#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/68/4316834.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_4316834
loop_
_publ_author_name
'Jeffrey S. Ovens'
'Andrew R. Geisheimer'
'Alexei A. Bokov'
'Zuo-Guang Ye'
'Daniel B. Leznoff'
_publ_contact_author_address
; 
Leznoff, Daniel B.
Department of Chemistry
Simon Fraser University
Burnaby, British Columbia
Canada         V5A 1S6
;
_publ_contact_author_email       dleznoff@sfu.ca
_publ_contact_author_fax         +1-778-782-3765
_publ_contact_author_name        'Daniel B. Leznoff'
_publ_contact_author_phone       +1-778-782-4887
_publ_section_title
;
 The Use of Polarizable [AuX2(CN)2]- (X = Br, I) Building Blocks Toward
 the Formation of Birefringent Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9609
_journal_page_last               9616
_journal_paper_doi               10.1021/ic101357y
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C34 H22 Au2 Br4 N10 Ni1'
_chemical_formula_sum            'C34 H22 Au2 Br4 N10 Ni'
_chemical_formula_weight         1342.88
_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
_cell_angle_alpha                118.012(2)
_cell_angle_beta                 97.324(3)
_cell_angle_gamma                92.434(2)
_cell_formula_units_Z            2
_cell_length_a                   12.556(4)
_cell_length_b                   13.072(2)
_cell_length_c                   13.472(2)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.331
_cell_measurement_theta_min      1.737
_cell_volume                     1922.9(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution
; 
SIR92 (Altomare et al, 1994)
CRYSTALS (Watkin, 1988) 
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22191
_diffrn_reflns_theta_full        25.781
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_min         1.737
_exptl_absorpt_coefficient_mu    12.291
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4379
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.319
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.83
_refine_diff_density_min         -1.93
_refine_ls_extinction_coef       3.3(17)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0283
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         5723
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.0016105
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F) + ( 0.00P)² + 0.10P] 
 ,where P=(max(Fo,0) + 2Fc)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0726
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0482
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              15
_reflns_limit_k_min              -17
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                5903
_reflns_number_total             8793
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.61
_oxford_diffrn_Wilson_scale      675.58
_oxford_refine_ls_r_factor_ref   0.0359
_oxford_refine_ls_scale          0.05939(9)
_oxford_reflns_number_all        8793
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            ic101357y_si_001_6.cif
_cod_data_source_block           NiTerpy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1922.9(8)
_cod_original_formula_sum        'C34 H22 Au2 Br4 N10 Ni1'
_cod_database_code               4316834
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Au1 Au 0.5000 0.5000 0.5000 0.0437 1.0000 Uani DS . . . . . .
Au2 Au 0.5000 0.0000 0.5000 0.0477 1.0000 Uani DS . . . . . .
Au3 Au -0.09519(3) -0.16380(3) 0.34085(3) 0.0509 1.0000 Uani D . . . . . .
Br1 Br 0.32074(9) 0.41353(11) 0.48355(10) 0.0691 1.0000 Uani . . . . . . .
Br2 Br 0.44086(11) 0.16911(10) 0.48955(9) 0.0723 1.0000 Uani . . . . . . .
Br3 Br -0.01712(13) -0.34190(11) 0.23314(13) 0.0922 1.0000 Uani . . . . . . .
Br4 Br -0.16451(15) 0.01635(14) 0.45326(15) 0.1123 1.0000 Uani . . . . . . .
Ni1 Ni 0.76292(8) 0.27358(8) 0.07282(8) 0.0319 1.0000 Uani . . . . . . .
N1 N 0.4415(8) 0.4482(8) 0.2481(7) 0.0699 1.0000 Uani D . . . . . .
N2 N 0.4484(11) 0.0908(10) 0.7434(7) 0.0968 1.0000 Uani D . . . . . .
N3 N -0.0898(9) -0.0946(10) 0.1626(9) 0.095(3) 1.0000 Uiso D . . . . . .
