#------------------------------------------------------------------------------
#$Date: 2023-11-10 01:54:53 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287499 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/44/7714440.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_7714440
loop_
_publ_author_name
'Richter, Leon F.'
'Marques, Fernanda'
'Correia, João D G'
'Pöthig, Alexander'
'Kühn, Fritz E'
_publ_section_title
;
 Exploiting click-chemistry: backbone post-functionalisation of homoleptic
 gold(I) 1,2,3-triazole-5-ylidene complexes.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt03052k
_journal_year                    2023
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C52 H68 Au N12, I'
_chemical_formula_sum            'C52 H68 Au I N12'
_chemical_formula_weight         1185.06
_chemical_name_systematic        4-I
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-10-09 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                106.185(2)
_cell_angle_beta                 100.478(2)
_cell_angle_gamma                91.602(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6459(8)
_cell_length_b                   15.3742(9)
_cell_length_c                   15.6241(9)
_cell_measurement_reflns_used    9191
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.2850
_cell_measurement_theta_min      2.1655
_cell_volume                     2632.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_collection       'APEX 4 Control Software (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL (Sheldrick, 2018), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57455
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    3.427
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.021
_refine_diff_density_max         1.665
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         9993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[Σ²(FO²)+(0.0108P)²+6.5216P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                9538
_reflns_number_total             9993
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d3dt03052k2.cif
_cod_data_source_block           mo_ricle4_0m_a
_cod_database_code               7714440
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au Uani 0.57850(2) 0.57685(2) 0.28031(2) 1.000 0.0186(1) d . . .
I1 I Uani 0.91891(2) 0.83545(2) 0.65680(2) 1.000 0.0296(1) d . . .
N1 N Uani 0.3666(2) 0.44927(18) 0.17127(18) 1.000 0.0210(8) d . . .
N2 N Uani 0.3051(2) 0.37058(18) 0.15735(19) 1.000 0.0229(8) d . . .
N3 N Uani 0.3697(2) 0.33239(18) 0.21313(19) 1.000 0.0237(8) d . . .
N4 N Uani 0.8071(2) 0.69343(18) 0.34999(19) 1.000 0.0215(8) d . . .
N5 N Uani 0.8627(3) 0.77589(19) 0.3899(2) 1.000 0.0259(9) d . . .
N6 N Uani 0.7761(3) 0.82750(18) 0.39947(19) 1.000 0.0251(9) d . . .
N7 N Uani 0.7399(4) 1.0935(3) 0.0782(3) 1.000 0.0655(17) d . . .
N8 N Uani 0.6390(4) 1.1052(3) 0.0437(3) 1.000 0.0519(16) d . . .
N9 N Uani 0.5585(5) 1.1199(4) 0.0042(3) 1.000 0.089(2) d . . .
N10 N Uani -0.0033(3) -0.1496(2) 0.1061(2) 1.000 0.0389(11) d . . .
N11 N Uani -0.1089(3) -0.1723(2) 0.0767(2) 1.000 0.0384(11) d . . .
N12 N Uani -0.2044(4) -0.1987(3) 0.0543(3) 1.000 0.0562(14) d . . .
C1 C Uani 0.4682(3) 0.4633(2) 0.2345(2) 1.000 0.0191(9) d . . .
C2 C Uani 0.4696(3) 0.3851(2) 0.2618(2) 1.000 0.0214(10) d . . .
C3 C Uani 0.5592(3) 0.3580(2) 0.3273(2) 1.000 0.0202(9) d . . .
C4 C Uani 0.5393(3) 0.3601(2) 0.4140(2) 1.000 0.0227(10) d . . .
C5 C Uani 0.6278(3) 0.3356(2) 0.4737(2) 1.000 0.0250(10) d . . .
C6 C Uani 0.7338(3) 0.3097(2) 0.4508(2) 1.000 0.0235(10) d . . .
C7 C Uani 0.7512(3) 0.3081(2) 0.3649(2) 1.000 0.0232(10) d . . .
C8 C Uani 0.6662(3) 0.3327(2) 0.3031(2) 1.000 0.0233(10) d . . .
C9 C Uani 0.4270(3) 0.3901(3) 0.4435(2) 1.000 0.0294(11) d . . .
C10 C Uani 0.8292(3) 0.2859(3) 0.5176(2) 1.000 0.0307(11) d . . .
C11 C Uani 0.6920(3) 0.3344(3) 0.2120(2) 1.000 0.0294(11) d . . .
C12 C Uani 0.3176(3) 0.5100(2) 0.1210(2) 1.000 0.0206(9) d . . .
C13 C Uani 0.3220(3) 0.4889(2) 0.0290(2) 1.000 0.0222(10) d . . .
C14 C Uani 0.2690(3) 0.5462(2) -0.0184(2) 1.000 0.0252(10) d . . .
C15 C Uani 0.2146(3) 0.6216(2) 0.0231(2) 1.000 0.0263(10) d . . .
C16 C Uani 0.2150(3) 0.6401(2) 0.1156(2) 1.000 0.0245(10) d . . .
C17 C Uani 0.2664(3) 0.5857(2) 0.1664(2) 1.000 0.0232(10) d . . .
