#------------------------------------------------------------------------------
#$Date: 2020-08-06 15:55:09 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254891 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/66/7126640.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_7126640
loop_
_publ_author_name
'Sen, Sajal'
'Perrin, Mark W.'
'Sedgwick, Adam C.'
'Dunsky, Evie Y.'
'Lynch, Vincent M.'
'He, Xiao-Peng'
'Sessler, Jonathan L.'
'Arambula, Jonathan F.'
_publ_section_title
;
 Toward multifunctional anticancer therapeutics: post-synthetic carbonate
 functionalisation of asymmetric Au(i) bis-N-heterocyclic carbenes.
;
_journal_issue                   57
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7877
_journal_page_last               7880
_journal_paper_doi               10.1039/d0cc03339a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C50 H62 Au N4 O3, F6 P'
_chemical_formula_sum            'C50 H62 Au F6 N4 O3 P'
_chemical_formula_weight         1108.97
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-19
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2020-04-26 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.130(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.129(4)
_cell_length_b                   14.925(3)
_cell_length_c                   19.946(4)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.45
_cell_measurement_theta_min      2.31
_cell_volume                     4873.0(18)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL/XP, Bruker AXS, Inc. 2009'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            83413
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.642
_diffrn_reflns_theta_min         2.137
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.120
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5510
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0909 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.7385.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       prism
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.601
_refine_diff_density_min         -2.412
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         14947
_refine_ls_number_restraints     456
_refine_ls_restrained_S_all      1.818
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0269P)²+6.2058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11080
_reflns_number_total             14947
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03339a2.cif
_cod_data_source_block           mebzau
_cod_depositor_comments
'Adding full bibliography for 7126638--7126640.cif.'
_cod_original_cell_volume        4872.8(17)
_cod_database_code               7126640
_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.
;
_shelx_estimated_absorpt_t_max   0.767
_shelx_estimated_absorpt_t_min   0.400
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C22-C13 = C13-C15A
 1.52 with sigma of 0.02
 C13-C15
 1.52 with sigma of 0.02
 C13-C14A
 1.52 with sigma of 0.02
 C13-C14
 1.52 with sigma of 0.02
 C44-C45 \\sim C44-C45A
 with sigma of 0.02
 C44-C49 \\sim C44-C49A
 with sigma of 0.02
 C45-C46 \\sim C45A-C46A
 with sigma of 0.02
 C46-C47 \\sim C46A-C47
 with sigma of 0.02
 C47-C48 \\sim C47-C48A
 with sigma of 0.02
 C48-C49 \\sim C48A-C49A
 with sigma of 0.02
 C44-C46 \\sim C44-C46A
 with sigma of 0.04
 C44-C48 \\sim C44-C48A
 with sigma of 0.04
 C45-C47 \\sim C45A-C47
 with sigma of 0.04
 C47-C49 \\sim C47-C49A
 with sigma of 0.04
 C13-C14 \\sim C13-C14A
 with sigma of 0.02
 C13-C15 \\sim C13-C15A
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C15A \\sim C15 \\sim C14A \\sim C14: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Others
 Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=Sof(C48A)=Sof(H48A)=Sof(C49A)=
 Sof(H49A)=1-FVAR(1)
 Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49)=FVAR(1)
 Sof(H13A)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C14A)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=1-FVAR(2)
 Sof(H13)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C13(H13A), C22(H22), C25(H25)
5.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C41(H41A,H41B), C43(H43A,H43B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C29(H29), C30(H30), C33(H33), C35(H35), C45(H45), C46(H46), C48(H48), C49(H49),
  C45A(H45A), C46A(H46A), C48A(H48A), C49A(H49A)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C50(H50A,H50B,H50C), C15A(H15D,H15E,H15F), C14A(H14D,H14E,H14F)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.17275(2) 0.17195(2) 0.49976(2) 0.01437(4) Uani 1 1 d . U . . .
O1 O 0.13129(15) 0.47857(16) 0.55426(12) 0.0237(5) Uani 1 1 d . U . . .
O2 O 0.21436(16) 0.43843(17) 0.49008(13) 0.0275(6) Uani 1 1 d . U . . .
O3 O 0.18327(15) 0.58294(16) 0.50706(12) 0.0242(5) Uani 1 1 d . U . . .
N1 N 0.29817(19) 0.09704(18) 0.62653(14) 0.0236(7) Uani 1 1 d . U . . .
N2 N 0.27269(18) 0.00017(17) 0.54330(13) 0.0187(6) Uani 1 1 d . U . . .
N3 N 0.07131(17) 0.27185(17) 0.37186(13) 0.0159(5) Uani 1 1 d . U . . .
N4 N 0.04800(17) 0.32353(17) 0.46440(14) 0.0178(5) Uani 1 1 d . U . . .
C28 C 0.09253(19) 0.2615(2) 0.44244(16) 0.0153(6) Uani 1 1 d . U . . .
C1 C 0.2523(2) 0.0836(2) 0.55883(15) 0.0167(6) Uani 1 1 d . U . . .
