#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/03/2230330.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2230330
loop_
_publ_author_name
'Möhlmann, Lennart'
'Wendt, Ola F.'
'Johnson, Magnus T.'
_publ_section_title
;
 Bis(1,3-dimesitylimidazolyl)gold(I)
 2,4,8,10-tetraphenyl-1,3,5,7,9,11-hexaoxa-2,4,8,10-tetrabora-6-borataspiro[5.5]undecane
;
_journal_coeditor_code           HB5850
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m719
_journal_page_last               m720
_journal_paper_doi               10.1107/S1600536811016357
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Au (C21 H24 N2)2] (C24 H20 B5 O6)'
_chemical_formula_moiety         'C42 H48 Au N4 +, C24 H20 B5 O6 -'
_chemical_formula_sum            'C66 H68 Au B5 N4 O6'
_chemical_formula_weight         1264.26
_chemical_name_systematic
;
Bis(1,3-dimesitylimidazolyl)gold(I)
2,4,8,10-tetraphenyl-1,3,5,7,9,11-hexaoxa-2,4,8,10-tetrabora-
6-borataspiro[5.5]undecane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.810(10)
_cell_angle_beta                 112.860(10)
_cell_angle_gamma                117.650(10)
_cell_formula_units_Z            2
_cell_length_a                   15.388(2)
_cell_length_b                   15.768(2)
_cell_length_c                   16.453(2)
_cell_measurement_reflns_used    7585
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.16
_cell_measurement_theta_min      2.32
_cell_volume                     3083.1(9)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1829
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-3 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19866
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    2.440
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.912
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         10639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0797P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                7217
_reflns_number_total             10639
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5850.cif
_cod_data_source_block           global
_cod_original_cell_volume        3083.2
_cod_database_code               2230330
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.38230(3) 0.16116(2) 0.80812(2) 0.05262(14) Uani d . 1 1 . .
O O5 0.2525(4) 0.1693(4) 0.2299(3) 0.0546(13) Uani d . 1 1 . .
O O6 0.3904(4) 0.1308(4) 0.2674(4) 0.0603(14) Uani d . 1 1 . .
N N2 0.4720(5) 0.2319(4) 1.0153(4) 0.0499(15) Uani d . 1 1 . .
O O2 0.7074(4) 0.3338(4) 0.4622(4) 0.0607(14) Uani d . 1 1 . .
O O3 0.5298(4) 0.2002(4) 0.4263(4) 0.0581(13) Uani d . 1 1 . .
O O4 0.4233(4) 0.2732(4) 0.3694(4) 0.0710(17) Uani d . 1 1 . .
C C1 0.3848(6) 0.1842(5) 0.9295(5) 0.0443(17) Uani d . 1 1 . .
C C49 0.7431(7) 0.4448(6) 0.3638(6) 0.057(2) Uani d . 1 1 . .
O O1 0.5531(4) 0.2929(4) 0.3195(3) 0.0579(13) Uani d . 1 1 . .
N N1 0.2940(6) 0.1477(5) 0.9393(4) 0.0557(16) Uani d . 1 1 . .
C C2 0.3269(8) 0.1689(6) 1.0337(5) 0.060(2) Uani d . 1 1 . .
H H2 0.2795 0.1488 1.0598 0.072 Uiso calc R 1 1 . .
N N3 0.3280(6) 0.0399(6) 0.6263(5) 0.066(2) Uani d . 1 1 . .
C C22 0.3783(6) 0.1303(6) 0.6865(5) 0.0530(19) Uani d . 1 1 . .
C C13 0.1819(6) 0.0923(6) 0.8632(5) 0.0495(18) Uani d . 1 1 . .
C C4 0.5847(7) 0.2853(6) 1.0355(5) 0.0508(19) Uani d . 1 1 . .
N N4 0.4279(6) 0.1985(6) 0.6507(5) 0.070(2) Uani d . 1 1 . .
C C24 0.4102(7) 0.1509(8) 0.5677(6) 0.065(2) Uani d . 1 1 . .
H H24 0.4375 0.1820 0.5300 0.079 Uiso calc R 1 1 . .
C C61 0.1974(6) -0.0002(5) 0.1391(5) 0.0483(17) Uani d . 1 1 . .
C C14 0.1272(7) -0.0091(6) 0.8245(6) 0.060(2) Uani d . 1 1 . .
C C7 0.7416(8) 0.4358(7) 1.0543(7) 0.076(3) Uani d . 1 1 . .
H H7 0.7770 0.5040 1.0593 0.091 Uiso calc R 1 1 . .
B B1 0.4750(8) 0.2237(7) 0.3479(7) 0.062(3) Uani d . 1 1 . .
C C34 0.2674(7) -0.0509(7) 0.6360(5) 0.057(2) Uani d . 1 1 . .
C C3 0.4360(8) 0.2220(6) 1.0793(6) 0.061(2) Uani d . 1 1 . .
H H3 0.4809 0.2484 1.1437 0.073 Uiso calc R 1 1 . .
B B4 0.3235(7) 0.2549(7) 0.3065(6) 0.053(2) Uani d . 1 1 . .
C C55 0.2825(7) 0.3239(6) 0.3249(6) 0.058(2) Uani d . 1 1 . .
C C5 0.6320(7) 0.3859(6) 1.0311(6) 0.055(2) Uani d . 1 1 . .
C C43 0.6982(6) 0.2235(6) 0.5615(6) 0.060(2) Uani d . 1 1 . .
C C66 0.2276(7) -0.0671(6) 0.1204(5) 0.057(2) Uani d . 1 1 . .
H H66 0.3027 -0.0461 0.1522 0.069 Uiso calc R 1 1 . .
C C16 0.0202(8) -0.0594(7) 0.7499(6) 0.072(3) Uani d . 1 1 . .