C18 C Uani 0.3832(3) 0.4090(2) -0.0166(2) 1.000 0.0269(11) d . . .
C19 C Uani 0.1576(4) 0.6829(3) -0.0290(3) 1.000 0.0390(14) d . . .
C20 C Uani 0.2695(3) 0.6103(2) 0.2675(2) 1.000 0.0284(11) d . . .
C21 C Uani 0.3261(3) 0.2427(2) 0.2166(3) 1.000 0.0289(11) d . . .
C22 C Uani 0.3849(3) 0.1664(2) 0.1618(3) 1.000 0.0332(11) d . . .
C23 C Uani 0.3375(3) 0.0745(2) 0.1670(3) 1.000 0.0365(13) d . . .
C24 C Uani 0.2106(3) 0.0477(2) 0.1189(3) 1.000 0.0306(11) d . . .
C25 C Uani 0.1646(3) -0.0416(2) 0.1298(3) 1.000 0.0316(11) d . . .
C26 C Uani 0.0382(4) -0.0663(3) 0.0855(3) 1.000 0.0375(14) d . . .
C27 C Uani 0.6873(3) 0.6908(2) 0.3337(2) 1.000 0.0207(9) d . . .
C28 C Uani 0.6665(3) 0.7809(2) 0.3675(2) 1.000 0.0214(9) d . . .
C29 C Uani 0.5523(3) 0.8198(2) 0.3674(2) 1.000 0.0240(10) d . . .
C30 C Uani 0.5102(3) 0.8510(2) 0.4478(2) 1.000 0.0247(10) d . . .
C31 C Uani 0.3959(3) 0.8772(2) 0.4425(2) 1.000 0.0283(11) d . . .
C32 C Uani 0.3236(3) 0.8739(2) 0.3603(2) 1.000 0.0281(11) d . . .
C33 C Uani 0.3694(3) 0.8455(2) 0.2821(2) 1.000 0.0288(11) d . . .
C34 C Uani 0.4818(3) 0.8179(2) 0.2831(2) 1.000 0.0249(10) d . . .
C35 C Uani 0.5826(3) 0.8558(2) 0.5395(2) 1.000 0.0288(11) d . . .
C36 C Uani 0.1982(3) 0.8986(3) 0.3555(3) 1.000 0.0364(12) d . . .
C37 C Uani 0.5230(3) 0.7838(3) 0.1945(2) 1.000 0.0319(11) d . . .
C38 C Uani 0.8759(3) 0.6169(2) 0.3263(2) 1.000 0.0206(9) d . . .
C39 C Uani 0.9234(3) 0.6032(2) 0.2489(2) 1.000 0.0234(10) d . . .
C40 C Uani 0.9857(3) 0.5270(2) 0.2257(3) 1.000 0.0282(11) d . . .
C41 C Uani 1.0005(3) 0.4670(2) 0.2782(3) 1.000 0.0290(11) d . . .
C42 C Uani 0.9506(3) 0.4835(2) 0.3545(3) 1.000 0.0258(10) d . . .
C43 C Uani 0.8868(3) 0.5582(2) 0.3808(2) 1.000 0.0228(10) d . . .
C44 C Uani 0.9076(3) 0.6674(2) 0.1910(3) 1.000 0.0296(11) d . . .
C45 C Uani 1.0711(4) 0.3861(3) 0.2537(3) 1.000 0.0422(14) d . . .
C46 C Uani 0.8308(3) 0.5730(3) 0.4627(2) 1.000 0.0288(11) d . . .
C47 C Uani 0.8054(3) 0.9256(2) 0.4455(3) 1.000 0.0282(11) d . . .
C48 C Uani 0.8852(3) 0.9671(2) 0.3972(2) 1.000 0.0292(11) d . . .
C49 C Uani 0.8325(3) 0.9611(3) 0.2990(3) 1.000 0.0328(11) d . . .
C50 C Uani 0.7211(4) 1.0115(3) 0.2873(3) 1.000 0.0443(16) d . . .
C51 C Uani 0.6834(4) 1.0184(3) 0.1898(3) 1.000 0.0488(17) d . . .
C52 C Uani 0.7560(5) 1.0906(3) 0.1744(3) 1.000 0.0532(16) d . . .
H5 H Uiso 0.61499 0.33667 0.53230 1.000 0.0300 c RU . .
H7 H Uiso 0.82307 0.28980 0.34783 1.000 0.0280 c RU . .
H9A H Uiso 0.40541 0.44415 0.42473 1.000 0.0440 c RU . .
H9B H Uiso 0.43815 0.40467 0.50985 1.000 0.0440 c RU . .
H9C H Uiso 0.36444 0.34111 0.41530 1.000 0.0440 c RU . .
H10A H Uiso 0.88036 0.24567 0.48440 1.000 0.0460 c RU . .
H10B H Uiso 0.79398 0.25497 0.55470 1.000 0.0460 c RU . .
H10C H Uiso 0.87528 0.34158 0.55700 1.000 0.0460 c RU . .
H11A H Uiso 0.62571 0.30339 0.16363 1.000 0.0440 c RU . .
