a(0.5)
 H45b(0.5) C46A(0.5) H46a(0.5) H46b(0.5) C47A(0.5) H47a(0.5) H47b(0.5) O2B(0.5)
 C44B(0.5) H44c(0.5) H44d(0.5) C45B(0.5) H45c(0.5) H45d(0.5) C46B(0.5)
 H46c(0.5) H46d(0.5) C47B(0.5) H47c(0.5) H47d(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C40(H40a,H40b), C41(H41a,H41b), C42(H42a,H42b), C43(H43a,H43b), C44A(H44a,
 H44b), C45A(H45a,H45b), C46A(H46a,H46b), C47A(H47a,H47b), C44B(H44c,H44d),
 C45B(H45c,H45d), C46B(H46c,H46d), C47B(H47c,H47d)
5.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33),
 C36(H36), C37(H37), C38(H38), C39(H39)
;
_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 0.46312(2) 0.20023(2) 0.09384(2) 0.01990(4) Uani 1 1 d . . . . .
Au2 Au 0.22300(2) 0.40108(2) 0.38400(2) 0.01666(4) Uani 1 1 d . . . . .
Pb Pb 0.35805(2) 0.28177(2) 0.25043(2) 0.01452(3) Uani 1 1 d . . . . .
C1 C 0.4141(4) 0.3276(3) 0.0721(2) 0.0222(8) Uani 1 1 d . . . . .
C2 C 0.2945(4) 0.3313(3) 0.0239(2) 0.0267(8) Uani 1 1 d . . . . .
C3 C 0.2530(5) 0.4173(3) 0.0122(2) 0.0347(10) Uani 1 1 d . . . . .
C4 C 0.3335(5) 0.5046(3) 0.0500(2) 0.0338(10) Uani 1 1 d . . . . .
C5 C 0.4549(4) 0.5057(3) 0.0974(2) 0.0299(9) Uani 1 1 d . . . . .
C6 C 0.4915(4) 0.4189(3) 0.1074(2) 0.0262(8) Uani 1 1 d . . . . .
F1 F 0.2086(3) 0.24738(19) -0.01364(14) 0.0447(6) Uani 1 1 d . . . . .
F2 F 0.1323(3) 0.4164(2) -0.03428(16) 0.0567(8) Uani 1 1 d . . . . .
F3 F 0.2951(3) 0.5891(2) 0.03933(16) 0.0557(8) Uani 1 1 d . . . . .
F4 F 0.5357(3) 0.59121(18) 0.13330(16) 0.0495(7) Uani 1 1 d . . . . .
F5 F 0.6128(2) 0.42508(18) 0.15640(14) 0.0401(6) Uani 1 1 d . . . . .
C7 C 0.5040(4) 0.0693(3) 0.11126(19) 0.0198(7) Uani 1 1 d . . . . .
C8 C 0.6213(4) 0.0561(3) 0.1578(2) 0.0194(7) Uani 1 1 d . . . . .
C9 C 0.6457(4) -0.0324(3) 0.1703(2) 0.0221(8) Uani 1 1 d . . . . .
C10 C 0.5491(4) -0.1143(3) 0.1350(2) 0.0231(8) Uani 1 1 d . . . . .
C11 C 0.4306(4) -0.1046(3) 0.0894(2) 0.0224(8) Uani 1 1 d . . . . .
C12 C 0.4125(4) -0.0148(3) 0.07798(19) 0.0182(7) Uani 1 1 d . . . . .
F6 F 0.7182(2) 0.13416(16) 0.19591(13) 0.0298(5) Uani 1 1 d . . . . .
F7 F 0.7591(2) -0.03995(18) 0.21807(14) 0.0354(6) Uani 1 1 d . . . . .
F8 F 0.5689(3) -0.19970(17) 0.14813(15) 0.0383(6) Uani 1 1 d . . . . .
F9 F 0.3336(2) -0.18344(16) 0.05667(13) 0.0335(5) Uani 1 1 d . . . . .
F10 F 0.2920(2) -0.01121(16) 0.03171(12) 0.0276(5) Uani 1 1 d . . . . .
C13 C 0.2434(4) 0.5429(2) 0.37840(18) 0.0162(7) Uani 1 1 d . . . . .
C14 C 0.3309(4) 0.5797(3) 0.33386(19) 0.0187(7) Uani 1 1 d . . . . .
C15 C 0.3567(4) 0.6783(3) 0.3407(2) 0.0219(8) Uani 1 1 d . . . . .
C16 C 0.2910(4) 0.7458(3) 0.3961(2) 0.0213(8) Uani 1 1 d . . . . .
C17 C 0.2009(4) 0.7135(3) 0.4411(2) 0.0218(8) Uani 1 1 d . . . . .
C18 C 0.1781(4) 0.6147(3) 0.4321(2) 0.0197(7) Uani 1 1 d . . . . .
