# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_VESTA_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2269324'
loop_
_audit_author_name
_audit_author_address
'Efrain Rodrguez'
;University of Maryland College Park
United States of America
;
_audit_update_record             
;
2023-06-12 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;

_chemical_name_common            FeS_BilayerTwist_CSL
_cell_length_a                   13.520000
_cell_length_b                   13.520000
_cell_length_c                   10.100000
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_volume                     1846.183235
_space_group_name_H-M_alt        'P 4/n'
_space_group_IT_number           85

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z'
'y+1/2, -x+1/2, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'y, -x, -z'
'-y, x, -z'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Fe1 1.0 0.000000 0.000000 0.000000 Biso 1.000000 Fe
Fe2 1.0 0.153846 0.230770 0.000000 Biso 1.000000 Fe
Fe3 1.0 0.192307 0.038461 0.000000 Biso 1.000000 Fe
Fe4 1.0 0.384615 0.076923 0.000000 Biso 1.000000 Fe
Fe5 1.0 0.000000 0.000000 0.500000 Biso 1.000000 Fe
Fe6 1.0 0.230770 0.153846 0.500000 Biso 1.000000 Fe
Fe7 1.0 0.384615 0.923076 0.500000 Biso 1.000000 Fe
Fe8 1.0 0.192307 0.961538 0.500000 Biso 1.000000 Fe
S1 1.0 0.076920 0.115380 0.120000 Biso 1.000000 S
S2 1.0 0.269230 0.153846 -0.120000 Biso 1.000000 S
S3 1.0 0.038461 0.307692 -0.120000 Biso 1.000000 S
S4 1.0 0.000000 0.500000 0.120000 Biso 1.000000 S
S5 1.0 0.115380 0.076920 0.620000 Biso 1.000000 S
S8 1.0 0.500000 0.000000 0.620000 Biso 1.000000 S
S6 1.0 0.307692 0.038461 0.380000 Biso 1.000000 S
S7 1.0 0.153846 0.269230 0.380000 Biso 1.000000 S
####################################################################### 
# 
# 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_VESTA_phase_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2269331'
loop_
_audit_author_name
_audit_author_address
'Efrain Rodriguez'
;University of Maryland College Park
United States of America
;
_audit_update_record             
;
2023-06-12 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;


_chemical_name_common            FeS_Trilayertwist_CSL
_cell_length_a                   18.36750
_cell_length_b                   18.36750
_cell_length_c                   15.09840
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_space_group_name_H-M_alt        'P 1'
_space_group_IT_number           1

loop_
_space_group_symop_operation_xyz
'x, y, z'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Fe1 1.0 -0.000000 -0.000000 0.166667 Biso 1.000000 Fe
Fe2 1.0 0.020000 0.860000 0.166667 Biso 1.000000 Fe
Fe3 1.0 0.040000 0.720000 0.166667 Biso 1.000000 Fe
Fe4 1.0 0.060000 0.580000 0.166667 Biso 1.000000 Fe
Fe5 1.0 0.080000 0.440000 0.166667 Biso 1.000000 Fe
Fe6 1.0 0.100000 0.300000 0.166667 Biso 1.000000 Fe
Fe7 1.0 0.120000 0.160000 0.166667 Biso 1.000000 Fe
Fe8 1.0 0.140000 0.020000 0.166667 Biso 1.000000 Fe
Fe9 1.0 0.160000 0.880000 0.166667 Biso 1.000000 Fe
