# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_[Fe(bmtzpy)2][Ni(dmit)2]2_213K
_database_code_depnum_ccdc_archive 'CCDC 1056374'
_audit_update_record             
;
2015-03-26 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C26 H22 Fe N6 S4, 2(C6 Ni S10)'
_chemical_formula_sum            'C38 H22 Fe N6 Ni2 S24'
_chemical_formula_iupac          ?
_chemical_formula_weight         1505.32

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.776(3)
_cell_length_b                   13.616(2)
_cell_length_c                   35.453(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.2283(19)
_cell_angle_gamma                90
_cell_volume                     10907.(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.3162
_cell_measurement_theta_max      27.7285
_cell_measurement_temperature    213.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6064

_exptl_absorpt_coefficient_mu    1.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      213.(2)

_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Tourbo X-ray Source'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            29254
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_full        26.73
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       30

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             11534
_reflns_number_gt                9113
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0824
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_number_reflns         11534
_refine_ls_number_parameters     647
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²+10.5948P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.379
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.23152(13) -0.1213(2) 0.17667(9) 0.0345(7) Uani d . . . 1 . .
H H1A 0.2718 -0.1416 0.1747 0.052 Uiso calc U . R 1 . .
H H1B 0.2067 -0.1789 0.1776 0.052 Uiso calc U . R 1 . .
H H1C 0.2307 -0.0829 0.1997 0.052 Uiso calc U . R 1 . .
C C2 0.20895(11) -0.0604(2) 0.14292(8) 0.0266(6) Uani d . . . 1 . .
C C3 0.15075(12) 0.0034(2) 0.08614(8) 0.0315(7) Uani d . . . 1 . .
H H3 0.1242 0.0179 0.0644 0.038 Uiso calc U . R 1 . .
C C4 0.19738(11) 0.0603(2) 0.09987(7) 0.0244(6) Uani d . . . 1 . .
C C5 0.21609(11) 0.1552(2) 0.08685(7) 0.0258(6) Uani d . . . 1 . .
C C6 0.18888(13) 0.2116(3) 0.05720(8) 0.0383(8) Uani d . . . 1 . .
H H6 0.1545 0.189 0.0423 0.046 Uiso calc U . R 1 . .
C C7 0.21293(14) 0.3019(3) 0.04982(9) 0.0465(9) Uani d . . . 1 . .
H H7 0.1943 0.3414 0.0301 0.056 Uiso calc U . R 1 . .
C C8 0.26416(13) 0.3345(3) 0.07129(9) 0.0386(8) Uani d . . . 1 . .
H H8 0.281 0.3953 0.0662 0.046 Uiso calc U . R 1 . .
C C9 0.28987(12) 0.2752(2) 0.10050(8) 0.0266(6) Uani d . . . 1 . .
C C10 0.34361(11) 0.2943(2) 0.12616(8) 0.0243(6) Uani d . . . 1 . .
C C11 0.38101(12) 0.3723(2) 0.12714(8) 0.0319(7) Uani d . . . 1 . .
H H11 0.3764 0.4264 0.1106 0.038 Uiso calc U . R 1 . .
C C12 0.40879(12) 0.2465(2) 0.17509(8) 0.0273(6) Uani d . . . 1 . .
C C13 0.43972(13) 0.1908(3) 0.20762(9) 0.0427(8) Uani d . . . 1 . .
H H13A 0.4139 0.1844 0.2273 0.064 Uiso calc U . R 1 . .
H H13B 0.4754 0.2256 0.2177 0.064 Uiso calc U . R 1 . .
H H13C 0.45 0.1261 0.1991 0.064 Uiso calc U . R 1 . .
C C14 0.34189(12) 0.0830(3) 0.05169(8) 0.0351(7) Uani d . . . 1 . .
H H14A 0.2991 0.0793 0.0496 0.053 Uiso calc U . R 1 . .
H H14B 0.3552 0.0579 0.0286 0.053 Uiso calc U . R 1 . .
H H14C 0.3543 0.1509 0.0554 0.053 Uiso calc U . R 1 . .
C C15 0.36813(11) 0.0233(2) 0.08468(8) 0.0274(6) Uani d . . . 1 . .
C C16 0.42820(12) -0.0915(2) 0.12561(9) 0.0323(7) Uani d . . . 1 . .
H H16 0.4544 -0.1387 0.1375 0.039 Uiso calc U . R 1 . .
C C17 0.39043(11) -0.0371(2) 0.14334(8) 0.0259(6) Uani d . . . 1 . .
C C18 0.38119(11) -0.0361(2) 0.18324(8) 0.0261(6) Uani d . . . 1 . .
C C19 0.41052(13) -0.0924(2) 0.21232(9) 0.0349(7) Uani d . . . 1 . .
H H19 0.4391 -0.1388 0.2073 0.042 Uiso calc U . R 1 . .
C C20 0.39662(14) -0.0787(2) 0.24889(9) 0.0406(8) Uani d . . . 1 . .
H H20 0.4163 -0.1155 0.2691 0.049 Uiso calc U . R 1 . .
C C21 0.35412(14) -0.0113(2) 0.25585(9) 0.0361(7) Uani d . . . 1 . .
H H21 0.3441 -0.0027 0.2805 0.043 Uiso calc U . R 1 . .
C C22 0.32660(12) 0.0433(2) 0.22590(8) 0.0256(6) Uani d . . . 1 . .
C C23 0.28189(12) 0.1188(2) 0.22719(7) 0.0259(6) Uani d . . . 1 . .
C C24 0.25633(13) 0.1532(2) 0.25724(8) 0.0335(7) Uani d . . . 1 . .
H H24 0.2664 0.1332 0.2826 0.04 Uiso calc U . R 1 . .
C C25 0.21868(11) 0.2259(2) 0.19615(8) 0.0257(6) Uani d . . . 1 . .
C C26 0.18529(12) 0.2854(2) 0.16532(8) 0.0328(7) Uani d . . . 1 . .
H H26A 0.2125 0.328 0.1541 0.049 Uiso calc U . R 1 . .
H H26B 0.1559 0.325 0.1759 0.049 Uiso calc U . R 1 . .
H H26C 0.1658 0.242 0.146 0.049 Uiso calc U . R 1 . .
C C27 0.02199(11) 0.1331(2) 0.06888(8) 0.0261(6) Uani d . . . 1 . .
C C28 0.02751(12) 0.1668(2) 0.14192(8) 0.0294(7) Uani d . . . 1 . .
C C29 0.00983(11) 0.0451(2) 0.08442(8) 0.0272(6) Uani d . . . 1 . .
C C30 0.52841(12) 0.1144(2) 0.07255(9) 0.0366(8) Uani d . . . 1 . .
C C31 0.57753(14) 0.1331(3) 0.14243(10) 0.0450(9) Uani d . . . 1 . .
C C32 0.55920(12) 0.0291(2) 0.08012(9) 0.0335(7) Uani d . . . 1 . .
C C33 0.11362(14) -0.0225(3) 0.25740(9) 0.0403(8) Uani d . . . 1 . .
C C34 0.14042(12) 0.0931(2) 0.31586(8) 0.0268(6) Uani d . . . 1 . .
C C35 0.26065(12) 0.3042(2) 0.44912(8) 0.0276(6) Uani d . . . 1 . .
C C36 0.33258(13) 0.3626(3) 0.50814(9) 0.0368(8) Uani d . . . 1 . .
C C37 0.30450(12) 0.2358(2) 0.45343(8) 0.0292(7) Uani d . . . 1 . .
C C38 0.18483(12) 0.0270(2) 0.31812(8) 0.0271(6) Uani d . . . 1 . .
Fe Fe1 0.30185(2) 0.10879(3) 0.14943(2) 0.01896(9) Uani d . . . 1 . .
N N1 0.23127(9) 0.02238(17) 0.13221(6) 0.0225(5) Uani d . . . 1 . .
N N2 0.26554(9) 0.18783(17) 0.10828(6) 0.0224(5) Uani d . . . 1 . .
N N3 0.35949(9) 0.22229(17) 0.15358(6) 0.0227(5) Uani d . . . 1 . .
N N4 0.35577(9) 0.02963(17) 0.12014(6) 0.0228(5) Uani d . . . 1 . .
N N5 0.33998(9) 0.03001(17) 0.19015(6) 0.0224(5) Uani d . . . 1 . .
N N6 0.26043(9) 0.16155(17) 0.19220(6) 0.0218(5) Uani d . . . 1 . .
Ni Ni1 0 0 0 0.02649(12) Uani d . P S 1 . .
Ni Ni2 0.5 0 0 0.03457(14) Uani d . P S 1 . .
Ni Ni3 0.22296(2) 0.16223(3) 0.38474(2) 0.02640(9) Uani d . . . 1 . .
S S1 0.14687(3) -0.09775(6) 0.11371(2) 0.03589(19) Uani d . . . 1 . .
S S2 0.43745(3) 0.35719(6) 0.16291(2) 0.03577(19) Uani d . . . 1 . .
S S3 0.42158(3) -0.06232(6) 0.07877(2) 0.03588(19) Uani d . . . 1 . .
S S4 0.20362(3) 0.23771(6) 0.24232(2) 0.03672(19) Uani d . . . 1 . .
S S5 0.02415(3) 0.14577(6) 0.02095(2) 0.03284(18) Uani d . . . 1 . .
S S6 0.03672(3) 0.23056(6) 0.10080(2) 0.03246(18) Uani d . . . 1 . .
S S7 0.03375(4) 0.21796(7) 0.18434(2) 0.0395(2) Uani d . . . 1 . .
S S8 0.01087(3) 0.04390(6) 0.13364(2) 0.03201(17) Uani d . . . 1 . .
S S9 -0.00312(3) -0.05840(6) 0.05689(2) 0.02975(17) Uani d . . . 1 . .
S S10 0.48865(3) 0.13595(7) 0.02918(2) 0.0419(2) Uani d . . . 1 . .
S S11 0.53236(4) 0.20005(7) 0.10886(3) 0.0493(2) Uani d . . . 1 . .
S S12 0.60084(5) 0.17949(9) 0.18438(3) 0.0624(3) Uani d . . . 1 . .
S S13 0.59524(3) 0.01803(7) 0.12632(2) 0.0382(2) Uani d . . . 1 . .
S S14 0.56126(3) -0.05991(7) 0.04597(2) 0.0376(2) Uani d . . . 1 . .
S S15 0.08273(5) -0.07835(9) 0.21908(3) 0.0672(3) Uani d . . . 1 . .
S S16 0.08394(3) 0.07840(6) 0.27801(2) 0.03404(18) Uani d . . . 1 . .
S S17 0.14036(3) 0.18733(6) 0.34824(2) 0.03451(18) Uani d . . . 1 . .
S S18 0.20398(3) 0.29699(6) 0.41286(2) 0.03357(18) Uani d . . . 1 . .
S S19 0.26646(3) 0.39946(6) 0.48232(2) 0.03497(18) Uani d . . . 1 . .
S S20 0.36405(4) 0.42207(9) 0.54514(3) 0.0592(3) Uani d . . . 1 . .
S S21 0.36113(3) 0.25575(7) 0.49048(2) 0.0404(2) Uani d . . . 1 . .
S S22 0.30315(3) 0.13713(6) 0.42340(2) 0.03517(19) Uani d . . . 1 . .
S S23 0.24498(3) 0.03384(6) 0.35302(2) 0.03079(17) Uani d . . . 1 . .
S S24 0.17999(3) -0.06260(6) 0.28261(2) 0.03708(19) Uani d . . . 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C2 . 1.493(4) ?
C1 H1A . 0.97 ?
C1 H1B . 0.97 ?
C1 H1C . 0.97 ?
C2 N1 . 1.312(4) ?
C2 S1 . 1.721(3) ?
C3 C4 . 1.355(4) ?
C3 S1 . 1.697(3) ?
C3 H3 . 0.94 ?
C4 N1 . 1.398(3) ?
C4 C5 . 1.454(4) ?
C5 N2 . 1.352(3) ?
C5 C6 . 1.384(4) ?
C6 C7 . 1.384(5) ?
C6 H6 . 0.94 ?
C7 C8 . 1.384(4) ?
C7 H7 . 0.94 ?
C8 C9 . 1.384(4) ?
C8 H8 . 0.94 ?
C9 N2 . 1.355(4) ?
C9 C10 . 1.454(4) ?
C10 C11 . 1.360(4) ?
C10 N3 . 1.396(3) ?
C11 S2 . 1.701(3) ?
C11 H11 . 0.94 ?
C12 N3 . 1.317(3) ?
C12 C13 . 1.482(4) ?
C12 S2 . 1.719(3) ?
C13 H13A . 0.97 ?
C13 H13B . 0.97 ?
C13 H13C . 0.97 ?
C14 C15 . 1.487(4) ?
C14 H14A . 0.97 ?
C14 H14B . 0.97 ?
C14 H14C . 0.97 ?
C15 N4 . 1.325(3) ?
C15 S3 . 1.718(3) ?
C16 C17 . 1.349(4) ?
C16 S3 . 1.696(3) ?
C16 H16 . 0.94 ?
C17 N4 . 1.400(3) ?
C17 C18 . 1.456(4) ?
C18 N5 . 1.345(3) ?
C18 C19 . 1.387(4) ?
C19 C20 . 1.385(4) ?
C19 H19 . 0.94 ?
C20 C21 . 1.378(5) ?
C20 H20 . 0.94 ?
C21 C22 . 1.380(4) ?
C21 H21 . 0.94 ?
C22 N5 . 1.353(3) ?
C22 C23 . 1.452(4) ?
C23 C24 . 1.360(4) ?
C23 N6 . 1.401(3) ?
C24 S4 . 1.698(3) ?
C24 H24 . 0.94 ?
C25 N6 . 1.313(3) ?
C25 C26 . 1.490(4) ?
C25 S4 . 1.722(3) ?
C26 H26A . 0.97 ?
C26 H26B . 0.97 ?
C26 H26C . 0.97 ?
C27 C29 . 1.362(4) ?
C27 S5 . 1.715(3) ?
C27 S6 . 1.749(3) ?
C28 S7 . 1.647(3) ?
C28 S6 . 1.732(3) ?
C28 S8 . 1.733(3) ?
C29 S9 . 1.718(3) ?
C29 S8 . 1.742(3) ?
C30 C32 . 1.365(4) ?
C30 S10 . 1.709(3) ?
C30 S11 . 1.731(4) ?
C31 S12 . 1.641(4) ?
C31 S11 . 1.731(3) ?
C31 S13 . 1.733(4) ?
C32 S14 . 1.718(4) ?
C32 S13 . 1.744(3) ?
C33 S15 . 1.636(3) ?
C33 S16 . 1.733(3) ?
C33 S24 . 1.744(3) ?
C34 C38 . 1.349(4) ?
C34 S17 . 1.722(3) ?
C34 S16 . 1.750(3) ?
C35 C37 . 1.360(4) ?
C35 S18 . 1.706(3) ?
C35 S19 . 1.745(3) ?
C36 S20 . 1.629(3) ?
C36 S19 . 1.735(3) ?
C36 S21 . 1.741(3) ?
C37 S22 . 1.713(3) ?
C37 S21 . 1.742(3) ?
C38 S23 . 1.729(3) ?
C38 S24 . 1.746(3) ?
Fe1 N2 . 1.915(2) ?
Fe1 N5 . 1.916(2) ?
Fe1 N6 . 2.016(2) ?
Fe1 N4 . 2.017(2) ?
Fe1 N3 . 2.021(2) ?
Fe1 N1 . 2.023(2) ?
Ni1 S5 5 2.1657(8) ?
Ni1 S5 . 2.1658(8) ?
Ni1 S9 . 2.1775(8) ?
Ni1 S9 5 2.1776(8) ?
Ni2 S10 5_655 2.1519(10) ?
Ni2 S10 . 2.1519(10) ?
Ni2 S14 . 2.1671(8) ?
Ni2 S14 5_655 2.1671(8) ?
Ni3 S18 . 2.1576(9) ?
Ni3 S22 . 2.1683(8) ?
Ni3 S23 . 2.1712(9) ?
Ni3 S17 . 2.1720(8) ?