F11 F 0.3996(2) 0.51640(16) 0.27797(12) 0.0278(5) Uani 1 1 d . . . . .
F12 F 0.4443(3) 0.70982(17) 0.29566(13) 0.0355(6) Uani 1 1 d . . . . .
F13 F 0.3146(2) 0.84263(15) 0.40585(13) 0.0309(5) Uani 1 1 d . . . . .
F14 F 0.1361(2) 0.77989(16) 0.49520(13) 0.0340(5) Uani 1 1 d . . . . .
F15 F 0.0890(2) 0.58792(16) 0.47964(12) 0.0272(5) Uani 1 1 d . . . . .
C19 C 0.2046(4) 0.2696(3) 0.40799(19) 0.0173(7) Uani 1 1 d . . . . .
C20 C 0.3045(4) 0.2500(3) 0.4610(2) 0.0196(7) Uani 1 1 d . . . . .
C21 C 0.2906(4) 0.1697(3) 0.4875(2) 0.0236(8) Uani 1 1 d . . . . .
C22 C 0.1707(4) 0.1028(3) 0.4604(2) 0.0234(8) Uani 1 1 d . . . . .
C23 C 0.0687(4) 0.1188(3) 0.4077(2) 0.0222(8) Uani 1 1 d . . . . .
C24 C 0.0875(4) 0.2003(3) 0.38275(19) 0.0193(7) Uani 1 1 d . . . . .
F16 F 0.4258(2) 0.31199(16) 0.48869(12) 0.0281(5) Uani 1 1 d . . . . .
F17 F 0.3905(2) 0.15432(18) 0.53921(13) 0.0361(6) Uani 1 1 d . . . . .
F18 F 0.1555(3) 0.02407(17) 0.48619(15) 0.0386(6) Uani 1 1 d . . . . .
F19 F -0.0498(2) 0.05498(16) 0.38193(14) 0.0335(5) Uani 1 1 d . . . . .
F20 F -0.0179(2) 0.21191(16) 0.33067(12) 0.0272(5) Uani 1 1 d . . . . .
N1 N 0.4280(3) 0.1422(2) 0.29934(15) 0.0165(6) Uani 1 1 d . . . . .
C25 C 0.5477(4) 0.1518(3) 0.3480(2) 0.0213(8) Uani 1 1 d . . . . .
H25 H 0.605699 0.212840 0.363842 0.026 Uiso 1 1 calc R U . . .
C26 C 0.5898(4) 0.0774(3) 0.3758(2) 0.0236(8) Uani 1 1 d . . . . .
H26 H 0.675248 0.086613 0.410073 0.028 Uiso 1 1 calc R U . . .
C27 C 0.5053(4) -0.0114(3) 0.3528(2) 0.0263(8) Uani 1 1 d . . . . .
H27 H 0.531970 -0.064180 0.371092 0.032 Uiso 1 1 calc R U . . .
C28 C 0.3812(4) -0.0225(3) 0.3028(2) 0.0227(8) Uani 1 1 d . . . . .
H28 H 0.321214 -0.082666 0.287097 0.027 Uiso 1 1 calc R U . . .
C29 C 0.3454(3) 0.0553(2) 0.27584(18) 0.0153(7) Uani 1 1 d . . . . .
N2 N 0.1840(3) 0.1298(2) 0.20324(15) 0.0145(6) Uani 1 1 d . . . . .
C30 C 0.2167(3) 0.0473(2) 0.21936(19) 0.0148(7) Uani 1 1 d . . . . .
C31 C 0.1355(4) -0.0432(3) 0.1837(2) 0.0208(7) Uani 1 1 d . . . . .
H31 H 0.158728 -0.100410 0.196693 0.025 Uiso 1 1 calc R U . . .
C32 C 0.0206(4) -0.0476(3) 0.1292(2) 0.0234(8) Uani 1 1 d . . . . .
H32 H -0.034708 -0.108604 0.103306 0.028 Uiso 1 1 calc R U . . .
C33 C -0.0132(4) 0.0363(3) 0.1127(2) 0.0228(8) Uani 1 1 d . . . . .
H33 H -0.091850 0.033839 0.075309 0.027 Uiso 1 1 calc R U . . .
C34 C 0.0690(3) 0.1254(3) 0.15136(18) 0.0158(7) Uani 1 1 d . . . . .
N3 N 0.1219(3) 0.3007(2) 0.17767(16) 0.0186(6) Uani 1 1 d . . . . .
C35 C 0.0322(4) 0.2195(3) 0.13943(19) 0.0168(7) Uani 1 1 d . . . . .
C36 C -0.0881(4) 0.2257(3) 0.0919(2) 0.0243(8) Uani 1 1 d . . . . .
H36 H -0.150253 0.168268 0.064800 0.029 Uiso 1 1 calc R U . . .