Fe10 1.0 0.180000 0.740000 0.166667 Biso 1.000000 Fe
Fe11 1.0 0.200000 0.600000 0.166667 Biso 1.000000 Fe
Fe12 1.0 0.220000 0.460000 0.166667 Biso 1.000000 Fe
Fe13 1.0 0.240000 0.320000 0.166667 Biso 1.000000 Fe
Fe14 1.0 0.260000 0.180000 0.166667 Biso 1.000000 Fe
Fe15 1.0 0.280000 0.040000 0.166667 Biso 1.000000 Fe
Fe16 1.0 0.300000 0.900000 0.166667 Biso 1.000000 Fe
Fe17 1.0 0.320000 0.760000 0.166667 Biso 1.000000 Fe
Fe18 1.0 0.340000 0.620000 0.166667 Biso 1.000000 Fe
Fe19 1.0 0.360000 0.480000 0.166667 Biso 1.000000 Fe
Fe20 1.0 0.380000 0.340000 0.166667 Biso 1.000000 Fe
Fe21 1.0 0.400000 0.200000 0.166667 Biso 1.000000 Fe
Fe22 1.0 0.420000 0.060000 0.166667 Biso 1.000000 Fe
Fe23 1.0 0.440000 0.920000 0.166667 Biso 1.000000 Fe
Fe24 1.0 0.460000 0.780000 0.166667 Biso 1.000000 Fe
Fe25 1.0 0.480000 0.640000 0.166667 Biso 1.000000 Fe
Fe26 1.0 0.520000 0.360000 0.166667 Biso 1.000000 Fe
Fe27 1.0 0.540000 0.220000 0.166667 Biso 1.000000 Fe
Fe28 1.0 0.560000 0.080000 0.166667 Biso 1.000000 Fe
Fe29 1.0 0.580000 0.940000 0.166667 Biso 1.000000 Fe
Fe30 1.0 0.600000 0.800000 0.166667 Biso 1.000000 Fe
Fe31 1.0 0.620000 0.660000 0.166667 Biso 1.000000 Fe
Fe32 1.0 0.640000 0.520000 0.166667 Biso 1.000000 Fe
Fe33 1.0 0.660000 0.380000 0.166667 Biso 1.000000 Fe
Fe34 1.0 0.680000 0.240000 0.166667 Biso 1.000000 Fe
Fe35 1.0 0.700000 0.100000 0.166667 Biso 1.000000 Fe
Fe36 1.0 0.720000 0.960000 0.166667 Biso 1.000000 Fe
Fe37 1.0 0.740000 0.820000 0.166667 Biso 1.000000 Fe
Fe38 1.0 0.760000 0.680000 0.166667 Biso 1.000000 Fe
Fe39 1.0 0.780000 0.540000 0.166667 Biso 1.000000 Fe
Fe40 1.0 0.800000 0.400000 0.166667 Biso 1.000000 Fe
Fe41 1.0 0.820000 0.260000 0.166667 Biso 1.000000 Fe
Fe42 1.0 0.840000 0.120000 0.166667 Biso 1.000000 Fe
Fe43 1.0 0.860000 0.980000 0.166667 Biso 1.000000 Fe
Fe44 1.0 0.880000 0.840000 0.166667 Biso 1.000000 Fe
Fe45 1.0 0.900000 0.700000 0.166667 Biso 1.000000 Fe
Fe46 1.0 0.920000 0.560000 0.166667 Biso 1.000000 Fe
Fe47 1.0 0.940000 0.420000 0.166667 Biso 1.000000 Fe
Fe48 1.0 0.960000 0.280000 0.166667 Biso 1.000000 Fe
Fe49 1.0 0.980000 0.140000 0.166667 Biso 1.000000 Fe
Fe50 1.0 0.028988 0.304292 0.500000 Biso 1.000000 Fe
Fe51 1.0 0.146590 0.225744 0.500000 Biso 1.000000 Fe
Fe52 1.0 0.814031 0.970406 0.500000 Biso 1.000000 Fe
Fe53 1.0 0.264191 0.147195 0.500000 Biso 1.000000 Fe
Fe54 1.0 0.931632 0.891858 0.500000 Biso 1.000000 Fe
Fe55 1.0 0.381793 0.068647 0.500000 Biso 1.000000 Fe
Fe56 1.0 0.107536 0.421894 0.500000 Biso 1.000000 Fe
Fe57 1.0 0.225138 0.343345 0.500000 Biso 1.000000 Fe
Fe58 1.0 0.342740 0.264797 0.500000 Biso 1.000000 Fe
Fe59 1.0 0.460341 0.186248 0.500000 Biso 1.000000 Fe
Fe60 1.0 0.577943 0.107700 0.500000 Biso 1.000000 Fe
Fe61 1.0 0.695544 0.029151 0.500000 Biso 1.000000 Fe
Fe62 1.0 0.068483 0.618044 0.500000 Biso 1.000000 Fe
Fe63 1.0 0.186085 0.539495 0.500000 Biso 1.000000 Fe
Fe64 1.0 0.303687 0.460947 0.500000 Biso 1.000000 Fe
Fe65 1.0 0.421288 0.382398 0.500000 Biso 1.000000 Fe
Fe66 1.0 0.538890 0.303850 0.500000 Biso 1.000000 Fe