C2 C 0.3464(2) 0.0230(2) 0.65229(18) 0.0296(9) Uani 1 1 d . U . . .
H2 H 0.383895 0.016609 0.697820 0.035 Uiso 1 1 calc R U . . .
C3 C 0.3301(2) -0.0380(2) 0.60059(17) 0.0270(8) Uani 1 1 d . U . . .
H3 H 0.353266 -0.096107 0.602704 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3022(2) 0.1819(2) 0.66288(17) 0.0266(8) Uani 1 1 d . U . . .
C5 C 0.3517(2) 0.2492(2) 0.64818(18) 0.0285(8) Uani 1 1 d . U . . .
C6 C 0.3545(3) 0.3304(3) 0.6835(2) 0.0349(9) Uani 1 1 d . U . . .
H6 H 0.387810 0.377746 0.675475 0.042 Uiso 1 1 calc R U . . .
C7 C 0.3093(3) 0.3429(2) 0.7302(2) 0.0361(10) Uani 1 1 d . U . . .
H7 H 0.310935 0.399208 0.752849 0.043 Uiso 1 1 calc R U . . .
C8 C 0.2621(3) 0.2748(2) 0.74409(19) 0.0327(9) Uani 1 1 d . U . . .
H8 H 0.232017 0.284536 0.776548 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2579(3) 0.1916(2) 0.71108(18) 0.0301(9) Uani 1 1 d . U . . .
C10 C 0.4033(2) 0.2355(2) 0.59899(19) 0.0304(8) Uani 1 1 d . U . . .
H10 H 0.384073 0.179266 0.571876 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4922(3) 0.2219(4) 0.6407(2) 0.0531(14) Uani 1 1 d . U . . .
H11A H 0.497314 0.167947 0.669694 0.080 Uiso 1 1 calc R U . . .
H11B H 0.511472 0.274002 0.671041 0.080 Uiso 1 1 calc R U . . .
H11C H 0.525257 0.215096 0.608448 0.080 Uiso 1 1 calc R U . . .
C12 C 0.3942(4) 0.3109(3) 0.5468(3) 0.0530(13) Uani 1 1 d . U . . .
H12A H 0.416479 0.366228 0.571599 0.079 Uiso 1 1 calc R U . . .
H12B H 0.336243 0.319535 0.521622 0.079 Uiso 1 1 calc R U . . .
H12C H 0.424018 0.296015 0.513182 0.079 Uiso 1 1 calc R U . . .
C13 C 0.2075(3) 0.1151(2) 0.72784(19) 0.0353(10) Uani 1 1 d D U . . .
H13 H 0.204979 0.064179 0.694657 0.042 Uiso 0.715(16) 1 calc R U P A 1
H13A H 0.229095 0.058583 0.712992 0.042 Uiso 0.285(16) 1 calc R U P A 2
C14 C 0.2497(6) 0.0840(6) 0.8044(3) 0.044(2) Uani 0.715(16) 1 d D U P A 1
H14A H 0.255018 0.135042 0.836308 0.066 Uiso 0.715(16) 1 calc R U P A 1
H14B H 0.304020 0.060115 0.807753 0.066 Uiso 0.715(16) 1 calc R U P A 1
H14C H 0.216649 0.037202 0.817312 0.066 Uiso 0.715(16) 1 calc R U P A 1
C15 C 0.1187(4) 0.1457(5) 0.7244(5) 0.048(2) Uani 0.715(16) 1 d D U P A 1
H15A H 0.090092 0.166119 0.676825 0.072 Uiso 0.715(16) 1 calc R U P A 1
H15B H 0.121530 0.194826 0.757649 0.072 Uiso 0.715(16) 1 calc R U P A 1
H15C H 0.088931 0.095173 0.736685 0.072 Uiso 0.715(16) 1 calc R U P A 1
C16 C 0.2427(2) -0.0434(2) 0.47558(15) 0.0156(6) Uani 1 1 d . U . . .
C17 C 0.1735(2) -0.0972(2) 0.46297(17) 0.0198(7) Uani 1 1 d . U . . .
C18 C 0.1490(2) -0.1427(2) 0.39852(18) 0.0234(7) Uani 1 1 d . U . . .
H18 H 0.101980 -0.180022 0.387729 0.028 Uiso 1 1 calc R U . . .
C19 C 0.1925(2) -0.1337(2) 0.35083(18) 0.0273(8) Uani 1 1 d . U . . .
H19 H 0.175310 -0.165472 0.307705 0.033 Uiso 1 1 calc R U . . .
C20 C 0.2603(2) -0.0795(2) 0.36449(18) 0.0263(8) Uani 1 1 d . U . . .
H20 H 0.288693 -0.073739 0.330388 0.032 Uiso 1 1 calc R U . . .
C21 C 0.2879(2) -0.0328(2) 0.42768(17) 0.0206(7) Uani 1 1 d . U . . .