C37 C -0.1167(4) 0.3155(3) 0.0842(2) 0.0282(9) Uani 1 1 d . . . . .
H37 H -0.199127 0.320485 0.052124 0.034 Uiso 1 1 calc R U . . .
C38 C -0.0250(4) 0.3985(3) 0.1235(2) 0.0255(8) Uani 1 1 d . . . . .
H38 H -0.042457 0.461256 0.118723 0.031 Uiso 1 1 calc R U . . .
C39 C 0.0927(4) 0.3874(3) 0.1698(2) 0.0233(8) Uani 1 1 d . . . . .
H39 H 0.155935 0.444147 0.197304 0.028 Uiso 1 1 calc R U . . .
O1 O 0.6165(3) 0.3719(2) 0.33616(16) 0.0310(6) Uani 1 1 d . . . . .
C40 C 0.7513(4) 0.3631(3) 0.3047(3) 0.0395(11) Uani 1 1 d . . . . .
H40A H 0.736887 0.334534 0.246355 0.047 Uiso 1 1 calc R U . . .
H40B H 0.806973 0.319318 0.326454 0.047 Uiso 1 1 calc R U . . .
C41 C 0.8283(5) 0.4628(4) 0.3272(3) 0.0554(15) Uani 1 1 d . . . . .
H41A H 0.842226 0.482966 0.279596 0.066 Uiso 1 1 calc R U . . .
H41B H 0.922607 0.464175 0.356049 0.066 Uiso 1 1 calc R U . . .
C42 C 0.7359(4) 0.5304(3) 0.3798(3) 0.0383(10) Uani 1 1 d . . . . .
H42A H 0.793226 0.575373 0.427511 0.046 Uiso 1 1 calc R U . . .
H42B H 0.686184 0.570101 0.350993 0.046 Uiso 1 1 calc R U . . .
C43 C 0.6312(4) 0.4610(3) 0.4015(2) 0.0278(9) Uani 1 1 d . . . . .
H43A H 0.667774 0.448594 0.450958 0.033 Uiso 1 1 calc R U . . .
H43B H 0.538516 0.488597 0.409019 0.033 Uiso 1 1 calc R U . . .
O2A O 1.0842(10) 0.7818(8) 0.2706(6) 0.034(3) Uiso 0.5 1 d D . P A 1
C44A C 0.9749(13) 0.8247(9) 0.3164(8) 0.035(4) Uiso 0.5 1 d D . P A 1
H44A H 0.930301 0.873085 0.294784 0.042 Uiso 0.5 1 calc R U P A 1
H44B H 1.012497 0.857589 0.372396 0.042 Uiso 0.5 1 calc R U P A 1
C45A C 0.8750(14) 0.7401(10) 0.3087(8) 0.047(4) Uiso 0.5 1 d D . P A 1
H45A H 0.903808 0.706806 0.347963 0.057 Uiso 0.5 1 calc R U P A 1
H45B H 0.778169 0.760475 0.316833 0.057 Uiso 0.5 1 calc R U P A 1
C46A C 0.8783(15) 0.6750(11) 0.2285(8) 0.055(2) Uiso 0.5 1 d D . P A 1
H46A H 0.808762 0.691656 0.191174 0.066 Uiso 0.5 1 calc R U P A 1
H46B H 0.855062 0.605428 0.225981 0.066 Uiso 0.5 1 calc R U P A 1
C47A C 1.0359(12) 0.6915(8) 0.2071(7) 0.039(3) Uiso 0.5 1 d D . P A 1
H47A H 1.092587 0.636755 0.209663 0.047 Uiso 0.5 1 calc R U P A 1
H47B H 1.037067 0.700924 0.154320 0.047 Uiso 0.5 1 calc R U P A 1
O2B O 1.0995(10) 0.7783(7) 0.2585(6) 0.030(3) Uiso 0.5 1 d D . P B 2
C44B C 1.0012(13) 0.8296(10) 0.3081(8) 0.037(4) Uiso 0.5 1 d D . P B 2
H44C H 0.978661 0.888583 0.293050 0.044 Uiso 0.5 1 calc R U P B 2
H44D H 1.044015 0.851862 0.363911 0.044 Uiso 0.5 1 calc R U P B 2
C45B C 0.8598(15) 0.7596(11) 0.2996(9) 0.058(5) Uiso 0.5 1 d D . P B 2
H45C H 0.862510 0.724371 0.339702 0.070 Uiso 0.5 1 calc R U P B 2
H45D H 0.774149 0.795897 0.302641 0.070 Uiso 0.5 1 calc R U P B 2
C46B C 0.8679(15) 0.6901(11) 0.2164(8) 0.055(2) Uiso 0.5 1 d D . P B 2
H46C H 0.840778 0.720653 0.174969 0.066 Uiso 0.5 1 calc R U P B 2
H46D H 0.809021 0.626711 0.206137 0.066 Uiso 0.5 1 calc R U P B 2
C47B C 1.0217(12) 0.6789(8) 0.2237(7) 0.040(3) Uiso 0.5 1 d D . P B 2
H47C H 1.042416 0.637481 0.258102 0.048 Uiso 0.5 1 calc R U P B 2
H47D H 1.052091 0.646540 0.170964 0.048 Uiso 0.5 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'
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'
O O 0.0106 0.0060 '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
C1 Au1 Pb 86.74(9) . . ?