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
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C1 . . 127.0(2) ?
N1 C2 S1 . . 113.5(2) ?
C1 C2 S1 . . 119.5(2) ?
C4 C3 S1 . . 110.6(2) ?
C4 C3 H3 . . 124.7 ?
S1 C3 H3 . . 124.7 ?
C3 C4 N1 . . 114.3(3) ?
C3 C4 C5 . . 130.0(3) ?
N1 C4 C5 . . 115.8(2) ?
N2 C5 C6 . . 120.4(3) ?
N2 C5 C4 . . 111.7(2) ?
C6 C5 C4 . . 127.8(3) ?
C5 C6 C7 . . 119.1(3) ?
C5 C6 H6 . . 120.4 ?
C7 C6 H6 . . 120.4 ?
C8 C7 C6 . . 120.5(3) ?
C8 C7 H7 . . 119.8 ?
C6 C7 H7 . . 119.8 ?
C7 C8 C9 . . 118.2(3) ?
C7 C8 H8 . . 120.9 ?
C9 C8 H8 . . 120.9 ?
N2 C9 C8 . . 121.3(3) ?
N2 C9 C10 . . 111.3(2) ?
C8 C9 C10 . . 127.4(3) ?
C11 C10 N3 . . 115.1(2) ?
C11 C10 C9 . . 129.1(3) ?
N3 C10 C9 . . 115.7(2) ?
C10 C11 S2 . . 109.7(2) ?
C10 C11 H11 . . 125.2 ?
S2 C11 H11 . . 125.2 ?
N3 C12 C13 . . 127.6(3) ?
N3 C12 S2 . . 113.4(2) ?
C13 C12 S2 . . 119.0(2) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C15 C14 H14A . . 109.5 ?
C15 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C15 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
N4 C15 C14 . . 126.8(3) ?
N4 C15 S3 . . 113.5(2) ?
C14 C15 S3 . . 119.8(2) ?
C17 C16 S3 . . 110.2(2) ?
C17 C16 H16 . . 124.9 ?
S3 C16 H16 . . 124.9 ?
C16 C17 N4 . . 115.3(3) ?
C16 C17 C18 . . 129.5(3) ?
N4 C17 C18 . . 115.2(2) ?
N5 C18 C19 . . 121.1(3) ?
N5 C18 C17 . . 111.9(2) ?
C19 C18 C17 . . 127.0(3) ?
C20 C19 C18 . . 118.4(3) ?
C20 C19 H19 . . 120.8 ?
C18 C19 H19 . . 120.8 ?
C21 C20 C19 . . 120.4(3) ?
C21 C20 H20 . . 119.8 ?
C19 C20 H20 . . 119.8 ?
C20 C21 C22 . . 118.8(3) ?
C20 C21 H21 . . 120.6 ?
C22 C21 H21 . . 120.6 ?
N5 C22 C21 . . 121.0(3) ?
N5 C22 C23 . . 111.4(2) ?
C21 C22 C23 . . 127.6(3) ?
C24 C23 N6 . . 114.5(3) ?
C24 C23 C22 . . 129.8(3) ?
N6 C23 C22 . . 115.7(2) ?
C23 C24 S4 . . 110.2(2) ?
C23 C24 H24 . . 124.9 ?
S4 C24 H24 . . 124.9 ?
N6 C25 C26 . . 126.5(2) ?
N6 C25 S4 . . 113.4(2) ?
C26 C25 S4 . . 120.1(2) ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C29 C27 S5 . . 121.4(2) ?
C29 C27 S6 . . 116.0(2) ?
S5 C27 S6 . . 122.57(17) ?
S7 C28 S6 . . 123.44(19) ?
S7 C28 S8 . . 123.70(18) ?
S6 C28 S8 . . 112.86(17) ?
C27 C29 S9 . . 121.4(2) ?
C27 C29 S8 . . 115.8(2) ?
S9 C29 S8 . . 122.75(17) ?
C32 C30 S10 . . 121.6(3) ?
C32 C30 S11 . . 116.7(2) ?
S10 C30 S11 . . 121.69(19) ?
S12 C31 S11 . . 121.1(2) ?
S12 C31 S13 . . 125.8(2) ?
S11 C31 S13 . . 113.1(2) ?
C30 C32 S14 . . 121.4(2) ?
C30 C32 S13 . . 115.3(3) ?
S14 C32 S13 . . 123.30(19) ?
S15 C33 S16 . . 124.6(2) ?
S15 C33 S24 . . 122.3(2) ?
S16 C33 S24 . . 113.02(18) ?
C38 C34 S17 . . 121.4(2) ?
C38 C34 S16 . . 116.3(2) ?
S17 C34 S16 . . 122.28(17) ?
C37 C35 S18 . . 121.4(2) ?
C37 C35 S19 . . 116.1(2) ?
S18 C35 S19 . . 122.49(17) ?
S20 C36 S19 . . 123.1(2) ?
S20 C36 S21 . . 123.94(19) ?
S19 C36 S21 . . 113.00(17) ?
C35 C37 S22 . . 120.8(2) ?
C35 C37 S21 . . 116.2(2) ?
S22 C37 S21 . . 122.99(17) ?
C34 C38 S23 . . 121.8(2) ?
C34 C38 S24 . . 116.4(2) ?
S23 C38 S24 . . 121.74(17) ?
N2 Fe1 N5 . . 178.62(9) ?
N2 Fe1 N6 . . 100.06(9) ?
N5 Fe1 N6 . . 81.00(9) ?
N2 Fe1 N4 . . 98.08(9) ?
N5 Fe1 N4 . . 80.86(9) ?
N6 Fe1 N4 . . 161.86(9) ?
N2 Fe1 N3 . . 80.80(9) ?
N5 Fe1 N3 . . 98.31(9) ?
N6 Fe1 N3 . . 91.94(9) ?
N4 Fe1 N3 . . 90.81(9) ?
N2 Fe1 N1 . . 81.16(9) ?
N5 Fe1 N1 . . 99.75(9) ?
N6 Fe1 N1 . . 90.28(9) ?
N4 Fe1 N1 . . 92.64(9) ?
N3 Fe1 N1 . . 161.93(9) ?
C2 N1 C4 . . 111.1(2) ?
C2 N1 Fe1 . . 137.24(19) ?
C4 N1 Fe1 . . 111.64(18) ?
C5 N2 C9 . . 120.5(2) ?
C5 N2 Fe1 . . 119.52(19) ?
C9 N2 Fe1 . . 119.99(17) ?
C12 N3 C10 . . 110.8(2) ?
C12 N3 Fe1 . . 137.0(2) ?
C10 N3 Fe1 . . 112.16(17) ?
C15 N4 C17 . . 110.1(2) ?
C15 N4 Fe1 . . 137.6(2) ?
C17 N4 Fe1 . . 112.26(18) ?
C18 N5 C22 . . 120.3(2) ?
C18 N5 Fe1 . . 119.86(19) ?
C22 N5 Fe1 . . 119.81(19) ?
C25 N6 C23 . . 111.0(2) ?
C25 N6 Fe1 . . 137.01(19) ?
C23 N6 Fe1 . . 111.94(17) ?
S5 Ni1 S5 5 . 180.0 ?
S5 Ni1 S9 5 . 86.94(3) ?
S5 Ni1 S9 . . 93.06(3) ?
S5 Ni1 S9 5 5 93.06(3) ?
S5 Ni1 S9 . 5 86.94(3) ?
S9 Ni1 S9 . 5 180.0 ?
S10 Ni2 S10 5_655 . 180.0 ?
S10 Ni2 S14 5_655 . 86.15(3) ?
S10 Ni2 S14 . . 93.85(3) ?
S10 Ni2 S14 5_655 5_655 93.85(3) ?
S10 Ni2 S14 . 5_655 86.15(3) ?
S14 Ni2 S14 . 5_655 180.0 ?
S18 Ni3 S22 . . 92.50(3) ?
S18 Ni3 S23 . . 175.36(4) ?
S22 Ni3 S23 . . 88.25(3) ?
S18 Ni3 S17 . . 86.14(3) ?
S22 Ni3 S17 . . 177.37(4) ?
S23 Ni3 S17 . . 93.29(3) ?
C3 S1 C2 . . 90.49(14) ?
C11 S2 C12 . . 91.06(14) ?
C16 S3 C15 . . 90.95(14) ?
C24 S4 C25 . . 90.87(14) ?
C27 S5 Ni1 . . 102.14(10) ?
C28 S6 C27 . . 97.53(14) ?
C28 S8 C29 . . 97.80(14) ?
C29 S9 Ni1 . . 101.74(10) ?
C30 S10 Ni2 . . 101.69(12) ?
C31 S11 C30 . . 97.32(17) ?
C31 S13 C32 . . 97.44(16) ?
C32 S14 Ni2 . . 101.08(10) ?
C33 S16 C34 . . 97.21(14) ?
C34 S17 Ni3 . . 101.92(10) ?
C35 S18 Ni3 . . 102.75(11) ?
C36 S19 C35 . . 97.35(15) ?
C36 S21 C37 . . 97.26(14) ?
C37 S22 Ni3 . . 102.54(10) ?
C38 S23 Ni3 . . 101.56(10) ?
C33 S24 C38 . . 97.07(15) ?