C22 C 0.1261(2) -0.1067(2) 0.51649(19) 0.0282(8) Uani 1 1 d D U . . .
H22 H 0.139852 -0.055539 0.550278 0.034 Uiso 1 1 calc R U . . .
C23 C 0.1490(3) -0.1957(3) 0.5569(2) 0.0428(11) Uani 1 1 d . U . . .
H23A H 0.134869 -0.245965 0.523912 0.064 Uiso 1 1 calc R U . . .
H23B H 0.118898 -0.201098 0.591555 0.064 Uiso 1 1 calc R U . . .
H23C H 0.207839 -0.196570 0.580909 0.064 Uiso 1 1 calc R U . . .
C24 C 0.0342(3) -0.1070(3) 0.4794(2) 0.0386(10) Uani 1 1 d . U . . .
H24A H 0.018768 -0.051085 0.453012 0.058 Uiso 1 1 calc R U . . .
H24B H 0.004392 -0.111997 0.514345 0.058 Uiso 1 1 calc R U . . .
H24C H 0.020405 -0.157965 0.447110 0.058 Uiso 1 1 calc R U . . .
C25 C 0.3616(2) 0.0283(2) 0.44160(19) 0.0269(8) Uani 1 1 d . U . . .
H25 H 0.382133 0.038009 0.493450 0.032 Uiso 1 1 calc R U . . .
C26 C 0.3372(3) 0.1195(3) 0.4077(2) 0.0423(11) Uani 1 1 d . U . . .
H26A H 0.383774 0.160573 0.422359 0.063 Uiso 1 1 calc R U . . .
H26B H 0.291498 0.143558 0.422274 0.063 Uiso 1 1 calc R U . . .
H26C H 0.320588 0.113125 0.356496 0.063 Uiso 1 1 calc R U . . .
C27 C 0.4313(3) -0.0120(3) 0.4188(2) 0.0426(11) Uani 1 1 d . U . . .
H27A H 0.413658 -0.020795 0.367867 0.064 Uiso 1 1 calc R U . . .
H27B H 0.446902 -0.069776 0.442228 0.064 Uiso 1 1 calc R U . . .
H27C H 0.478280 0.028724 0.431668 0.064 Uiso 1 1 calc R U . . .
C29 C 0.0149(2) 0.3409(2) 0.35032(18) 0.0232(7) Uani 1 1 d . U . . .
H29 H -0.008708 0.361327 0.303626 0.028 Uiso 1 1 calc R U . . .
C30 C 0.0004(2) 0.3730(2) 0.40857(18) 0.0223(7) Uani 1 1 d . U . . .
H30 H -0.035585 0.420466 0.410896 0.027 Uiso 1 1 calc R U . . .
C31 C 0.1045(2) 0.2202(2) 0.32559(15) 0.0175(6) Uani 1 1 d . U . . .
C32 C 0.0756(2) 0.1332(2) 0.30837(17) 0.0214(7) Uani 1 1 d . U . . .
C33 C 0.1066(2) 0.0854(2) 0.26168(18) 0.0279(8) Uani 1 1 d . U . . .
H33 H 0.088222 0.025870 0.249382 0.034 Uiso 1 1 calc R U . . .
C34 C 0.1632(3) 0.1224(3) 0.23298(19) 0.0314(9) Uani 1 1 d . U . . .
C35 C 0.1910(2) 0.2094(3) 0.25265(19) 0.0301(8) Uani 1 1 d . U . . .
H35 H 0.230940 0.234731 0.233836 0.036 Uiso 1 1 calc R U . . .
C36 C 0.1621(2) 0.2600(2) 0.29896(17) 0.0211(7) Uani 1 1 d . U . . .
C37 C 0.0146(2) 0.0905(2) 0.33880(18) 0.0283(8) Uani 1 1 d . U . . .
H37A H 0.041876 0.071840 0.387156 0.042 Uiso 1 1 calc R U . . .
H37B H -0.009326 0.037994 0.310720 0.042 Uiso 1 1 calc R U . . .
H37C H -0.028608 0.133649 0.338463 0.042 Uiso 1 1 calc R U . . .
C38 C 0.1944(3) 0.0703(4) 0.1816(2) 0.0517(13) Uani 1 1 d . U . . .
H38A H 0.178713 0.007258 0.182296 0.077 Uiso 1 1 calc R U . . .
H38B H 0.254030 0.075038 0.194655 0.077 Uiso 1 1 calc R U . . .
H38C H 0.170644 0.094767 0.134364 0.077 Uiso 1 1 calc R U . . .
C39 C 0.1933(3) 0.3532(3) 0.3198(2) 0.0313(9) Uani 1 1 d . U . . .
H39A H 0.150177 0.396748 0.299017 0.047 Uiso 1 1 calc R U . . .
H39B H 0.240659 0.364911 0.303032 0.047 Uiso 1 1 calc R U . . .
H39C H 0.209508 0.358624 0.371058 0.047 Uiso 1 1 calc R U . . .
