#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:44:30 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179075 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/37/4303783.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_4303783
loop_
_publ_author_name
'Vincent J. Catalano'
'Adam L. Moore'
'Jason Shearer'
'Jineun Kim'
_publ_contact_author_address
;
Department of Chemistry
University of Nevada
Reno, NV  89557
;
_publ_contact_author_email       vjc@unr.edu
_publ_contact_author_name        'Professor Vincent J. Catalano'
_publ_contact_author_phone       '775 784 1329'
_publ_section_title
;
Luminescent Copper(I) Halide Butterfly Dimers Coordinated to
[Au(CH3imCH2py)2]BF4 and [Au(CH3imCH2quin)2]BF4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11362
_journal_page_last               11375
_journal_paper_doi               10.1021/ic901914n
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C35 H31 Au B Br2 Cu2 F4 N7'
_chemical_formula_weight         1120.34
_chemical_name_common            5
_chemical_name_systematic        ?
_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
_audit_update_record
;
2009-09-24 # Formatted by publCIF
;
_cell_angle_alpha                102.572(5)
_cell_angle_beta                 102.612(5)
_cell_angle_gamma                101.806(5)
_cell_formula_units_Z            2
_cell_length_a                   10.4526(7)
_cell_length_b                   11.8432(9)
_cell_length_c                   15.7913(11)
_cell_measurement_reflns_used    3457
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.435
_cell_measurement_theta_min      2.3715
_cell_volume                     1795.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'Apex 2 (Bruker 2009)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'ω and ψ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_sigmaI/netI    0.1111
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21762
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    7.533
_exptl_absorpt_correction_T_max  0.9492
_exptl_absorpt_correction_T_min  0.1412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.035
_refine_diff_density_min         -2.482
_refine_diff_density_rms         0.276
_refine_ls_extinction_coef       0.0035(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6225
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0921P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1613
_reflns_number_gt                4393
_reflns_number_total             6225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901914n_si_001_3.cif
_cod_data_source_block           alm128
_cod_database_code               4303783
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 1.44869(4) 1.34680(4) 1.41699(3) 0.01667(19) Uani 1 1 d . . .
Cu1 Cu 1.22093(14) 1.20914(14) 1.26204(11) 0.0218(4) Uani 1 1 d . . .
Cu2 Cu 1.43763(14) 1.13059(14) 1.28983(11) 0.0219(4) Uani 1 1 d . . .
Br1 Br 1.22772(15) 1.03290(15) 1.31478(12) 0.0436(4) Uani 1 1 d . . .
Br2 Br 1.36931(14) 1.21936(14) 1.16685(11) 0.0357(4) Uani 1 1 d . . .
C1 C 1.3776(11) 1.4589(11) 1.3484(8) 0.016(3) Uani 1 1 d U . .
C1S C 0.8512(18) 0.5844(15) 0.9760(11) 0.051(5) Uani 1 1 d . . .
H1SA H 0.7771 0.5346 0.9268 0.062 Uiso 1 1 calc R . .
C2 C 1.3573(12) 1.5864(11) 1.2655(9) 0.020(3) Uani 1 1 d . . .
H2A H 1.3801 1.6377 1.2293 0.024 Uiso 1 1 calc R . .
C2S C 0.956(2) 0.6603(19) 0.9617(14) 0.070(6) Uani 1 1 d . . .
H2SA H 0.9570 0.6611 0.9018 0.085 Uiso 1 1 calc R . .
C3 C 1.2408(13) 1.5630(11) 1.2888(9) 0.021(3) Uani 1 1 d . . .
H3A H 1.1647 1.5940 1.2727 0.025 Uiso 1 1 calc R . .
C3S C 1.0634(17) 0.7374(18) 1.0344(15) 0.059(6) Uani 1 1 d . . .
H3SA H 1.1346 0.7928 1.0246 0.071 Uiso 1 1 calc R . .
C4 C 1.1477(11) 1.4295(11) 1.3776(9) 0.018(3) Uani 1 1 d . . .
H4A H 1.1193 1.4936 1.4147 0.022 Uiso 1 1 calc R . .
H4B H 1.1846 1.3830 1.4175 0.022 Uiso 1 1 calc R . .