H H16 -0.0189 -0.1293 0.7239 0.086 Uiso calc R 1 1 . .
C C47 0.6888(9) 0.1052(7) 0.6477(6) 0.067(2) Uani d . 1 1 . .
H H47 0.6463 0.0450 0.6561 0.081 Uiso calc R 1 1 . .
B B5 0.2866(8) 0.1053(6) 0.2154(6) 0.046(2) Uani d . 1 1 . .
B B2 0.6618(8) 0.3522(7) 0.3812(7) 0.056(2) Uani d . 1 1 . .
C C35 0.1545(8) -0.0956(8) 0.6019(6) 0.068(2) Uani d . 1 1 . .
C C48 0.6397(8) 0.1359(7) 0.5772(6) 0.071(3) Uani d . 1 1 . .
H H48 0.5626 0.0949 0.5383 0.085 Uiso calc R 1 1 . .
B B3 0.6399(8) 0.2525(6) 0.4792(6) 0.049(2) Uani d . 1 1 . .
C C25 0.4923(9) 0.3063(6) 0.6965(6) 0.066(2) Uani d . 1 1 . .
C C20 0.1354(8) 0.1461(7) 0.8298(6) 0.067(2) Uani d . 1 1 . .
C C62 0.0859(7) -0.0347(7) 0.0891(6) 0.072(2) Uani d . 1 1 . .
H H62 0.0621 0.0077 0.0993 0.086 Uiso calc R 1 1 . .
C C19 0.0285(8) 0.0937(9) 0.7512(7) 0.081(3) Uani d . 1 1 . .
H H19 -0.0029 0.1291 0.7245 0.097 Uiso calc R 1 1 . .
C C10 0.7521(9) 0.2952(8) 1.0674(7) 0.087(3) Uani d . 1 1 . .
H H10 0.7925 0.2644 1.0788 0.104 Uiso calc R 1 1 . .
C C60 0.1821(8) 0.3076(7) 0.2628(7) 0.077(3) Uani d . 1 1 . .
H H60 0.1347 0.2516 0.2090 0.092 Uiso calc R 1 1 . .
C C38 0.1547(9) -0.2332(8) 0.6637(7) 0.083(3) Uani d . 1 1 . .
C C64 0.0418(10) -0.1930(7) 0.0096(7) 0.088(3) Uani d . 1 1 . .
H H64 -0.0105 -0.2577 -0.0335 0.106 Uiso calc R 1 1 . .
C C17 -0.0299(8) -0.0094(8) 0.7135(6) 0.076(3) Uani d . 1 1 . .
C C11 0.6429(8) 0.2401(7) 1.0479(6) 0.073(3) Uani d . 1 1 . .
C C26 0.6032(10) 0.3520(8) 0.7661(8) 0.100(4) Uani d . 1 1 . .
C C56 0.3499(8) 0.4098(7) 0.3988(7) 0.087(3) Uani d . 1 1 . .
H H56 0.4212 0.4255 0.4399 0.104 Uiso calc R 1 1 . .
C C40 0.2671(9) -0.1834(8) 0.6961(7) 0.080(3) Uani d . 1 1 . .
H H40 0.3049 -0.2128 0.7261 0.096 Uiso calc R 1 1 . .
C C46 0.7995(11) 0.1648(10) 0.7031(8) 0.094(3) Uani d . 1 1 . .
H H46 0.8330 0.1424 0.7487 0.113 Uiso calc R 1 1 . .
C C50 0.7072(9) 0.4704(8) 0.2884(7) 0.087(3) Uani d . 1 1 . .
H H50 0.6320 0.4294 0.2435 0.104 Uiso calc R 1 1 . .
C C8 0.8040(8) 0.3937(8) 1.0708(7) 0.077(3) Uani d . 1 1 . .
C C53 0.9260(9) 0.5923(8) 0.4124(8) 0.091(3) Uani d . 1 1 . .
H H53 1.0022 0.6327 0.4551 0.110 Uiso calc R 1 1 . .
C C54 0.8563(8) 0.5067(7) 0.4283(8) 0.087(3) Uani d . 1 1 . .
H H54 0.8858 0.4916 0.4819 0.105 Uiso calc R 1 1 . .
C C41 0.3257(7) -0.0942(7) 0.6868(6) 0.074(3) Uani d . 1 1 . .
C C15 0.1828(9) -0.0663(7) 0.8671(7) 0.087(3) Uani d . 1 1 . .
H H15A 0.2378 -0.0563 0.8484 0.130 Uiso calc R 1 1 . .
H H15B 0.1266 -0.1372 0.8455 0.130 Uiso calc R 1 1 . .
H H15C 0.2185 -0.0410 0.9339 0.130 Uiso calc R 1 1 . .
C C45 0.8633(10) 0.2509(12) 0.6984(8) 0.111(4) Uani d . 1 1 . .
H H45 0.9394 0.2912 0.7411 0.134 Uiso calc R 1 1 . .
C C37 0.1021(8) -0.1886(9) 0.6225(7) 0.095(4) Uani d . 1 1 . .
H H37 0.0267 -0.2191 0.6059 0.114 Uiso calc R 1 1 . .
C C65 0.1522(10) -0.1616(7) 0.0577(7) 0.083(3) Uani d . 1 1 . .
H H65 0.1753 -0.2046 0.0476 0.099 Uiso calc R 1 1 . .
C C44 0.8110(8) 0.2829(8) 0.6232(7) 0.080(3) Uani d . 1 1 . .
H H44 0.8549 0.3443 0.6171 0.096 Uiso calc R 1 1 . .
C C63 0.0079(8) -0.1300(7) 0.0244(7) 0.088(3) Uani d . 1 1 . .
H H63 -0.0671 -0.1511 -0.0089 0.105 Uiso calc R 1 1 . .
C C42 0.4486(8) -0.0419(8) 0.7250(8) 0.103(4) Uani d . 1 1 . .