N4 N -0.1214(9) -0.2412(9) 0.5187(9) 0.088(3) 1.0000 Uiso D . . . . . .
N11 N 0.9288(6) 0.3392(6) 0.1233(6) 0.0420 1.0000 Uani . . . . . . .
N12 N 0.7966(5) 0.2849(6) 0.2267(5) 0.0368 1.0000 Uani . . . . . . .
N13 N 0.6138(5) 0.2093(6) 0.0901(6) 0.0401 1.0000 Uani . . . . . . .
N14 N 0.7089(5) 0.4375(6) 0.1112(5) 0.0364 1.0000 Uani . . . . . . .
N15 N 0.7345(5) 0.2631(5) -0.0806(5) 0.0330 1.0000 Uani . . . . . . .
N16 N 0.8048(5) 0.1058(5) -0.0347(5) 0.0360 1.0000 Uani . . . . . . .
C1 C 0.4628(8) 0.4649(8) 0.3328(6) 0.0529 1.0000 Uani D . . . . . .
C2 C 0.4647(9) 0.0621(9) 0.6619(6) 0.0657 1.0000 Uani D . . . . . .
C3 C -0.0853(10) -0.1150(10) 0.2182(8) 0.070(3) 1.0000 Uiso D . . . . . .
C4 C -0.1116(7) -0.2100(7) 0.4659(6) 0.044(2) 1.0000 Uiso D . . . . . .
C11 C 0.9922(8) 0.3583(8) 0.0603(9) 0.0554 1.0000 Uani . . . . . . .
C12 C 1.1029(9) 0.3936(9) 0.1007(12) 0.0758 1.0000 Uani . . . . . . .
C13 C 1.1452(8) 0.4125(10) 0.2043(13) 0.0788 1.0000 Uani . . . . . . .
C14 C 1.0804(8) 0.3980(8) 0.2710(10) 0.0646 1.0000 Uani . . . . . . .
C15 C 0.9707(7) 0.3589(7) 0.2284(8) 0.0467 1.0000 Uani . . . . . . .
C16 C 0.8948(7) 0.3281(7) 0.2869(7) 0.0444 1.0000 Uani . . . . . . .
C17 C 0.9171(10) 0.3375(9) 0.3971(8) 0.0673 1.0000 Uani . . . . . . .
C18 C 0.8383(12) 0.2981(11) 0.4364(9) 0.0819 1.0000 Uani . . . . . . .
C19 C 0.7387(10) 0.2530(10) 0.3735(8) 0.0670 1.0000 Uani . . . . . . .
C20 C 0.7194(8) 0.2494(7) 0.2668(7) 0.0469 1.0000 Uani . . . . . . .
C21 C 0.6130(7) 0.2053(7) 0.1875(7) 0.0430 1.0000 Uani . . . . . . .
C22 C 0.5222(9) 0.1662(9) 0.2114(9) 0.0620 1.0000 Uani . . . . . . .
C23 C 0.4292(10) 0.1309(11) 0.1345(12) 0.0825 1.0000 Uani . . . . . . .
C24 C 0.4273(9) 0.1349(10) 0.0350(11) 0.0736 1.0000 Uani . . . . . . .
C25 C 0.5221(7) 0.1724(8) 0.0142(8) 0.0521 1.0000 Uani . . . . . . .
C31 C 0.6973(7) 0.5225(8) 0.2120(8) 0.0507 1.0000 Uani . . . . . . .
C32 C 0.6602(9) 0.6267(8) 0.2281(9) 0.0626 1.0000 Uani . . . . . . .
C33 C 0.6312(9) 0.6405(8) 0.1320(10) 0.0631 1.0000 Uani . . . . . . .
C34 C 0.6423(8) 0.5542(8) 0.0293(9) 0.0530 1.0000 Uani . . . . . . .
C35 C 0.6808(6) 0.4536(7) 0.0196(7) 0.0378 1.0000 Uani . . . . . . .