H11B H Uiso 0.76279 0.30326 0.20203 1.000 0.0440 c RU . .
H11C H Uiso 0.70413 0.39751 0.21142 1.000 0.0440 c RU . .
H14 H Uiso 0.26992 0.53338 -0.08131 1.000 0.0300 c RU . .
H16 H Uiso 0.17880 0.69179 0.14480 1.000 0.0290 c RU . .
H18A H Uiso 0.33852 0.35241 -0.02110 1.000 0.0400 c RU . .
H18B H Uiso 0.46207 0.41105 0.01926 1.000 0.0400 c RU . .
H18C H Uiso 0.38881 0.41161 -0.07771 1.000 0.0400 c RU . .
H19A H Uiso 0.12830 0.64769 -0.09251 1.000 0.0580 c RU . .
H19B H Uiso 0.21522 0.73171 -0.02651 1.000 0.0580 c RU . .
H19C H Uiso 0.09223 0.70926 -0.00209 1.000 0.0580 c RU . .
H20A H Uiso 0.20562 0.64842 0.28207 1.000 0.0430 c RU . .
H20B H Uiso 0.34473 0.64378 0.30039 1.000 0.0430 c RU . .
H20C H Uiso 0.26014 0.55475 0.28544 1.000 0.0430 c RU . .
H21A H Uiso 0.24047 0.23333 0.19285 1.000 0.0350 c RU . .
H21B H Uiso 0.34021 0.24141 0.28062 1.000 0.0350 c RU . .
H22A H Uiso 0.47057 0.17527 0.18545 1.000 0.0400 c RU . .
H22B H Uiso 0.37071 0.16718 0.09758 1.000 0.0400 c RU . .
H23A H Uiso 0.38661 0.02705 0.13965 1.000 0.0430 c RU . .
H23B H Uiso 0.34458 0.07678 0.23168 1.000 0.0430 c RU . .
H24A H Uiso 0.20383 0.04175 0.05343 1.000 0.0370 c RU . .
H24B H Uiso 0.16158 0.09637 0.14397 1.000 0.0370 c RU . .
H25A H Uiso 0.21168 -0.09068 0.10269 1.000 0.0380 c RU . .
H25B H Uiso 0.17409 -0.03639 0.19537 1.000 0.0380 c RU . .
H26A H Uiso -0.00893 -0.01557 0.10867 1.000 0.0450 c RU . .
H26B H Uiso 0.02886 -0.07778 0.01891 1.000 0.0450 c RU . .
H31 H Uiso 0.36662 0.89804 0.49697 1.000 0.0340 c RU . .
H33 H Uiso 0.32191 0.84502 0.22559 1.000 0.0340 c RU . .
H35A H Uiso 0.64685 0.81632 0.53167 1.000 0.0430 c RU . .
H35B H Uiso 0.53311 0.83550 0.57594 1.000 0.0430 c RU . .
H35C H Uiso 0.61480 0.91852 0.57062 1.000 0.0430 c RU . .
H36A H Uiso 0.19419 0.96165 0.35379 1.000 0.0540 c RU . .
H36B H Uiso 0.17061 0.89190 0.40917 1.000 0.0540 c RU . .
H36C H Uiso 0.14865 0.85813 0.30050 1.000 0.0540 c RU . .
H37A H Uiso 0.51033 0.71738 0.17296 1.000 0.0480 c RU . .
H37B H Uiso 0.60661 0.80220 0.20379 1.000 0.0480 c RU . .
H37C H Uiso 0.47870 0.80973 0.14927 1.000 0.0480 c RU . .
H40 H Uiso 1.01882 0.51569 0.17281 1.000 0.0340 c RU . .
H42 H Uiso 0.96016 0.44225 0.39018 1.000 0.0310 c RU . .
H44A H Uiso 0.92635 0.63804 0.13152 1.000 0.0450 c RU . .
H44B H Uiso 0.95998 0.72274 0.22101 1.000 0.0450 c RU . .
H44C H Uiso 0.82616 0.68318 0.18284 1.000 0.0450 c RU . .
H45A H Uiso 1.02758 0.33172 0.25629 1.000 0.0630 c RU . .
H45B H Uiso 1.14614 0.39685 0.29678 1.000 0.0630 c RU . .
H45C H Uiso 1.08543 0.37718 0.19204 1.000 0.0630 c RU . .
H46A H Uiso 0.74535 0.56835 0.44331 1.000 0.0430 c RU . .
H46B H Uiso 0.85742 0.63360 0.50443 1.000 0.0430 c RU . .
H46C H Uiso 0.85300 0.52686 0.49356 1.000 0.0430 c RU . .
H47A H Uiso 0.84504 0.93427 0.50929 1.000 0.0340 c RU . .
H47B H Uiso 0.73237 0.95702 0.44604 1.000 0.0340 c RU . .
H48A H Uiso 0.90601 1.03187 0.43159 1.000 0.0350 c RU . .
H48B H Uiso 0.95858 0.93609 0.39848 1.000 0.0350 c RU . .
H49A H Uiso 0.81361 0.89627 0.26410 1.000 0.0390 c RU . .