C4S C 1.0630(15) 0.7307(15) 1.1211(13) 0.048(5) Uani 1 1 d . . .
H4SA H 1.1355 0.7814 1.1709 0.058 Uiso 1 1 calc R . .
C5 C 1.0258(12) 1.3481(12) 1.3046(9) 0.020(3) Uani 1 1 d . . .
C5S C 0.9598(15) 0.6525(13) 1.1358(10) 0.032(3) Uani 1 1 d . . .
H5SA H 0.9605 0.6473 1.1951 0.039 Uiso 1 1 calc R . .
C6S C 0.8543(14) 0.5812(12) 1.0620(10) 0.029(3) Uani 1 1 d . . .
C6 C 0.8986(11) 1.3743(12) 1.2926(8) 0.017(3) Uani 1 1 d . . .
H6A H 0.8898 1.4445 1.3310 0.020 Uiso 1 1 calc R . .
C7 C 0.7894(12) 1.3010(11) 1.2274(9) 0.021(3) Uani 1 1 d . . .
H7A H 0.7033 1.3176 1.2212 0.025 Uiso 1 1 calc R . .
C7S C 0.7413(15) 0.4997(13) 1.0779(10) 0.030(3) Uani 1 1 d . . .
C8 C 0.8039(12) 1.1967(13) 1.1668(10) 0.025(3) Uani 1 1 d . . .
C9 C 0.6957(12) 1.1194(12) 1.0956(9) 0.022(3) Uani 1 1 d . . .
H9A H 0.6091 1.1356 1.0848 0.027 Uiso 1 1 calc R . .
C10 C 0.7140(11) 1.0217(12) 1.0419(9) 0.023(3) Uani 1 1 d . . .
H10A H 0.6400 0.9683 0.9943 0.028 Uiso 1 1 calc R . .
C11 C 0.8447(12) 0.9994(12) 1.0570(9) 0.024(3) Uani 1 1 d . . .
H11A H 0.8574 0.9314 1.0185 0.029 Uiso 1 1 calc R . .
C12 C 0.9529(12) 1.0743(12) 1.1265(8) 0.019(3) Uani 1 1 d . . .
H12A H 1.0391 1.0573 1.1369 0.023 Uiso 1 1 calc R . .
C13 C 0.9341(11) 1.1768(11) 1.1820(8) 0.015(3) Uani 1 1 d . . .
C14 C 1.5707(12) 1.5200(13) 1.2880(10) 0.030(3) Uani 1 1 d . . .
H14A H 1.6332 1.5131 1.3416 0.045 Uiso 1 1 calc R . .
H14B H 1.6079 1.5949 1.2745 0.045 Uiso 1 1 calc R . .
H14C H 1.5595 1.4519 1.2365 0.045 Uiso 1 1 calc R . .
C15 C 1.5284(11) 1.2406(11) 1.4879(9) 0.019(3) Uani 1 1 d . . .
C16 C 1.5660(11) 1.1297(12) 1.5830(9) 0.022(3) Uani 1 1 d U . .
H16A H 1.5520 1.0862 1.6256 0.026 Uiso 1 1 calc R . .
C17 C 1.6733(12) 1.1444(12) 1.5484(9) 0.023(3) Uani 1 1 d U . .
H17A H 1.7496 1.1128 1.5613 0.027 Uiso 1 1 calc R . .
C18 C 1.7299(12) 1.2378(11) 1.4303(9) 0.018(3) Uani 1 1 d . . .
H18A H 1.8254 1.2769 1.4662 0.022 Uiso 1 1 calc R . .
H18B H 1.6974 1.2946 1.3989 0.022 Uiso 1 1 calc R . .
C19 C 1.7263(12) 1.1271(11) 1.3610(8) 0.017(3) Uani 1 1 d . . .
C20 C 1.8413(13) 1.0849(12) 1.3630(9) 0.023(3) Uani 1 1 d . . .
H20A H 1.9244 1.1274 1.4075 0.028 Uiso 1 1 calc R . .
C21 C 1.8342(11) 0.9812(12) 1.3001(9) 0.022(3) Uani 1 1 d . . .