C7 Au1 Pb 94.36(9) . . ?
C7 Au1 C1 177.10(14) . . ?
C13 Au2 Pb 106.22(9) . . ?
C19 Au2 Pb 81.31(9) . . ?
C19 Au2 C13 171.21(13) . . ?
Au2 Pb Au1 163.966(6) . . ?
N1 Pb Au1 94.20(6) . . ?
N1 Pb Au2 101.67(6) . . ?
N1 Pb N2 65.64(9) . . ?
N1 Pb N3 129.46(9) . . ?
N1 Pb O1 81.88(8) . . ?
N2 Pb Au1 83.61(6) . . ?
N2 Pb Au2 100.77(6) . . ?
N2 Pb N3 64.49(9) . . ?
N2 Pb O1 147.49(8) . . ?
N3 Pb Au1 88.13(6) . . ?
N3 Pb Au2 80.07(6) . . ?
N3 Pb O1 147.72(9) . . ?
O1 Pb Au1 98.14(6) . . ?
O1 Pb Au2 86.46(6) . . ?
C2 C1 Au1 122.3(3) . . ?
C2 C1 C6 113.5(3) . . ?
C6 C1 Au1 124.0(3) . . ?
C1 C2 C3 123.8(4) . . ?
F1 C2 C1 119.5(3) . . ?
F1 C2 C3 116.6(3) . . ?
C4 C3 C2 119.3(4) . . ?
F2 C3 C2 120.9(4) . . ?
F2 C3 C4 119.8(4) . . ?
C3 C4 C5 119.8(4) . . ?
F3 C4 C3 120.2(4) . . ?
F3 C4 C5 119.9(4) . . ?
C4 C5 C6 118.8(4) . . ?
F4 C5 C4 119.9(4) . . ?
F4 C5 C6 121.3(4) . . ?
C5 C6 C1 124.7(4) . . ?
F5 C6 C1 119.3(3) . . ?
F5 C6 C5 116.0(4) . . ?
C8 C7 Au1 124.8(3) . . ?
C12 C7 Au1 121.5(3) . . ?
C12 C7 C8 113.7(3) . . ?
C9 C8 C7 124.1(3) . . ?
F6 C8 C7 119.7(3) . . ?
F6 C8 C9 116.3(3) . . ?
C8 C9 C10 119.3(3) . . ?
F7 C9 C8 121.4(3) . . ?
F7 C9 C10 119.3(3) . . ?
C11 C10 C9 118.9(3) . . ?
F8 C10 C9 120.1(3) . . ?
F8 C10 C11 121.0(3) . . ?
C10 C11 C12 119.5(3) . . ?
F9 C11 C10 119.3(3) . . ?
F9 C11 C12 121.3(3) . . ?
C7 C12 C11 124.6(3) . . ?
F10 C12 C7 119.4(3) . . ?
F10 C12 C11 116.0(3) . . ?
C14 C13 Au2 127.0(3) . . ?
C14 C13 C18 114.0(3) . . ?
C18 C13 Au2 118.4(2) . . ?
C13 C14 C15 124.8(3) . . ?
F11 C14 C13 119.7(3) . . ?
F11 C14 C15 115.6(3) . . ?
C16 C15 C14 118.4(3) . . ?
F12 C15 C14 122.0(3) . . ?
F12 C15 C16 119.6(3) . . ?
C17 C16 C15 119.4(3) . . ?
F13 C16 C15 120.6(3) . . ?
F13 C16 C17 119.9(3) . . ?
C16 C17 C18 120.1(3) . . ?
F14 C17 C16 119.3(3) . . ?
F14 C17 C18 120.5(3) . . ?
C17 C18 C13 123.2(3) . . ?
F15 C18 C13 119.8(3) . . ?
F15 C18 C17 116.9(3) . . ?
C20 C19 Au2 120.5(3) . . ?
C24 C19 Au2 124.7(2) . . ?
C24 C19 C20 114.3(3) . . ?
C21 C20 C19 123.9(3) . . ?
F16 C20 C19 119.7(3) . . ?
F16 C20 C21 116.4(3) . . ?
C20 C21 C22 119.3(3) . . ?
F17 C21 C20 121.5(3) . . ?
F17 C21 C22 119.2(3) . . ?
C23 C22 C21 119.1(3) . . ?