H49B H Uiso 0.89198 0.98640 0.27259 1.000 0.0390 c RU . .
H50A H Uiso 0.73539 1.07345 0.33026 1.000 0.0530 c RU . .
H50B H Uiso 0.65662 0.97919 0.30264 1.000 0.0530 c RU . .
H51A H Uiso 0.69090 0.95952 0.14572 1.000 0.0580 c RU . .
H51B H Uiso 0.60012 1.03161 0.17949 1.000 0.0580 c RU . .
H52A H Uiso 0.83937 1.08276 0.19569 1.000 0.0640 c RU . .
H52B H Uiso 0.73839 1.14999 0.21234 1.000 0.0640 c RU . .
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'
I I -0.4742 1.8119 ' 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'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C27 176.55(12) . . . yes
N2 N1 C1 114.6(3) . . . yes
N2 N1 C12 117.3(2) . . . yes
C1 N1 C12 128.0(3) . . . yes
N1 N2 N3 103.1(2) . . . yes
N2 N3 C2 112.9(3) . . . yes
N2 N3 C21 118.0(3) . . . yes
C2 N3 C21 129.1(3) . . . yes
N5 N4 C27 115.2(3) . . . yes
N5 N4 C38 118.6(3) . . . yes
C27 N4 C38 126.2(3) . . . yes
N4 N5 N6 102.4(3) . . . yes
N5 N6 C28 114.1(3) . . . yes
N5 N6 C47 117.7(3) . . . yes
C28 N6 C47 128.2(3) . . . yes
N8 N7 C52 115.0(5) . . . yes
N7 N8 N9 168.9(6) . . . yes
N11 N10 C26 113.8(3) . . . yes
N10 N11 N12 173.6(4) . . . yes
Au1 C1 N1 126.4(2) . . . yes
Au1 C1 C2 130.3(2) . . . yes
N1 C1 C2 103.2(3) . . . yes
N3 C2 C1 106.2(3) . . . yes
N3 C2 C3 124.4(3) . . . yes
C1 C2 C3 129.5(3) . . . no
C2 C3 C4 120.7(3) . . . no
C2 C3 C8 119.1(3) . . . no
C4 C3 C8 120.1(3) . . . no
C3 C4 C5 118.3(3) . . . no
C3 C4 C9 121.6(3) . . . no
C5 C4 C9 120.2(3) . . . no
C4 C5 C6 122.5(3) . . . no
C5 C6 C7 118.1(3) . . . no
C5 C6 C10 121.4(3) . . . no
C7 C6 C10 120.5(3) . . . no
C6 C7 C8 121.7(3) . . . no
C3 C8 C7 119.3(3) . . . no
C3 C8 C11 121.1(3) . . . no
C7 C8 C11 119.6(3) . . . no
N1 C12 C13 118.2(3) . . . yes
N1 C12 C17 118.5(3) . . . yes
C13 C12 C17 123.3(3) . . . no
C12 C13 C14 116.7(3) . . . no
C12 C13 C18 121.7(3) . . . no
C14 C13 C18 121.5(3) . . . no
C13 C14 C15 122.3(3) . . . no
C14 C15 C16 118.2(3) . . . no
C14 C15 C19 121.8(3) . . . no
C16 C15 C19 120.0(3) . . . no
C15 C16 C17 122.1(3) . . . no
C12 C17 C16 117.3(3) . . . no
C12 C17 C20 122.2(3) . . . no
C16 C17 C20 120.5(3) . . . no
N3 C21 C22 112.1(3) . . . yes
C21 C22 C23 110.6(3) . . . no
C22 C23 C24 113.6(3) . . . no
C23 C24 C25 112.1(3) . . . no
C24 C25 C26 112.2(3) . . . no
N10 C26 C25 109.1(3) . . . yes
Au1 C27 N4 124.9(2) . . . yes
Au1 C27 C28 131.9(3) . . . yes
N4 C27 C28 103.1(3) . . . yes
N6 C28 C27 105.3(3) . . . yes
N6 C28 C29 127.0(3) . . . yes
C27 C28 C29 127.7(3) . . . no
C28 C29 C30 120.9(3) . . . no
C28 C29 C34 118.4(3) . . . no
C30 C29 C34 120.4(3) . . . no
C29 C30 C31 118.6(3) . . . no
C29 C30 C35 122.5(3) . . . no
C31 C30 C35 119.0(3) . . . no
C30 C31 C32 122.2(3) . . . no
C31 C32 C33 117.8(3) . . . no
C31 C32 C36 121.4(3) . . . no
C33 C32 C36 120.8(3) . . . no
C32 C33 C34 122.6(3) . . . no
C29 C34 C33 118.4(3) . . . no
C29 C34 C37 122.3(3) . . . no
C33 C34 C37 119.2(3) . . . no
N4 C38 C39 118.6(3) . . . yes
N4 C38 C43 117.9(3) . . . yes
C39 C38 C43 123.4(3) . . . no
C38 C39 C40 117.4(3) . . . no
C38 C39 C44 121.7(3) . . . no
C40 C39 C44 120.9(3) . . . no