C36 C 0.6955(7) 0.3537(7) -0.0898(7) 0.0390 1.0000 Uani . . . . . . .
C37 C 0.6766(8) 0.3504(9) -0.1957(8) 0.0557 1.0000 Uani . . . . . . .
C38 C 0.7009(9) 0.2541(9) -0.2882(7) 0.0632 1.0000 Uani . . . . . . .
C39 C 0.7400(8) 0.1587(9) -0.2793(7) 0.0547 1.0000 Uani . . . . . . .
C40 C 0.7548(6) 0.1687(7) -0.1707(7) 0.0386 1.0000 Uani . . . . . . .
C41 C 0.7937(7) 0.0780(7) -0.1461(7) 0.0404 1.0000 Uani . . . . . . .
C42 C 0.8169(8) -0.0288(8) -0.2288(8) 0.0526 1.0000 Uani . . . . . . .
C43 C 0.8550(9) -0.1061(9) -0.1970(9) 0.0629 1.0000 Uani . . . . . . .
C44 C 0.8692(8) -0.0794(8) -0.0835(9) 0.0598 1.0000 Uani . . . . . . .
C45 C 0.8419(7) 0.0273(8) -0.0064(8) 0.0455 1.0000 Uani . . . . . . .
H111 H 0.9617 0.3457 -0.0122 0.061(6) 1.0000 Uiso R . . . . . .
H121 H 1.1472 0.4045 0.0551 0.080(6) 1.0000 Uiso R . . . . . .
H131 H 1.2185 0.4371 0.2318 0.085(6) 1.0000 Uiso R . . . . . .
H141 H 1.1087 0.4132 0.3444 0.072(6) 1.0000 Uiso R . . . . . .
H171 H 0.9856 0.3694 0.4407 0.070(6) 1.0000 Uiso R . . . . . .
H181 H 0.8540 0.3019 0.5077 0.088(6) 1.0000 Uiso R . . . . . .
H191 H 0.6844 0.2259 0.4001 0.075(6) 1.0000 Uiso R . . . . . .
H221 H 0.5246 0.1626 0.2789 0.067(6) 1.0000 Uiso R . . . . . .
H231 H 0.3664 0.1039 0.1496 0.087(6) 1.0000 Uiso R . . . . . .
H241 H 0.3645 0.1121 -0.0185 0.078(6) 1.0000 Uiso R . . . . . .
H251 H 0.5231 0.1739 -0.0539 0.056(6) 1.0000 Uiso R . . . . . .
H311 H 0.7163 0.5123 0.2756 0.051(6) 1.0000 Uiso R . . . . . .
H321 H 0.6537 0.6849 0.3002 0.065(6) 1.0000 Uiso R . . . . . .
H331 H 0.6048 0.7087 0.1400 0.069(6) 1.0000 Uiso R . . . . . .
H341 H 0.6240 0.5625 -0.0357 0.054(6) 1.0000 Uiso R . . . . . .
H371 H 0.6486 0.4125 -0.2026 0.056(6) 1.0000 Uiso R . . . . . .
H381 H 0.6900 0.2513 -0.3592 0.063(6) 1.0000 Uiso R . . . . . .
H391 H 0.7554 0.0927 -0.3429 0.058(6) 1.0000 Uiso R . . . . . .
H421 H 0.8076 -0.0458 -0.3050 0.058(6) 1.0000 Uiso R . . . . . .
H431 H 0.8716 -0.1779 -0.2516 0.068(6) 1.0000 Uiso R . . . . . .
H441 H 0.8954 -0.1315 -0.0601 0.062(6) 1.0000 Uiso R . . . . . .