H21A H 1.9123 0.9521 1.2999 0.027 Uiso 1 1 calc R . .
C22 C 1.7091(13) 0.9196(12) 1.2364(9) 0.022(3) Uani 1 1 d . . .
C23 C 1.6950(13) 0.8145(12) 1.1705(9) 0.024(3) Uani 1 1 d . . .
H23A H 1.7720 0.7840 1.1687 0.029 Uiso 1 1 calc R . .
C24 C 1.5710(14) 0.7535(12) 1.1073(10) 0.030(3) Uani 1 1 d . . .
H24A H 1.5626 0.6812 1.0636 0.036 Uiso 1 1 calc R . .
C25 C 1.4575(13) 0.8007(12) 1.1090(9) 0.021(3) Uani 1 1 d . . .
H25A H 1.3723 0.7606 1.0660 0.026 Uiso 1 1 calc R . .
C26 C 1.4713(12) 0.9074(11) 1.1748(9) 0.019(3) Uani 1 1 d . . .
H26A H 1.3948 0.9388 1.1759 0.023 Uiso 1 1 calc R . .
C27 C 1.5947(12) 0.9668(11) 1.2376(9) 0.020(3) Uani 1 1 d . . .
C28 C 1.3419(12) 1.1887(13) 1.5595(9) 0.025(3) Uani 1 1 d . . .
H28A H 1.3025 1.2433 1.5301 0.038 Uiso 1 1 calc R . .
H28B H 1.3516 1.2144 1.6244 0.038 Uiso 1 1 calc R . .
H28C H 1.2821 1.1071 1.5340 0.038 Uiso 1 1 calc R . .
N1 N 1.4397(9) 1.5204(10) 1.3049(7) 0.021(2) Uani 1 1 d U . .
N1S N 0.6503(14) 0.4337(13) 1.0855(10) 0.046(3) Uani 1 1 d . . .
N2 N 1.2544(9) 1.4843(10) 1.3411(7) 0.020(2) Uani 1 1 d . . .
N3 N 1.0460(9) 1.2539(9) 1.2506(7) 0.018(2) Uani 1 1 d . . .
N4 N 1.4800(9) 1.1907(9) 1.5440(7) 0.016(2) Uani 1 1 d . . .
N5 N 1.6499(9) 1.2154(9) 1.4901(7) 0.018(2) Uani 1 1 d . . .
N6 N 1.6042(10) 1.0712(9) 1.3009(7) 0.019(2) Uani 1 1 d . . .
B1 B 0.9379(14) 0.7121(16) 0.3902(12) 0.028(4) Uani 1 1 d . . .
F1 F 0.9902(9) 0.8352(8) 0.4336(6) 0.045(2) Uani 1 1 d . . .
F2 F 0.8891(8) 0.6529(9) 0.4493(6) 0.044(2) Uani 1 1 d . . .
F3 F 0.8394(7) 0.6940(8) 0.3120(5) 0.033(2) Uani 1 1 d . . .
F4 F 1.0450(7) 0.6689(7) 0.3702(5) 0.0295(18) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 Au1 C1 177.3(5) . . ?
C15 Au1 Cu2 72.5(4) . . ?
C1 Au1 Cu2 108.8(4) . . ?
C15 Au1 Cu1 112.3(4) . . ?
C1 Au1 Cu1 70.1(4) . . ?
Cu2 Au1 Cu1 53.81(4) . . ?
N3 Cu1 Br2 128.9(3) . . ?
N3 Cu1 Br1 114.8(3) . . ?
Br2 Cu1 Br1 107.10(8) . . ?
N3 Cu1 Cu2 172.0(3) . . ?
Br2 Cu1 Cu2 58.42(6) . . ?
Br1 Cu1 Cu2 57.38(6) . . ?
N3 Cu1 Au1 118.2(3) . . ?
Br2 Cu1 Au1 89.53(6) . . ?
Br1 Cu1 Au1 88.84(6) . . ?
Cu2 Cu1 Au1 62.06(5) . . ?
N6 Cu2 Br1 125.5(3) . . ?
N6 Cu2 Br2 119.1(3) . . ?
Br1 Cu2 Br2 105.30(7) . . ?