C39 C40 C41 121.5(4) . . . no
C40 C41 C42 118.8(3) . . . no
C40 C41 C45 120.9(4) . . . no
C42 C41 C45 120.3(3) . . . no
C41 C42 C43 122.4(3) . . . no
C38 C43 C42 116.5(3) . . . no
C38 C43 C46 122.3(3) . . . no
C42 C43 C46 121.2(3) . . . no
N6 C47 C48 110.9(3) . . . yes
C47 C48 C49 114.7(3) . . . no
C48 C49 C50 114.2(3) . . . no
C49 C50 C51 112.4(4) . . . no
C50 C51 C52 111.1(4) . . . no
N7 C52 C51 115.5(4) . . . yes
C4 C5 H5 119.00 . . . no
C6 C5 H5 119.00 . . . no
C6 C7 H7 119.00 . . . no
C8 C7 H7 119.00 . . . no
C4 C9 H9A 109.00 . . . no
C4 C9 H9B 109.00 . . . no
C4 C9 H9C 110.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 109.00 . . . no
H9B C9 H9C 109.00 . . . no
C6 C10 H10A 109.00 . . . no
C6 C10 H10B 109.00 . . . no
C6 C10 H10C 109.00 . . . no
H10A C10 H10B 109.00 . . . no
H10A C10 H10C 109.00 . . . no
H10B C10 H10C 110.00 . . . no
C8 C11 H11A 109.00 . . . no
C8 C11 H11B 109.00 . . . no
C8 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 110.00 . . . no
H11B C11 H11C 110.00 . . . no
C13 C14 H14 119.00 . . . no
C15 C14 H14 119.00 . . . no
C15 C16 H16 119.00 . . . no
C17 C16 H16 119.00 . . . no
C13 C18 H18A 109.00 . . . no
C13 C18 H18B 109.00 . . . no
C13 C18 H18C 109.00 . . . no
H18A C18 H18B 110.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 109.00 . . . no
C15 C19 H19A 109.00 . . . no
C15 C19 H19B 109.00 . . . no
C15 C19 H19C 110.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 109.00 . . . no
C17 C20 H20A 109.00 . . . no
C17 C20 H20B 109.00 . . . no
C17 C20 H20C 109.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 110.00 . . . no
H20B C20 H20C 110.00 . . . no
N3 C21 H21A 109.00 . . . no
N3 C21 H21B 109.00 . . . no
C22 C21 H21A 109.00 . . . no
C22 C21 H21B 109.00 . . . no
H21A C21 H21B 108.00 . . . no
C21 C22 H22A 110.00 . . . no
C21 C22 H22B 110.00 . . . no
C23 C22 H22A 110.00 . . . no
C23 C22 H22B 110.00 . . . no
H22A C22 H22B 108.00 . . . no
C22 C23 H23A 109.00 . . . no
C22 C23 H23B 109.00 . . . no
C24 C23 H23A 109.00 . . . no
C24 C23 H23B 109.00 . . . no
H23A C23 H23B 108.00 . . . no
C23 C24 H24A 109.00 . . . no
C23 C24 H24B 109.00 . . . no
C25 C24 H24A 109.00 . . . no
C25 C24 H24B 109.00 . . . no
H24A C24 H24B 108.00 . . . no
C24 C25 H25A 109.00 . . . no
C24 C25 H25B 109.00 . . . no
C26 C25 H25A 109.00 . . . no
C26 C25 H25B 109.00 . . . no
H25A C25 H25B 108.00 . . . no
N10 C26 H26A 110.00 . . . no
N10 C26 H26B 110.00 . . . no
C25 C26 H26A 110.00 . . . no
C25 C26 H26B 110.00 . . . no
H26A C26 H26B 108.00 . . . no
C30 C31 H31 119.00 . . . no
C32 C31 H31 119.00 . . . no
C32 C33 H33 119.00 . . . no
C34 C33 H33 119.00 . . . no
C30 C35 H35A 109.00 . . . no
C30 C35 H35B 109.00 . . . no
C30 C35 H35C 110.00 . . . no
H35A C35 H35B 109.00 . . . no
H35A C35 H35C 110.00 . . . no
H35B C35 H35C 109.00 . . . no
C32 C36 H36A 109.00 . . . no
C32 C36 H36B 109.00 . . . no
C32 C36 H36C 109.00 . . . no
H36A C36 H36B 109.00 . . . no
H36A C36 H36C 110.00 . . . no
H36B C36 H36C 109.00 . . . no
C34 C37 H37A 109.00 . . . no
C34 C37 H37B 109.00 . . . no
C34 C37 H37C 109.00 . . . no
H37A C37 H37B 110.00 . . . no