H451 H 0.8511 0.0474 0.0706 0.045(6) 1.0000 Uiso R . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ni 0.3393 1.1124 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Au -2.0133 8.8022 16.8819 0.4611 18.5913 8.6216 25.5582 1.4826 5.8600 36.3956
12.0658 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br1 2_666 Au1 . C1 2_666 88.9(3) yes
Br1 2_666 Au1 . Br1 . 179.995 yes
C1 2_666 Au1 . Br1 . 91.1(3) yes
Br1 2_666 Au1 . C1 . 91.1(3) yes
C1 2_666 Au1 . C1 . 179.994 yes
Br1 . Au1 . C1 . 88.9(3) yes
Br2 2_656 Au2 . C2 2_656 91.5(3) yes
Br2 2_656 Au2 . Br2 . 179.995 yes
C2 2_656 Au2 . Br2 . 88.5(3) yes
Br2 2_656 Au2 . C2 . 88.5(3) yes
C2 2_656 Au2 . C2 . 179.994 yes
Br2 . Au2 . C2 . 91.5(3) yes
Br3 . Au3 . Br4 . 177.32(6) yes
Br3 . Au3 . C3 . 91.4(3) yes
Br4 . Au3 . C3 . 89.2(3) yes
Br3 . Au3 . C4 . 90.6(2) yes
Br4 . Au3 . C4 . 88.9(2) yes
C3 . Au3 . C4 . 177.5(4) yes
Au1 . Br1 . Br2 . 88.31(4) yes
Au2 . Br2 . Br1 . 172.74(5) yes
N11 . Ni1 . N12 . 77.4(3) yes
N11 . Ni1 . N13 . 155.3(3) yes
N12 . Ni1 . N13 . 77.9(3) yes
N11 . Ni1 . N14 . 94.6(3) yes
N12 . Ni1 . N14 . 102.3(3) yes
N13 . Ni1 . N14 . 92.0(3) yes
N11 . Ni1 . N15 . 100.7(3) yes
N12 . Ni1 . N15 . 178.1(3) yes
N13 . Ni1 . N15 . 103.9(3) yes
N14 . Ni1 . N15 . 78.2(3) yes
N11 . Ni1 . N16 . 89.7(3) yes
N12 . Ni1 . N16 . 102.2(3) yes
N13 . Ni1 . N16 . 94.2(3) yes
N14 . Ni1 . N16 . 155.4(3) yes
N15 . Ni1 . N16 . 77.3(3) yes
Ni1 . N11 . C11 . 126.2(6) yes
Ni1 . N11 . C15 . 114.1(6) yes
C11 . N11 . C15 . 119.6(8) yes
Ni1 . N12 . C16 . 119.3(6) yes
Ni1 . N12 . C20 . 119.2(6) yes
C16 . N12 . C20 . 121.5(7) yes
Ni1 . N13 . C21 . 115.3(6) yes
Ni1 . N13 . C25 . 126.6(6) yes
C21 . N13 . C25 . 118.1(7) yes
Ni1 . N14 . C31 . 127.9(6) yes
Ni1 . N14 . C35 . 114.7(5) yes
C31 . N14 . C35 . 117.4(7) yes
Ni1 . N15 . C36 . 118.7(5) yes
Ni1 . N15 . C40 . 119.7(5) yes
C36 . N15 . C40 . 121.6(7) yes
Ni1 . N16 . C41 . 114.2(5) yes
Ni1 . N16 . C45 . 128.6(6) yes
C41 . N16 . C45 . 117.2(7) yes
Au1 . C1 . N1 . 178.1(10) yes
Au2 . C2 . N2 . 177.9(11) yes
Au3 . C3 . N3 . 173.1(15) yes
Au3 . C4 . N4 . 173.6(10) yes
N11 . C11 . C12 . 120.5(10) yes
N11 . C11 . H111 . 118.8 no
C12 . C11 . H111 . 120.7 no
C11 . C12 . C13 . 120.3(11) yes
C11 . C12 . H121 . 120.0 no
C13 . C12 . H121 . 119.8 no
C12 . C13 . C14 . 119.6(10) yes