F18 C22 C21 119.9(3) . . ?
F18 C22 C23 121.0(3) . . ?
C24 C23 C22 119.5(3) . . ?
F19 C23 C22 119.6(3) . . ?
F19 C23 C24 120.9(3) . . ?
C23 C24 C19 123.9(3) . . ?
F20 C24 C19 119.6(3) . . ?
F20 C24 C23 116.5(3) . . ?
C25 N1 Pb 121.1(2) . . ?
C25 N1 C29 119.0(3) . . ?
C29 N1 Pb 119.9(2) . . ?
N1 C25 H25 118.6 . . ?
N1 C25 C26 122.8(3) . . ?
C26 C25 H25 118.6 . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.6(3) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.4(3) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.3(3) . . ?
C29 C28 H28 120.4 . . ?
N1 C29 C28 120.9(3) . . ?
N1 C29 C30 116.8(3) . . ?
C28 C29 C30 122.3(3) . . ?
C30 N2 Pb 119.6(2) . . ?
C30 N2 C34 119.3(3) . . ?
C34 N2 Pb 120.3(2) . . ?
N2 C30 C29 117.5(3) . . ?
N2 C30 C31 121.7(3) . . ?
C31 C30 C29 120.8(3) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.7(3) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.4(3) . . ?
C34 C33 H33 120.3 . . ?
N2 C34 C33 121.1(3) . . ?
N2 C34 C35 117.2(3) . . ?
C33 C34 C35 121.7(3) . . ?
C35 N3 Pb 119.3(2) . . ?
C39 N3 Pb 121.3(2) . . ?
C39 N3 C35 119.1(3) . . ?
N3 C35 C34 116.7(3) . . ?
N3 C35 C36 120.7(3) . . ?
C36 C35 C34 122.7(3) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(4) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.7(3) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 121.1 . . ?
C39 C38 C37 117.9(3) . . ?
C39 C38 H38 121.1 . . ?
N3 C39 C38 123.1(3) . . ?
N3 C39 H39 118.5 . . ?
C38 C39 H39 118.5 . . ?
C40 O1 Pb 124.2(2) . . ?
C43 O1 Pb 124.2(2) . . ?
C43 O1 C40 107.1(3) . . ?
O1 C40 H40A 110.1 . . ?
O1 C40 H40B 110.1 . . ?
O1 C40 C41 108.0(3) . . ?
H40A C40 H40B 108.4 . . ?
C41 C40 H40A 110.1 . . ?
C41 C40 H40B 110.1 . . ?
C40 C41 H41A 110.6 . . ?
C40 C41 H41B 110.6 . . ?
C40 C41 C42 105.7(4) . . ?
H41A C41 H41B 108.7 . . ?
C42 C41 H41A 110.6 . . ?
C42 C41 H41B 110.6 . . ?
C41 C42 H42A 111.0 . . ?
C41 C42 H42B 111.0 . . ?
H42A C42 H42B 109.0 . . ?
C43 C42 C41 103.9(4) . . ?
C43 C42 H42A 111.0 . . ?
C43 C42 H42B 111.0 . . ?
O1 C43 C42 105.1(3) . . ?
O1 C43 H43A 110.7 . . ?
O1 C43 H43B 110.7 . . ?
C42 C43 H43A 110.7 . . ?
C42 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?
C47A O2A C44A 114.3(9) . . ?
O2A C44A H44A 111.2 . . ?
O2A C44A H44B 111.2 . . ?
O2A C44A C45A 102.7(10) . . ?
H44A C44A H44B 109.1 . . ?
C45A C44A H44A 111.2 . . ?
C45A C44A H44B 111.2 . . ?
C44A C45A H45A 110.6 . . ?
C44A C45A H45B 110.6 . . ?
H45A C45A H45B 108.7 . . ?
C46A C45A C44A 105.6(11) . . ?
C46A C45A H45A 110.6 . . ?
C46A C45A H45B 110.6 . . ?
C45A C46A H46A 110.5 . . ?
C45A C46A H46B 110.5 . . ?
C45A C46A C47A 105.9(10) . . ?
H46A C46A H46B 108.7 . . ?
C47A C46A H46A 110.5 . . ?
C47A C46A H46B 110.5 . . ?
O2A C47A C46A 99.0(9) . . ?
O2A C47A H47A 112.0 . . ?
O2A C47A H47B 112.0 . . ?
C46A C47A H47A 112.0 . . ?
C46A C47A H47B 112.0 . . ?
H47A C47A H47B 109.7 . . ?
C44B O2B C47B 102.0(9) . . ?
O2B C44B H44C 109.7 . . ?
O2B C44B H44D 109.7 . . ?
O2B C44B C45B 109.9(10) . . ?
H44C C44B H44D 108.2 . . ?
C45B C44B H44C 109.7 . . ?