Fe67 1.0 0.656491 0.225301 0.500000 Biso 1.000000 Fe
Fe68 1.0 0.774093 0.146753 0.500000 Biso 1.000000 Fe
Fe69 1.0 0.029430 0.814194 0.500000 Biso 1.000000 Fe
Fe70 1.0 0.891694 0.068204 0.500000 Biso 1.000000 Fe
Fe71 1.0 0.147032 0.735645 0.500000 Biso 1.000000 Fe
Fe72 1.0 0.264634 0.657097 0.500000 Biso 1.000000 Fe
Fe73 1.0 0.382235 0.578548 0.500000 Biso 1.000000 Fe
Fe74 1.0 0.617438 0.421451 0.500000 Biso 1.000000 Fe
Fe75 1.0 0.735040 0.342903 0.500000 Biso 1.000000 Fe
Fe76 1.0 0.852641 0.264354 0.500000 Biso 1.000000 Fe
Fe77 1.0 0.107979 0.931795 0.500000 Biso 1.000000 Fe
Fe78 1.0 0.970243 0.185806 0.500000 Biso 1.000000 Fe
Fe79 1.0 0.225580 0.853247 0.500000 Biso 1.000000 Fe
Fe80 1.0 0.343182 0.774698 0.500000 Biso 1.000000 Fe
Fe81 1.0 0.460784 0.696150 0.500000 Biso 1.000000 Fe
Fe82 1.0 0.578385 0.617601 0.500000 Biso 1.000000 Fe
Fe83 1.0 0.695987 0.539053 0.500000 Biso 1.000000 Fe
Fe84 1.0 0.813588 0.460504 0.500000 Biso 1.000000 Fe
Fe85 1.0 0.931190 0.381956 0.500000 Biso 1.000000 Fe
Fe86 1.0 0.304129 0.970849 0.500000 Biso 1.000000 Fe
Fe87 1.0 0.421731 0.892300 0.500000 Biso 1.000000 Fe
Fe88 1.0 0.539332 0.813752 0.500000 Biso 1.000000 Fe
Fe89 1.0 0.656934 0.735203 0.500000 Biso 1.000000 Fe
Fe90 1.0 0.774535 0.656654 0.500000 Biso 1.000000 Fe
Fe91 1.0 0.892137 0.578106 0.500000 Biso 1.000000 Fe
Fe92 1.0 0.617881 0.931353 0.500000 Biso 1.000000 Fe
Fe93 1.0 0.068041 0.108142 0.500000 Biso 1.000000 Fe
Fe94 1.0 0.735482 0.852804 0.500000 Biso 1.000000 Fe
Fe95 1.0 0.185642 0.029594 0.500000 Biso 1.000000 Fe
Fe96 1.0 0.853084 0.774256 0.500000 Biso 1.000000 Fe
Fe97 1.0 0.970685 0.695707 0.500000 Biso 1.000000 Fe
Fe98 1.0 -0.000000 -0.000000 0.500000 Biso 1.000000 Fe
Fe99 1.0 -0.000000 0.500000 0.500000 Biso 1.000000 Fe
Fe100 1.0 0.500000 -0.000000 0.500000 Biso 1.000000 Fe
Fe101 1.0 0.884603 0.938270 0.833333 Biso 1.000000 Fe
Fe102 1.0 0.070675 0.374779 0.833333 Biso 1.000000 Fe
Fe103 1.0 0.965101 0.821995 0.833333 Biso 1.000000 Fe
Fe104 1.0 0.151174 0.258504 0.833333 Biso 1.000000 Fe
Fe105 1.0 0.231672 0.142229 0.833333 Biso 1.000000 Fe
Fe106 1.0 0.312171 0.025953 0.833333 Biso 1.000000 Fe
Fe107 1.0 0.025953 0.687829 0.833333 Biso 1.000000 Fe
Fe108 1.0 0.106452 0.571554 0.833333 Biso 1.000000 Fe
Fe109 1.0 0.186950 0.455278 0.833333 Biso 1.000000 Fe
Fe110 1.0 0.267449 0.339003 0.833333 Biso 1.000000 Fe
Fe111 1.0 0.347948 0.222727 0.833333 Biso 1.000000 Fe
Fe112 1.0 0.428446 0.106452 0.833333 Biso 1.000000 Fe
Fe113 1.0 0.061730 0.884603 0.833333 Biso 1.000000 Fe
Fe114 1.0 0.142228 0.768327 0.833333 Biso 1.000000 Fe
Fe115 1.0 0.222727 0.652052 0.833333 Biso 1.000000 Fe
Fe116 1.0 0.303226 0.535777 0.833333 Biso 1.000000 Fe
Fe117 1.0 0.383724 0.419501 0.833333 Biso 1.000000 Fe
Fe118 1.0 0.464223 0.303226 0.833333 Biso 1.000000 Fe
Fe119 1.0 0.544722 0.186951 0.833333 Biso 1.000000 Fe
Fe120 1.0 0.625220 0.070675 0.833333 Biso 1.000000 Fe
Fe121 1.0 0.178005 0.965102 0.833333 Biso 1.000000 Fe
Fe122 1.0 0.258504 0.848826 0.833333 Biso 1.000000 Fe
