#------------------------------------------------------------------------------
#$Date: 2019-04-26 01:10:50 +0300 (Fri, 26 Apr 2019) $
#$Revision: 214768 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/33/7123329.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_7123329
loop_
_publ_author_name
'Hill, Joshua A.'
'Murray, Claire A.'
'Tang, Chiu C.'
'Thygesen, Peter M. M.'
'Thompson, Amber L.'
'Goodwin, Andrew L.'
_publ_section_title
;
 Inorganic co-crystal formation and thermal disproportionation in a
 dicyanometallate ‘superperovskite’
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC10277E
_journal_year                    2019
_chemical_formula_moiety         'C38 H72 Au3 Cl1.00 Mn1 N8 O4.00'
_chemical_formula_sum            'C38 H72 Au3 Cl Mn N8 O4'
_chemical_formula_weight         1386.32
_chemical_name_systematic
;
(bis)tetra(n-butyl)ammonium manganese(II) (tris)dicyanoaurate perchlorate
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_block_doi                 10.5517/ccdc.csd.cc2240t2
_audit_creation_date             2018-12-29
_audit_creation_method           CRYSTALS_ver_14.61
_audit_update_record
;
2019-04-16 deposited with the CCDC.    2019-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.4048(3)
_cell_length_b                   21.4048(2)
_cell_length_c                   21.3901(2)
_cell_measurement_reflns_used    37078
_cell_measurement_temperature    30
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2
_cell_volume                     9800.21(19)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      30
_diffrn_detector                 CCD
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device       'CrystalLogic Kappa (3 circle)'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            8625
_diffrn_reflns_theta_full        25.370
_diffrn_reflns_theta_max         32.114
_diffrn_reflns_theta_min         1.844
_diffrn_source                   Synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.538
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.04
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5335.992
_exptl_crystal_recrystallization_method 'Solution diffusion'
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         9.96
_refine_diff_density_min         -15.97
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0653
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4677
_refine_ls_number_restraints     629
_refine_ls_R_factor_all          0.1799
_refine_ls_R_factor_gt           0.1286
_refine_ls_shift/su_max          0.0059366
_refine_ls_shift/su_mean         0.0008734
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F) + ( 0.00P)² + 2.89P] 
 ,where P=(max(Fo,0) + 2Fc)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2779
_refine_ls_wR_factor_gt          0.1923
_refine_ls_wR_factor_ref         0.1662
_reflns_limit_h_max              22
_reflns_limit_h_min              0
_reflns_limit_k_max              32
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                5488
_reflns_number_total             8625
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.04
_oxford_diffrn_Wilson_scale      4.74
_oxford_refine_ls_r_factor_ref   0.1142
_oxford_refine_ls_scale          0.64(5)
_oxford_reflns_number_all        8625
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title 048jah14-
_cod_data_source_file            c8cc10277e2.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        9800.2(2)
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        'C38 H72 Au3 Cl1.00 Mn1 N8 O4.00'
_cod_database_code               7123329
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y+1/2,x,z
y+1/2,-x,-z
-x+1/2,-y+1/2,z
x+1/2,y+1/2,-z
y,-x+1/2,z
-y,x+1/2,-z
-x+1/2,y,z+1/2
x+1/2,-y,-z+1/2
y,x,z+1/2
-y,-x,-z+1/2
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,x+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5000 0.5000 0.5000 0.0233 1.0000 Uani S . . .
Au2 Au 0.4953(5) 0.5047(5) 0.2500 0.0345 1.0000 Uani S T . .
Au3 Au 0.4968(6) 0.2498(8) 0.5055(6) 0.0355 1.0000 Uani . . . .
C4 C 0.341(13) 0.503(13) 0.506(12) 0.0504 1.0000 Uani . . . .
N5 N 0.397(11) 0.508(10) 0.506(11) 0.0382 1.0000 Uani . . . .
C6 C 0.494(12) 0.501(10) 0.343(13) 0.0420 1.0000 Uani . . . .
N7 N 0.494(11) 0.500(9) 0.398(10) 0.0374 1.0000 Uani . . . .