####################################################################### 
# 
# 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_[Fe(bmtzpy)2][Ni(dmit)2]2_400K
_database_code_depnum_ccdc_archive 'CCDC 1056375'
_audit_update_record             
;
2015-03-26 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C26 H22 Fe N6 S4, 2(C6 Ni S10)'
_chemical_formula_sum            'C38 H22 Fe N6 Ni2 S24'
_chemical_formula_iupac          ?
_chemical_formula_weight         1505.32

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.117(5)
_cell_length_b                   13.501(3)
_cell_length_c                   35.467(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.911(3)
_cell_angle_gamma                90
_cell_volume                     11438.(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4073
_cell_measurement_theta_min      2.3191
_cell_measurement_theta_max      21.7127
_cell_measurement_temperature    400.(2)

_exptl_crystal_description       black
_exptl_crystal_colour            needle
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6064

_exptl_absorpt_coefficient_mu    1.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      400.(2)

_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Tourbo X-ray Source'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            26076
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.1137
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       40

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             9735
_reflns_number_gt                4512
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1877
_refine_ls_R_factor_gt           0.0783
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1838
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_number_reflns         9735
_refine_ls_number_parameters     647
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+40.7343P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.2215(4) -0.1293(7) 0.1704(3) 0.102(3) Uani d . . . 1 . .
H H1A 0.2611 -0.1371 0.1708 0.153 Uiso calc U . R 1 . .
H H1B 0.2039 -0.1932 0.1693 0.153 Uiso calc U . R 1 . .
H H1C 0.2143 -0.0955 0.1931 0.153 Uiso calc U . R 1 . .
C C2 0.1982(4) -0.0703(8) 0.1364(3) 0.082(3) Uani d . . . 1 . .
C C3 0.1451(5) -0.0021(10) 0.0802(3) 0.106(4) Uani d . . . 1 . .
H H3 0.1206 0.0136 0.0585 0.128 Uiso calc U . R 1 . .
C C4 0.1895(4) 0.0515(9) 0.0934(3) 0.081(3) Uani d . . . 1 . .
C C5 0.2079(5) 0.1436(10) 0.0788(3) 0.098(3) Uani d . . . 1 . .
C C6 0.1791(5) 0.1999(13) 0.0484(3) 0.157(6) Uani d . . . 1 . .
H H6 0.1458 0.1792 0.0343 0.188 Uiso calc U . R 1 . .
C C7 0.2059(10) 0.2919(15) 0.0414(5) 0.189(9) Uani d . . . 1 . .
H H7 0.1892 0.3319 0.0217 0.227 Uiso calc U . R 1 . .
C C8 0.2548(9) 0.3237(15) 0.0621(6) 0.187(8) Uani d . . . 1 . .
H H8 0.2702 0.3843 0.0565 0.224 Uiso calc U . R 1 . .
C C9 0.2804(8) 0.2672(10) 0.0904(4) 0.118(5) Uani d . . . 1 . .
C C10 0.3320(8) 0.2917(10) 0.1142(5) 0.120(4) Uani d . . . 1 . .
C C11 0.3662(7) 0.3748(10) 0.1117(4) 0.148(6) Uani d . . . 1 . .
H H11 0.3596 0.4251 0.0937 0.177 Uiso calc U . R 1 . .
C C12 0.3951(7) 0.2633(10) 0.1632(5) 0.139(5) Uani d . . . 1 . .
C C13 0.4250(6) 0.2133(13) 0.1969(4) 0.192(7) Uani d . . . 1 . .
H H13A 0.4331 0.1463 0.1904 0.288 Uiso calc U . R 1 . .
H H13B 0.402 0.2133 0.2169 0.288 Uiso calc U . R 1 . .
H H13C 0.4593 0.2477 0.2052 0.288 Uiso calc U . R 1 . .
C C14 0.3442(4) 0.0501(8) 0.0497(2) 0.107(3) Uani d . . . 1 . .
H H14A 0.3043 0.0514 0.0493 0.16 Uiso calc U . R 1 . .
H H14B 0.3531 0.0172 0.0273 0.16 Uiso calc U . R 1 . .
H H14C 0.3582 0.1167 0.0503 0.16 Uiso calc U . R 1 . .
C C15 0.3704(3) -0.0041(7) 0.0841(3) 0.079(3) Uani d . . . 1 . .
C C16 0.4265(4) -0.1072(7) 0.1287(3) 0.097(3) Uani d . . . 1 . .
H H16 0.4514 -0.151 0.1425 0.116 Uiso calc U . R 1 . .
C C17 0.3891(4) -0.0514(7) 0.1439(3) 0.075(2) Uani d . . . 1 . .
C C18 0.3795(4) -0.0463(8) 0.1838(3) 0.082(3) Uani d . . . 1 . .
C C19 0.4080(5) -0.1001(8) 0.2135(4) 0.113(4) Uani d . . . 1 . .
H H19 0.4357 -0.1451 0.2092 0.135 Uiso calc U . R 1 . .
C C20 0.3944(6) -0.0854(10) 0.2497(4) 0.130(4) Uani d . . . 1 . .
H H20 0.4134 -0.1206 0.2701 0.156 Uiso calc U . R 1 . .
C C21 0.3535(6) -0.0197(9) 0.2558(3) 0.116(4) Uani d . . . 1 . .
H H21 0.3439 -0.011 0.2801 0.139 Uiso calc U . R 1 . .
C C22 0.3265(5) 0.0336(8) 0.2256(3) 0.086(3) Uani d . . . 1 . .
C C23 0.2834(5) 0.1080(8) 0.2275(3) 0.084(3) Uani d . . . 1 . .
C C24 0.2619(5) 0.1427(8) 0.2583(3) 0.114(4) Uani d . . . 1 . .
H H24 0.2742 0.1231 0.2832 0.137 Uiso calc U . R 1 . .
C C25 0.2194(4) 0.2114(8) 0.1994(3) 0.087(3) Uani d . . . 1 . .
C C26 0.1848(4) 0.2681(8) 0.1691(3) 0.111(3) Uani d . . . 1 . .
H H26A 0.2087 0.3071 0.1554 0.166 Uiso calc U . R 1 . .
H H26B 0.1599 0.311 0.1804 0.166 Uiso calc U . R 1 . .
H H26C 0.1634 0.2231 0.152 0.166 Uiso calc U . R 1 . .
C C27 0.0213(3) 0.1341(7) 0.0694(2) 0.071(2) Uani d . . . 1 . .
C C28 0.0282(3) 0.1642(7) 0.1427(3) 0.085(3) Uani d . . . 1 . .
C C29 0.0095(3) 0.0442(7) 0.0846(2) 0.073(2) Uani d . . . 1 . .
C C30 0.5214(5) 0.1080(13) 0.0736(5) 0.153(5) Uani d . . . 1 . .