H H42A 0.4857 0.0169 0.7774 0.155 Uiso calc R 1 1 . .
H H42B 0.4677 -0.0218 0.6778 0.155 Uiso calc R 1 1 . .
H H42C 0.4720 -0.0868 0.7445 0.155 Uiso calc R 1 1 . .
C C32 0.4382(11) 0.3563(8) 0.6753(7) 0.088(3) Uani d . 1 1 . .
C C18 -0.1442(8) -0.0652(10) 0.6316(7) 0.113(4) Uani d . 1 1 . .
H H18A -0.1455 -0.1023 0.5814 0.170 Uiso calc R 1 1 . .
H H18B -0.1640 -0.0181 0.6124 0.170 Uiso calc R 1 1 . .
H H18C -0.1970 -0.1115 0.6482 0.170 Uiso calc R 1 1 . .
C C6 0.5682(8) 0.4327(7) 1.0191(7) 0.079(3) Uani d . 1 1 . .
H H6A 0.6088 0.4923 1.0718 0.119 Uiso calc R 1 1 . .
H H6B 0.4971 0.3860 1.0143 0.119 Uiso calc R 1 1 . .
H H6C 0.5565 0.4510 0.9634 0.119 Uiso calc R 1 1 . .
C C28 0.6574(10) 0.4549(9) 0.8149(9) 0.122(5) Uani d . 1 1 . .
H H28 0.7316 0.4901 0.8620 0.146 Uiso calc R 1 1 . .
C C57 0.3193(11) 0.4744(9) 0.4165(9) 0.108(4) Uani d . 1 1 . .
H H57 0.3658 0.5290 0.4714 0.129 Uiso calc R 1 1 . .
C C39 0.0928(10) -0.3329(8) 0.6825(9) 0.110(4) Uani d . 1 1 . .
H H39A 0.0663 -0.3221 0.7239 0.165 Uiso calc R 1 1 . .
H H39B 0.1435 -0.3542 0.7105 0.165 Uiso calc R 1 1 . .
H H39C 0.0304 -0.3843 0.6247 0.165 Uiso calc R 1 1 . .
C C9 0.9243(9) 0.4502(11) 1.0940(10) 0.127(5) Uani d . 1 1 . .
H H9A 0.9701 0.4943 1.1574 0.190 Uiso calc R 1 1 . .
H H9B 0.9344 0.4894 1.0531 0.190 Uiso calc R 1 1 . .
H H9C 0.9457 0.4030 1.0863 0.190 Uiso calc R 1 1 . .
C C33 0.3176(12) 0.3032(11) 0.6007(9) 0.138(5) Uani d . 1 1 . .
H H33A 0.3132 0.3318 0.5511 0.207 Uiso calc R 1 1 . .
H H33B 0.2748 0.3114 0.6266 0.207 Uiso calc R 1 1 . .
H H33C 0.2880 0.2325 0.5767 0.207 Uiso calc R 1 1 . .
C C58 0.2200(11) 0.4581(10) 0.3530(11) 0.121(5) Uani d . 1 1 . .
H H58 0.2004 0.5047 0.3606 0.145 Uiso calc R 1 1 . .
C C21 0.1984(10) 0.2590(8) 0.8708(9) 0.111(4) Uani d . 1 1 . .
H H21A 0.2570 0.2806 0.9333 0.167 Uiso calc R 1 1 . .
H H21B 0.1480 0.2782 0.8716 0.167 Uiso calc R 1 1 . .
H H21C 0.2306 0.2904 0.8336 0.167 Uiso calc R 1 1 . .
C C59 0.1498(10) 0.3724(9) 0.2782(9) 0.102(4) Uani d . 1 1 . .
H H59 0.0789 0.3575 0.2369 0.122 Uiso calc R 1 1 . .
C C12 0.5882(9) 0.1295(7) 1.0455(8) 0.108(4) Uani d . 1 1 . .
H H12A 0.5485 0.1187 1.0803 0.162 Uiso calc R 1 1 . .
H H12B 0.6451 0.1148 1.0726 0.162 Uiso calc R 1 1 . .
H H12C 0.5367 0.0858 0.9821 0.162 Uiso calc R 1 1 . .
C C51 0.7768(11) 0.5559(9) 0.2732(9) 0.120(4) Uani d . 1 1 . .
H H51 0.7487 0.5710 0.2192 0.144 Uiso calc R 1 1 . .
C C27 0.6588(10) 0.2926(10) 0.7902(9) 0.119(4) Uani d . 1 1 . .
H H27A 0.7196 0.3178 0.7763 0.179 Uiso calc R 1 1 . .
H H27B 0.6049 0.2223 0.7542 0.179 Uiso calc R 1 1 . .
H H27C 0.6871 0.3001 0.8554 0.179 Uiso calc R 1 1 . .
C C31 0.4970(14) 0.4580(11) 0.7261(10) 0.116(4) Uani d . 1 1 . .
H H31 0.4623 0.4940 0.7123 0.140 Uiso calc R 1 1 . .
C C52 0.8854(11) 0.6160(8) 0.3386(9) 0.109(4) Uani d . 1 1 . .
H H52 0.9321 0.6750 0.3311 0.131 Uiso calc R 1 1 . .
C C29 0.6011(16) 0.5039(10) 0.7935(10) 0.108(4) Uani d . 1 1 . .
C C30 0.6642(14) 0.6165(8) 0.8543(11) 0.165(8) Uani d . 1 1 . .
H H30A 0.7294 0.6569 0.8481 0.247 Uiso calc R 1 1 . .
H H30B 0.6865 0.6206 0.9185 0.247 Uiso calc R 1 1 . .
H H30C 0.6153 0.6409 0.8338 0.247 Uiso calc R 1 1 . .