C8 C 0.495(12) 0.344(12) 0.504(12) 0.0362 1.0000 Uani . . . .
N9 N 0.492(11) 0.395(11) 0.501(10) 0.0365 1.0000 Uani . . . .
N10 N 0.4927(18) 0.289(3) 0.2589(19) 0.0736 1.0000 Uani D . . .
C20 C 0.467(3) 0.327(4) 0.204(3) 0.1514 1.0000 Uani D . . 2
C21 C 0.420(3) 0.300(4) 0.164(3) 0.1514 1.0000 Uani D . . 2
C22 C 0.382(3) 0.349(4) 0.129(3) 0.1515 1.0000 Uani D . . 2
C23 C 0.333(3) 0.330(4) 0.083(3) 0.1515 1.0000 Uani D . . 2
C30 C 0.553(3) 0.327(4) 0.290(4) 0.1664 1.0000 Uani D . . 3
C31 C 0.581(3) 0.299(4) 0.344(4) 0.1664 1.0000 Uani D . . 3
C32 C 0.624(3) 0.344(4) 0.380(4) 0.1664 1.0000 Uani D . . 3
C33 C 0.660(3) 0.322(4) 0.435(4) 0.1664 1.0000 Uani D . . 3
C40 C 0.514(3) 0.223(4) 0.235(3) 0.1432 1.0000 Uani D . . 4
C41 C 0.562(3) 0.222(4) 0.188(3) 0.1432 1.0000 Uani D . . 4
C42 C 0.573(3) 0.157(4) 0.162(3) 0.1432 1.0000 Uani D . . 4
C43 C 0.623(3) 0.146(4) 0.114(3) 0.1432 1.0000 Uani D . . 4
C50 C 0.443(4) 0.281(4) 0.307(4) 0.1327 1.0000 Uani D . . 5
C51 C 0.421(4) 0.338(4) 0.334(4) 0.1327 1.0000 Uani D . . 5
C52 C 0.369(4) 0.329(4) 0.382(4) 0.1327 1.0000 Uani D . . 5
C53 C 0.343(4) 0.383(4) 0.417(4) 0.1328 1.0000 Uani D . . 5
Cl60 Cl 0.2500 0.2500 0.2485 0.0500 0.3333 Uiso D . 1 .
O61 O 0.2099 0.1960 0.2475 0.0500 0.0833 Uiso D . 1 -1
O62 O 0.2468 0.2814 0.1890 0.0500 0.0833 Uiso D . 1 -1
O63 O 0.3134 0.2307 0.2602 0.0500 0.0833 Uiso D . 1 -1
O64 O 0.2299 0.2920 0.2971 0.0500 0.0833 Uiso D . 1 -1
Cl80 Cl 0.7572 0.2550 0.2565 0.0500 0.0833 Uiso D . 2 -1
O81 O 0.8021 0.3051 0.2555 0.0500 0.0833 Uiso D . 2 -1
O82 O 0.7572 0.2237 0.1969 0.0500 0.0833 Uiso D . 2 -1
O83 O 0.6959 0.2799 0.2687 0.0500 0.0833 Uiso D . 2 -1
O84 O 0.7737 0.2112 0.3048 0.0500 0.0833 Uiso D . 2 -1
Cl160 Cl 0.2500 0.2500 0.2485 0.0500 0.3333 Uiso D . 1 .
O161 O 0.2576 0.2563 0.3150 0.0500 0.0833 Uiso D . 1 -2
O162 O 0.1846 0.2534 0.2329 0.0500 0.0833 Uiso D . 1 -2
O163 O 0.2748 0.1907 0.2286 0.0500 0.0833 Uiso D . 1 -2
O164 O 0.2830 0.2997 0.2173 0.0500 0.0833 Uiso D . 1 -2
Cl180 Cl 0.7572 0.2550 0.2565 0.0500 0.0833 Uiso D . 2 -2
O181 O 0.7546 0.2429 0.1903 0.0500 0.0833 Uiso D . 2 -2
O182 O 0.8182 0.2785 0.2726 0.0500 0.0833 Uiso D . 2 -2
O183 O 0.7455 0.1980 0.2902 0.0500 0.0833 Uiso D . 2 -2
O184 O 0.7105 0.3006 0.2727 0.0500 0.0833 Uiso D . 2 -2
Cl260 Cl 0.2500 0.2500 0.2485 0.0500 0.3333 Uiso D . 1 .