C C31 0.5665(6) 0.1267(13) 0.1441(5) 0.186(7) Uani d . . . 1 . .
C C32 0.5548(4) 0.0239(12) 0.0805(4) 0.135(5) Uani d . . . 1 . .
C C33 0.1164(5) -0.0305(9) 0.2557(3) 0.127(4) Uani d . . . 1 . .
C C34 0.1442(4) 0.0804(7) 0.3153(2) 0.087(3) Uani d . . . 1 . .
C C35 0.2656(4) 0.2864(7) 0.4483(2) 0.081(3) Uani d . . . 1 . .
C C36 0.3385(4) 0.3455(8) 0.5052(3) 0.101(3) Uani d . . . 1 . .
C C37 0.3065(4) 0.2162(7) 0.4515(2) 0.084(3) Uani d . . . 1 . .
C C38 0.1861(4) 0.0153(7) 0.3160(2) 0.091(3) Uani d . . . 1 . .
Fe Fe1 0.29614(5) 0.09741(9) 0.14437(3) 0.0692(4) Uani d . . . 1 . .
N N1 0.2212(3) 0.0102(6) 0.12518(19) 0.076(2) Uani d . . . 1 . .
N N2 0.2553(4) 0.1782(7) 0.0983(2) 0.091(2) Uani d . . . 1 . .
N N3 0.3487(5) 0.2297(7) 0.1430(3) 0.106(3) Uani d . . . 1 . .
N N4 0.3565(3) 0.0078(5) 0.1184(2) 0.0729(19) Uani d . . . 1 . .
N N5 0.3398(3) 0.0183(6) 0.1902(2) 0.074(2) Uani d . . . 1 . .
N N6 0.2589(3) 0.1491(6) 0.1940(2) 0.077(2) Uani d . . . 1 . .
Ni Ni1 0 0 0 0.0753(5) Uani d . P S 1 . .
Ni Ni2 0.5 0 0 0.1515(11) Uani d . P S 1 . .
Ni Ni3 0.22488(5) 0.14494(9) 0.38421(3) 0.0863(4) Uani d . . . 1 . .
S S1 0.13832(11) -0.1032(3) 0.10787(9) 0.1179(10) Uani d . . . 1 . .
S S2 0.4193(2) 0.3686(3) 0.14541(19) 0.209(2) Uani d . . . 1 . .
S S3 0.42253(11) -0.0876(2) 0.08180(8) 0.1036(9) Uani d . . . 1 . .
S S4 0.21100(15) 0.2245(3) 0.24646(8) 0.1264(11) Uani d . . . 1 . .
S S5 0.02224(11) 0.14720(18) 0.02142(7) 0.0880(7) Uani d . . . 1 . .
S S6 0.03682(11) 0.22956(19) 0.10186(7) 0.0912(8) Uani d . . . 1 . .
S S7 0.03421(13) 0.2143(2) 0.18515(8) 0.1127(9) Uani d . . . 1 . .
S S8 0.01118(11) 0.0423(2) 0.13360(6) 0.0895(8) Uani d . . . 1 . .
S S9 -0.00464(10) -0.05885(18) 0.05649(6) 0.0813(7) Uani d . . . 1 . .
S S10 0.48291(14) 0.1314(3) 0.03125(13) 0.1714(18) Uani d . . . 1 . .
S S11 0.52213(19) 0.1906(4) 0.11144(18) 0.200(2) Uani d . . . 1 . .
S S12 0.5851(3) 0.1660(5) 0.1866(2) 0.289(4) Uani d . . . 1 . .
S S13 0.58818(14) 0.0145(3) 0.12649(13) 0.1577(15) Uani d . . . 1 . .
S S14 0.55849(14) -0.0599(4) 0.04574(12) 0.1561(16) Uani d . . . 1 . .
S S15 0.0847(2) -0.0832(4) 0.21736(11) 0.194(2) Uani d . . . 1 . .
S S16 0.08909(13) 0.0684(2) 0.27840(8) 0.1162(10) Uani d . . . 1 . .
S S17 0.14529(11) 0.1708(2) 0.34948(8) 0.1068(9) Uani d . . . 1 . .
S S18 0.20881(10) 0.2787(2) 0.41398(7) 0.0945(8) Uani d . . . 1 . .
S S19 0.27448(11) 0.3818(2) 0.48154(8) 0.1013(8) Uani d . . . 1 . .
S S20 0.37251(14) 0.4078(3) 0.53991(10) 0.1530(14) Uani d . . . 1 . .
S S21 0.36280(11) 0.2370(2) 0.48676(8) 0.1112(10) Uani d . . . 1 . .
S S22 0.30228(11) 0.1176(2) 0.42145(8) 0.1049(9) Uani d . . . 1 . .
S S23 0.24457(11) 0.0194(2) 0.35066(7) 0.0989(8) Uani d . . . 1 . .
S S24 0.17967(14) -0.0716(2) 0.27948(8) 0.1217(11) Uani d . . . 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C2 . 1.487(12) ?
C1 H1A . 0.96 ?
C1 H1B . 0.96 ?
C1 H1C . 0.96 ?
C2 N1 . 1.307(10) ?
C2 S1 . 1.706(9) ?
C3 C4 . 1.323(13) ?
C3 S1 . 1.702(12) ?
C3 H3 . 0.93 ?
C4 N1 . 1.388(11) ?
C4 C5 . 1.441(14) ?
C5 N2 . 1.336(12) ?
C5 C6 . 1.420(14) ?
C6 C7 . 1.44(2) ?
C6 H6 . 0.93 ?
C7 C8 . 1.37(2) ?
C7 H7 . 0.93 ?
C8 C9 . 1.343(19) ?
C8 H8 . 0.93 ?
C9 N2 . 1.392(15) ?
C9 C10 . 1.442(16) ?
C10 N3 . 1.341(15) ?
C10 C11 . 1.402(16) ?
C11 S2 . 1.630(16) ?
C11 H11 . 0.93 ?
C12 N3 . 1.323(15) ?
C12 C13 . 1.470(18) ?
C12 S2 . 1.692(13) ?
C13 H13A . 0.96 ?
C13 H13B . 0.96 ?
C13 H13C . 0.96 ?
C14 C15 . 1.487(11) ?
C14 H14A . 0.96 ?
C14 H14B . 0.96 ?
C14 H14C . 0.96 ?
C15 N4 . 1.316(10) ?
C15 S3 . 1.700(9) ?
C16 C17 . 1.344(11) ?
C16 S3 . 1.675(10) ?
C16 H16 . 0.93 ?
C17 N4 . 1.371(10) ?
C17 C18 . 1.467(12) ?
C18 N5 . 1.337(11) ?
C18 C19 . 1.382(12) ?
C19 C20 . 1.383(14) ?
C19 H19 . 0.93 ?
C20 C21 . 1.368(15) ?
C20 H20 . 0.93 ?
C21 C22 . 1.378(13) ?
C21 H21 . 0.93 ?
C22 N5 . 1.354(11) ?
C22 C23 . 1.454(13) ?
C23 C24 . 1.356(12) ?
C23 N6 . 1.371(10) ?
C24 S4 . 1.662(12) ?
C24 H24 . 0.93 ?
C25 N6 . 1.304(11) ?
C25 C26 . 1.479(13) ?
C25 S4 . 1.718(10) ?
C26 H26A . 0.96 ?
C26 H26B . 0.96 ?
C26 H26C . 0.96 ?
C27 C29 . 1.374(10) ?
C27 S5 . 1.714(8) ?
C27 S6 . 1.734(9) ?
C28 S7 . 1.638(9) ?
C28 S8 . 1.715(9) ?
C28 S6 . 1.734(9) ?
C29 S9 . 1.717(9) ?
C29 S8 . 1.734(8) ?
C30 C32 . 1.395(16) ?
C30 S10 . 1.682(14) ?
C30 S11 . 1.743(18) ?
C31 S12 . 1.603(18) ?
C31 S11 . 1.700(14) ?
C31 S13 . 1.747(19) ?
C32 S14 . 1.684(17) ?
C32 S13 . 1.723(13) ?
C33 S15 . 1.629(11) ?
C33 S24 . 1.730(12) ?
C33 S16 . 1.735(11) ?
C34 C38 . 1.336(11) ?
C34 S17 . 1.717(10) ?
C34 S16 . 1.741(9) ?
C35 C37 . 1.362(11) ?
C35 S18 . 1.706(10) ?
C35 S19 . 1.739(9) ?
C36 S20 . 1.618(10) ?
C36 S19 . 1.723(10) ?
C36 S21 . 1.739(10) ?
C37 S22 . 1.701(10) ?
C37 S21 . 1.737(9) ?
C38 S24 . 1.738(9) ?
C38 S23 . 1.740(10) ?
Fe1 N2 . 2.096(8) ?
Fe1 N5 . 2.101(7) ?
Fe1 N1 . 2.186(8) ?
Fe1 N4 . 2.190(7) ?
Fe1 N3 . 2.194(9) ?
Fe1 N6 . 2.197(7) ?
Ni1 S5 . 2.169(2) ?
Ni1 S5 5 2.169(2) ?
Ni1 S9 5 2.172(2) ?
Ni1 S9 . 2.172(2) ?
Ni2 S14 5_655 2.156(3) ?
Ni2 S14 . 2.156(3) ?
Ni2 S10 . 2.161(5) ?
Ni2 S10 5_655 2.161(5) ?
Ni3 S18 . 2.154(3) ?
Ni3 S23 . 2.161(3) ?
Ni3 S17 . 2.162(3) ?
Ni3 S22 . 2.165(3) ?