C40 C 0.0526(2) 0.3399(2) 0.53827(17) 0.0232(7) Uani 1 1 d . U . . .
H40A H 0.049332 0.281830 0.561314 0.028 Uiso 1 1 calc R U . . .
H40B H 0.005022 0.376428 0.540081 0.028 Uiso 1 1 calc R U . . .
C41 C 0.1299(2) 0.3873(2) 0.57834(18) 0.0244(7) Uani 1 1 d . U . . .
H41A H 0.134149 0.387559 0.628920 0.029 Uiso 1 1 calc R U . . .
H41B H 0.177635 0.354477 0.572374 0.029 Uiso 1 1 calc R U . . .
C42 C 0.1807(2) 0.4936(2) 0.51465(17) 0.0234(7) Uani 1 1 d . U . . .
C43 C 0.2349(2) 0.6135(2) 0.46493(18) 0.0260(8) Uani 1 1 d . U . . .
H43A H 0.212048 0.669516 0.440263 0.031 Uiso 1 1 calc R U . . .
H43B H 0.235166 0.567722 0.429094 0.031 Uiso 1 1 calc R U . . .
C44 C 0.3206(2) 0.6300(3) 0.50978(18) 0.0279(8) Uani 1 1 d D U . . .
C45 C 0.3480(8) 0.7144(7) 0.5333(9) 0.030(3) Uani 0.59(3) 1 d D U P B 1
H45 H 0.312403 0.764147 0.518726 0.036 Uiso 0.59(3) 1 calc R U P B 1
C46 C 0.4252(8) 0.7286(8) 0.5770(9) 0.035(4) Uani 0.59(3) 1 d D U P B 1
H46 H 0.441689 0.787869 0.592035 0.042 Uiso 0.59(3) 1 calc R U P B 1
C47 C 0.4792(3) 0.6599(3) 0.5997(2) 0.0364(10) Uani 1 1 d D U . . .
C48 C 0.4564(7) 0.5745(6) 0.5696(9) 0.044(3) Uani 0.59(3) 1 d D U P B 1
H48 H 0.494888 0.526893 0.579336 0.052 Uiso 0.59(3) 1 calc R U P B 1
C49 C 0.3773(6) 0.5599(6) 0.5256(9) 0.035(3) Uani 0.59(3) 1 d D U P B 1
H49 H 0.361896 0.502078 0.506297 0.042 Uiso 0.59(3) 1 calc R U P B 1
C50 C 0.5645(3) 0.6737(3) 0.6488(3) 0.0549(14) Uani 1 1 d . U . . .
H50A H 0.604429 0.666192 0.622702 0.082 Uiso 1 1 calc R U . . .
H50B H 0.575180 0.629627 0.686806 0.082 Uiso 1 1 calc R U . . .
H50C H 0.569069 0.734282 0.668527 0.082 Uiso 1 1 calc R U . . .
P1 P 0.02509(6) 0.60197(7) 0.28826(5) 0.0260(2) Uani 1 1 d . U . . .
F1 F 0.10135(18) 0.6520(2) 0.27547(15) 0.0565(8) Uani 1 1 d . U . . .
F2 F -0.05062(14) 0.54985(16) 0.30219(11) 0.0353(5) Uani 1 1 d . U . . .
F3 F 0.08270(18) 0.5586(2) 0.35876(14) 0.0617(9) Uani 1 1 d . U . . .
F4 F 0.04004(18) 0.51624(18) 0.24558(14) 0.0506(7) Uani 1 1 d . U . . .
F5 F -0.03396(17) 0.64215(17) 0.21819(12) 0.0486(7) Uani 1 1 d . U . . .
F6 F 0.0089(2) 0.68518(17) 0.33244(14) 0.0528(8) Uani 1 1 d . U . . .
C45A C 0.3543(10) 0.7151(9) 0.5191(11) 0.025(4) Uani 0.41(3) 1 d D U P B 2
H45A H 0.323507 0.764380 0.494853 0.031 Uiso 0.41(3) 1 calc R U P B 2
C46A C 0.4318(10) 0.7293(10) 0.5630(12) 0.027(4) Uani 0.41(3) 1 d D U P B 2
H46A H 0.453422 0.788311 0.568357 0.032 Uiso 0.41(3) 1 calc R U P B 2
C48A C 0.4440(10) 0.5763(9) 0.5936(11) 0.040(4) Uani 0.41(3) 1 d D U P B 2
H48A H 0.474085 0.527759 0.619666 0.048 Uiso 0.41(3) 1 calc R U P B 2
C49A C 0.3656(10) 0.5615(10) 0.5502(12) 0.043(4) Uani 0.41(3) 1 d D U P B 2
H49A H 0.342179 0.503467 0.548072 0.052 Uiso 0.41(3) 1 calc R U P B 2
C15A C 0.1238(8) 0.1255(14) 0.6819(10) 0.050(5) Uani 0.285(16) 1 d D U P A 2
H15D H 0.090809 0.074151 0.687916 0.076 Uiso 0.285(16) 1 calc R U P A 2
H15E H 0.124352 0.128450 0.632928 0.076 Uiso 0.285(16) 1 calc R U P A 2
H15F H 0.100198 0.180768 0.693989 0.076 Uiso 0.285(16) 1 calc R U P A 2
C14A C 0.2187(14) 0.1062(16) 0.8053(5) 0.037(5) Uani 0.285(16) 1 d D U P A 2
H14D H 0.191051 0.155953 0.820971 0.055 Uiso 0.285(16) 1 calc R U P A 2
H14E H 0.277069 0.107537 0.830819 0.055 Uiso 0.285(16) 1 calc R U P A 2
H14F H 0.195157 0.049292 0.814488 0.055 Uiso 0.285(16) 1 calc R U P A 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'
P P 0.1023 0.0942 '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 C28 178.77(12) . . ?