C45B C44B H44D 109.7 . . ?
C44B C45B H45C 112.0 . . ?
C44B C45B H45D 112.0 . . ?
H45C C45B H45D 109.7 . . ?
C46B C45B C44B 99.0(10) . . ?
C46B C45B H45C 112.0 . . ?
C46B C45B H45D 112.0 . . ?
C45B C46B H46C 112.1 . . ?
C45B C46B H46D 112.1 . . ?
C45B C46B C47B 98.2(10) . . ?
H46C C46B H46D 109.8 . . ?
C47B C46B H46C 112.1 . . ?
C47B C46B H46D 112.1 . . ?
O2B C47B C46B 108.2(10) . . ?
O2B C47B H47C 110.1 . . ?
O2B C47B H47D 110.1 . . ?
C46B C47B H47C 110.1 . . ?
C46B C47B H47D 110.1 . . ?
H47C C47B H47D 108.4 . . ?
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 Pb 2.9645(3) . ?
Au1 C1 2.048(4) . ?
Au1 C7 2.045(4) . ?
Au2 Pb 2.9262(3) . ?
Au2 C13 2.057(3) . ?
Au2 C19 2.048(3) . ?
Pb N1 2.514(3) . ?
Pb N2 2.515(3) . ?
Pb N3 2.566(3) . ?
Pb O1 2.786(3) . ?
C1 C2 1.380(5) . ?
C1 C6 1.391(5) . ?
C2 C3 1.385(6) . ?
C2 F1 1.357(4) . ?
C3 C4 1.367(6) . ?
C3 F2 1.354(5) . ?
C4 C5 1.368(6) . ?
C4 F3 1.348(4) . ?
C5 C6 1.370(5) . ?
C5 F4 1.345(5) . ?
C6 F5 1.366(4) . ?
C7 C8 1.390(5) . ?
C7 C12 1.376(5) . ?
C8 C9 1.380(5) . ?
C8 F6 1.360(4) . ?
C9 C10 1.385(5) . ?
C9 F7 1.348(4) . ?
C10 C11 1.371(5) . ?
C10 F8 1.334(4) . ?
C11 C12 1.379(5) . ?
C11 F9 1.352(4) . ?
C12 F10 1.367(4) . ?
C13 C14 1.375(5) . ?
C13 C18 1.394(5) . ?
C14 C15 1.380(5) . ?
C14 F11 1.371(4) . ?
C15 C16 1.379(5) . ?
C15 F12 1.345(4) . ?
C16 C17 1.366(5) . ?
C16 F13 1.342(4) . ?
C17 C18 1.372(5) . ?
C17 F14 1.354(4) . ?
C18 F15 1.357(4) . ?
C19 C20 1.385(5) . ?
C19 C24 1.384(5) . ?
C20 C21 1.370(5) . ?
C20 F16 1.361(4) . ?
C21 C22 1.386(5) . ?
C21 F17 1.343(4) . ?
C22 C23 1.373(5) . ?
C22 F18 1.341(4) . ?
C23 C24 1.371(5) . ?
C23 F19 1.351(4) . ?
C24 F20 1.362(4) . ?
N1 C25 1.343(4) . ?
N1 C29 1.353(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.372(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(5) . ?
C29 C30 1.492(4) . ?
N2 C30 1.345(4) . ?
N2 C34 1.356(4) . ?
C30 C31 1.399(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.370(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.397(5) . ?
C34 C35 1.484(5) . ?
N3 C35 1.352(4) . ?
N3 C39 1.334(4) . ?
C35 C36 1.389(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.373(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(5) . ?
C39 H39 0.9500 . ?
O1 C40 1.434(5) . ?
O1 C43 1.433(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.479(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.512(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.509(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
O2A C44A 1.428(16) . ?
O2A C47A 1.453(14) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C44A C45A 1.448(17) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C45A C46A 1.456(18) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C46A C47A 1.590(17) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
O2B C44B 1.423(16) . ?
O2B C47B 1.482(14) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C44B C45B 1.584(18) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C45B C46B 1.528(19) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C46B C47B 1.477(17) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
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
_geom_hbond_publ_flag
C25 H25 O1 0.95 2.47 3.241(5) 138.9 . yes
C26 H26 F14 0.95 2.60 3.415(4) 143.5 2_666 yes
C33 H33 F10 0.95 2.51 3.456(4) 174.2 2 yes
C36 H36 F10 0.95 2.59 3.523(4) 169.0 2 yes
C39 H39 F11 0.95 2.59 3.432(4) 148.1 . yes
C40 H40A F5 0.99 2.61 3.241(5) 122.0 . yes
C40 H40B F20 0.99 2.35 3.281(5) 156.5 1_655 yes
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 C1 C2 C3 175.4(3) . . . . ?
Au1 C1 C2 F1 -3.0(5) . . . . ?