Fe123 1.0 0.339002 0.732551 0.833333 Biso 1.000000 Fe
Fe124 1.0 0.419501 0.616275 0.833333 Biso 1.000000 Fe
Fe125 1.0 0.580498 0.383725 0.833333 Biso 1.000000 Fe
Fe126 1.0 0.660997 0.267449 0.833333 Biso 1.000000 Fe
Fe127 1.0 0.741496 0.151174 0.833333 Biso 1.000000 Fe
Fe128 1.0 0.821994 0.034898 0.833333 Biso 1.000000 Fe
Fe129 1.0 0.374779 0.929325 0.833333 Biso 1.000000 Fe
Fe130 1.0 0.455278 0.813049 0.833333 Biso 1.000000 Fe
Fe131 1.0 0.535777 0.696774 0.833333 Biso 1.000000 Fe
Fe132 1.0 0.616275 0.580499 0.833333 Biso 1.000000 Fe
Fe133 1.0 0.696774 0.464223 0.833333 Biso 1.000000 Fe
Fe134 1.0 0.777273 0.347948 0.833333 Biso 1.000000 Fe
Fe135 1.0 0.857771 0.231673 0.833333 Biso 1.000000 Fe
Fe136 1.0 0.938270 0.115397 0.833333 Biso 1.000000 Fe
Fe137 1.0 0.571553 0.893548 0.833333 Biso 1.000000 Fe
Fe138 1.0 0.652052 0.777273 0.833333 Biso 1.000000 Fe
Fe139 1.0 0.732551 0.660997 0.833333 Biso 1.000000 Fe
Fe140 1.0 0.813049 0.544722 0.833333 Biso 1.000000 Fe
Fe141 1.0 0.893548 0.428447 0.833333 Biso 1.000000 Fe
Fe142 1.0 0.974046 0.312171 0.833333 Biso 1.000000 Fe
Fe143 1.0 0.687829 0.974047 0.833333 Biso 1.000000 Fe
Fe144 1.0 0.768327 0.857771 0.833333 Biso 1.000000 Fe
Fe145 1.0 0.848826 0.741496 0.833333 Biso 1.000000 Fe
Fe146 1.0 0.034898 0.178005 0.833333 Biso 1.000000 Fe
Fe147 1.0 0.929325 0.625221 0.833333 Biso 1.000000 Fe
Fe148 1.0 0.115397 0.061730 0.833333 Biso 1.000000 Fe
S1 1.0 0.000000 0.500000 0.253400 Biso 1.000000 S
S2 1.0 0.020000 0.360000 0.079933 Biso 1.000000 S
S3 1.0 0.040000 0.220000 0.253400 Biso 1.000000 S
S4 1.0 0.060000 0.080000 0.079933 Biso 1.000000 S
S5 1.0 0.080000 0.940000 0.253400 Biso 1.000000 S
S6 1.0 0.100000 0.800000 0.079933 Biso 1.000000 S
S7 1.0 0.120000 0.660000 0.253400 Biso 1.000000 S
S8 1.0 0.140000 0.520000 0.079933 Biso 1.000000 S
S9 1.0 0.160000 0.380000 0.253400 Biso 1.000000 S
S10 1.0 0.180000 0.240000 0.079933 Biso 1.000000 S
S11 1.0 0.200000 0.100000 0.253400 Biso 1.000000 S
S12 1.0 0.220000 0.960000 0.079933 Biso 1.000000 S
S13 1.0 0.240000 0.820000 0.253400 Biso 1.000000 S
S14 1.0 0.260000 0.680000 0.079933 Biso 1.000000 S
S15 1.0 0.280000 0.540000 0.253400 Biso 1.000000 S
S16 1.0 0.300000 0.400000 0.079933 Biso 1.000000 S
S17 1.0 0.320000 0.260000 0.253400 Biso 1.000000 S
S18 1.0 0.340000 0.120000 0.079933 Biso 1.000000 S
S19 1.0 0.360000 0.980000 0.253400 Biso 1.000000 S
S20 1.0 0.380000 0.840000 0.079933 Biso 1.000000 S
S21 1.0 0.400000 0.700000 0.253400 Biso 1.000000 S
S22 1.0 0.420000 0.560000 0.079933 Biso 1.000000 S
S23 1.0 0.440000 0.420000 0.253400 Biso 1.000000 S
S24 1.0 0.460000 0.280000 0.079933 Biso 1.000000 S
S25 1.0 0.480000 0.140000 0.253400 Biso 1.000000 S
S26 1.0 0.500000 0.000000 0.079933 Biso 1.000000 S
S27 1.0 0.520000 0.860000 0.253400 Biso 1.000000 S
S28 1.0 0.540000 0.720000 0.079933 Biso 1.000000 S
S29 1.0 0.560000 0.580000 0.253400 Biso 1.000000 S
S30 1.0 0.580000 0.440000 0.079933 Biso 1.000000 S
S31 1.0 0.600000 0.300000 0.253400 Biso 1.000000 S
S32 1.0 0.620000 0.160000 0.079933 Biso 1.000000 S
