# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_global
_audit_block_doi                 10.5517/ccdc.csd.cc2240t2
_database_code_depnum_ccdc_archive 'CCDC 1910493'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8CC10277E 2019
loop_
_audit_author_name
_audit_author_address
'Joshua Alfred Hill'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-04-16 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;
_ccdc_journal_depnumber          ?

_audit_creation_date             2018-12-29
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 048jah14-
_chemical_name_systematic        
;
(bis)tetra(n-butyl)ammonium manganese(II) (tris)dicyanoaurate perchlorate
;
_chemical_melting_point          .

_cell_length_a                   21.4048(3)
_cell_length_b                   21.4048(2)
_cell_length_c                   21.3901(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9800.2(2)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/n c c'
_symmetry_space_group_name_Hall  '-P 4a 2ac'
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_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'


_cell_formula_units_Z            8

# Given Formula = C38 H72 Au3 Cl1 Mn1 N8 O4 
# Dc =      1.88 Fooo =   5336.00 Mu =     93.03 M =    693.16
# Found Formula = C38 H72 Au3 Cl1.00 Mn1 N8 O4.00 
# Dc =      1.88 FOOO =   5335.99 Mu =     93.03 M =    693.16

_chemical_formula_sum            'C38 H72 Au3 Cl1.00 Mn1 N8 O4.00'
_chemical_formula_moiety         'C38 H72 Au3 Cl1.00 Mn1 N8 O4.00'
_chemical_compound_source        .
_chemical_formula_weight         1386.32


_cell_measurement_reflns_used    37078
_cell_measurement_theta_min      2
_cell_measurement_theta_max      32
_cell_measurement_temperature    30

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.010

_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             5335.992
_exptl_absorpt_coefficient_mu    8.538

# Sheldrick geometric approximatio 0.91 0.91 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.04
_exptl_absorpt_correction_T_max  0.91
_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.
;
_diffrn_source                   Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_monochromator  Synchrotron
_diffrn_detector                 CCD
_diffrn_measurement_device       'CrystalLogic Kappa (3 circle)'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_radiation_wavelength     0.68890
_diffrn_measurement_method       'profile data from ω-scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  CRYSTALS
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      30
_diffrn_reflns_number            8625
_reflns_number_total             8625
_diffrn_reflns_av_R_equivalents  0.000
# Number of reflections without Friedels Law is 12151 
# Number of reflections with Friedels Law is 8625 
# Theoretical number of reflections is about 9098 


_diffrn_reflns_theta_min         1.844
_diffrn_reflns_theta_max         32.114
_diffrn_measured_fraction_theta_max 0.913

_diffrn_reflns_theta_full        25.370
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       13
_reflns_limit_h_min              0
_reflns_limit_h_max              22
_reflns_limit_k_min              0
_reflns_limit_k_max              32
_reflns_limit_l_min              0
_reflns_limit_l_max              32

_oxford_diffrn_Wilson_B_factor   2.04
_oxford_diffrn_Wilson_scale      4.74

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -15.97
_refine_diff_density_max         9.96


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         4677
_refine_ls_number_restraints     629
_refine_ls_number_parameters     228
_oxford_refine_ls_R_factor_ref   0.1142
_refine_ls_wR_factor_ref         0.1662
_refine_ls_goodness_of_fit_ref   1.0653
_refine_ls_shift/su_max          0.0059366
_refine_ls_shift/su_mean         0.0008734


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8625
_refine_ls_R_factor_all          0.1799
_refine_ls_wR_factor_all         0.2779

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5488
_refine_ls_R_factor_gt           0.1286
_refine_ls_wR_factor_gt          0.1923

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F) + ( 0.00P)² + 2.89P] 
 ,where P=(max(Fo,0) + 2Fc)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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
_atom_site_attached_hydrogens
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 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.64(5)
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
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
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
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