C42 O1 C41 115.4(3) . . ?
C42 O3 C43 114.9(3) . . ?
C1 N1 C2 110.9(3) . . ?
C1 N1 C4 123.6(3) . . ?
C2 N1 C4 125.2(3) . . ?
C1 N2 C3 110.9(3) . . ?
C1 N2 C16 125.6(3) . . ?
C3 N2 C16 123.5(3) . . ?
C28 N3 C29 110.8(3) . . ?
C28 N3 C31 124.6(3) . . ?
C29 N3 C31 124.6(3) . . ?
C28 N4 C30 111.0(3) . . ?
C28 N4 C40 124.7(3) . . ?
C30 N4 C40 124.2(3) . . ?
N3 C28 Au1 126.5(2) . . ?
N4 C28 Au1 128.8(2) . . ?
N4 C28 N3 104.8(3) . . ?
N1 C1 Au1 125.3(2) . . ?
N2 C1 Au1 130.2(2) . . ?
N2 C1 N1 104.5(3) . . ?
N1 C2 H2 126.6 . . ?
C3 C2 N1 106.8(3) . . ?
C3 C2 H2 126.6 . . ?
N2 C3 H3 126.5 . . ?
C2 C3 N2 106.9(3) . . ?
C2 C3 H3 126.5 . . ?
C5 C4 N1 117.6(4) . . ?
C9 C4 N1 118.7(3) . . ?
C9 C4 C5 123.7(3) . . ?
C4 C5 C10 122.9(3) . . ?
C6 C5 C4 116.8(4) . . ?
C6 C5 C10 120.3(4) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(4) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(4) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.9(4) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 117.0(4) . . ?
C4 C9 C13 122.0(3) . . ?
C8 C9 C13 121.0(4) . . ?
C5 C10 H10 107.6 . . ?
C5 C10 C11 110.2(3) . . ?
C11 C10 H10 107.6 . . ?
C12 C10 C5 112.6(3) . . ?
C12 C10 H10 107.6 . . ?
C12 C10 C11 111.1(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 109.9 . . ?
C9 C13 H13A 106.5 . . ?
C9 C13 C14 108.0(5) . . ?
C9 C13 C15 112.1(4) . . ?
C14 C13 H13 109.9 . . ?
C14 C13 C15 107.1(5) . . ?
C15 C13 H13 109.9 . . ?
C15A C13 C9 107.2(7) . . ?
C15A C13 H13A 106.5 . . ?
C15A C13 C14A 117.2(10) . . ?
C14A C13 C9 112.4(9) . . ?
C14A C13 H13A 106.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 118.4(3) . . ?
C17 C16 C21 123.5(3) . . ?
C21 C16 N2 117.9(3) . . ?
C16 C17 C18 117.0(3) . . ?
C16 C17 C22 121.8(3) . . ?
C18 C17 C22 121.2(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.2(3) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C25 122.6(3) . . ?
C20 C21 C16 116.7(3) . . ?
C20 C21 C25 120.6(3) . . ?
C17 C22 H22 109.4 . . ?
C17 C22 C23 109.8(3) . . ?
C17 C22 C24 110.2(3) . . ?
C23 C22 H22 109.4 . . ?
C24 C22 H22 109.4 . . ?
C24 C22 C23 108.5(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.3 . . ?
C21 C25 C26 110.6(3) . . ?
C21 C25 C27 113.1(3) . . ?
C26 C25 H25 107.3 . . ?
C27 C25 H25 107.3 . . ?
C27 C25 C26 110.9(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C29 H29 126.7 . . ?
C30 C29 N3 106.6(3) . . ?
C30 C29 H29 126.7 . . ?
N4 C30 H30 126.6 . . ?
C29 C30 N4 106.9(3) . . ?
C29 C30 H30 126.6 . . ?
C32 C31 N3 118.4(3) . . ?
C36 C31 N3 118.4(3) . . ?
C36 C31 C32 123.2(3) . . ?
C31 C32 C33 117.5(3) . . ?
C31 C32 C37 122.4(3) . . ?
C33 C32 C37 120.1(3) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.7(4) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C35 118.6(3) . . ?