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
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C1 . . 124.4(8) ?
N1 C2 S1 . . 113.3(7) ?
C1 C2 S1 . . 122.4(8) ?
C4 C3 S1 . . 111.9(9) ?
C4 C3 H3 . . 124.1 ?
S1 C3 H3 . . 124.1 ?
C3 C4 N1 . . 113.3(11) ?
C3 C4 C5 . . 128.2(11) ?
N1 C4 C5 . . 118.5(10) ?
N2 C5 C6 . . 119.9(13) ?
N2 C5 C4 . . 113.5(10) ?
C6 C5 C4 . . 126.4(14) ?
C5 C6 C7 . . 114.2(14) ?
C5 C6 H6 . . 122.9 ?
C7 C6 H6 . . 122.9 ?
C8 C7 C6 . . 123.6(17) ?
C8 C7 H7 . . 118.2 ?
C6 C7 H7 . . 118.2 ?
C9 C8 C7 . . 120.(2) ?
C9 C8 H8 . . 120.1 ?
C7 C8 H8 . . 120.1 ?
C8 C9 N2 . . 118.2(17) ?
C8 C9 C10 . . 125.3(18) ?
N2 C9 C10 . . 116.5(11) ?
N3 C10 C11 . . 115.5(16) ?
N3 C10 C9 . . 116.6(13) ?
C11 C10 C9 . . 127.8(16) ?
C10 C11 S2 . . 108.8(12) ?
C10 C11 H11 . . 125.6 ?
S2 C11 H11 . . 125.6 ?
N3 C12 C13 . . 124.4(12) ?
N3 C12 S2 . . 113.3(13) ?
C13 C12 S2 . . 122.2(13) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C15 C14 H14A . . 109.5 ?
C15 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C15 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
N4 C15 C14 . . 124.4(8) ?
N4 C15 S3 . . 114.2(7) ?
C14 C15 S3 . . 121.4(7) ?
C17 C16 S3 . . 111.0(7) ?
C17 C16 H16 . . 124.5 ?
S3 C16 H16 . . 124.5 ?
C16 C17 N4 . . 114.8(9) ?
C16 C17 C18 . . 128.1(10) ?
N4 C17 C18 . . 117.1(9) ?
N5 C18 C19 . . 120.5(10) ?
N5 C18 C17 . . 114.0(9) ?
C19 C18 C17 . . 125.5(11) ?
C18 C19 C20 . . 118.4(11) ?
C18 C19 H19 . . 120.8 ?
C20 C19 H19 . . 120.8 ?
C21 C20 C19 . . 120.6(12) ?
C21 C20 H20 . . 119.7 ?
C19 C20 H20 . . 119.7 ?
C20 C21 C22 . . 119.2(12) ?
C20 C21 H21 . . 120.4 ?
C22 C21 H21 . . 120.4 ?
N5 C22 C21 . . 119.8(11) ?
N5 C22 C23 . . 114.2(9) ?
C21 C22 C23 . . 125.9(11) ?
C24 C23 N6 . . 113.0(10) ?
C24 C23 C22 . . 129.2(10) ?
N6 C23 C22 . . 117.7(9) ?
C23 C24 S4 . . 112.2(8) ?
C23 C24 H24 . . 123.9 ?
S4 C24 H24 . . 123.9 ?
N6 C25 C26 . . 125.2(9) ?
N6 C25 S4 . . 113.3(8) ?
C26 C25 S4 . . 121.5(8) ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C29 C27 S5 . . 120.7(7) ?
C29 C27 S6 . . 115.8(6) ?
S5 C27 S6 . . 123.5(5) ?
S7 C28 S8 . . 123.9(5) ?
S7 C28 S6 . . 123.5(5) ?
S8 C28 S6 . . 112.5(5) ?
C27 C29 S9 . . 121.6(6) ?
C27 C29 S8 . . 115.3(7) ?
S9 C29 S8 . . 123.0(5) ?
C32 C30 S10 . . 122.9(15) ?
C32 C30 S11 . . 116.2(12) ?
S10 C30 S11 . . 120.9(10) ?
S12 C31 S11 . . 122.8(13) ?
S12 C31 S13 . . 124.4(9) ?
S11 C31 S13 . . 112.8(11) ?
C30 C32 S14 . . 120.4(12) ?
C30 C32 S13 . . 114.2(14) ?
S14 C32 S13 . . 125.4(9) ?
S15 C33 S24 . . 123.2(7) ?
S15 C33 S16 . . 123.9(7) ?
S24 C33 S16 . . 112.7(6) ?
C38 C34 S17 . . 121.2(8) ?
C38 C34 S16 . . 116.6(8) ?
S17 C34 S16 . . 122.2(6) ?
C37 C35 S18 . . 121.2(7) ?
C37 C35 S19 . . 116.0(7) ?
S18 C35 S19 . . 122.8(6) ?
S20 C36 S19 . . 123.3(7) ?
S20 C36 S21 . . 124.2(6) ?
S19 C36 S21 . . 112.5(6) ?
C35 C37 S22 . . 120.8(7) ?
C35 C37 S21 . . 115.7(8) ?
S22 C37 S21 . . 123.5(6) ?
C34 C38 S24 . . 116.2(8) ?
C34 C38 S23 . . 121.9(8) ?
S24 C38 S23 . . 121.9(6) ?
N2 Fe1 N5 . . 178.0(3) ?
N2 Fe1 N1 . . 76.0(4) ?
N5 Fe1 N1 . . 105.7(3) ?
N2 Fe1 N4 . . 103.2(3) ?
N5 Fe1 N4 . . 75.7(3) ?
N1 Fe1 N4 . . 98.1(2) ?
N2 Fe1 N3 . . 76.8(4) ?
N5 Fe1 N3 . . 101.6(4) ?
N1 Fe1 N3 . . 152.5(4) ?
N4 Fe1 N3 . . 91.2(3) ?
N2 Fe1 N6 . . 105.0(3) ?
N5 Fe1 N6 . . 76.1(3) ?
N1 Fe1 N6 . . 90.5(2) ?
N4 Fe1 N6 . . 151.8(3) ?
N3 Fe1 N6 . . 93.4(3) ?
C2 N1 C4 . . 111.9(8) ?
C2 N1 Fe1 . . 136.0(6) ?
C4 N1 Fe1 . . 112.1(7) ?
C5 N2 C9 . . 124.4(12) ?
C5 N2 Fe1 . . 119.9(8) ?
C9 N2 Fe1 . . 115.7(10) ?
C12 N3 C10 . . 110.0(13) ?
C12 N3 Fe1 . . 135.7(10) ?
C10 N3 Fe1 . . 114.2(10) ?
C15 N4 C17 . . 110.0(8) ?
C15 N4 Fe1 . . 136.5(6) ?
C17 N4 Fe1 . . 113.6(6) ?
C18 N5 C22 . . 121.5(9) ?
C18 N5 Fe1 . . 119.7(6) ?
C22 N5 Fe1 . . 118.8(7) ?
C25 N6 C23 . . 111.7(9) ?
C25 N6 Fe1 . . 135.3(7) ?
C23 N6 Fe1 . . 113.0(7) ?
S5 Ni1 S5 . 5 180.0 ?
S5 Ni1 S9 . 5 86.92(9) ?
S5 Ni1 S9 5 5 93.08(9) ?
S5 Ni1 S9 . . 93.08(9) ?
S5 Ni1 S9 5 . 86.92(9) ?
S9 Ni1 S9 5 . 180.0 ?
S14 Ni2 S14 5_655 . 180.0 ?
S14 Ni2 S10 5_655 . 85.79(18) ?
S14 Ni2 S10 . . 94.21(18) ?
S14 Ni2 S10 5_655 5_655 94.21(18) ?
S14 Ni2 S10 . 5_655 85.79(18) ?
S10 Ni2 S10 . 5_655 180.0 ?
S18 Ni3 S23 . . 174.63(12) ?
S18 Ni3 S17 . . 86.45(11) ?
S23 Ni3 S17 . . 93.35(11) ?
S18 Ni3 S22 . . 92.42(11) ?
S23 Ni3 S22 . . 88.03(11) ?
S17 Ni3 S22 . . 177.05(12) ?
C3 S1 C2 . . 89.5(5) ?
C11 S2 C12 . . 92.3(8) ?
C16 S3 C15 . . 89.9(5) ?
C24 S4 C25 . . 89.7(5) ?
C27 S5 Ni1 . . 102.5(3) ?
C27 S6 C28 . . 97.9(4) ?
C28 S8 C29 . . 98.5(4) ?
C29 S9 Ni1 . . 102.0(3) ?
C30 S10 Ni2 . . 100.6(7) ?
C31 S11 C30 . . 98.0(9) ?
C32 S13 C31 . . 98.7(8) ?
C32 S14 Ni2 . . 101.7(4) ?
C33 S16 C34 . . 96.9(5) ?
C34 S17 Ni3 . . 102.3(3) ?
C35 S18 Ni3 . . 102.7(3) ?
C36 S19 C35 . . 97.9(5) ?
C36 S21 C37 . . 97.8(5) ?
C37 S22 Ni3 . . 102.8(3) ?
C38 S23 Ni3 . . 101.3(3) ?
C33 S24 C38 . . 97.4(5) ?