H37A C37 H37C 110.00 . . . no
H37B C37 H37C 110.00 . . . no
C39 C40 H40 119.00 . . . no
C41 C40 H40 119.00 . . . no
C41 C42 H42 119.00 . . . no
C43 C42 H42 119.00 . . . no
C39 C44 H44A 110.00 . . . no
C39 C44 H44B 109.00 . . . no
C39 C44 H44C 109.00 . . . no
H44A C44 H44B 109.00 . . . no
H44A C44 H44C 109.00 . . . no
H44B C44 H44C 109.00 . . . no
C41 C45 H45A 109.00 . . . no
C41 C45 H45B 109.00 . . . no
C41 C45 H45C 109.00 . . . no
H45A C45 H45B 109.00 . . . no
H45A C45 H45C 109.00 . . . no
H45B C45 H45C 109.00 . . . no
C43 C46 H46A 109.00 . . . no
C43 C46 H46B 109.00 . . . no
C43 C46 H46C 110.00 . . . no
H46A C46 H46B 109.00 . . . no
H46A C46 H46C 110.00 . . . no
H46B C46 H46C 110.00 . . . no
N6 C47 H47A 109.00 . . . no
N6 C47 H47B 109.00 . . . no
C48 C47 H47A 109.00 . . . no
C48 C47 H47B 109.00 . . . no
H47A C47 H47B 108.00 . . . no
C47 C48 H48A 109.00 . . . no
C47 C48 H48B 109.00 . . . no
C49 C48 H48A 109.00 . . . no
C49 C48 H48B 109.00 . . . no
H48A C48 H48B 108.00 . . . no
C48 C49 H49A 109.00 . . . no
C48 C49 H49B 109.00 . . . no
C50 C49 H49A 109.00 . . . no
C50 C49 H49B 109.00 . . . no
H49A C49 H49B 108.00 . . . no
C49 C50 H50A 109.00 . . . no
C49 C50 H50B 109.00 . . . no
C51 C50 H50A 109.00 . . . no
C51 C50 H50B 109.00 . . . no
H50A C50 H50B 108.00 . . . no
C50 C51 H51A 109.00 . . . no
C50 C51 H51B 109.00 . . . no
C52 C51 H51A 109.00 . . . no
C52 C51 H51B 109.00 . . . no
H51A C51 H51B 108.00 . . . no
N7 C52 H52A 108.00 . . . no
N7 C52 H52B 108.00 . . . no
C51 C52 H52A 108.00 . . . no
C51 C52 H52B 108.00 . . . no
H52A C52 H52B 107.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.013(3) . . yes
Au1 C27 2.012(3) . . yes
N1 N2 1.331(4) . . yes
N1 C1 1.365(4) . . yes
N1 C12 1.446(4) . . yes
N2 N3 1.320(4) . . yes
N3 C2 1.368(4) . . yes
N3 C21 1.475(4) . . yes
N4 N5 1.335(4) . . yes
N4 C27 1.369(4) . . yes
N4 C38 1.443(4) . . yes
N5 N6 1.305(5) . . yes
N6 C28 1.382(5) . . yes
N6 C47 1.478(5) . . yes
N7 N8 1.241(7) . . yes
N7 C52 1.494(6) . . yes
N8 N9 1.091(7) . . yes
N10 N11 1.236(5) . . yes
N10 C26 1.493(6) . . yes
N11 N12 1.131(6) . . yes
C1 C2 1.383(4) . . no
C2 C3 1.478(5) . . no
C3 C4 1.407(4) . . no
C3 C8 1.401(5) . . no
C4 C5 1.394(5) . . no
C4 C9 1.507(5) . . no
C5 C6 1.385(5) . . no
C6 C7 1.387(4) . . no
C6 C10 1.507(5) . . no
C7 C8 1.390(5) . . no
C8 C11 1.514(4) . . no
C12 C13 1.394(4) . . no
C12 C17 1.395(5) . . no
C13 C14 1.390(5) . . no
C13 C18 1.507(5) . . no
C14 C15 1.392(5) . . no
C15 C16 1.392(4) . . no
C15 C19 1.503(6) . . no
C16 C17 1.383(4) . . no
C17 C20 1.512(4) . . no
C21 C22 1.509(5) . . no
C22 C23 1.531(5) . . no
C23 C24 1.519(5) . . no
C24 C25 1.524(5) . . no
C25 C26 1.497(6) . . no
C27 C28 1.383(5) . . no
C28 C29 1.473(5) . . no
C29 C30 1.396(4) . . no
C29 C34 1.412(4) . . no
C30 C31 1.396(5) . . no
C30 C35 1.506(4) . . no
C31 C32 1.389(4) . . no
C32 C33 1.386(4) . . no
C32 C36 1.513(5) . . no
C33 C34 1.386(5) . . no
C34 C37 1.508(4) . . no
C38 C39 1.386(4) . . no
C38 C43 1.397(4) . . no
C39 C40 1.392(5) . . no
C39 C44 1.508(5) . . no
C40 C41 1.390(5) . . no
C41 C42 1.384(6) . . no
C41 C45 1.509(6) . . no