C12 . C13 . H131 . 120.4 no
C14 . C13 . H131 . 120.0 no
C13 . C14 . C15 . 119.7(11) yes
C13 . C14 . H141 . 120.4 no
C15 . C14 . H141 . 119.9 no
C14 . C15 . N11 . 120.2(10) yes
C14 . C15 . C16 . 124.9(9) yes
N11 . C15 . C16 . 114.7(7) yes
C15 . C16 . N12 . 114.3(7) yes
C15 . C16 . C17 . 126.9(9) yes
N12 . C16 . C17 . 118.7(9) yes
C16 . C17 . C18 . 119.4(10) yes
C16 . C17 . H171 . 119.1 no
C18 . C17 . H171 . 121.5 no
C17 . C18 . C19 . 121.3(10) yes
C17 . C18 . H181 . 119.2 no
C19 . C18 . H181 . 119.5 no
C18 . C19 . C20 . 117.2(10) yes
C18 . C19 . H191 . 121.6 no
C20 . C19 . H191 . 121.2 no
C19 . C20 . N12 . 121.8(9) yes
C19 . C20 . C21 . 124.3(9) yes
N12 . C20 . C21 . 113.8(7) yes
C20 . C21 . N13 . 113.8(7) yes
C20 . C21 . C22 . 124.1(8) yes
N13 . C21 . C22 . 122.1(9) yes
C21 . C22 . C23 . 119.2(10) yes
C21 . C22 . H221 . 120.1 no
C23 . C22 . H221 . 120.7 no
C22 . C23 . C24 . 120.0(10) yes
C22 . C23 . H231 . 120.2 no
C24 . C23 . H231 . 119.8 no
C23 . C24 . C25 . 118.3(11) yes
C23 . C24 . H241 . 121.6 no
C25 . C24 . H241 . 120.1 no
C24 . C25 . N13 . 122.2(9) yes
C24 . C25 . H251 . 119.7 no
N13 . C25 . H251 . 118.1 no
N14 . C31 . C32 . 123.5(9) yes
N14 . C31 . H311 . 118.1 no
C32 . C31 . H311 . 118.4 no
C31 . C32 . C33 . 117.7(9) yes
C31 . C32 . H321 . 121.2 no
C33 . C32 . H321 . 121.0 no
C32 . C33 . C34 . 119.0(9) yes
C32 . C33 . H331 . 119.7 no
C34 . C33 . H331 . 121.2 no
C33 . C34 . C35 . 120.1(9) yes
C33 . C34 . H341 . 120.0 no
C35 . C34 . H341 . 119.8 no
C34 . C35 . N14 . 122.1(8) yes
C34 . C35 . C36 . 124.0(8) yes
N14 . C35 . C36 . 113.9(7) yes
C35 . C36 . N15 . 114.6(7) yes
C35 . C36 . C37 . 125.0(8) yes
N15 . C36 . C37 . 120.3(8) yes
C36 . C37 . C38 . 117.9(9) yes
C36 . C37 . H371 . 120.5 no
C38 . C37 . H371 . 121.6 no
C37 . C38 . C39 . 122.0(8) yes
C37 . C38 . H381 . 118.9 no
C39 . C38 . H381 . 119.1 no
C38 . C39 . C40 . 116.2(8) yes
C38 . C39 . H391 . 121.8 no
C40 . C39 . H391 . 122.0 no
C39 . C40 . N15 . 121.9(8) yes
C39 . C40 . C41 . 123.5(8) yes
N15 . C40 . C41 . 114.6(7) yes
C40 . C41 . N16 . 114.3(7) yes
C40 . C41 . C42 . 123.7(8) yes
N16 . C41 . C42 . 122.0(8) yes
C41 . C42 . C43 . 119.2(9) yes
C41 . C42 . H421 . 120.0 no
C43 . C42 . H421 . 120.8 no
C42 . C43 . C44 . 120.2(9) yes
C42 . C43 . H431 . 120.1 no
C44 . C43 . H431 . 119.7 no
C43 . C44 . C45 . 117.4(9) yes