C33 C34 C38 120.7(4) . . ?
C35 C34 C38 120.7(4) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 C34 122.1(4) . . ?
C36 C35 H35 119.0 . . ?
C31 C36 C35 117.0(3) . . ?
C31 C36 C39 121.8(3) . . ?
C35 C36 C39 121.2(3) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 H40A 109.0 . . ?
N4 C40 H40B 109.0 . . ?
N4 C40 C41 112.8(3) . . ?
H40A C40 H40B 107.8 . . ?
C41 C40 H40A 109.0 . . ?
C41 C40 H40B 109.0 . . ?
O1 C41 C40 111.4(3) . . ?
O1 C41 H41A 109.4 . . ?
O1 C41 H41B 109.4 . . ?
C40 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
O1 C42 O3 106.3(3) . . ?
O2 C42 O1 126.6(3) . . ?
O2 C42 O3 127.1(3) . . ?
O3 C43 H43A 109.4 . . ?
O3 C43 H43B 109.4 . . ?
O3 C43 C44 111.1(3) . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
C45 C44 C43 122.0(6) . . ?
C45 C44 C49 117.6(7) . . ?
C49 C44 C43 120.3(5) . . ?
C45A C44 C43 121.8(7) . . ?
C45A C44 C49A 117.4(9) . . ?
C49A C44 C43 120.3(6) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 C44 121.7(11) . . ?
C46 C45 H45 119.1 . . ?
C45 C46 H46 119.1 . . ?
C47 C46 C45 121.9(11) . . ?
C47 C46 H46 119.1 . . ?
C46 C47 C48 117.4(7) . . ?
C46 C47 C50 122.8(6) . . ?
C48 C47 C50 119.4(5) . . ?
C46A C47 C50 122.9(7) . . ?
C48A C47 C50 119.7(7) . . ?
C48A C47 C46A 117.2(9) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.2(8) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 H49 119.8 . . ?
C48 C49 C44 120.3(8) . . ?
C48 C49 H49 119.8 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F1 P1 F2 178.76(17) . . ?
F1 P1 F3 90.44(16) . . ?
F1 P1 F4 91.29(16) . . ?
F1 P1 F6 90.42(16) . . ?
F3 P1 F2 88.42(14) . . ?
F3 P1 F4 89.44(17) . . ?
F4 P1 F2 88.20(14) . . ?
F5 P1 F1 91.26(16) . . ?
F5 P1 F2 89.87(14) . . ?
F5 P1 F3 178.09(16) . . ?
F5 P1 F4 89.65(15) . . ?
F5 P1 F6 91.33(16) . . ?
F6 P1 F2 90.07(14) . . ?
F6 P1 F3 89.53(17) . . ?
F6 P1 F4 178.01(16) . . ?
C44 C45A H45A 119.6 . . ?
C46A C45A C44 120.8(13) . . ?
C46A C45A H45A 119.6 . . ?
C47 C46A H46A 119.0 . . ?
C45A C46A C47 121.9(14) . . ?
C45A C46A H46A 119.0 . . ?
C47 C48A H48A 119.4 . . ?
C47 C48A C49A 121.3(12) . . ?
C49A C48A H48A 119.4 . . ?
C44 C49A H49A 119.5 . . ?
C48A C49A C44 121.1(12) . . ?
C48A C49A H49A 119.5 . . ?
C13 C15A H15D 109.5 . . ?
C13 C15A H15E 109.5 . . ?
C13 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13 C14A H14D 109.5 . . ?
C13 C14A H14E 109.5 . . ?
C13 C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
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
Au1 C28 2.014(3) . ?
Au1 C1 2.010(3) . ?
O1 C41 1.446(4) . ?
O1 C42 1.335(4) . ?
O2 C42 1.190(4) . ?
O3 C42 1.345(4) . ?
O3 C43 1.461(4) . ?
N1 C1 1.362(4) . ?
N1 C2 1.385(4) . ?
N1 C4 1.451(4) . ?
N2 C1 1.353(4) . ?
N2 C3 1.391(4) . ?
N2 C16 1.450(4) . ?
N3 C28 1.355(4) . ?
N3 C29 1.390(4) . ?
N3 C31 1.442(4) . ?
N4 C28 1.351(4) . ?
N4 C30 1.383(4) . ?
N4 C40 1.473(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.342(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(5) . ?
C4 C9 1.396(6) . ?
C5 C6 1.396(5) . ?
C5 C10 1.515(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.397(5) . ?
C9 C13 1.528(6) . ?
C10 H10 1.0000 . ?
C10 C11 1.519(6) . ?
C10 C12 1.511(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 H13A 1.0000 . ?
C13 C14 1.555(7) . ?
C13 C15 1.571(7) . ?
C13 C15A 1.465(11) . ?
C13 C14A 1.505(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.392(5) . ?
C16 C21 1.405(5) . ?
C17 C18 1.404(4) . ?
C17 C22 1.526(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(5) . ?
C21 C25 1.515(5) . ?