N6 Cu2 Cu1 175.3(3) . . ?
Br1 Cu2 Cu1 57.39(6) . . ?
Br2 Cu2 Cu1 56.30(6) . . ?
N6 Cu2 Au1 118.4(3) . . ?
Br1 Cu2 Au1 90.08(6) . . ?
Br2 Cu2 Au1 89.64(6) . . ?
Cu1 Cu2 Au1 64.12(5) . . ?
Cu2 Br1 Cu1 65.24(6) . . ?
Cu1 Br2 Cu2 65.27(6) . . ?
N1 C1 N2 106.6(10) . . ?
N1 C1 Au1 127.0(8) . . ?
N2 C1 Au1 126.4(8) . . ?
C6S C1S C2S 118.9(17) . . ?
C6S C1S H1SA 120.6 . . ?
C2S C1S H1SA 120.6 . . ?
C3 C2 N1 107.0(11) . . ?
C3 C2 H2A 126.5 . . ?
N1 C2 H2A 126.5 . . ?
C1S C2S C3S 120.8(18) . . ?
C1S C2S H2SA 119.6 . . ?
C3S C2S H2SA 119.6 . . ?
C2 C3 N2 105.6(10) . . ?
C2 C3 H3A 127.2 . . ?
N2 C3 H3A 127.2 . . ?
C4S C3S C2S 118.4(16) . . ?
C4S C3S H3SA 120.8 . . ?
C2S C3S H3SA 120.8 . . ?
N2 C4 C5 112.2(10) . . ?
N2 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C5S C4S C3S 121.1(17) . . ?
C5S C4S H4SA 119.4 . . ?
C3S C4S H4SA 119.4 . . ?
N3 C5 C6 122.5(12) . . ?
N3 C5 C4 116.6(10) . . ?
C6 C5 C4 120.8(12) . . ?
C4S C5S C6S 118.1(15) . . ?
C4S C5S H5SA 120.9 . . ?
C6S C5S H5SA 120.9 . . ?
C1S C6S C5S 122.6(14) . . ?
C1S C6S C7S 119.1(14) . . ?
C5S C6S C7S 118.3(13) . . ?
C7 C6 C5 120.7(12) . . ?
C7 C6 H6A 119.7 . . ?
C5 C6 H6A 119.7 . . ?
C6 C7 C8 119.6(11) . . ?
C6 C7 H7A 120.2 . . ?
C8 C7 H7A 120.2 . . ?
N1S C7S C6S 176.5(16) . . ?
C9 C8 C13 120.9(13) . . ?
C9 C8 C7 122.5(11) . . ?
C13 C8 C7 116.6(12) . . ?
C10 C9 C8 120.1(11) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C9 C10 C11 119.7(12) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C12 C11 C10 121.3(13) . . ?
C12 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C11 C12 C13 119.0(11) . . ?
C11 C12 H12A 120.5 . . ?
C13 C12 H12A 120.5 . . ?
N3 C13 C8 122.7(11) . . ?
N3 C13 C12 118.4(10) . . ?
C8 C13 C12 118.9(12) . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 N5 106.2(10) . . ?
N4 C15 Au1 127.9(9) . . ?
N5 C15 Au1 125.7(9) . . ?
C17 C16 N4 106.4(11) . . ?
C17 C16 H16A 126.8 . . ?
N4 C16 H16A 126.8 . . ?
C16 C17 N5 106.1(10) . . ?
C16 C17 H17A 126.9 . . ?
N5 C17 H17A 126.9 . . ?
N5 C18 C19 113.9(10) . . ?
N5 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
N5 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
N6 C19 C20 123.8(12) . . ?
N6 C19 C18 115.3(10) . . ?
C20 C19 C18 120.9(11) . . ?
C21 C20 C19 119.7(12) . . ?
C21 C20 H20A 120.2 . . ?
C19 C20 H20A 120.2 . . ?
C20 C21 C22 118.6(11) . . ?
C20 C21 H21A 120.7 . . ?
C22 C21 H21A 120.7 . . ?
C23 C22 C21 121.6(11) . . ?
C23 C22 C27 119.1(12) . . ?