#==============================================================================
# start Validation Reply Form
#==============================================================================
_vrf_DIFMN02_I                   
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*2.00
RESPONSE: The structural refinement was challenging due to the presence of structured
diffuse scattering in the diffraction data and the significant disorder of 
light atoms in the presence of heavy atoms. The negative residual density could not
be located within CRYSTALS, however, it is expected that this negative density will
be associated with the disorder modelling of the perchlorate moieties where constraints
were used to maintain chemically meaningful molecular geometries.
;
_vrf_PLAT098_I                   
;
PROBLEM: Large Reported Min.  (Negative) Residual Density     -15.97 eA-3  
RESPONSE: The structural refinement was challenging due to the presence of structured
diffuse scattering in the diffraction data and the significant disorder of 
light atoms in the presence of heavy atoms. The negative residual density could not
be located within CRYSTALS, however, it is expected that this negative density will
be associated with the disorder modelling of the perchlorate moieties where constraints
were used to maintain chemically meaningful molecular geometries.
;
_vrf_PLAT342_I                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.10833 Ang.  
RESPONSE: Low bond precision due to large thermal ellipsoids of the
tetra(n-butyl)ammonium moiety. The decision was taken not to carry out
modelling of disorder through split sites.
;
_vrf_PLAT097_I                   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       9.96 eA-3  
RESPONSE: The largest positive residual density is found at 0.0804 Angstrom from Au3.
;
_vrf_PLAT242_I                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        N10 Check 
RESPONSE: The tetra(n-butyl)ammonium moiety is highly disordered. The large difference
in Ueq between the central nitrogen atom (N10) and its neighbours is reasonable in
this context.
;
_vrf_PLAT722_I                   
;
PROBLEM: Angle   Calc      177.00, Rep     180(20) Dev...       3.00 Degree
RESPONSE: Difference is within the standard uncertainty.
;
_vrf_DIFMN03_I                   
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*0.75
RESPONSE: Noted.
;
_vrf_DIFMX02_I                   
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
RESPONSE: Noted.
;
_vrf_PLAT041_I                   
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check 
RESPONSE: Calculated and reported sum formulae only differ due to decimal
places. Calc C38 H72 Au3 Cl Mn N8 O4 and reported 	C38 H72 Au3 Cl1.00 Mn1 N8 O4.00
;
_vrf_PLAT082_I                   
;
PROBLEM: High R1 Value ..................................       0.13 Report
RESPONSE: We consider this R1 value to be acceptable given the nature of the
refinement.
;
_vrf_PLAT084_I                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.28 Report
RESPONSE: We consider this wR2 value to be acceptable given the nature of the
refinement.
;
_vrf_PLAT230_I                   
;
PROBLEM: Hirshfeld Test Diff for    N10      --C20      .        5.1 s.u.  
RESPONSE: The tetra(n-butyl)ammonium moiety is highly disordered. In this context
it is reasonable to fail te Hirshfeld test.
;
_vrf_PLAT234_I                   
;
PROBLEM: Large Hirshfeld Difference N10      --C30      .       0.24 Ang.  
RESPONSE: The tetra(n-butyl)ammonium moiety is highly disordered. In this context
it is reasonable to fail te Hirshfeld test.
;
_vrf_PLAT241_I                   
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C20 Check 
RESPONSE: The tetra(n-butyl)ammonium moiety is highly disordered. The large difference
in Ueq between the central nitrogen atom (N10) and its neighbours is reasonable in
this context.
;
_vrf_PLAT260_I                   
;
PROBLEM: Large Average Ueq of Residue Including       N10      0.144 Check 
RESPONSE: Large thermal ellipsoids of the
tetra(n-butyl)ammonium moiety. The decision was taken not to carry out
modelling of disorder through split sites.
;
_vrf_PLAT360_I                   
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C30      - C31      .       1.43 Ang.  
RESPONSE: Noted.
;
_vrf_PLAT410_I                   
;
PROBLEM: Short Intra H...H Contact  H202     ..H512     .       1.93 Ang.  
RESPONSE: Noted.
;
_vrf_PLAT752_I                   
;
PROBLEM: Angle   Calc      170.00, Rep     170(20) ......  Senseless s.u.  
RESPONSE: ...
;
#==============================================================================
# end Validation Reply Form
#==============================================================================
_exptl_crystal_recrystallization_method 'Solution diffusion'