####################################################################### 
# 
# 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_[Fe(bmtzpy)2][Au(dmit)2]2_213K
_database_code_depnum_ccdc_archive 'CCDC 1056376'
_audit_update_record             
;
2015-03-26 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C26 H22 Fe N6 S4, 2(C6 Au S10)'
_chemical_formula_sum            'C38 H22 Au2 Fe N6 S24'
_chemical_formula_iupac          ?
_chemical_formula_weight         1781.84

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.892(2)
_cell_length_b                   13.6036(14)
_cell_length_c                   35.684(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.3714(14)
_cell_angle_gamma                90
_cell_volume                     11043.8(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    470
_cell_measurement_theta_min      2.3755
_cell_measurement_theta_max      23.9906
_cell_measurement_temperature    213.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark orange'
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    2.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6880

_exptl_absorpt_coefficient_mu    6.507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      213.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            26220
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       36

_refine_special_details          
;

Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             9756
_reflns_number_gt                7840
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0801
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_number_reflns         9756
_refine_ls_number_parameters     647
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0321P)²+25.3205P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.240
_refine_diff_density_min         -0.863
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 v2014.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.2337(3) -0.1229(5) 0.17688(18) 0.0369(16) Uani d . . . 1 . .
H H1A 0.2736 -0.144 0.1744 0.055 Uiso calc U . R 1 . .
H H1B 0.2087 -0.1801 0.1783 0.055 Uiso calc U . R 1 . .
H H1C 0.2333 -0.084 0.1996 0.055 Uiso calc U . R 1 . .
C C2 0.2113(3) -0.0622(4) 0.14341(16) 0.0298(14) Uani d . . . 1 . .
C C3 0.1543(3) 0.0025(5) 0.08742(17) 0.0322(15) Uani d . . . 1 . .
H H3 0.1284 0.017 0.0658 0.039 Uiso calc U . R 1 . .
C C4 0.1999(2) 0.0591(5) 0.10097(15) 0.0270(14) Uani d . . . 1 . .
C C5 0.2192(3) 0.1537(5) 0.08794(16) 0.0288(14) Uani d . . . 1 . .
C C6 0.1932(3) 0.2101(5) 0.05813(17) 0.0390(17) Uani d . . . 1 . .
H H6 0.1593 0.1878 0.0433 0.047 Uiso calc U . R 1 . .
C C7 0.2181(3) 0.2996(6) 0.05083(19) 0.049(2) Uani d . . . 1 . .
H H7 0.2006 0.3386 0.0309 0.059 Uiso calc U . R 1 . .
C C8 0.2677(3) 0.3325(5) 0.07188(17) 0.0404(17) Uani d . . . 1 . .
H H8 0.2845 0.3933 0.0667 0.048 Uiso calc U . R 1 . .
C C9 0.2926(3) 0.2732(4) 0.10133(15) 0.0257(13) Uani d . . . 1 . .
C C10 0.3459(3) 0.2929(4) 0.12657(16) 0.0273(14) Uani d . . . 1 . .
C C11 0.3839(3) 0.3699(5) 0.12766(17) 0.0336(15) Uani d . . . 1 . .
H H11 0.3802 0.4239 0.1111 0.04 Uiso calc U . R 1 . .
C C12 0.4093(3) 0.2452(4) 0.17532(17) 0.0299(14) Uani d . . . 1 . .
C C13 0.4399(3) 0.1896(5) 0.20799(18) 0.0455(19) Uani d . . . 1 . .
H H13A 0.4153 0.1885 0.2284 0.068 Uiso calc U . R 1 . .
H H13B 0.4769 0.2215 0.2165 0.068 Uiso calc U . R 1 . .
H H13C 0.4473 0.1228 0.2003 0.068 Uiso calc U . R 1 . .
C C14 0.3445(3) 0.0813(5) 0.05290(16) 0.0374(16) Uani d . . . 1 . .
H H14A 0.3021 0.0764 0.0511 0.056 Uiso calc U . R 1 . .
H H14B 0.3581 0.0559 0.03 0.056 Uiso calc U . R 1 . .
H H14C 0.3561 0.1496 0.0562 0.056 Uiso calc U . R 1 . .
C C15 0.3712(3) 0.0227(4) 0.08594(16) 0.0277(14) Uani d . . . 1 . .
C C16 0.4306(3) -0.0928(5) 0.12645(17) 0.0339(15) Uani d . . . 1 . .
H H16 0.4561 -0.1406 0.1381 0.041 Uiso calc U . R 1 . .
C C17 0.3925(3) -0.0369(4) 0.14397(17) 0.0276(14) Uani d . . . 1 . .
C C18 0.3824(3) -0.0370(4) 0.18347(16) 0.0276(14) Uani d . . . 1 . .
C C19 0.4108(3) -0.0926(5) 0.21228(18) 0.0362(16) Uani d . . . 1 . .
H H19 0.4399 -0.1382 0.2074 0.043 Uiso calc U . R 1 . .
C C20 0.3960(3) -0.0803(5) 0.24812(19) 0.0434(18) Uani d . . . 1 . .
H H20 0.4153 -0.1176 0.268 0.052 Uiso calc U . R 1 . .
C C21 0.3533(3) -0.0140(5) 0.25548(18) 0.0382(17) Uani d . . . 1 . .
H H21 0.3425 -0.0065 0.28 0.046 Uiso calc U . R 1 . .
C C22 0.3265(3) 0.0412(4) 0.22583(16) 0.0277(14) Uani d . . . 1 . .
C C23 0.2815(3) 0.1168(4) 0.22720(15) 0.0251(13) Uani d . . . 1 . .
C C24 0.2558(3) 0.1500(5) 0.25695(17) 0.0352(16) Uani d . . . 1 . .
H H24 0.2657 0.13 0.2821 0.042 Uiso calc U . R 1 . .
C C25 0.2186(2) 0.2226(4) 0.19639(15) 0.0251(13) Uani d . . . 1 . .
C C26 0.1860(3) 0.2805(5) 0.16598(17) 0.0344(15) Uani d . . . 1 . .
H H26A 0.2129 0.3241 0.1549 0.052 Uiso calc U . R 1 . .
H H26B 0.1558 0.319 0.1763 0.052 Uiso calc U . R 1 . .
H H26C 0.1678 0.2364 0.1468 0.052 Uiso calc U . R 1 . .
C C27 0.0252(2) 0.1325(4) 0.07153(16) 0.0240(13) Uani d . . . 1 . .
C C28 0.0297(3) 0.1642(5) 0.14396(17) 0.0315(15) Uani d . . . 1 . .
C C29 0.0143(2) 0.0444(4) 0.08647(15) 0.0262(14) Uani d . . . 1 . .