S33 1.0 0.640000 0.020000 0.253400 Biso 1.000000 S
S34 1.0 0.660000 0.880000 0.079933 Biso 1.000000 S
S35 1.0 0.680000 0.740000 0.253400 Biso 1.000000 S
S36 1.0 0.700000 0.600000 0.079933 Biso 1.000000 S
S37 1.0 0.720000 0.460000 0.253400 Biso 1.000000 S
S38 1.0 0.740000 0.320000 0.079933 Biso 1.000000 S
S39 1.0 0.760000 0.180000 0.253400 Biso 1.000000 S
S40 1.0 0.780000 0.040000 0.079933 Biso 1.000000 S
S41 1.0 0.800000 0.900000 0.253400 Biso 1.000000 S
S42 1.0 0.820000 0.760000 0.079933 Biso 1.000000 S
S43 1.0 0.840000 0.620000 0.253400 Biso 1.000000 S
S44 1.0 0.860000 0.480000 0.079933 Biso 1.000000 S
S45 1.0 0.880000 0.340000 0.253400 Biso 1.000000 S
S46 1.0 0.900000 0.200000 0.079933 Biso 1.000000 S
S47 1.0 0.920000 0.060000 0.253400 Biso 1.000000 S
S48 1.0 0.940000 0.920000 0.079933 Biso 1.000000 S
S49 1.0 0.960000 0.780000 0.253400 Biso 1.000000 S
S50 1.0 0.980000 0.640000 0.079933 Biso 1.000000 S
S51 1.0 0.166116 0.127669 0.586733 Biso 1.000000 S
S52 1.0 0.833557 0.872331 0.586733 Biso 1.000000 S
S53 1.0 0.283718 0.049120 0.413267 Biso 1.000000 S
S54 1.0 0.951159 0.793783 0.413267 Biso 1.000000 S
S55 1.0 0.009461 0.402367 0.413267 Biso 1.000000 S
S56 1.0 0.127063 0.323819 0.586733 Biso 1.000000 S
S57 1.0 0.244665 0.245270 0.413267 Biso 1.000000 S
S58 1.0 0.912106 0.989933 0.413267 Biso 1.000000 S
S59 1.0 0.362266 0.166722 0.586733 Biso 1.000000 S
S60 1.0 0.479868 0.088173 0.413267 Biso 1.000000 S
S61 1.0 0.597469 0.009625 0.586733 Biso 1.000000 S
S62 1.0 0.088010 0.519969 0.586733 Biso 1.000000 S
S63 1.0 0.205612 0.441420 0.413267 Biso 1.000000 S
S64 1.0 0.323213 0.362872 0.586733 Biso 1.000000 S
S65 1.0 0.440815 0.284323 0.413267 Biso 1.000000 S
S66 1.0 0.558416 0.205775 0.586733 Biso 1.000000 S
S67 1.0 0.676018 0.127226 0.413267 Biso 1.000000 S
S68 1.0 0.793619 0.048678 0.586733 Biso 1.000000 S
S69 1.0 0.048957 0.716119 0.586733 Biso 1.000000 S
S70 1.0 0.166558 0.637570 0.413267 Biso 1.000000 S
S71 1.0 0.284160 0.559022 0.586733 Biso 1.000000 S
S72 1.0 0.401762 0.480473 0.413267 Biso 1.000000 S
S73 1.0 0.519363 0.401925 0.586733 Biso 1.000000 S
S74 1.0 0.636965 0.323376 0.413267 Biso 1.000000 S
S75 1.0 0.754566 0.244828 0.586733 Biso 1.000000 S
S76 1.0 0.009904 0.912269 0.586733 Biso 1.000000 S
S77 1.0 0.872168 0.166279 0.413267 Biso 1.000000 S
S78 1.0 0.127505 0.833721 0.413267 Biso 1.000000 S
S79 1.0 0.989769 0.087731 0.586733 Biso 1.000000 S
S80 1.0 0.245107 0.755172 0.586733 Biso 1.000000 S
S81 1.0 0.362709 0.676623 0.413267 Biso 1.000000 S
S82 1.0 0.480310 0.598075 0.586733 Biso 1.000000 S
S83 1.0 0.597912 0.519526 0.413267 Biso 1.000000 S
S84 1.0 0.715513 0.440978 0.586733 Biso 1.000000 S
S85 1.0 0.833115 0.362429 0.413267 Biso 1.000000 S
S86 1.0 0.950716 0.283881 0.586733 Biso 1.000000 S
S87 1.0 0.206054 0.951322 0.586733 Biso 1.000000 S
S88 1.0 0.323656 0.872773 0.413267 Biso 1.000000 S
S89 1.0 0.441257 0.794225 0.586733 Biso 1.000000 S
S90 1.0 0.558859 0.715677 0.413267 Biso 1.000000 S
S91 1.0 0.676460 0.637128 0.586733 Biso 1.000000 S