C C36 0.0911(9) -0.0539(10) 0.5597(9) 0.114(4) Uani d . 1 1 . .
H H36A 0.1198 0.0093 0.6029 0.172 Uiso calc R 1 1 . .
H H36B 0.0140 -0.0999 0.5427 0.172 Uiso calc R 1 1 . .
H H36C 0.0965 -0.0427 0.5049 0.172 Uiso calc R 1 1 . .
C C23 0.3475(7) 0.0527(8) 0.5503(6) 0.074(3) Uani d . 1 1 . .
H H23 0.3213 0.0017 0.4979 0.089 Uiso calc R 1 1 . .
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'
B B 0.0013 0.0007 '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'
Au Au -2.0133 8.8022 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Au1 C22 . . 176.8(3) y
B4 O5 B5 . . 119.4(6) ?
B5 O6 B1 . . 123.6(6) ?
C1 N2 C3 . . 110.2(7) ?
C1 N2 C4 . . 124.3(6) ?
C3 N2 C4 . . 125.5(6) ?
B3 O2 B2 . . 119.1(7) ?
B3 O3 B1 . . 122.7(7) ?
B4 O4 B1 . . 122.3(7) ?
N2 C1 N1 . . 106.3(6) ?
N2 C1 Au1 . . 129.3(6) ?
N1 C1 Au1 . . 124.3(5) ?
C50 C49 C54 . . 116.7(9) ?
C50 C49 B2 . . 122.0(8) ?
C54 C49 B2 . . 121.3(9) ?
B2 O1 B1 . . 119.5(7) ?
C1 N1 C2 . . 108.5(7) ?
C1 N1 C13 . . 124.2(6) ?
C2 N1 C13 . . 127.2(7) ?
C3 C2 N1 . . 107.6(7) ?
C3 C2 H2 . . 126.2 ?
N1 C2 H2 . . 126.2 ?
C22 N3 C34 . . 126.1(7) ?
C22 N3 C23 . . 108.7(8) ?
C34 N3 C23 . . 125.2(7) ?
N3 C22 N4 . . 106.9(7) ?
N3 C22 Au1 . . 127.4(7) ?
N4 C22 Au1 . . 125.7(6) ?
C20 C13 C14 . . 122.3(8) ?
C20 C13 N1 . . 117.4(7) ?
C14 C13 N1 . . 120.2(7) ?
C11 C4 N2 . . 121.6(8) ?
C11 C4 C5 . . 120.4(8) ?
N2 C4 C5 . . 117.5(6) ?
C22 N4 C24 . . 109.9(7) ?
C22 N4 C25 . . 123.5(7) ?
C24 N4 C25 . . 126.6(8) ?
C23 C24 N4 . . 107.8(8) ?
C23 C24 H24 . . 126.1 ?
N4 C24 H24 . . 126.1 ?
C62 C61 C66 . . 116.1(7) ?
C62 C61 B5 . . 123.3(7) ?
C66 C61 B5 . . 120.6(7) ?
C16 C14 C13 . . 118.4(8) ?
C16 C14 C15 . . 121.6(8) ?
C13 C14 C15 . . 119.9(8) ?
C5 C7 C8 . . 124.8(9) ?
C5 C7 H7 . . 117.6 ?
C8 C7 H7 . . 117.6 ?
O3 B1 O4 . . 110.9(8) ?
O3 B1 O6 . . 109.8(7) ?
O4 B1 O6 . . 110.4(6) ?
O3 B1 O1 . . 112.2(7) ?
O4 B1 O1 . . 106.7(7) ?
O6 B1 O1 . . 106.7(7) ?
C35 C34 N3 . . 119.8(8) ?
C35 C34 C41 . . 121.7(9) ?
N3 C34 C41 . . 118.5(8) ?
C2 C3 N2 . . 107.3(7) ?
C2 C3 H3 . . 126.4 ?
N2 C3 H3 . . 126.4 ?
O4 B4 O5 . . 120.1(7) ?
O4 B4 C55 . . 120.5(7) ?
O5 B4 C55 . . 119.2(7) ?
C56 C55 C60 . . 116.2(8) ?
C56 C55 B4 . . 121.4(8) ?
C60 C55 B4 . . 122.0(7) ?
C7 C5 C6 . . 124.4(8) ?
C7 C5 C4 . . 115.6(7) ?
C6 C5 C4 . . 119.1(8) ?
C44 C43 C48 . . 115.7(9) ?
C44 C43 B3 . . 122.7(8) ?
C48 C43 B3 . . 121.6(8) ?
C65 C66 C61 . . 122.8(8) ?
C65 C66 H66 . . 118.6 ?
C61 C66 H66 . . 118.6 ?
C14 C16 C17 . . 121.7(9) ?
C14 C16 H16 . . 119.2 ?
C17 C16 H16 . . 119.2 ?
C46 C47 C48 . . 117.6(10) ?
C46 C47 H47 . . 121.2 ?
C48 C47 H47 . . 121.2 ?
O6 B5 O5 . . 120.9(7) ?
O6 B5 C61 . . 120.8(7) ?
O5 B5 C61 . . 118.2(7) ?
O1 B2 O2 . . 121.5(8) ?
O1 B2 C49 . . 121.4(8) ?
O2 B2 C49 . . 117.1(7) ?
C34 C35 C36 . . 126.0(10) ?
C34 C35 C37 . . 113.9(8) ?
C36 C35 C37 . . 119.7(9) ?
C43 C48 C47 . . 123.6(9) ?
C43 C48 H48 . . 118.2 ?
C47 C48 H48 . . 118.2 ?
O3 B3 O2 . . 121.0(8) ?
O3 B3 C43 . . 122.0(8) ?
O2 B3 C43 . . 116.9(7) ?
C32 C25 C26 . . 123.6(10) ?
C32 C25 N4 . . 118.0(10) ?
C26 C25 N4 . . 118.2(9) ?