C22 H22 1.0000 . ?
C22 C23 1.543(5) . ?
C22 C24 1.530(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.523(5) . ?
C25 C27 1.522(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.346(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.396(5) . ?
C31 C36 1.384(5) . ?
C32 C33 1.397(5) . ?
C32 C37 1.496(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(6) . ?
C34 C35 1.399(6) . ?
C34 C38 1.503(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(5) . ?
C36 C39 1.504(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.507(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.498(5) . ?
C44 C45 1.377(10) . ?
C44 C49 1.398(9) . ?
C44 C45A 1.385(13) . ?
C44 C49A 1.387(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.369(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.365(11) . ?
C47 C48 1.414(10) . ?
C47 C50 1.514(6) . ?
C47 C46A 1.385(13) . ?
C47 C48A 1.375(12) . ?
C48 H48 0.9500 . ?
C48 C49 1.398(10) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
P1 F1 1.589(3) . ?
P1 F2 1.605(3) . ?
P1 F3 1.598(3) . ?
P1 F4 1.599(3) . ?
P1 F5 1.582(2) . ?
P1 F6 1.593(3) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.373(13) . ?
C46A H46A 0.9500 . ?
C48A H48A 0.9500 . ?
C48A C49A 1.385(13) . ?
C49A H49A 0.9500 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
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
O3 C43 C44 C45 -97.4(10) . . . . ?
O3 C43 C44 C49 86.6(10) . . . . ?
O3 C43 C44 C45A -113.6(13) . . . . ?
O3 C43 C44 C49A 58.5(15) . . . . ?
N1 C2 C3 N2 0.8(5) . . . . ?
N1 C4 C5 C6 179.8(3) . . . . ?
N1 C4 C5 C10 -2.8(5) . . . . ?
N1 C4 C9 C8 -178.9(3) . . . . ?
N1 C4 C9 C13 1.6(5) . . . . ?
N2 C16 C17 C18 -176.3(3) . . . . ?
N2 C16 C17 C22 3.7(5) . . . . ?
N2 C16 C21 C20 176.5(3) . . . . ?
N2 C16 C21 C25 -5.5(4) . . . . ?
N3 C29 C30 N4 0.1(4) . . . . ?
N3 C31 C32 C33 177.9(3) . . . . ?
N3 C31 C32 C37 -3.0(5) . . . . ?
N3 C31 C36 C35 -178.0(3) . . . . ?
N3 C31 C36 C39 3.1(5) . . . . ?
N4 C40 C41 O1 68.4(4) . . . . ?
C28 N3 C29 C30 -0.7(4) . . . . ?
C28 N3 C31 C32 77.8(4) . . . . ?
C28 N3 C31 C36 -103.9(4) . . . . ?
C28 N4 C30 C29 0.5(4) . . . . ?
C28 N4 C40 C41 73.2(4) . . . . ?
C1 N1 C2 C3 -0.7(5) . . . . ?
C1 N1 C4 C5 -78.3(5) . . . . ?
C1 N1 C4 C9 102.7(4) . . . . ?
C1 N2 C3 C2 -0.7(4) . . . . ?
C1 N2 C16 C17 -92.6(4) . . . . ?
C1 N2 C16 C21 90.9(4) . . . . ?
C2 N1 C1 Au1 179.7(3) . . . . ?
C2 N1 C1 N2 0.2(4) . . . . ?
C2 N1 C4 C5 94.0(4) . . . . ?
C2 N1 C4 C9 -85.0(5) . . . . ?
C3 N2 C1 Au1 -179.1(3) . . . . ?
C3 N2 C1 N1 0.3(4) . . . . ?
C3 N2 C16 C17 90.6(4) . . . . ?
C3 N2 C16 C21 -86.0(4) . . . . ?
C4 N1 C1 Au1 -7.1(5) . . . . ?
C4 N1 C1 N2 173.5(3) . . . . ?
C4 N1 C2 C3 -173.8(4) . . . . ?
C4 C5 C6 C7 -0.7(5) . . . . ?
C4 C5 C10 C11 -102.7(4) . . . . ?
C4 C5 C10 C12 132.6(4) . . . . ?
C4 C9 C13 C14 111.2(6) . . . . ?
C4 C9 C13 C15 -131.1(5) . . . . ?
C4 C9 C13 C15A -93.8(11) . . . . ?
C4 C9 C13 C14A 136.0(11) . . . . ?
C5 C4 C9 C8 2.2(5) . . . . ?
C5 C4 C9 C13 -177.3(3) . . . . ?
C5 C6 C7 C8 1.6(6) . . . . ?
C6 C5 C10 C11 74.6(5) . . . . ?
C6 C5 C10 C12 -50.0(5) . . . . ?
C6 C7 C8 C9 -0.6(6) . . . . ?
C7 C8 C9 C4 -1.2(6) . . . . ?
C7 C8 C9 C13 178.3(4) . . . . ?
C8 C9 C13 C14 -68.3(6) . . . . ?