Au1 C1 C6 C5 -175.5(3) . . . . ?
Au1 C1 C6 F5 3.9(5) . . . . ?
Au1 C7 C8 C9 178.6(3) . . . . ?
Au1 C7 C8 F6 0.4(5) . . . . ?
Au1 C7 C12 C11 -177.6(3) . . . . ?
Au1 C7 C12 F10 0.5(4) . . . . ?
Au2 C13 C14 C15 -170.0(3) . . . . ?
Au2 C13 C14 F11 10.0(5) . . . . ?
Au2 C13 C18 C17 170.6(3) . . . . ?
Au2 C13 C18 F15 -8.2(4) . . . . ?
Au2 C19 C20 C21 171.6(3) . . . . ?
Au2 C19 C20 F16 -9.3(4) . . . . ?
Au2 C19 C24 C23 -171.1(3) . . . . ?
Au2 C19 C24 F20 8.1(4) . . . . ?
Pb N1 C25 C26 -179.8(3) . . . . ?
Pb N1 C29 C28 -179.3(2) . . . . ?
Pb N1 C29 C30 1.5(4) . . . . ?
Pb N2 C30 C29 9.6(4) . . . . ?
Pb N2 C30 C31 -169.2(2) . . . . ?
Pb N2 C34 C33 167.4(2) . . . . ?
Pb N2 C34 C35 -14.3(4) . . . . ?
Pb N3 C35 C34 7.8(4) . . . . ?
Pb N3 C35 C36 -172.4(3) . . . . ?
Pb N3 C39 C38 172.2(3) . . . . ?
Pb O1 C40 C41 133.5(3) . . . . ?
Pb O1 C43 C42 -124.3(3) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C1 C2 C3 F2 -178.3(4) . . . . ?
C2 C1 C6 C5 0.8(5) . . . . ?
C2 C1 C6 F5 -179.8(3) . . . . ?
C2 C3 C4 C5 1.2(6) . . . . ?
C2 C3 C4 F3 179.8(4) . . . . ?
C3 C4 C5 C6 -1.4(6) . . . . ?
C3 C4 C5 F4 178.6(4) . . . . ?
C4 C5 C6 C1 0.4(6) . . . . ?
C4 C5 C6 F5 -179.0(3) . . . . ?
C6 C1 C2 C3 -1.0(6) . . . . ?
C6 C1 C2 F1 -179.3(3) . . . . ?
F1 C2 C3 C4 178.4(3) . . . . ?
F1 C2 C3 F2 0.1(6) . . . . ?
F2 C3 C4 C5 179.6(4) . . . . ?
F2 C3 C4 F3 -1.8(6) . . . . ?
F3 C4 C5 C6 179.9(3) . . . . ?
F3 C4 C5 F4 0.0(6) . . . . ?
F4 C5 C6 C1 -179.7(3) . . . . ?
F4 C5 C6 F5 0.9(5) . . . . ?
C7 C8 C9 C10 0.0(5) . . . . ?
C7 C8 C9 F7 -177.8(3) . . . . ?
C8 C7 C12 C11 1.0(5) . . . . ?
C8 C7 C12 F10 179.2(3) . . . . ?
C8 C9 C10 C11 -0.9(5) . . . . ?
C8 C9 C10 F8 -178.1(3) . . . . ?
C9 C10 C11 C12 1.8(5) . . . . ?
C9 C10 C11 F9 -178.0(3) . . . . ?
C10 C11 C12 C7 -2.0(5) . . . . ?
C10 C11 C12 F10 179.8(3) . . . . ?
C12 C7 C8 C9 0.0(5) . . . . ?
C12 C7 C8 F6 -178.2(3) . . . . ?
F6 C8 C9 C10 178.3(3) . . . . ?
F6 C8 C9 F7 0.4(5) . . . . ?
F7 C9 C10 C11 177.0(3) . . . . ?
F7 C9 C10 F8 -0.2(5) . . . . ?
F8 C10 C11 C12 179.0(3) . . . . ?
F8 C10 C11 F9 -0.8(5) . . . . ?
F9 C11 C12 C7 177.8(3) . . . . ?
F9 C11 C12 F10 -0.4(5) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C13 C14 C15 F12 179.6(3) . . . . ?
C14 C13 C18 C17 -1.2(5) . . . . ?
C14 C13 C18 F15 179.9(3) . . . . ?
C14 C15 C16 C17 -1.3(5) . . . . ?
C14 C15 C16 F13 178.9(3) . . . . ?
C15 C16 C17 C18 1.2(5) . . . . ?
C15 C16 C17 F14 -179.7(3) . . . . ?
C16 C17 C18 C13 0.2(5) . . . . ?
C16 C17 C18 F15 179.1(3) . . . . ?
C18 C13 C14 C15 1.0(5) . . . . ?