C21 C22 C27 119.3(13) . . ?
C24 C23 C22 121.5(11) . . ?
C24 C23 H23A 119.2 . . ?
C22 C23 H23A 119.2 . . ?
C23 C24 C25 119.0(13) . . ?
C23 C24 H24A 120.5 . . ?
C25 C24 H24A 120.5 . . ?
C26 C25 C24 119.7(12) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C27 C26 C25 120.7(11) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
N6 C27 C26 119.0(10) . . ?
N6 C27 C22 121.2(12) . . ?
C26 C27 C22 119.8(12) . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1 N1 C2 110.6(10) . . ?
C1 N1 C14 128.2(10) . . ?
C2 N1 C14 121.0(10) . . ?
C1 N2 C3 110.2(10) . . ?
C1 N2 C4 125.2(10) . . ?
C3 N2 C4 124.4(9) . . ?
C5 N3 C13 117.8(9) . . ?
C5 N3 Cu1 125.6(8) . . ?
C13 N3 Cu1 116.6(8) . . ?
C15 N4 C16 111.5(10) . . ?
C15 N4 C28 125.0(10) . . ?
C16 N4 C28 123.3(10) . . ?
C15 N5 C17 109.7(10) . . ?
C15 N5 C18 125.6(10) . . ?
C17 N5 C18 123.8(10) . . ?
C19 N6 C27 117.5(10) . . ?
C19 N6 Cu2 126.0(9) . . ?
C27 N6 Cu2 116.4(8) . . ?
F3 B1 F4 109.5(13) . . ?
F3 B1 F2 112.1(11) . . ?
F4 B1 F2 108.1(11) . . ?
F3 B1 F1 110.2(12) . . ?
F4 B1 F1 107.3(11) . . ?
F2 B1 F1 109.5(13) . . ?
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 C15 2.041(12) . ?
Au1 C1 2.042(11) . ?
Au1 Cu2 2.8533(17) . ?
Au1 Cu1 2.9059(17) . ?
Cu1 N3 1.988(9) . ?
Cu1 Br2 2.388(2) . ?
Cu1 Br1 2.418(2) . ?
Cu1 Cu2 2.6066(19) . ?
Cu2 N6 1.995(9) . ?
Cu2 Br1 2.418(2) . ?
Cu2 Br2 2.445(2) . ?
C1 N1 1.282(15) . ?
C1 N2 1.368(13) . ?
C1S C6S 1.36(2) . ?
C1S C2S 1.36(2) . ?
C1S H1SA 0.9500 . ?
C2 C3 1.341(17) . ?
C2 N1 1.412(15) . ?
C2 H2A 0.9500 . ?
C2S C3S 1.40(3) . ?
C2S H2SA 0.9500 . ?
C3 N2 1.382(15) . ?
C3 H3A 0.9500 . ?
C3S C4S 1.39(3) . ?
C3S H3SA 0.9500 . ?
C4 N2 1.464(15) . ?
C4 C5 1.502(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4S C5S 1.37(2) . ?
C4S H4SA 0.9500 . ?
C5 N3 1.333(16) . ?
C5 C6 1.409(15) . ?
C5S C6S 1.39(2) . ?
C5S H5SA 0.9500 . ?
C6S C7S 1.47(2) . ?
C6 C7 1.344(18) . ?
C6 H6A 0.9500 . ?
C7 C8 1.446(19) . ?
C7 H7A 0.9500 . ?
C7S N1S 1.148(18) . ?
C8 C9 1.40(2) . ?
C8 C13 1.406(15) . ?
C9 C10 1.352(19) . ?
C9 H9A 0.9500 . ?
C10 C11 1.423(17) . ?
C10 H10A 0.9500 . ?
C11 C12 1.377(19) . ?
C11 H11A 0.9500 . ?
C12 C13 1.410(17) . ?
C12 H12A 0.9500 . ?
C13 N3 1.398(16) . ?
C14 N1 1.452(15) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N4 1.301(15) . ?
C15 N5 1.357(15) . ?
C16 C17 1.347(17) . ?
C16 N4 1.388(14) . ?
C16 H16A 0.9500 . ?
C17 N5 1.391(15) . ?