C42 C43 1.391(5) . . no
C43 C46 1.505(4) . . no
C47 C48 1.527(5) . . no
C48 C49 1.521(5) . . no
C49 C50 1.538(6) . . no
C50 C51 1.541(6) . . no
C51 C52 1.475(7) . . no
C5 H5 0.9500 . . no
C7 H7 0.9500 . . no
C9 H9A 0.9800 . . no
C9 H9B 0.9800 . . no
C9 H9C 0.9800 . . no
C10 H10A 0.9800 . . no
C10 H10B 0.9800 . . no
C10 H10C 0.9800 . . no
C11 H11A 0.9800 . . no
C11 H11B 0.9800 . . no
C11 H11C 0.9800 . . no
C14 H14 0.9500 . . no
C16 H16 0.9500 . . no
C18 H18A 0.9800 . . no
C18 H18B 0.9800 . . no
C18 H18C 0.9800 . . no
C19 H19A 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19C 0.9800 . . no
C20 H20A 0.9800 . . no
C20 H20B 0.9800 . . no
C20 H20C 0.9800 . . no
C21 H21A 0.9900 . . no
C21 H21B 0.9900 . . no
C22 H22A 0.9900 . . no
C22 H22B 0.9900 . . no
C23 H23A 0.9900 . . no
C23 H23B 0.9900 . . no
C24 H24A 0.9900 . . no
C24 H24B 0.9900 . . no
C25 H25A 0.9900 . . no
C25 H25B 0.9900 . . no
C26 H26A 0.9900 . . no
C26 H26B 0.9900 . . no
C31 H31 0.9500 . . no
C33 H33 0.9500 . . no
C35 H35A 0.9800 . . no
C35 H35B 0.9800 . . no
C35 H35C 0.9800 . . no
C36 H36A 0.9800 . . no
C36 H36B 0.9800 . . no
C36 H36C 0.9800 . . no
C37 H37A 0.9800 . . no
C37 H37B 0.9800 . . no
C37 H37C 0.9800 . . no
C40 H40 0.9500 . . no
C42 H42 0.9500 . . no
C44 H44A 0.9800 . . no
C44 H44B 0.9800 . . no
C44 H44C 0.9800 . . no
C45 H45A 0.9800 . . no
C45 H45B 0.9800 . . no
C45 H45C 0.9800 . . no
C46 H46A 0.9800 . . no
C46 H46B 0.9800 . . no
C46 H46C 0.9800 . . no
C47 H47A 0.9900 . . no
C47 H47B 0.9900 . . no
C48 H48A 0.9900 . . no
C48 H48B 0.9900 . . no
C49 H49A 0.9900 . . no
C49 H49B 0.9900 . . no
C50 H50A 0.9900 . . no
C50 H50B 0.9900 . . no
C51 H51A 0.9900 . . no
C51 H51B 0.9900 . . no
C52 H52A 0.9900 . . no
C52 H52B 0.9900 . . no
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
C1 N1 N2 N3 -0.4(3) . . . . no
C12 N1 N2 N3 -178.5(3) . . . . no
C12 N1 C1 Au1 2.5(5) . . . . no
N2 N1 C1 C2 0.4(4) . . . . no
C12 N1 C1 C2 178.3(3) . . . . no
C1 N1 C12 C17 -74.0(4) . . . . no
N2 N1 C12 C17 103.8(3) . . . . no
N2 N1 C1 Au1 -175.5(2) . . . . no
C1 N1 C12 C13 107.2(4) . . . . no
N2 N1 C12 C13 -75.0(4) . . . . no
N1 N2 N3 C21 179.1(3) . . . . no
N1 N2 N3 C2 0.3(3) . . . . no
N2 N3 C21 C22 100.5(4) . . . . no
N2 N3 C2 C1 0.0(4) . . . . no
C21 N3 C2 C1 -178.7(3) . . . . no
C2 N3 C21 C22 -80.9(5) . . . . no
N2 N3 C2 C3 -178.3(3) . . . . no
C21 N3 C2 C3 3.0(5) . . . . no
N5 N4 C27 C28 -0.4(4) . . . . no
C38 N4 C27 Au1 4.6(4) . . . . no
C38 N4 C27 C28 -178.9(3) . . . . no
C27 N4 C38 C43 -77.2(4) . . . . no
C38 N4 N5 N6 178.7(3) . . . . no
C27 N4 C38 C39 100.2(4) . . . . no
N5 N4 C38 C43 104.4(4) . . . . no
N5 N4 C38 C39 -78.3(4) . . . . no
C27 N4 N5 N6 0.0(4) . . . . no
N5 N4 C27 Au1 -176.9(2) . . . . no
N4 N5 N6 C47 177.8(3) . . . . no
N4 N5 N6 C28 0.4(4) . . . . no
N5 N6 C28 C27 -0.6(4) . . . . no
N5 N6 C47 C48 56.9(4) . . . . no
C47 N6 C28 C27 -177.7(3) . . . . no
N5 N6 C28 C29 -179.1(3) . . . . no
C47 N6 C28 C29 3.8(5) . . . . no
C28 N6 C47 C48 -126.1(3) . . . . no
N8 N7 C52 C51 59.7(6) . . . . no
N11 N10 C26 C25 176.0(3) . . . . no
N1 C1 C2 N3 -0.2(3) . . . . no