C8 C9 C13 C15 49.4(6) . . . . ?
C8 C9 C13 C15A 86.7(11) . . . . ?
C8 C9 C13 C14A -43.4(11) . . . . ?
C9 C4 C5 C6 -1.2(5) . . . . ?
C9 C4 C5 C10 176.2(3) . . . . ?
C10 C5 C6 C7 -178.2(4) . . . . ?
C16 N2 C1 Au1 3.7(5) . . . . ?
C16 N2 C1 N1 -176.9(3) . . . . ?
C16 N2 C3 C2 176.5(3) . . . . ?
C16 C17 C18 C19 0.2(5) . . . . ?
C16 C17 C22 C23 -100.9(4) . . . . ?
C16 C17 C22 C24 139.5(3) . . . . ?
C16 C21 C25 C26 -95.8(4) . . . . ?
C16 C21 C25 C27 139.1(3) . . . . ?
C17 C16 C21 C20 0.1(5) . . . . ?
C17 C16 C21 C25 178.1(3) . . . . ?
C17 C18 C19 C20 -0.7(6) . . . . ?
C18 C17 C22 C23 79.1(4) . . . . ?
C18 C17 C22 C24 -40.4(5) . . . . ?
C18 C19 C20 C21 0.9(6) . . . . ?
C19 C20 C21 C16 -0.6(5) . . . . ?
C19 C20 C21 C25 -178.6(3) . . . . ?
C20 C21 C25 C26 82.1(4) . . . . ?
C20 C21 C25 C27 -43.0(5) . . . . ?
C21 C16 C17 C18 0.1(5) . . . . ?
C21 C16 C17 C22 -179.9(3) . . . . ?
C22 C17 C18 C19 -179.8(3) . . . . ?
C29 N3 C28 Au1 -179.3(2) . . . . ?
C29 N3 C28 N4 1.0(4) . . . . ?
C29 N3 C31 C32 -104.3(4) . . . . ?
C29 N3 C31 C36 74.1(4) . . . . ?
C30 N4 C28 Au1 179.4(2) . . . . ?
C30 N4 C28 N3 -0.9(4) . . . . ?
C30 N4 C40 C41 -103.3(4) . . . . ?
C31 N3 C28 Au1 -1.1(5) . . . . ?
C31 N3 C28 N4 179.2(3) . . . . ?
C31 N3 C29 C30 -178.9(3) . . . . ?
C31 C32 C33 C34 -0.5(5) . . . . ?
C32 C31 C36 C35 0.3(5) . . . . ?
C32 C31 C36 C39 -178.6(3) . . . . ?
C32 C33 C34 C35 1.3(5) . . . . ?
C32 C33 C34 C38 -178.6(4) . . . . ?
C33 C34 C35 C36 -1.4(5) . . . . ?
C34 C35 C36 C31 0.6(5) . . . . ?
C34 C35 C36 C39 179.5(3) . . . . ?
C36 C31 C32 C33 -0.3(5) . . . . ?
C36 C31 C32 C37 178.7(3) . . . . ?
C37 C32 C33 C34 -179.6(3) . . . . ?
C38 C34 C35 C36 178.6(4) . . . . ?
C40 N4 C28 Au1 2.5(5) . . . . ?
C40 N4 C28 N3 -177.8(3) . . . . ?
C40 N4 C30 C29 177.4(3) . . . . ?
C41 O1 C42 O2 10.6(5) . . . . ?
C41 O1 C42 O3 -170.6(3) . . . . ?
C42 O1 C41 C40 -105.1(3) . . . . ?
C42 O3 C43 C44 -90.2(4) . . . . ?
C43 O3 C42 O1 179.9(3) . . . . ?
C43 O3 C42 O2 -1.3(5) . . . . ?
C43 C44 C45 C46 176.8(12) . . . . ?
C43 C44 C49 C48 -177.5(8) . . . . ?
C43 C44 C45A C46A 177.0(16) . . . . ?
C43 C44 C49A C48A -178.0(11) . . . . ?
C44 C45 C46 C47 0(2) . . . . ?
C44 C45A C46A C47 0(3) . . . . ?
C45 C44 C49 C48 6.3(14) . . . . ?
C45 C46 C47 C48 8(2) . . . . ?
C45 C46 C47 C50 -179.3(12) . . . . ?
C46 C47 C48 C49 -8.3(15) . . . . ?
C47 C48 C49 C44 1.3(15) . . . . ?
C47 C48A C49A C44 2(2) . . . . ?
C49 C44 C45 C46 -7.1(19) . . . . ?
C50 C47 C48 C49 178.4(8) . . . . ?
C50 C47 C46A C45A -179.6(16) . . . . ?
C50 C47 C48A C49A 178.9(11) . . . . ?
C45A C44 C49A C48A -5(2) . . . . ?
C46A C47 C48A C49A 3(2) . . . . ?
C48A C47 C46A C45A -4(3) . . . . ?
C49A C44 C45A C46A 5(3) . . . . ?