S92 1.0 0.794062 0.558579 0.413267 Biso 1.000000 S
S93 1.0 0.911663 0.480031 0.586733 Biso 1.000000 S
S94 1.0 0.402204 0.990375 0.586733 Biso 1.000000 S
S95 1.0 0.519806 0.911827 0.413267 Biso 1.000000 S
S96 1.0 0.637407 0.833278 0.586733 Biso 1.000000 S
S97 1.0 0.087567 0.010067 0.413267 Biso 1.000000 S
S98 1.0 0.755009 0.754730 0.413267 Biso 1.000000 S
S99 1.0 0.872610 0.676181 0.586733 Biso 1.000000 S
S100 1.0 0.990212 0.597632 0.413267 Biso 1.000000 S
S101 1.0 0.048514 0.206217 0.413267 Biso 1.000000 S
S102 1.0 0.715956 0.950880 0.413267 Biso 1.000000 S
S103 1.0 0.052787 0.276392 0.920067 Biso 1.000000 S
S104 1.0 0.947213 0.723608 0.920067 Biso 1.000000 S
S105 1.0 0.133285 0.160117 0.746600 Biso 1.000000 S
S106 1.0 0.213784 0.043842 0.920067 Biso 1.000000 S
S107 1.0 0.008065 0.589442 0.746600 Biso 1.000000 S
S108 1.0 0.088563 0.473166 0.920067 Biso 1.000000 S
S109 1.0 0.982990 0.920382 0.920067 Biso 1.000000 S
S110 1.0 0.169062 0.356891 0.746600 Biso 1.000000 S
S111 1.0 0.249561 0.240616 0.920067 Biso 1.000000 S
S112 1.0 0.330059 0.124340 0.746600 Biso 1.000000 S
S113 1.0 0.410558 0.008065 0.920067 Biso 1.000000 S
S114 1.0 0.043842 0.786216 0.746600 Biso 1.000000 S
S115 1.0 0.124340 0.669941 0.920067 Biso 1.000000 S
S116 1.0 0.204839 0.553665 0.746600 Biso 1.000000 S
S117 1.0 0.285337 0.437390 0.920067 Biso 1.000000 S
S118 1.0 0.365836 0.321114 0.746600 Biso 1.000000 S
S119 1.0 0.446335 0.204839 0.920067 Biso 1.000000 S
S120 1.0 0.526833 0.088564 0.746600 Biso 1.000000 S
S121 1.0 0.079618 0.982990 0.746600 Biso 1.000000 S
S122 1.0 0.160117 0.866715 0.920067 Biso 1.000000 S
S123 1.0 0.240615 0.750439 0.746600 Biso 1.000000 S
S124 1.0 0.321114 0.634164 0.920067 Biso 1.000000 S
S125 1.0 0.401613 0.517888 0.746600 Biso 1.000000 S
S126 1.0 0.482111 0.401613 0.920067 Biso 1.000000 S
S127 1.0 0.562610 0.285338 0.746600 Biso 1.000000 S
S128 1.0 0.643109 0.169062 0.920067 Biso 1.000000 S
S129 1.0 0.723607 0.052787 0.746600 Biso 1.000000 S
S130 1.0 0.276392 0.947213 0.746600 Biso 1.000000 S
S131 1.0 0.356891 0.830938 0.920067 Biso 1.000000 S
S132 1.0 0.437389 0.714662 0.746600 Biso 1.000000 S
S133 1.0 0.517888 0.598387 0.920067 Biso 1.000000 S
S134 1.0 0.598387 0.482112 0.746600 Biso 1.000000 S
S135 1.0 0.678885 0.365836 0.920067 Biso 1.000000 S
S136 1.0 0.759384 0.249561 0.746600 Biso 1.000000 S
S137 1.0 0.839883 0.133285 0.920067 Biso 1.000000 S
S138 1.0 0.920381 0.017010 0.746600 Biso 1.000000 S
S139 1.0 0.473166 0.911436 0.746600 Biso 1.000000 S
S140 1.0 0.553665 0.795161 0.920067 Biso 1.000000 S
S141 1.0 0.634164 0.678886 0.746600 Biso 1.000000 S
S142 1.0 0.714662 0.562610 0.920067 Biso 1.000000 S
S143 1.0 0.795161 0.446335 0.746600 Biso 1.000000 S
S144 1.0 0.875659 0.330060 0.920067 Biso 1.000000 S
S145 1.0 0.956158 0.213784 0.746600 Biso 1.000000 S
S146 1.0 0.600442 0.981935 0.920067 Biso 1.000000 S
S147 1.0 0.669940 0.875660 0.746600 Biso 1.000000 S
S148 1.0 0.750439 0.759384 0.920067 Biso 1.000000 S
S149 1.0 0.830938 0.643109 0.746600 Biso 1.000000 S