C13 C20 C19 . . 118.1(8) ?
C13 C20 C21 . . 121.9(9) ?
C19 C20 C21 . . 119.9(9) ?
C61 C62 C63 . . 122.2(8) ?
C61 C62 H62 . . 118.9 ?
C63 C62 H62 . . 118.9 ?
C17 C19 C20 . . 120.3(9) ?
C17 C19 H19 . . 119.8 ?
C20 C19 H19 . . 119.8 ?
C11 C10 C8 . . 122.5(9) ?
C11 C10 H10 . . 118.8 ?
C8 C10 H10 . . 118.8 ?
C55 C60 C59 . . 121.2(9) ?
C55 C60 H60 . . 119.4 ?
C59 C60 H60 . . 119.4 ?
C37 C38 C40 . . 117.6(11) ?
C37 C38 C39 . . 121.6(11) ?
C40 C38 C39 . . 120.5(11) ?
C63 C64 C65 . . 120.4(9) ?
C63 C64 H64 . . 119.8 ?
C65 C64 H64 . . 119.8 ?
C19 C17 C16 . . 119.0(9) ?
C19 C17 C18 . . 120.4(10) ?
C16 C17 C18 . . 120.5(10) ?
C4 C11 C10 . . 119.3(9) ?
C4 C11 C12 . . 119.9(9) ?
C10 C11 C12 . . 120.6(8) ?
C25 C26 C28 . . 115.3(12) ?
C25 C26 C27 . . 121.9(10) ?
C28 C26 C27 . . 122.7(12) ?
C55 C56 C57 . . 123.7(10) ?
C55 C56 H56 . . 118.2 ?
C57 C56 H56 . . 118.2 ?
C41 C40 C38 . . 123.1(10) ?
C41 C40 H40 . . 118.5 ?
C38 C40 H40 . . 118.5 ?
C45 C46 C47 . . 124.9(11) ?
C45 C46 H46 . . 117.5 ?
C47 C46 H46 . . 117.5 ?
C49 C50 C51 . . 123.3(10) ?
C49 C50 H50 . . 118.4 ?
C51 C50 H50 . . 118.4 ?
C10 C8 C7 . . 116.7(9) ?
C10 C8 C9 . . 119.7(10) ?
C7 C8 C9 . . 123.6(11) ?
C52 C53 C54 . . 120.9(11) ?
C52 C53 H53 . . 119.5 ?
C54 C53 H53 . . 119.5 ?
C49 C54 C53 . . 119.8(11) ?
C49 C54 H54 . . 120.1 ?
C53 C54 H54 . . 120.1 ?
C40 C41 C34 . . 118.9(9) ?
C40 C41 C42 . . 121.1(10) ?
C34 C41 C42 . . 120.0(10) ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C46 C45 C44 . . 117.2(11) ?
C46 C45 H45 . . 121.4 ?
C44 C45 H45 . . 121.4 ?
C38 C37 C35 . . 124.5(10) ?
C38 C37 H37 . . 117.7 ?
C35 C37 H37 . . 117.7 ?
C64 C65 C66 . . 119.2(9) ?
C64 C65 H65 . . 120.4 ?
C66 C65 H65 . . 120.4 ?
C43 C44 C45 . . 120.8(10) ?
C43 C44 H44 . . 119.6 ?
C45 C44 H44 . . 119.6 ?
C64 C63 C62 . . 119.3(9) ?
C64 C63 H63 . . 120.3 ?
C62 C63 H63 . . 120.3 ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C25 C32 C31 . . 118.1(12) ?
C25 C32 C33 . . 121.6(10) ?
C31 C32 C33 . . 120.3(12) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C29 C28 C26 . . 120.4(13) ?
C29 C28 H28 . . 119.8 ?
C26 C28 H28 . . 119.8 ?
C58 C57 C56 . . 119.1(11) ?
C58 C57 H57 . . 120.4 ?
C56 C57 H57 . . 120.4 ?
C38 C39 H39A . . 109.5 ?
C38 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C38 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C32 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C32 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C59 C58 C57 . . 118.6(10) ?
C59 C58 H58 . . 120.7 ?
C57 C58 H58 . . 120.7 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C58 C59 C60 . . 120.8(10) ?
C58 C59 H59 . . 119.6 ?
C60 C59 H59 . . 119.6 ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C52 C51 C50 . . 118.5(11) ?
C52 C51 H51 . . 120.8 ?
C50 C51 H51 . . 120.8 ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C29 C31 C32 . . 120.6(13) ?
C29 C31 H31 . . 119.7 ?
C32 C31 H31 . . 119.7 ?
C53 C52 C51 . . 120.8(10) ?
C53 C52 H52 . . 119.6 ?
C51 C52 H52 . . 119.6 ?
C31 C29 C28 . . 122.0(13) ?
C31 C29 C30 . . 120.3(15) ?
C28 C29 C30 . . 117.7(16) ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C35 C36 H36A . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C35 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C24 C23 N3 . . 106.6(7) ?
C24 C23 H23 . . 126.7 ?
N3 C23 H23 . . 126.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C1 . 1.982(7) y
Au1 C22 . 1.990(8) y
O5 B4 . 1.370(10) ?
O5 B5 . 1.378(9) ?
O6 B5 . 1.315(10) ?
O6 B1 . 1.470(10) ?
N2 C1 . 1.331(9) ?
N2 C3 . 1.356(10) ?
N2 C4 . 1.407(10) ?
O2 B3 . 1.360(10) ?
O2 B2 . 1.371(11) ?
O3 B3 . 1.321(10) ?
O3 B1 . 1.427(12) ?
O4 B4 . 1.348(10) ?
O4 B1 . 1.453(10) ?
C1 N1 . 1.324(9) ?
C49 C50 . 1.329(12) ?
C49 C54 . 1.387(12) ?