O261 O 0.2557 0.2531 0.1815 0.0500 0.0833 Uiso D . 1 -3
O262 O 0.2275 0.1891 0.2662 0.0500 0.0833 Uiso D . 1 -3
O263 O 0.2066 0.2970 0.2695 0.0500 0.0833 Uiso D . 1 -3
O264 O 0.3102 0.2608 0.2767 0.0500 0.0833 Uiso D . 1 -3
Cl280 Cl 0.7572 0.2550 0.2565 0.0500 0.0833 Uiso D . 2 -3
O281 O 0.7966 0.2031 0.2397 0.0500 0.0833 Uiso D . 2 -3
O282 O 0.6972 0.2482 0.2268 0.0500 0.0833 Uiso D . 2 -3
O283 O 0.7859 0.3124 0.2362 0.0500 0.0833 Uiso D . 2 -3
O284 O 0.7491 0.2563 0.3232 0.0500 0.0833 Uiso D . 2 -3
H201 H 0.5016 0.3403 0.1793 0.1491 1.0000 Uiso DR . . 2
H202 H 0.4473 0.3628 0.2218 0.1491 1.0000 Uiso DR . . 2
H211 H 0.4421 0.2757 0.1347 0.1492 1.0000 Uiso DR . . 2
H212 H 0.3926 0.2745 0.1876 0.1492 1.0000 Uiso DR . . 2
H221 H 0.4106 0.3746 0.1073 0.1494 1.0000 Uiso DR . . 2
H222 H 0.3611 0.3735 0.1603 0.1494 1.0000 Uiso DR . . 2
H231 H 0.3135 0.3656 0.0660 0.1496 1.0000 Uiso DR . . 2
H232 H 0.3517 0.3059 0.0508 0.1496 1.0000 Uiso DR . . 2
H233 H 0.3022 0.3048 0.1038 0.1496 1.0000 Uiso DR . . 2
H301 H 0.5840 0.3319 0.2584 0.1663 1.0000 Uiso DR . . 3
H302 H 0.5394 0.3667 0.3037 0.1663 1.0000 Uiso DR . . 3
H311 H 0.6048 0.2648 0.3294 0.1662 1.0000 Uiso DR . . 3
H312 H 0.5496 0.2842 0.3722 0.1662 1.0000 Uiso DR . . 3
H321 H 0.6535 0.3584 0.3501 0.1663 1.0000 Uiso DR . . 3
H322 H 0.5984 0.3774 0.3933 0.1663 1.0000 Uiso DR . . 3
H331 H 0.6840 0.3552 0.4515 0.1663 1.0000 Uiso DR . . 3
H332 H 0.6866 0.2884 0.4234 0.1663 1.0000 Uiso DR . . 3
H333 H 0.6315 0.3074 0.4666 0.1663 1.0000 Uiso DR . . 3
H401 H 0.5270 0.1985 0.2698 0.1415 1.0000 Uiso DR . . 4
H402 H 0.4790 0.2046 0.2159 0.1415 1.0000 Uiso DR . . 4
H411 H 0.5989 0.2359 0.2079 0.1415 1.0000 Uiso DR . . 4
H412 H 0.5516 0.2494 0.1545 0.1415 1.0000 Uiso DR . . 4
H421 H 0.5821 0.1306 0.1962 0.1415 1.0000 Uiso DR . . 4
H422 H 0.5346 0.1439 0.1431 0.1415 1.0000 Uiso DR . . 4
H431 H 0.6234 0.1028 0.1027 0.1418 1.0000 Uiso DR . . 4
H432 H 0.6623 0.1570 0.1310 0.1418 1.0000 Uiso DR . . 4
H433 H 0.6148 0.1703 0.0779 0.1418 1.0000 Uiso DR . . 4
H501 H 0.4585 0.2543 0.3386 0.1302 1.0000 Uiso DR . . 5
H502 H 0.4077 0.2628 0.2875 0.1302 1.0000 Uiso DR . . 5
H511 H 0.4560 0.3566 0.3537 0.1303 1.0000 Uiso DR . . 5
H512 H 0.4061 0.3658 0.3019 0.1303 1.0000 Uiso DR . . 5
H521 H 0.3850 0.3007 0.4120 0.1305 1.0000 Uiso DR . . 5
H522 H 0.3351 0.3099 0.3602 0.1305 1.0000 Uiso DR . . 5