S150 1.0 0.017010 0.079618 0.920067 Biso 1.000000 S
S151 1.0 0.911436 0.526834 0.920067 Biso 1.000000 S
S152 1.0 0.991935 0.400558 0.746600 Biso 1.000000 S
S153 1.0 0.786216 0.956158 0.920067 Biso 1.000000 S
S154 1.0 0.866714 0.839883 0.746600 Biso 1.000000 S
Fe152 1.0 0.500000 0.500000 0.166667 Biso 1.000000 Fe
Fe153 1.0 0.499837 0.500000 0.500000 Biso 1.000000 Fe
Fe154 1.0 0.500000 0.500000 0.833333 Biso 1.000000 Fe
Fe149 1.0 0.000000 0.000000 0.833333 Biso 1.000000 Fe
Fe150 1.0 0.000000 0.500000 0.833333 Biso 1.000000 Fe
Fe151 1.0 0.500000 0.000000 0.833333 Biso 1.000000 Fe
####################################################################### 
# 
# 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_UM3325
_database_code_depnum_ccdc_archive 'CCDC 2269325'
loop_
_audit_author_name
_audit_author_address
'Efrain Rodriguez'
;University of Maryland College Park
United States of America
;
_audit_update_record             
;
2023-06-12 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;

_audit_creation_method           'SHELXL-2015 & ZCIF'
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
'catena-(bis(tris(ethylenediamino)-iron) ethylenediaminium icosasulfide-hexadeca-iron)'
_chemical_formula_moiety         'Fe16 S20, 2(C6 H24 Fe N6), C2 H10 N2'
_chemical_formula_sum            'C28 H116 Fe36 N28 S40'
_chemical_formula_weight         2,069.24

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.3980(6)
_cell_length_b                   33.341(3)
_cell_length_c                   20.5508(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.1180(10)
_cell_angle_gamma                90
_cell_volume                     5754.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3736
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      26.3

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_F_000             4112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    5.139
_shelx_estimated_absorpt_T_min   0.187
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_process_details   'SADABS (Krause et al, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46965
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.573
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11927
_reflns_number_gt                7804
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2 (Bruker, 2010)'
_computing_cell_refinement       'Apex2, Saint'
_computing_data_reduction        'Apex2, Saint'
_computing_structure_solution    'ShelXT-2014 (Sheldrick, 2015a)'
_computing_structure_refinement  'ShelXL-2015 (Sheldrick, 2015c)'
_computing_molecular_graphics    'Olex2 (Dolomanov, 2009)'
_computing_publication_material  'Apex2, SHELXL-2015, Platon (Spek, 2015)'
_refine_special_details          
;
Refined as a 2-component peudo-merhohedral twin by reflection in 001 plane
yielding about 2:1 components' ratio.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0098P)²+9.2605P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11927
_refine_ls_number_parameters     631
_refine_ls_number_restraints     161