C49 B2 . 1.560(13) ?
O1 B2 . 1.331(10) ?
O1 B1 . 1.470(12) ?
N1 C2 . 1.388(9) ?
N1 C13 . 1.430(10) ?
C2 C3 . 1.302(11) ?
C2 H2 . 0.9300 ?
N3 C22 . 1.324(9) ?
N3 C34 . 1.365(11) ?
N3 C23 . 1.404(11) ?
C22 N4 . 1.334(11) ?
C13 C20 . 1.368(11) ?
C13 C14 . 1.354(10) ?
C4 C11 . 1.352(10) ?
C4 C5 . 1.428(11) ?
N4 C24 . 1.361(10) ?
N4 C25 . 1.443(11) ?
C24 C23 . 1.317(12) ?
C24 H24 . 0.9300 ?
C61 C62 . 1.372(11) ?
C61 C66 . 1.390(10) ?
C61 B5 . 1.555(11) ?
C14 C16 . 1.379(12) ?
C14 C15 . 1.547(12) ?
C7 C5 . 1.352(12) ?
C7 C8 . 1.363(13) ?
C7 H7 . 0.9300 ?
C34 C35 . 1.366(11) ?
C34 C41 . 1.432(12) ?
C3 H3 . 0.9300 ?
B4 C55 . 1.551(11) ?
C55 C56 . 1.352(11) ?
C55 C60 . 1.364(12) ?
C5 C6 . 1.446(11) ?
C43 C44 . 1.372(11) ?
C43 C48 . 1.367(12) ?
C43 B3 . 1.546(12) ?
C66 C65 . 1.356(11) ?
C66 H66 . 0.9300 ?
C16 C17 . 1.363(13) ?
C16 H16 . 0.9300 ?
C47 C46 . 1.334(14) ?
C47 C48 . 1.380(12) ?
C47 H47 . 0.9300 ?
C35 C36 . 1.420(14) ?
C35 C37 . 1.453(15) ?
C48 H48 . 0.9300 ?
C25 C32 . 1.365(13) ?
C25 C26 . 1.395(14) ?
C20 C19 . 1.403(13) ?
C20 C21 . 1.501(13) ?
C62 C63 . 1.378(12) ?
C62 H62 . 0.9300 ?
C19 C17 . 1.370(13) ?
C19 H19 . 0.9300 ?
C10 C11 . 1.363(13) ?
C10 C8 . 1.361(14) ?
C10 H10 . 0.9300 ?
C60 C59 . 1.372(12) ?
C60 H60 . 0.9300 ?
C38 C37 . 1.338(14) ?
C38 C40 . 1.359(13) ?
C38 C39 . 1.547(15) ?
C64 C63 . 1.363(13) ?
C64 C65 . 1.366(14) ?
C64 H64 . 0.9300 ?
C17 C18 . 1.486(13) ?
C11 C12 . 1.533(13) ?
C26 C28 . 1.407(15) ?
C26 C27 . 1.519(16) ?
C56 C57 . 1.358(13) ?
C56 H56 . 0.9300 ?
C40 C41 . 1.334(14) ?
C40 H40 . 0.9300 ?
C46 C45 . 1.285(16) ?
C46 H46 . 0.9300 ?
C50 C51 . 1.397(14) ?
C50 H50 . 0.9300 ?
C8 C9 . 1.493(14) ?
C53 C52 . 1.307(15) ?
C53 C54 . 1.406(14) ?
C53 H53 . 0.9300 ?
C54 H54 . 0.9300 ?
C41 C42 . 1.480(12) ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
C45 C44 . 1.463(14) ?
C45 H45 . 0.9300 ?
C37 H37 . 0.9300 ?
C65 H65 . 0.9300 ?
C44 H44 . 0.9300 ?
C63 H63 . 0.9300 ?
C42 H42A . 0.9600 ?
C42 H42B . 0.9600 ?
C42 H42C . 0.9600 ?
C32 C31 . 1.390(16) ?
C32 C33 . 1.506(16) ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C6 H6A . 0.9600 ?
C6 H6B . 0.9600 ?
C6 H6C . 0.9600 ?
C28 C29 . 1.378(18) ?
C28 H28 . 0.9300 ?
C57 C58 . 1.358(16) ?
C57 H57 . 0.9300 ?
C39 H39A . 0.9600 ?
C39 H39B . 0.9600 ?
C39 H39C . 0.9600 ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C33 H33A . 0.9600 ?
C33 H33B . 0.9600 ?
C33 H33C . 0.9600 ?
C58 C59 . 1.356(15) ?
C58 H58 . 0.9300 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C59 H59 . 0.9300 ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C51 C52 . 1.345(16) ?
C51 H51 . 0.9300 ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
C31 C29 . 1.315(18) ?
C31 H31 . 0.9300 ?
C52 H52 . 0.9300 ?
C29 C30 . 1.563(16) ?
C30 H30A . 0.9600 ?
C30 H30B . 0.9600 ?
C30 H30C . 0.9600 ?
C36 H36A . 0.9600 ?
C36 H36B . 0.9600 ?
C36 H36C . 0.9600 ?
C23 H23 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C3 H3 O1 1_556 0.93 2.56 3.460(10) 164
C18 H18C O5 2_556 0.96 2.55 3.421(14) 151
C24 H24 O3 . 0.93 2.57 3.421(13) 153
C42 H42C O6 2_656 0.96 2.58 3.336(16) 136
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 N2 C1 N1 . . . . 2.4(8) ?
C4 N2 C1 N1 . . . . -177.0(6) ?
C3 N2 C1 Au1 . . . . -174.1(5) ?
C4 N2 C1 Au1 . . . . 6.4(10) ?
C22 Au1 C1 N2 . . . . 96(5) ?
C22 Au1 C1 N1 . . . . -80(6) ?
N2 C1 N1 C2 . . . . -3.5(8) ?