C18 C13 C14 F11 -179.0(3) . . . . ?
F11 C14 C15 C16 -179.8(3) . . . . ?
F11 C14 C15 F12 -0.4(5) . . . . ?
F12 C15 C16 C17 179.3(3) . . . . ?
F12 C15 C16 F13 -0.5(5) . . . . ?
F13 C16 C17 C18 -179.1(3) . . . . ?
F13 C16 C17 F14 0.1(5) . . . . ?
F14 C17 C18 C13 -179.0(3) . . . . ?
F14 C17 C18 F15 -0.1(5) . . . . ?
C19 C20 C21 C22 0.2(6) . . . . ?
C19 C20 C21 F17 -179.7(3) . . . . ?
C20 C19 C24 C23 0.6(5) . . . . ?
C20 C19 C24 F20 179.9(3) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C20 C21 C22 F18 -179.7(3) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C21 C22 C23 F19 -178.9(3) . . . . ?
C22 C23 C24 C19 -0.4(6) . . . . ?
C22 C23 C24 F20 -179.7(3) . . . . ?
C24 C19 C20 C21 -0.5(5) . . . . ?
C24 C19 C20 F16 178.6(3) . . . . ?
F16 C20 C21 C22 -178.9(3) . . . . ?
F16 C20 C21 F17 1.2(5) . . . . ?
F17 C21 C22 C23 179.9(3) . . . . ?
F17 C21 C22 F18 0.2(5) . . . . ?
F18 C22 C23 C24 179.8(3) . . . . ?
F18 C22 C23 F19 0.8(5) . . . . ?
F19 C23 C24 C19 178.5(3) . . . . ?
F19 C23 C24 F20 -0.8(5) . . . . ?
N1 C25 C26 C27 -0.1(5) . . . . ?
N1 C29 C30 N2 -7.3(4) . . . . ?
N1 C29 C30 C31 171.5(3) . . . . ?
C25 N1 C29 C28 1.5(5) . . . . ?
C25 N1 C29 C30 -177.7(3) . . . . ?
C25 C26 C27 C28 -0.1(6) . . . . ?
C26 C27 C28 C29 1.0(6) . . . . ?
C27 C28 C29 N1 -1.7(5) . . . . ?
C27 C28 C29 C30 177.5(3) . . . . ?
C28 C29 C30 N2 173.5(3) . . . . ?
C28 C29 C30 C31 -7.7(5) . . . . ?
C29 N1 C25 C26 -0.6(5) . . . . ?
C29 C30 C31 C32 -177.3(3) . . . . ?
N2 C30 C31 C32 1.5(5) . . . . ?
N2 C34 C35 N3 4.0(4) . . . . ?
N2 C34 C35 C36 -175.8(3) . . . . ?
C30 N2 C34 C33 -2.0(5) . . . . ?
C30 N2 C34 C35 176.3(3) . . . . ?
C30 C31 C32 C33 -1.5(5) . . . . ?
C31 C32 C33 C34 -0.1(5) . . . . ?
C32 C33 C34 N2 1.9(5) . . . . ?
C32 C33 C34 C35 -176.3(3) . . . . ?
C33 C34 C35 N3 -177.7(3) . . . . ?
C33 C34 C35 C36 2.5(5) . . . . ?
C34 N2 C30 C29 179.1(3) . . . . ?
C34 N2 C30 C31 0.3(5) . . . . ?
C34 C35 C36 C37 179.2(3) . . . . ?
N3 C35 C36 C37 -0.6(5) . . . . ?
C35 N3 C39 C38 -0.6(5) . . . . ?
C35 C36 C37 C38 0.5(6) . . . . ?
C36 C37 C38 C39 -0.4(6) . . . . ?
C37 C38 C39 N3 0.5(6) . . . . ?
C39 N3 C35 C34 -179.1(3) . . . . ?
C39 N3 C35 C36 0.7(5) . . . . ?
O1 C40 C41 C42 4.5(5) . . . . ?
C40 O1 C43 C42 32.6(4) . . . . ?
C40 C41 C42 C43 14.7(5) . . . . ?
C41 C42 C43 O1 -28.8(4) . . . . ?
C43 O1 C40 C41 -23.3(5) . . . . ?
O2A C44A C45A C46A -35.5(14) . . . . ?
C44A O2A C47A C46A -8.2(13) . . . . ?
C44A C45A C46A C47A 31.5(15) . . . . ?
C45A C46A C47A O2A -14.3(14) . . . . ?
C47A O2A C44A C45A 27.6(14) . . . . ?
O2B C44B C45B C46B -25.7(14) . . . . ?
C44B O2B C47B C46B 31.7(13) . . . . ?
C44B C45B C46B C47B 41.5(13) . . . . ?
C45B C46B C47B O2B -47.9(13) . . . . ?
C47B O2B C44B C45B -2.2(13) . . . . ?