C43 . C44 . H441 . 121.4 no
C45 . C44 . H441 . 121.3 no
C44 . C45 . N16 . 124.0(9) yes
C44 . C45 . H451 . 118.9 no
N16 . C45 . H451 . 117.1 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 . Br1 2_666 2.4113(13) yes
Au1 . C1 2_666 2.060(7) yes
Au1 . Br1 . 2.4113(13) yes
Au1 . C1 . 2.060(7) yes
Au2 . Br2 2_656 2.4213(11) yes
Au2 . C2 2_656 2.056(7) yes
Au2 . Br2 . 2.4213(11) yes
Au2 . C2 . 2.056(7) yes
Au3 . Br3 . 2.4228(13) yes
Au3 . Br4 . 2.3993(16) yes
Au3 . C3 . 2.047(8) yes
Au3 . C4 . 2.069(7) yes
Br1 . Br2 . 3.6208(17) yes
Ni1 . N11 . 2.115(7) yes
Ni1 . N12 . 1.995(6) yes
Ni1 . N13 . 2.104(7) yes
Ni1 . N14 . 2.119(6) yes
Ni1 . N15 . 1.989(6) yes
Ni1 . N16 . 2.119(6) yes
N1 . C1 . 1.052(7) yes
N2 . C2 . 1.032(7) yes
N3 . C3 . 0.902(8) yes
N4 . C4 . 0.989(8) yes
N11 . C11 . 1.331(12) yes
N11 . C15 . 1.344(11) yes
N12 . C16 . 1.324(10) yes
N12 . C20 . 1.334(11) yes
N13 . C21 . 1.338(10) yes
N13 . C25 . 1.339(10) yes
N14 . C31 . 1.321(10) yes
N14 . C35 . 1.353(10) yes
N15 . C36 . 1.353(10) yes
N15 . C40 . 1.326(10) yes
N16 . C41 . 1.353(10) yes
N16 . C45 . 1.334(10) yes
C11 . C12 . 1.399(14) yes
C11 . H111 . 0.936 no
C12 . C13 . 1.330(17) yes
C12 . H121 . 0.933 no
C13 . C14 . 1.355(17) yes
C13 . H131 . 0.930 no
C14 . C15 . 1.397(13) yes
C14 . H141 . 0.930 no
C15 . C16 . 1.466(13) yes
C16 . C17 . 1.420(13) yes
C17 . C18 . 1.367(17) yes
C17 . H171 . 0.933 no
C18 . C19 . 1.352(16) yes
C18 . H181 . 0.933 no
C19 . C20 . 1.405(12) yes
C19 . H191 . 0.938 no
C20 . C21 . 1.500(13) yes
C21 . C22 . 1.365(13) yes
C22 . C23 . 1.359(15) yes
C22 . H221 . 0.929 no
C23 . C24 . 1.363(16) yes
C23 . H231 . 0.933 no
C24 . C25 . 1.379(14) yes
C24 . H241 . 0.930 no
C25 . H251 . 0.929 no
C31 . C32 . 1.386(13) yes
C31 . H311 . 0.932 no
C32 . C33 . 1.395(15) yes
C32 . H321 . 0.926 no
C33 . C34 . 1.342(13) yes
C33 . H331 . 0.929 no
C34 . C35 . 1.374(12) yes
C34 . H341 . 0.934 no
C35 . C36 . 1.482(11) yes
C36 . C37 . 1.395(11) yes
C37 . C38 . 1.374(14) yes
C37 . H371 . 0.937 no
C38 . C39 . 1.409(14) yes
C38 . H381 . 0.931 no
C39 . C40 . 1.395(11) yes
C39 . H391 . 0.937 no
C40 . C41 . 1.460(12) yes
C41 . C42 . 1.389(11) yes
C42 . C43 . 1.353(14) yes
C42 . H421 . 0.933 no
C43 . C44 . 1.384(14) yes
C43 . H431 . 0.934 no
C44 . C45 . 1.383(12) yes
C44 . H441 . 0.931 no
C45 . H451 . 0.933 no