Au1 C1 N1 C2 . . . . 173.3(5) ?
N2 C1 N1 C13 . . . . 179.0(6) ?
Au1 C1 N1 C13 . . . . -4.2(10) ?
C1 N1 C2 C3 . . . . 3.4(9) ?
C13 N1 C2 C3 . . . . -179.2(7) ?
C34 N3 C22 N4 . . . . 180.0(7) ?
C23 N3 C22 N4 . . . . 0.2(9) ?
C34 N3 C22 Au1 . . . . 0.6(12) ?
C23 N3 C22 Au1 . . . . -179.1(6) ?
C1 Au1 C22 N3 . . . . 24(6) ?
C1 Au1 C22 N4 . . . . -155(5) ?
C1 N1 C13 C20 . . . . -90.9(9) ?
C2 N1 C13 C20 . . . . 92.1(10) ?
C1 N1 C13 C14 . . . . 86.5(10) ?
C2 N1 C13 C14 . . . . -90.5(9) ?
C1 N2 C4 C11 . . . . -91.3(9) ?
C3 N2 C4 C11 . . . . 89.4(10) ?
C1 N2 C4 C5 . . . . 81.2(9) ?
C3 N2 C4 C5 . . . . -98.1(9) ?
N3 C22 N4 C24 . . . . -0.9(9) ?
Au1 C22 N4 C24 . . . . 178.4(5) ?
N3 C22 N4 C25 . . . . -179.6(8) ?
Au1 C22 N4 C25 . . . . -0.2(12) ?
C22 N4 C24 C23 . . . . 1.3(10) ?
C25 N4 C24 C23 . . . . 179.9(9) ?
C20 C13 C14 C16 . . . . -1.3(12) ?
N1 C13 C14 C16 . . . . -178.6(7) ?
C20 C13 C14 C15 . . . . -178.3(9) ?
N1 C13 C14 C15 . . . . 4.4(12) ?
B3 O3 B1 O4 . . . . -104.5(8) ?
B3 O3 B1 O6 . . . . 133.2(7) ?
B3 O3 B1 O1 . . . . 14.7(10) ?
B4 O4 B1 O3 . . . . -142.2(8) ?
B4 O4 B1 O6 . . . . -20.3(12) ?
B4 O4 B1 O1 . . . . 95.3(9) ?
B5 O6 B1 O3 . . . . 131.3(7) ?
B5 O6 B1 O4 . . . . 8.7(12) ?
B5 O6 B1 O1 . . . . -106.8(8) ?
B2 O1 B1 O3 . . . . -23.1(10) ?
B2 O1 B1 O4 . . . . 98.6(8) ?
B2 O1 B1 O6 . . . . -143.4(7) ?
C22 N3 C34 C35 . . . . 90.5(10) ?
C23 N3 C34 C35 . . . . -89.7(10) ?
C22 N3 C34 C41 . . . . -86.1(10) ?
C23 N3 C34 C41 . . . . 93.7(10) ?
N1 C2 C3 N2 . . . . -1.8(9) ?
C1 N2 C3 C2 . . . . -0.3(9) ?
C4 N2 C3 C2 . . . . 179.1(7) ?
B1 O4 B4 O5 . . . . 18.6(13) ?
B1 O4 B4 C55 . . . . -167.8(8) ?
B5 O5 B4 O4 . . . . -3.4(12) ?
B5 O5 B4 C55 . . . . -177.1(7) ?
O4 B4 C55 C56 . . . . 7.2(14) ?
O5 B4 C55 C56 . . . . -179.1(9) ?
O4 B4 C55 C60 . . . . 179.9(9) ?
O5 B4 C55 C60 . . . . -6.4(13) ?
C8 C7 C5 C6 . . . . 176.1(9) ?
C8 C7 C5 C4 . . . . 7.4(14) ?
C11 C4 C5 C7 . . . . -9.7(11) ?
N2 C4 C5 C7 . . . . 177.7(7) ?
C11 C4 C5 C6 . . . . -179.1(8) ?
N2 C4 C5 C6 . . . . 8.3(11) ?
C62 C61 C66 C65 . . . . -0.9(12) ?
B5 C61 C66 C65 . . . . 176.9(8) ?
C13 C14 C16 C17 . . . . 1.7(13) ?
C15 C14 C16 C17 . . . . 178.6(9) ?
B1 O6 B5 O5 . . . . 4.7(12) ?
B1 O6 B5 C61 . . . . -172.2(8) ?
B4 O5 B5 O6 . . . . -8.1(11) ?
B4 O5 B5 C61 . . . . 168.8(7) ?
C62 C61 B5 O6 . . . . 173.4(8) ?
C66 C61 B5 O6 . . . . -4.2(11) ?
C62 C61 B5 O5 . . . . -3.5(11) ?
C66 C61 B5 O5 . . . . 178.8(7) ?
B1 O1 B2 O2 . . . . 16.4(11) ?
B1 O1 B2 C49 . . . . -164.3(7) ?
B3 O2 B2 O1 . . . . 0.7(11) ?
B3 O2 B2 C49 . . . . -178.6(6) ?
C50 C49 B2 O1 . . . . 2.0(13) ?
C54 C49 B2 O1 . . . . 179.7(8) ?
C50 C49 B2 O2 . . . . -178.7(8) ?
C54 C49 B2 O2 . . . . -0.9(12) ?
N3 C34 C35 C36 . . . . -3.6(14) ?
C41 C34 C35 C36 . . . . 172.9(9) ?
N3 C34 C35 C37 . . . . -176.2(7) ?
C41 C34 C35 C37 . . . . 0.3(12) ?
C44 C43 C48 C47 . . . . -2.3(12) ?
B3 C43 C48 C47 . . . . 177.6(7) ?
C46 C47 C48 C43 . . . . 0.1(13) ?