C C30 0.5320(3) 0.1132(5) 0.07488(17) 0.0374(17) Uani d . . . 1 . .
C C31 0.5801(3) 0.1294(5) 0.14361(18) 0.0434(18) Uani d . . . 1 . .
C C32 0.5616(3) 0.0268(5) 0.08159(16) 0.0316(15) Uani d . . . 1 . .
C C33 0.1138(3) -0.0273(5) 0.25786(18) 0.0394(17) Uani d . . . 1 . .
C C34 0.1397(3) 0.0892(4) 0.31591(15) 0.0262(14) Uani d . . . 1 . .
C C35 0.2621(3) 0.3087(4) 0.45220(15) 0.0262(14) Uani d . . . 1 . .
C C36 0.3341(3) 0.3727(5) 0.50865(17) 0.0377(16) Uani d . . . 1 . .
C C37 0.3057(3) 0.2426(4) 0.45517(15) 0.0272(14) Uani d . . . 1 . .
C C38 0.1831(3) 0.0233(4) 0.31786(15) 0.0280(14) Uani d . . . 1 . .
Fe Fe1 0.30355(3) 0.10733(6) 0.15005(2) 0.02072(18) Uani d . . . 1 . .
N N1 0.2340(2) 0.0214(3) 0.13318(12) 0.0228(11) Uani d . . . 1 . .
N N2 0.26824(19) 0.1866(4) 0.10919(12) 0.0225(11) Uani d . . . 1 . .
N N3 0.3607(2) 0.2204(3) 0.15410(12) 0.0243(11) Uani d . . . 1 . .
N N4 0.3583(2) 0.0292(3) 0.12093(13) 0.0244(11) Uani d . . . 1 . .
N N5 0.3407(2) 0.0288(3) 0.19048(13) 0.0228(11) Uani d . . . 1 . .
N N6 0.2611(2) 0.1590(3) 0.19270(12) 0.0212(10) Uani d . . . 1 . .
Au Au1 0 0 0 0.02778(9) Uani d . P S 1 . .
Au Au2 0.5 0 0 0.03552(10) Uani d . P S 1 . .
Au Au3 0.22315(2) 0.16283(2) 0.38604(2) 0.02591(7) Uani d . . . 1 . .
S S1 0.15021(7) -0.09881(13) 0.11465(5) 0.0380(4) Uani d . . . 1 . .
S S2 0.43883(7) 0.35511(12) 0.16304(5) 0.0368(4) Uani d . . . 1 . .
S S3 0.42467(7) -0.06207(13) 0.07996(5) 0.0393(4) Uani d . . . 1 . .
S S4 0.20295(8) 0.23333(13) 0.24231(5) 0.0390(4) Uani d . . . 1 . .
S S5 0.02819(8) 0.15416(12) 0.02375(4) 0.0371(4) Uani d . . . 1 . .
S S6 0.03818(8) 0.22950(12) 0.10342(4) 0.0333(4) Uani d . . . 1 . .
S S7 0.03447(8) 0.21547(13) 0.18623(5) 0.0408(4) Uani d . . . 1 . .
S S8 0.01503(7) 0.04183(12) 0.13541(4) 0.0316(4) Uani d . . . 1 . .
S S9 0.00363(7) -0.06436(12) 0.06077(4) 0.0308(4) Uani d . . . 1 . .
S S10 0.49240(8) 0.14622(14) 0.03242(5) 0.0453(5) Uani d . . . 1 . .
S S11 0.53558(8) 0.19638(14) 0.11160(5) 0.0474(5) Uani d . . . 1 . .
S S12 0.60438(11) 0.17352(16) 0.18560(6) 0.0645(6) Uani d . . . 1 . .
S S13 0.59757(8) 0.01410(13) 0.12686(4) 0.0377(4) Uani d . . . 1 . .
S S14 0.56672(7) -0.06385(14) 0.04766(4) 0.0387(4) Uani d . . . 1 . .
S S15 0.08392(10) -0.08229(18) 0.21989(6) 0.0690(7) Uani d . . . 1 . .
S S16 0.08423(7) 0.07443(13) 0.27845(4) 0.0351(4) Uani d . . . 1 . .
S S17 0.13542(7) 0.18657(12) 0.34708(5) 0.0374(4) Uani d . . . 1 . .
S S18 0.20202(7) 0.30482(12) 0.41733(4) 0.0351(4) Uani d . . . 1 . .
S S19 0.26704(8) 0.40473(12) 0.48466(4) 0.0349(4) Uani d . . . 1 . .
S S20 0.36661(9) 0.43473(17) 0.54415(6) 0.0579(6) Uani d . . . 1 . .
S S21 0.36290(8) 0.26574(13) 0.49097(5) 0.0395(4) Uani d . . . 1 . .
S S22 0.30922(7) 0.14072(12) 0.42613(4) 0.0343(4) Uani d . . . 1 . .
S S23 0.24550(7) 0.02503(12) 0.35164(4) 0.0312(4) Uani d . . . 1 . .
S S24 0.17967(7) -0.06644(13) 0.28280(4) 0.0372(4) Uani d . . . 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C2 . 1.495(8) ?
C1 H1A . 0.97 ?
C1 H1B . 0.97 ?
C1 H1C . 0.97 ?
C2 N1 . 1.318(7) ?
C2 S1 . 1.714(6) ?
C3 C4 . 1.343(8) ?
C3 S1 . 1.695(7) ?
C3 H3 . 0.94 ?
C4 N1 . 1.412(7) ?
C4 C5 . 1.453(8) ?
C5 N2 . 1.359(7) ?
C5 C6 . 1.391(8) ?
C6 C7 . 1.381(10) ?
C6 H6 . 0.94 ?
C7 C8 . 1.365(9) ?
C7 H7 . 0.94 ?
C8 C9 . 1.396(8) ?
C8 H8 . 0.94 ?
C9 N2 . 1.346(7) ?
C9 C10 . 1.459(8) ?
C10 C11 . 1.360(8) ?
C10 N3 . 1.406(7) ?
C11 S2 . 1.692(6) ?
C11 H11 . 0.94 ?
C12 N3 . 1.319(7) ?
C12 C13 . 1.497(8) ?
C12 S2 . 1.717(6) ?
C13 H13A . 0.97 ?
C13 H13B . 0.97 ?
C13 H13C . 0.97 ?
C14 C15 . 1.497(8) ?
C14 H14A . 0.97 ?
C14 H14B . 0.97 ?
C14 H14C . 0.97 ?
C15 N4 . 1.318(7) ?
C15 S3 . 1.711(6) ?
C16 C17 . 1.360(8) ?
C16 S3 . 1.701(6) ?
C16 H16 . 0.94 ?
C17 N4 . 1.398(7) ?
C17 C18 . 1.453(8) ?
C18 N5 . 1.352(7) ?
C18 C19 . 1.379(8) ?
C19 C20 . 1.369(9) ?
C19 H19 . 0.94 ?
C20 C21 . 1.378(10) ?
C20 H20 . 0.94 ?
C21 C22 . 1.384(8) ?
C21 H21 . 0.94 ?
C22 N5 . 1.347(7) ?
C22 C23 . 1.461(8) ?
C23 C24 . 1.347(8) ?
C23 N6 . 1.391(7) ?
C24 S4 . 1.698(7) ?
C24 H24 . 0.94 ?
C25 N6 . 1.319(7) ?
C25 C26 . 1.475(8) ?
C25 S4 . 1.722(6) ?
C26 H26A . 0.97 ?
C26 H26B . 0.97 ?
C26 H26C . 0.97 ?
C27 C29 . 1.345(8) ?
C27 S5 . 1.739(6) ?
C27 S6 . 1.746(6) ?
C28 S7 . 1.654(6) ?
C28 S8 . 1.719(6) ?
C28 S6 . 1.727(6) ?
C29 S9 . 1.744(6) ?
C29 S8 . 1.745(6) ?
C30 C32 . 1.364(9) ?
C30 S11 . 1.726(7) ?
C30 S10 . 1.736(6) ?
C31 S12 . 1.652(7) ?
C31 S11 . 1.707(7) ?
C31 S13 . 1.741(8) ?
C32 S13 . 1.739(6) ?
C32 S14 . 1.741(7) ?
C33 S15 . 1.630(7) ?
C33 S16 . 1.739(7) ?
C33 S24 . 1.747(7) ?
C34 C38 . 1.333(8) ?
C34 S17 . 1.740(6) ?
C34 S16 . 1.751(6) ?
C35 C37 . 1.340(8) ?
C35 S19 . 1.742(6) ?
C35 S18 . 1.750(6) ?
C36 S20 . 1.632(6) ?
C36 S19 . 1.728(7) ?
C36 S21 . 1.744(7) ?
C37 S22 . 1.738(6) ?
C37 S21 . 1.753(6) ?
C38 S24 . 1.743(6) ?
C38 S23 . 1.765(6) ?
Fe1 N5 . 1.917(4) ?
Fe1 N2 . 1.918(4) ?
Fe1 N3 . 2.013(5) ?
Fe1 N1 . 2.014(5) ?
Fe1 N4 . 2.017(5) ?
Fe1 N6 . 2.021(5) ?
Au1 S5 5 2.3261(17) ?
Au1 S5 . 2.3261(17) ?
Au1 S9 5 2.3315(14) ?
Au1 S9 . 2.3315(14) ?
Au2 S10 . 2.317(2) ?
Au2 S10 5_655 2.317(2) ?
Au2 S14 . 2.3244(15) ?
Au2 S14 5_655 2.3245(15) ?
Au3 S18 . 2.3089(16) ?
Au3 S22 . 2.3223(15) ?
Au3 S23 . 2.3286(16) ?
Au3 S17 . 2.3347(16) ?