C17 H17A 0.9500 . ?
C18 N5 1.423(15) . ?
C18 C19 1.502(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N6 1.349(15) . ?
C19 C20 1.390(16) . ?
C20 C21 1.378(19) . ?
C20 H20A 0.9500 . ?
C21 C22 1.403(19) . ?
C21 H21A 0.9500 . ?
C22 C23 1.396(19) . ?
C22 C27 1.422(16) . ?
C23 C24 1.392(19) . ?
C23 H23A 0.9500 . ?
C24 C25 1.413(17) . ?
C24 H24A 0.9500 . ?
C25 C26 1.409(18) . ?
C25 H25A 0.9500 . ?
C26 C27 1.382(18) . ?
C26 H26A 0.9500 . ?
C27 N6 1.381(16) . ?
C28 N4 1.511(14) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
B1 F3 1.368(17) . ?
B1 F4 1.390(16) . ?
B1 F2 1.404(18) . ?
B1 F1 1.404(19) . ?
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
C15 Au1 Cu1 N3 125.6(5) . . . . ?
C1 Au1 Cu1 N3 -55.6(5) . . . . ?
Cu2 Au1 Cu1 N3 170.9(3) . . . . ?
C15 Au1 Cu1 Br2 -99.3(4) . . . . ?
C1 Au1 Cu1 Br2 79.5(3) . . . . ?
Cu2 Au1 Cu1 Br2 -53.96(6) . . . . ?
C15 Au1 Cu1 Br1 7.8(4) . . . . ?
C1 Au1 Cu1 Br1 -173.4(3) . . . . ?
Cu2 Au1 Cu1 Br1 53.16(6) . . . . ?
C15 Au1 Cu1 Cu2 -45.3(4) . . . . ?
C1 Au1 Cu1 Cu2 133.5(3) . . . . ?
N3 Cu1 Cu2 N6 144(4) . . . . ?
Br2 Cu1 Cu2 N6 -14(4) . . . . ?
Br1 Cu1 Cu2 N6 129(4) . . . . ?
Au1 Cu1 Cu2 N6 -123(4) . . . . ?
N3 Cu1 Cu2 Br1 14(2) . . . . ?
Br2 Cu1 Cu2 Br1 -143.44(9) . . . . ?
Au1 Cu1 Cu2 Br1 108.20(7) . . . . ?
N3 Cu1 Cu2 Br2 158(2) . . . . ?
Br1 Cu1 Cu2 Br2 143.44(9) . . . . ?
Au1 Cu1 Cu2 Br2 -108.36(7) . . . . ?
N3 Cu1 Cu2 Au1 -94(2) . . . . ?
Br2 Cu1 Cu2 Au1 108.36(7) . . . . ?
Br1 Cu1 Cu2 Au1 -108.20(7) . . . . ?
C15 Au1 Cu2 N6 -48.1(5) . . . . ?
C1 Au1 Cu2 N6 129.4(5) . . . . ?
Cu1 Au1 Cu2 N6 175.5(3) . . . . ?
C15 Au1 Cu2 Br1 83.2(3) . . . . ?
C1 Au1 Cu2 Br1 -99.3(3) . . . . ?
Cu1 Au1 Cu2 Br1 -53.15(6) . . . . ?
C15 Au1 Cu2 Br2 -171.5(3) . . . . ?
C1 Au1 Cu2 Br2 6.0(3) . . . . ?
Cu1 Au1 Cu2 Br2 52.15(6) . . . . ?
C15 Au1 Cu2 Cu1 136.4(3) . . . . ?
C1 Au1 Cu2 Cu1 -46.1(3) . . . . ?
N6 Cu2 Br1 Cu1 -175.5(4) . . . . ?
Br2 Cu2 Br1 Cu1 -30.92(8) . . . . ?
Au1 Cu2 Br1 Cu1 58.73(6) . . . . ?
N3 Cu1 Br1 Cu2 -177.8(4) . . . . ?
Br2 Cu1 Br1 Cu2 32.07(8) . . . . ?
Au1 Cu1 Br1 Cu2 -57.08(6) . . . . ?
N3 Cu1 Br2 Cu2 -176.1(4) . . . . ?