H531 H 0.3112 0.3693 0.4446 0.1308 1.0000 Uiso DR . . 5
H532 H 0.3752 0.4031 0.4398 0.1308 1.0000 Uiso DR . . 5
H533 H 0.3253 0.4124 0.3880 0.1308 1.0000 Uiso DR . . 5
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 0.0030 0.0020 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 0.0060 0.0030 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'
O 0.0100 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1410 0.1500 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn 0.3290 0.6900 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Au -1.7460 8.3930 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_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8CC10277E 2019
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N5 2_666 Mn1 N7 2_666 90(9) yes
N5 2_666 Mn1 N9 2_666 90(8) yes
N7 2_666 Mn1 N9 2_666 91(8) yes
N5 2_666 Mn1 N5 . 179.995 yes
N7 2_666 Mn1 N5 . 90(9) yes
N9 2_666 Mn1 N5 . 90(8) yes
N5 2_666 Mn1 N7 . 90(9) yes
N7 2_666 Mn1 N7 . 179.995 yes
N9 2_666 Mn1 N7 . 89(8) yes
N5 . Mn1 N7 . 90(9) yes
N5 2_666 Mn1 N9 . 90(8) yes
N7 2_666 Mn1 N9 . 89(8) yes
N9 2_666 Mn1 N9 . 179.995 yes
N5 . Mn1 N9 . 90(8) yes
N7 . Mn1 N9 . 91(8) yes
C6 12_665 Au2 C6 . 179(13) yes
C4 7_555 Au3 C8 . 180(10) yes
Au3 3_555 C4 N5 . 180(20) yes
Mn1 . N5 C4 . 170(20) yes
Au2 . C6 N7 . 180(20) yes
Mn1 . N7 C6 . 180(20) yes
Au3 . C8 N9 . 180(20) yes
Mn1 . N9 C8 . 170(20) yes
N10 . C20 C21 . 119.4(19) yes
N10 . C20 H201 . 107.1 no
C21 . C20 H201 . 110.2 no
N10 . C20 H202 . 105.4 no
C21 . C20 H202 . 104.9 no
H201 . C20 H202 . 109.5 no
C20 . C21 C22 . 112.918(13) yes
C20 . C21 H211 . 105.8 no
C22 . C21 H211 . 108.7 no
C20 . C21 H212 . 111.1 no
C22 . C21 H212 . 108.7 no
H211 . C21 H212 . 109.5 no
C21 . C22 C23 . 120.559(12) yes
C21 . C22 H221 . 106.7 no
C23 . C22 H221 . 106.6 no
C21 . C22 H222 . 106.7 no
C23 . C22 H222 . 106.6 no
H221 . C22 H222 . 109.5 no
C22 . C23 H231 . 109.5 no
C22 . C23 H232 . 109.4 no
H231 . C23 H232 . 109.5 no
C22 . C23 H233 . 109.4 no
H231 . C23 H233 . 109.4 no
H232 . C23 H233 . 109.5 no
N10 . C30 C31 . 116.4(18) yes
N10 . C30 H301 . 107.8 no
C31 . C30 H301 . 110.1 no
N10 . C30 H302 . 108.2 no
C31 . C30 H302 . 104.8 no
H301 . C30 H302 . 109.5 no
C30 . C31 C32 . 112.845(13) yes
C30 . C31 H311 . 105.8 no
C32 . C31 H311 . 108.7 no
C30 . C31 H312 . 111.2 no