B1 O3 B3 O2 . . . . 1.1(11) ?
B1 O3 B3 C43 . . . . -177.6(7) ?
B2 O2 B3 O3 . . . . -9.8(11) ?
B2 O2 B3 C43 . . . . 168.9(7) ?
C44 C43 B3 O3 . . . . -172.8(8) ?
C48 C43 B3 O3 . . . . 7.3(11) ?
C44 C43 B3 O2 . . . . 8.5(11) ?
C48 C43 B3 O2 . . . . -171.4(7) ?
C22 N4 C25 C32 . . . . -92.8(10) ?
C24 N4 C25 C32 . . . . 88.7(10) ?
C22 N4 C25 C26 . . . . 81.4(10) ?
C24 N4 C25 C26 . . . . -97.1(11) ?
C14 C13 C20 C19 . . . . -1.6(13) ?
N1 C13 C20 C19 . . . . 175.7(8) ?
C14 C13 C20 C21 . . . . -177.5(9) ?
N1 C13 C20 C21 . . . . -0.2(13) ?
C66 C61 C62 C63 . . . . 0.2(14) ?
B5 C61 C62 C63 . . . . -177.5(9) ?
C13 C20 C19 C17 . . . . 4.3(14) ?
C21 C20 C19 C17 . . . . -179.7(10) ?
C56 C55 C60 C59 . . . . -3.7(15) ?
B4 C55 C60 C59 . . . . -176.7(10) ?
C20 C19 C17 C16 . . . . -4.0(15) ?
C20 C19 C17 C18 . . . . 178.5(9) ?
C14 C16 C17 C19 . . . . 0.9(14) ?
C14 C16 C17 C18 . . . . 178.4(9) ?
N2 C4 C11 C10 . . . . -180.0(8) ?
C5 C4 C11 C10 . . . . 7.8(13) ?
N2 C4 C11 C12 . . . . -3.4(12) ?
C5 C4 C11 C12 . . . . -175.7(8) ?
C8 C10 C11 C4 . . . . -3.1(15) ?
C8 C10 C11 C12 . . . . -179.6(10) ?
C32 C25 C26 C28 . . . . 0.5(15) ?
N4 C25 C26 C28 . . . . -173.3(9) ?
C32 C25 C26 C27 . . . . 177.4(10) ?
N4 C25 C26 C27 . . . . 3.6(15) ?
C60 C55 C56 C57 . . . . 4.8(16) ?
B4 C55 C56 C57 . . . . 177.9(11) ?
C37 C38 C40 C41 . . . . -1.4(14) ?
C39 C38 C40 C41 . . . . -175.9(9) ?
C48 C47 C46 C45 . . . . 3.1(17) ?
C54 C49 C50 C51 . . . . -1.3(16) ?
B2 C49 C50 C51 . . . . 176.6(10) ?
C11 C10 C8 C7 . . . . 0.5(15) ?
C11 C10 C8 C9 . . . . 179.1(10) ?
C5 C7 C8 C10 . . . . -3.0(15) ?
C5 C7 C8 C9 . . . . 178.4(10) ?
C50 C49 C54 C53 . . . . 0.9(14) ?
B2 C49 C54 C53 . . . . -177.0(9) ?
C52 C53 C54 C49 . . . . 1.6(17) ?
C38 C40 C41 C34 . . . . -3.5(14) ?
C38 C40 C41 C42 . . . . 178.7(9) ?
C35 C34 C41 C40 . . . . 4.0(12) ?
N3 C34 C41 C40 . . . . -179.5(7) ?
C35 C34 C41 C42 . . . . -178.2(8) ?
N3 C34 C41 C42 . . . . -1.7(11) ?
C47 C46 C45 C44 . . . . -3.5(19) ?
C40 C38 C37 C35 . . . . 6.3(15) ?
C39 C38 C37 C35 . . . . -179.3(9) ?
C34 C35 C37 C38 . . . . -5.6(14) ?
C36 C35 C37 C38 . . . . -178.7(10) ?
C63 C64 C65 C66 . . . . 0.0(16) ?
C61 C66 C65 C64 . . . . 0.8(14) ?
C48 C43 C44 C45 . . . . 1.8(14) ?
B3 C43 C44 C45 . . . . -178.1(9) ?
C46 C45 C44 C43 . . . . 1.0(17) ?
C65 C64 C63 C62 . . . . -0.7(17) ?
C61 C62 C63 C64 . . . . 0.6(16) ?
C26 C25 C32 C31 . . . . -0.2(15) ?
N4 C25 C32 C31 . . . . 173.6(9) ?
C26 C25 C32 C33 . . . . -178.9(11) ?
N4 C25 C32 C33 . . . . -5.1(15) ?
C25 C26 C28 C29 . . . . 0.4(17) ?
C27 C26 C28 C29 . . . . -176.5(11) ?
C55 C56 C57 C58 . . . . -6(2) ?
C56 C57 C58 C59 . . . . 6(2) ?
C57 C58 C59 C60 . . . . -5(2) ?
C55 C60 C59 C58 . . . . 4.1(19) ?
C49 C50 C51 C52 . . . . -1(2) ?
C25 C32 C31 C29 . . . . -1.0(19) ?
C33 C32 C31 C29 . . . . 177.7(13) ?
C54 C53 C52 C51 . . . . -4(2) ?
C50 C51 C52 C53 . . . . 3(2) ?
C32 C31 C29 C28 . . . . 2(2) ?
C32 C31 C29 C30 . . . . -176.2(11) ?
C26 C28 C29 C31 . . . . -2(2) ?
C26 C28 C29 C30 . . . . 176.6(10) ?
N4 C24 C23 N3 . . . . -1.1(10) ?
C22 N3 C23 C24 . . . . 0.6(10) ?
C34 N3 C23 C24 . . . . -179.2(8) ?