Br1 Cu1 Br2 Cu2 -31.66(8) . . . . ?
Au1 Cu1 Br2 Cu2 56.98(5) . . . . ?
N6 Cu2 Br2 Cu1 178.7(4) . . . . ?
Br1 Cu2 Br2 Cu1 31.34(8) . . . . ?
Au1 Cu2 Br2 Cu1 -58.64(6) . . . . ?
C15 Au1 C1 N1 42(12) . . . . ?
Cu2 Au1 C1 N1 -75.2(12) . . . . ?
Cu1 Au1 C1 N1 -113.4(12) . . . . ?
C15 Au1 C1 N2 -137(11) . . . . ?
Cu2 Au1 C1 N2 105.9(11) . . . . ?
Cu1 Au1 C1 N2 67.7(11) . . . . ?
C6S C1S C2S C3S -2(3) . . . . ?
N1 C2 C3 N2 0.0(15) . . . . ?
C1S C2S C3S C4S 3(3) . . . . ?
C2S C3S C4S C5S -1(3) . . . . ?
N2 C4 C5 N3 61.3(14) . . . . ?
N2 C4 C5 C6 -116.2(12) . . . . ?
C3S C4S C5S C6S -1(2) . . . . ?
C2S C1S C6S C5S 0(3) . . . . ?
C2S C1S C6S C7S 179.9(17) . . . . ?
C4S C5S C6S C1S 1(2) . . . . ?
C4S C5S C6S C7S -178.2(13) . . . . ?
N3 C5 C6 C7 3.0(18) . . . . ?
C4 C5 C6 C7 -179.7(11) . . . . ?
C5 C6 C7 C8 -2.4(18) . . . . ?
C1S C6S C7S N1S 5(25) . . . . ?
C5S C6S C7S N1S -175(24) . . . . ?
C6 C7 C8 C9 -177.5(12) . . . . ?
C6 C7 C8 C13 1.5(17) . . . . ?
C13 C8 C9 C10 2.3(19) . . . . ?
C7 C8 C9 C10 -178.7(12) . . . . ?
C8 C9 C10 C11 -1.4(19) . . . . ?
C9 C10 C11 C12 1.1(19) . . . . ?
C10 C11 C12 C13 -1.7(18) . . . . ?
C9 C8 C13 N3 177.9(11) . . . . ?
C7 C8 C13 N3 -1.2(17) . . . . ?
C9 C8 C13 C12 -2.8(18) . . . . ?
C7 C8 C13 C12 178.1(11) . . . . ?
C11 C12 C13 N3 -178.2(11) . . . . ?
C11 C12 C13 C8 2.5(17) . . . . ?
C1 Au1 C15 N4 128(11) . . . . ?
Cu2 Au1 C15 N4 -114.1(12) . . . . ?
Cu1 Au1 C15 N4 -77.1(12) . . . . ?
C1 Au1 C15 N5 -47(12) . . . . ?
Cu2 Au1 C15 N5 71.1(11) . . . . ?
Cu1 Au1 C15 N5 108.1(10) . . . . ?
N4 C16 C17 N5 0.7(15) . . . . ?
N5 C18 C19 N6 65.1(14) . . . . ?
N5 C18 C19 C20 -112.4(12) . . . . ?
N6 C19 C20 C21 0.9(19) . . . . ?
C18 C19 C20 C21 178.2(11) . . . . ?
C19 C20 C21 C22 -1.1(18) . . . . ?
C20 C21 C22 C23 179.5(12) . . . . ?
C20 C21 C22 C27 1.1(18) . . . . ?
C21 C22 C23 C24 -180.0(12) . . . . ?
C27 C22 C23 C24 -1.6(19) . . . . ?
C22 C23 C24 C25 1(2) . . . . ?
C23 C24 C25 C26 -0.6(19) . . . . ?
C24 C25 C26 C27 0.2(18) . . . . ?
C25 C26 C27 N6 180.0(11) . . . . ?
C25 C26 C27 C22 -0.4(18) . . . . ?
C23 C22 C27 N6 -179.3(11) . . . . ?
C21 C22 C27 N6 -0.9(18) . . . . ?