C32 . C31 H312 . 108.7 no
H311 . C31 H312 . 109.5 no
C31 . C32 C33 . 120.586(13) yes
C31 . C32 H321 . 106.7 no
C33 . C32 H321 . 106.6 no
C31 . C32 H322 . 106.7 no
C33 . C32 H322 . 106.6 no
H321 . C32 H322 . 109.5 no
C32 . C33 H331 . 109.5 no
C32 . C33 H332 . 109.4 no
H331 . C33 H332 . 109.4 no
C32 . C33 H333 . 109.4 no
H331 . C33 H333 . 109.5 no
H332 . C33 H333 . 109.5 no
N10 . C40 C41 . 117(2) yes
N10 . C40 H401 . 109.3 no
C41 . C40 H401 . 110.0 no
N10 . C40 H402 . 106.2 no
C41 . C40 H402 . 104.7 no
H401 . C40 H402 . 109.5 no
C40 . C41 C42 . 112.785(13) yes
C40 . C41 H411 . 105.9 no
C42 . C41 H411 . 108.7 no
C40 . C41 H412 . 111.2 no
C42 . C41 H412 . 108.7 no
H411 . C41 H412 . 109.5 no
C41 . C42 C43 . 120.614(12) yes
C41 . C42 H421 . 106.6 no
C43 . C42 H421 . 106.6 no
C41 . C42 H422 . 106.7 no
C43 . C42 H422 . 106.6 no
H421 . C42 H422 . 109.5 no
C42 . C43 H431 . 109.5 no
C42 . C43 H432 . 109.5 no
H431 . C43 H432 . 109.5 no
C42 . C43 H433 . 109.5 no
H431 . C43 H433 . 109.5 no
H432 . C43 H433 . 109.5 no
N10 . C50 C51 . 115(2) yes
N10 . C50 H501 . 108.1 no
C51 . C50 H501 . 110.8 no
N10 . C50 H502 . 108.2 no
C51 . C50 H502 . 105.5 no
H501 . C50 H502 . 109.5 no
C50 . C51 C52 . 113.266(13) yes
C50 . C51 H511 . 105.5 no
C52 . C51 H511 . 108.8 no
C50 . C51 H512 . 110.8 no
C52 . C51 H512 . 108.8 no
H511 . C51 H512 . 109.5 no
C51 . C52 C53 . 120.426(13) yes
C51 . C52 H521 . 106.8 no
C53 . C52 H521 . 106.5 no
C51 . C52 H522 . 106.8 no
C53 . C52 H522 . 106.5 no
H521 . C52 H522 . 109.5 no
C52 . C53 H531 . 109.6 no
C52 . C53 H532 . 109.4 no
H531 . C53 H532 . 109.5 no
C52 . C53 H533 . 109.4 no
H531 . C53 H533 . 109.4 no
H532 . C53 H533 . 109.5 no
O61 . Cl60 O62 . 109.477 yes
O61 . Cl60 O63 . 109.501 yes
O62 . Cl60 O63 . 109.461 yes
O61 . Cl60 O64 . 109.456 yes
O62 . Cl60 O64 . 109.434 yes
O63 . Cl60 O64 . 109.499 yes
O81 . Cl80 O82 . 109.477 yes
O81 . Cl80 O83 . 109.504 yes
O82 . Cl80 O83 . 109.458 yes
O81 . Cl80 O84 . 109.458 yes
O82 . Cl80 O84 . 109.436 yes
O83 . Cl80 O84 . 109.496 yes
O161 . Cl160 O162 . 109.463 yes
O161 . Cl160 O163 . 109.456 yes
O162 . Cl160 O163 . 109.494 yes
O161 . Cl160 O164 . 109.442 yes
O162 . Cl160 O164 . 109.507 yes
O163 . Cl160 O164 . 109.466 yes
O181 . Cl180 O182 . 109.456 yes
O181 . Cl180 O183 . 109.446 yes
O182 . Cl180 O183 . 109.487 yes
O181 . Cl180 O184 . 109.458 yes