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
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C1 . . 126.0(5) ?
N1 C2 S1 . . 113.9(4) ?
C1 C2 S1 . . 120.1(5) ?
C4 C3 S1 . . 110.5(5) ?
C4 C3 H3 . . 124.7 ?
S1 C3 H3 . . 124.7 ?
C3 C4 N1 . . 114.9(5) ?
C3 C4 C5 . . 130.1(6) ?
N1 C4 C5 . . 115.0(5) ?
N2 C5 C6 . . 120.1(6) ?
N2 C5 C4 . . 112.0(5) ?
C6 C5 C4 . . 127.9(6) ?
C7 C6 C5 . . 118.7(6) ?
C7 C6 H6 . . 120.7 ?
C5 C6 H6 . . 120.7 ?
C8 C7 C6 . . 121.4(6) ?
C8 C7 H7 . . 119.3 ?
C6 C7 H7 . . 119.3 ?
C7 C8 C9 . . 118.0(6) ?
C7 C8 H8 . . 121.0 ?
C9 C8 H8 . . 121.0 ?
N2 C9 C8 . . 121.2(5) ?
N2 C9 C10 . . 111.7(5) ?
C8 C9 C10 . . 127.1(6) ?
C11 C10 N3 . . 114.7(5) ?
C11 C10 C9 . . 130.3(5) ?
N3 C10 C9 . . 115.0(5) ?
C10 C11 S2 . . 110.4(5) ?
C10 C11 H11 . . 124.8 ?
S2 C11 H11 . . 124.8 ?
N3 C12 C13 . . 127.6(5) ?
N3 C12 S2 . . 114.1(4) ?
C13 C12 S2 . . 118.4(4) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C15 C14 H14A . . 109.5 ?
C15 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C15 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
N4 C15 C14 . . 126.5(5) ?
N4 C15 S3 . . 113.7(4) ?
C14 C15 S3 . . 119.7(4) ?
C17 C16 S3 . . 109.0(5) ?
C17 C16 H16 . . 125.5 ?
S3 C16 H16 . . 125.5 ?
C16 C17 N4 . . 115.8(5) ?
C16 C17 C18 . . 128.6(6) ?
N4 C17 C18 . . 115.6(5) ?
N5 C18 C19 . . 120.6(6) ?
N5 C18 C17 . . 111.8(5) ?
C19 C18 C17 . . 127.7(6) ?
C20 C19 C18 . . 119.0(6) ?
C20 C19 H19 . . 120.5 ?
C18 C19 H19 . . 120.5 ?
C19 C20 C21 . . 120.8(6) ?
C19 C20 H20 . . 119.6 ?
C21 C20 H20 . . 119.6 ?
C20 C21 C22 . . 118.2(6) ?
C20 C21 H21 . . 120.9 ?
C22 C21 H21 . . 120.9 ?
N5 C22 C21 . . 121.1(6) ?
N5 C22 C23 . . 111.3(5) ?
C21 C22 C23 . . 127.6(6) ?
C24 C23 N6 . . 115.2(5) ?
C24 C23 C22 . . 129.3(5) ?
N6 C23 C22 . . 115.5(5) ?
C23 C24 S4 . . 109.9(5) ?
C23 C24 H24 . . 125.1 ?
S4 C24 H24 . . 125.1 ?
N6 C25 C26 . . 126.6(5) ?
N6 C25 S4 . . 112.6(4) ?
C26 C25 S4 . . 120.9(5) ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C29 C27 S5 . . 124.6(5) ?
C29 C27 S6 . . 116.1(4) ?
S5 C27 S6 . . 119.2(3) ?
S7 C28 S8 . . 124.2(4) ?
S7 C28 S6 . . 123.0(4) ?
S8 C28 S6 . . 112.8(3) ?
C27 C29 S9 . . 124.6(5) ?
C27 C29 S8 . . 115.7(5) ?
S9 C29 S8 . . 119.6(3) ?
C32 C30 S11 . . 116.8(5) ?
C32 C30 S10 . . 125.2(5) ?
S11 C30 S10 . . 118.0(4) ?
S12 C31 S11 . . 122.0(5) ?
S12 C31 S13 . . 124.8(4) ?
S11 C31 S13 . . 113.2(4) ?
C30 C32 S13 . . 115.1(5) ?
C30 C32 S14 . . 124.0(5) ?
S13 C32 S14 . . 120.9(4) ?
S15 C33 S16 . . 124.7(4) ?
S15 C33 S24 . . 122.9(4) ?
S16 C33 S24 . . 112.4(4) ?
C38 C34 S17 . . 125.0(4) ?
C38 C34 S16 . . 115.8(4) ?
S17 C34 S16 . . 119.2(3) ?
C37 C35 S19 . . 117.2(4) ?
C37 C35 S18 . . 123.8(5) ?
S19 C35 S18 . . 118.9(4) ?
S20 C36 S19 . . 123.9(4) ?
S20 C36 S21 . . 123.6(4) ?
S19 C36 S21 . . 112.5(3) ?
C35 C37 S22 . . 124.8(4) ?
C35 C37 S21 . . 115.3(4) ?
S22 C37 S21 . . 119.9(4) ?
C34 C38 S24 . . 117.4(4) ?
C34 C38 S23 . . 124.6(5) ?
S24 C38 S23 . . 117.9(4) ?
N5 Fe1 N2 . . 178.6(2) ?
N5 Fe1 N3 . . 98.13(19) ?
N2 Fe1 N3 . . 80.84(19) ?
N5 Fe1 N1 . . 99.86(19) ?
N2 Fe1 N1 . . 81.17(19) ?
N3 Fe1 N1 . . 161.99(18) ?
N5 Fe1 N4 . . 81.1(2) ?
N2 Fe1 N4 . . 97.94(19) ?
N3 Fe1 N4 . . 90.21(19) ?
N1 Fe1 N4 . . 93.21(18) ?
N5 Fe1 N6 . . 80.64(19) ?
N2 Fe1 N6 . . 100.34(19) ?
N3 Fe1 N6 . . 92.48(18) ?
N1 Fe1 N6 . . 89.80(18) ?
N4 Fe1 N6 . . 161.72(18) ?
C2 N1 C4 . . 109.9(5) ?
C2 N1 Fe1 . . 137.8(4) ?
C4 N1 Fe1 . . 112.3(4) ?
C9 N2 C5 . . 120.5(5) ?
C9 N2 Fe1 . . 120.1(4) ?
C5 N2 Fe1 . . 119.4(4) ?
C12 N3 C10 . . 110.1(5) ?
C12 N3 Fe1 . . 137.5(4) ?
C10 N3 Fe1 . . 112.4(4) ?
C15 N4 C17 . . 110.1(5) ?
C15 N4 Fe1 . . 137.9(4) ?
C17 N4 Fe1 . . 112.1(4) ?
C22 N5 C18 . . 120.3(5) ?
C22 N5 Fe1 . . 120.1(4) ?
C18 N5 Fe1 . . 119.5(4) ?
C25 N6 C23 . . 111.2(5) ?
C25 N6 Fe1 . . 136.5(4) ?
C23 N6 Fe1 . . 112.3(4) ?
S5 Au1 S5 5 . 180.0 ?
S5 Au1 S9 5 5 91.14(5) ?
S5 Au1 S9 . 5 88.86(5) ?
S5 Au1 S9 5 . 88.86(5) ?
S5 Au1 S9 . . 91.14(5) ?
S9 Au1 S9 5 . 180.0 ?
S10 Au2 S10 . 5_655 180.0 ?
S10 Au2 S14 . . 92.01(6) ?
S10 Au2 S14 5_655 . 87.99(6) ?
S10 Au2 S14 . 5_655 87.99(6) ?
S10 Au2 S14 5_655 5_655 92.01(6) ?
S14 Au2 S14 . 5_655 180.0 ?
S18 Au3 S22 . . 91.11(5) ?
S18 Au3 S23 . . 176.81(6) ?
S22 Au3 S23 . . 89.97(5) ?
S18 Au3 S17 . . 87.69(6) ?
S22 Au3 S17 . . 178.50(6) ?
S23 Au3 S17 . . 91.27(5) ?
C3 S1 C2 . . 90.8(3) ?
C11 S2 C12 . . 90.8(3) ?
C16 S3 C15 . . 91.4(3) ?
C24 S4 C25 . . 91.1(3) ?
C27 S5 Au1 . . 99.5(2) ?
C28 S6 C27 . . 97.5(3) ?
C28 S8 C29 . . 97.9(3) ?
C29 S9 Au1 . . 99.1(2) ?
C30 S10 Au2 . . 98.8(3) ?
C31 S11 C30 . . 97.6(3) ?
C32 S13 C31 . . 97.2(3) ?
C32 S14 Au2 . . 98.9(2) ?
C33 S16 C34 . . 97.5(3) ?
C34 S17 Au3 . . 99.7(2) ?
C35 S18 Au3 . . 100.3(2) ?
C36 S19 C35 . . 97.4(3) ?
C36 S21 C37 . . 97.6(3) ?
C37 S22 Au3 . . 99.9(2) ?
C38 S23 Au3 . . 99.3(2) ?
C38 S24 C33 . . 96.9(3) ?