C23 C22 C27 C26 1.1(18) . . . . ?
C21 C22 C27 C26 179.5(11) . . . . ?
N2 C1 N1 C2 -1.5(15) . . . . ?
Au1 C1 N1 C2 179.4(9) . . . . ?
N2 C1 N1 C14 -176.2(13) . . . . ?
Au1 C1 N1 C14 5(2) . . . . ?
C3 C2 N1 C1 1.0(15) . . . . ?
C3 C2 N1 C14 176.2(12) . . . . ?
N1 C1 N2 C3 1.5(15) . . . . ?
Au1 C1 N2 C3 -179.4(10) . . . . ?
N1 C1 N2 C4 177.2(12) . . . . ?
Au1 C1 N2 C4 -3.7(18) . . . . ?
C2 C3 N2 C1 -0.9(15) . . . . ?
C2 C3 N2 C4 -176.7(12) . . . . ?
C5 C4 N2 C1 -110.9(13) . . . . ?
C5 C4 N2 C3 64.2(16) . . . . ?
C6 C5 N3 C13 -2.5(17) . . . . ?
C4 C5 N3 C13 -179.9(10) . . . . ?
C6 C5 N3 Cu1 -179.8(8) . . . . ?
C4 C5 N3 Cu1 2.7(15) . . . . ?
C8 C13 N3 C5 1.7(17) . . . . ?
C12 C13 N3 C5 -177.6(11) . . . . ?
C8 C13 N3 Cu1 179.2(9) . . . . ?
C12 C13 N3 Cu1 -0.1(14) . . . . ?
Br2 Cu1 N3 C5 -109.6(10) . . . . ?
Br1 Cu1 N3 C5 108.2(9) . . . . ?
Cu2 Cu1 N3 C5 95(2) . . . . ?
Au1 Cu1 N3 C5 5.3(11) . . . . ?
Br2 Cu1 N3 C13 73.1(9) . . . . ?
Br1 Cu1 N3 C13 -69.2(9) . . . . ?
Cu2 Cu1 N3 C13 -83(3) . . . . ?
Au1 Cu1 N3 C13 -172.1(7) . . . . ?
N5 C15 N4 C16 -1.3(15) . . . . ?
Au1 C15 N4 C16 -176.9(10) . . . . ?
N5 C15 N4 C28 -176.0(11) . . . . ?
Au1 C15 N4 C28 8.4(19) . . . . ?
C17 C16 N4 C15 0.4(15) . . . . ?
C17 C16 N4 C28 175.2(12) . . . . ?
N4 C15 N5 C17 1.7(14) . . . . ?
Au1 C15 N5 C17 177.4(9) . . . . ?
N4 C15 N5 C18 170.8(12) . . . . ?
Au1 C15 N5 C18 -13.5(18) . . . . ?
C16 C17 N5 C15 -1.5(15) . . . . ?
C16 C17 N5 C18 -170.8(12) . . . . ?
C19 C18 N5 C15 -105.5(13) . . . . ?
C19 C18 N5 C17 62.1(15) . . . . ?
C20 C19 N6 C27 -0.6(17) . . . . ?
C18 C19 N6 C27 -178.0(10) . . . . ?
C20 C19 N6 Cu2 -176.5(9) . . . . ?
C18 C19 N6 Cu2 6.1(15) . . . . ?
C26 C27 N6 C19 -179.8(11) . . . . ?
C22 C27 N6 C19 0.6(17) . . . . ?
C26 C27 N6 Cu2 -3.5(15) . . . . ?
C22 C27 N6 Cu2 176.9(9) . . . . ?
Br1 Cu2 N6 C19 -116.3(9) . . . . ?
Br2 Cu2 N6 C19 103.4(10) . . . . ?
Cu1 Cu2 N6 C19 117(4) . . . . ?
Au1 Cu2 N6 C19 -3.6(11) . . . . ?
Br1 Cu2 N6 C27 67.7(9) . . . . ?
Br2 Cu2 N6 C27 -72.5(9) . . . . ?
Cu1 Cu2 N6 C27 -59(4) . . . . ?
Au1 Cu2 N6 C27 -179.5(7) . . . . ?