O182 . Cl180 O184 . 109.512 yes
O183 . Cl180 O184 . 109.467 yes
O261 . Cl260 O262 . 109.465 yes
O261 . Cl260 O263 . 109.459 yes
O262 . Cl260 O263 . 109.455 yes
O261 . Cl260 O264 . 109.435 yes
O262 . Cl260 O264 . 109.497 yes
O263 . Cl260 O264 . 109.516 yes
O281 . Cl280 O282 . 109.511 yes
O281 . Cl280 O283 . 109.451 yes
O282 . Cl280 O283 . 109.504 yes
O281 . Cl280 O284 . 109.467 yes
O282 . Cl280 O284 . 109.431 yes
O283 . Cl280 O284 . 109.463 yes
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
Mn1 N5 2_666 2.2(2) yes
Mn1 N7 2_666 2.2(2) yes
Mn1 N9 2_666 2.2(2) yes
Mn1 N5 . 2.2(2) yes
Mn1 N7 . 2.2(2) yes
Mn1 N9 . 2.2(2) yes
Au2 C6 12_665 2.0(3) yes
Au2 C6 . 2.0(3) yes
Au3 C4 7_555 1.9(3) yes
Au3 C8 . 2.0(2) yes
C4 N5 . 1.2(4) yes
C6 N7 . 1.2(3) yes
C8 N9 . 1.1(3) yes
N10 C20 . 1.54(10) yes
C20 C21 . 1.427(17) yes
C20 H201 . 0.950 no
C20 H202 . 0.950 no
C21 C22 . 1.524(17) yes
C21 H211 . 0.950 no
C21 H212 . 0.950 no
C22 C23 . 1.499(17) yes
C22 H221 . 0.950 no
C22 H222 . 0.950 no
C23 H231 . 0.950 no
C23 H232 . 0.950 no
C23 H233 . 0.950 no
C30 C31 . 1.427(17) yes
C30 H301 . 0.950 no
C30 H302 . 0.950 no
C31 C32 . 1.524(17) yes
C31 H311 . 0.950 no
C31 H312 . 0.950 no
C32 C33 . 1.499(17) yes
C32 H321 . 0.950 no
C32 H322 . 0.950 no
C33 H331 . 0.950 no
C33 H332 . 0.950 no
C33 H333 . 0.950 no
C40 C41 . 1.427(17) yes
C40 H401 . 0.950 no
C40 H402 . 0.950 no
C41 C42 . 1.524(17) yes
C41 H411 . 0.950 no
C41 H412 . 0.950 no
C42 C43 . 1.499(17) yes
C42 H421 . 0.950 no
C42 H422 . 0.950 no
C43 H431 . 0.950 no
C43 H432 . 0.950 no
C43 H433 . 0.950 no
C50 C51 . 1.427(17) yes
C50 H501 . 0.950 no
C50 H502 . 0.950 no
C51 C52 . 1.524(17) yes
C51 H511 . 0.950 no
C51 H512 . 0.950 no
C52 C53 . 1.499(17) yes
C52 H521 . 0.950 no
C52 H522 . 0.950 no
C53 H531 . 0.950 no
C53 H532 . 0.950 no
C53 H533 . 0.950 no
Cl60 O61 . 1.440 yes
Cl60 O62 . 1.439 yes
Cl60 O63 . 1.441 yes
Cl60 O64 . 1.440 yes
Cl80 O81 . 1.440 yes
Cl80 O82 . 1.439 yes
Cl80 O83 . 1.441 yes
Cl80 O84 . 1.440 yes
Cl160 O161 . 1.439 yes
Cl160 O162 . 1.441 yes
Cl160 O163 . 1.440 yes
Cl160 O164 . 1.440 yes
Cl180 O181 . 1.439 yes
Cl180 O182 . 1.441 yes
Cl180 O183 . 1.440 yes
Cl180 O184 . 1.440 yes
Cl260 O261 . 1.439 yes
Cl260 O262 . 1.440 yes
Cl260 O263 . 1.440 yes
Cl260 O264 . 1.441 yes
Cl280 O281 . 1.440 yes
Cl280 O282 . 1.441 yes
Cl280 O283 . 1.440 yes
Cl280 O284 . 1.439 yes