N1 C1 C2 C3 178.0(3) . . . . no
Au1 C1 C2 N3 175.4(2) . . . . no
Au1 C1 C2 C3 -6.4(5) . . . . no
C1 C2 C3 C4 106.2(4) . . . . no
N3 C2 C3 C4 -76.0(4) . . . . no
N3 C2 C3 C8 106.0(4) . . . . no
C1 C2 C3 C8 -71.9(5) . . . . no
C8 C3 C4 C9 177.8(3) . . . . no
C2 C3 C4 C5 -178.7(3) . . . . no
C2 C3 C4 C9 -0.2(5) . . . . no
C2 C3 C8 C7 179.3(3) . . . . no
C8 C3 C4 C5 -0.7(5) . . . . no
C4 C3 C8 C11 -176.9(3) . . . . no
C4 C3 C8 C7 1.2(5) . . . . no
C2 C3 C8 C11 1.1(5) . . . . no
C9 C4 C5 C6 -178.4(3) . . . . no
C3 C4 C5 C6 0.2(5) . . . . no
C4 C5 C6 C10 178.4(3) . . . . no
C4 C5 C6 C7 -0.2(5) . . . . no
C5 C6 C7 C8 0.8(5) . . . . no
C10 C6 C7 C8 -177.8(3) . . . . no
C6 C7 C8 C11 176.9(3) . . . . no
C6 C7 C8 C3 -1.3(5) . . . . no
N1 C12 C13 C14 176.9(3) . . . . no
C17 C12 C13 C14 -1.8(5) . . . . no
C13 C12 C17 C16 1.9(5) . . . . no
C13 C12 C17 C20 -176.1(3) . . . . no
N1 C12 C13 C18 -4.2(5) . . . . no
C17 C12 C13 C18 177.0(3) . . . . no
N1 C12 C17 C20 5.2(5) . . . . no
N1 C12 C17 C16 -176.8(3) . . . . no
C12 C13 C14 C15 0.5(5) . . . . no
C18 C13 C14 C15 -178.4(3) . . . . no
C13 C14 C15 C19 -180.0(4) . . . . no
C13 C14 C15 C16 0.7(5) . . . . no
C19 C15 C16 C17 -180.0(4) . . . . no
C14 C15 C16 C17 -0.6(5) . . . . no
C15 C16 C17 C20 177.4(3) . . . . no
C15 C16 C17 C12 -0.6(5) . . . . no
N3 C21 C22 C23 180.0(3) . . . . no
C21 C22 C23 C24 68.2(5) . . . . no
C22 C23 C24 C25 -177.0(3) . . . . no
C23 C24 C25 C26 177.8(3) . . . . no
C24 C25 C26 N10 -174.9(3) . . . . no
Au1 C27 C28 C29 -4.9(5) . . . . no
N4 C27 C28 N6 0.5(3) . . . . no
N4 C27 C28 C29 179.0(3) . . . . no
Au1 C27 C28 N6 176.7(2) . . . . no
N6 C28 C29 C30 -73.7(4) . . . . no
C27 C28 C29 C34 -66.6(4) . . . . no
C27 C28 C29 C30 108.2(4) . . . . no
N6 C28 C29 C34 111.5(4) . . . . no
C30 C29 C34 C37 -179.3(3) . . . . no
C30 C29 C34 C33 -1.6(5) . . . . no
C28 C29 C30 C31 -172.5(3) . . . . no
C34 C29 C30 C31 2.1(5) . . . . no
C34 C29 C30 C35 -179.0(3) . . . . no
C28 C29 C30 C35 6.4(5) . . . . no
C28 C29 C34 C33 173.2(3) . . . . no
C28 C29 C34 C37 -4.5(5) . . . . no
C29 C30 C31 C32 -0.5(5) . . . . no
C35 C30 C31 C32 -179.5(3) . . . . no
C30 C31 C32 C33 -1.6(5) . . . . no
C30 C31 C32 C36 177.2(3) . . . . no
C36 C32 C33 C34 -176.7(3) . . . . no
C31 C32 C33 C34 2.2(5) . . . . no
C32 C33 C34 C37 177.1(3) . . . . no
C32 C33 C34 C29 -0.6(5) . . . . no
N4 C38 C39 C40 -177.7(3) . . . . no
C43 C38 C39 C44 178.8(3) . . . . no
N4 C38 C43 C42 178.0(3) . . . . no
C39 C38 C43 C42 0.9(5) . . . . no
C39 C38 C43 C46 -177.9(3) . . . . no
N4 C38 C43 C46 -0.7(5) . . . . no
N4 C38 C39 C44 1.7(5) . . . . no
C43 C38 C39 C40 -0.5(5) . . . . no
C38 C39 C40 C41 -0.3(5) . . . . no
C44 C39 C40 C41 -179.7(3) . . . . no
C39 C40 C41 C45 -178.3(4) . . . . no
C39 C40 C41 C42 0.8(6) . . . . no
C40 C41 C42 C43 -0.4(6) . . . . no
C45 C41 C42 C43 178.7(4) . . . . no
C41 C42 C43 C46 178.3(3) . . . . no
C41 C42 C43 C38 -0.4(5) . . . . no
N6 C47 C48 C49 61.1(4) . . . . no
C47 C48 C49 C50 61.6(5) . . . . no
C48 C49 C50 C51 169.7(4) . . . . no
C49 C50 C51 C52 -78.1(5) . . . . no
C50 C51 C52 N7 170.7(4) . . . . no