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.0992
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.8400(16) 0.2717(3) 0.1868(5) 0.040(3) Uani 0.734(8) 1 d D U P A 1
H1A H 0.751206 0.259956 0.169973 0.061 Uiso 0.734(8) 1 calc R U P A 1
H1B H 0.913371 0.252524 0.196413 0.061 Uiso 0.734(8) 1 calc R U P A 1
H1C H 0.881327 0.289095 0.157184 0.061 Uiso 0.734(8) 1 calc R U P A 1
C1 C 0.7993(19) 0.2929(4) 0.2443(6) 0.048(2) Uani 0.734(8) 1 d D U P A 1
H1D H 0.901360 0.301604 0.264021 0.057 Uiso 0.734(8) 1 calc R U P A 1
H1E H 0.753526 0.272791 0.274393 0.057 Uiso 0.734(8) 1 calc R U P A 1
C2 C 0.690(2) 0.3288(4) 0.2472(6) 0.047(3) Uani 0.734(8) 1 d D U P A 1
H2A H 0.586861 0.319119 0.264043 0.057 Uiso 0.734(8) 1 calc R U P A 1
H2B H 0.734510 0.347066 0.280631 0.057 Uiso 0.734(8) 1 calc R U P A 1
N2 N 0.6561(18) 0.3526(3) 0.1922(5) 0.053(3) Uani 0.734(8) 1 d D U P A 1
H2C H 0.743291 0.353680 0.166030 0.079 Uiso 0.734(8) 1 calc R U P A 1
H2D H 0.629627 0.377799 0.205180 0.079 Uiso 0.734(8) 1 calc R U P A 1
H2E H 0.573237 0.341598 0.169800 0.079 Uiso 0.734(8) 1 calc R U P A 1
N1A N 0.887(4) 0.2840(10) 0.2873(14) 0.062(6) Uani 0.266(8) 1 d D U P A 2
H1A1 H 0.871155 0.304004 0.316742 0.093 Uiso 0.266(8) 1 calc R U P A 2
H1A2 H 0.991984 0.277567 0.286005 0.093 Uiso 0.266(8) 1 calc R U P A 2
H1A3 H 0.829272 0.262076 0.299135 0.093 Uiso 0.266(8) 1 calc R U P A 2
C1A C 0.837(5) 0.2971(12) 0.2250(13) 0.048(2) Uani 0.266(8) 1 d D U P A 2
H1A4 H 0.811606 0.272961 0.198890 0.057 Uiso 0.266(8) 1 calc R U P A 2
H1A5 H 0.928581 0.310419 0.204009 0.057 Uiso 0.266(8) 1 calc R U P A 2
C2A C 0.695(5) 0.3254(12) 0.2203(11) 0.044(3) Uani 0.266(8) 1 d D U P A 2
H2A1 H 0.727132 0.348348 0.192669 0.053 Uiso 0.266(8) 1 calc R U P A 2
H2A2 H 0.608967 0.311095 0.196876 0.053 Uiso 0.266(8) 1 calc R U P A 2
N2A N 0.630(4) 0.3411(8) 0.2784(12) 0.033(5) Uani 0.266(8) 1 d D U P A 2
H2A3 H 0.626076 0.321553 0.309200 0.049 Uiso 0.266(8) 1 calc R U P A 2
H2A4 H 0.529217 0.350250 0.270460 0.049 Uiso 0.266(8) 1 calc R U P A 2
H2A5 H 0.691246 0.361743 0.292888 0.049 Uiso 0.266(8) 1 calc R U P A 2
Fe1 Fe 0.15963(16) 0.17005(3) 0.24392(5) 0.0171(3) Uani 1 1 d . . . . .
N11 N 0.1838(10) 0.10955(19) 0.1955(3) 0.0231(17) Uani 1 1 d . . . . .
H11A H 0.085459 0.099601 0.186229 0.028 Uiso 1 1 calc R U . . .
H11B H 0.237837 0.112290 0.157382 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2693(11) 0.0815(2) 0.2383(4) 0.027(2) Uani 1 1 d . . . . .
H11C H 0.315519 0.059455 0.212151 0.032 Uiso 1 1 calc R U . . .
H11D H 0.194591 0.069716 0.270176 0.032 Uiso 1 1 calc R U . . .
C12 C 0.3992(11) 0.1037(3) 0.2732(4) 0.027(2) Uani 1 1 d . . . . .
H12A H 0.452730 0.085644 0.304617 0.032 Uiso 1 1 calc R U . . .
H12B H 0.479476 0.113300 0.241624 0.032 Uiso 1 1 calc R U . . .
N12 N 0.3285(10) 0.13770(19) 0.3074(3) 0.0173(17) Uani 1 1 d . . . . .
H12C H 0.406874 0.154752 0.320534 0.021 Uiso 1 1 calc R U . . .
H12D H 0.276691 0.128776 0.343463 0.021 Uiso 1 1 calc R U . . .
N13 N 0.3528(10) 0.19761(19) 0.1843(3) 0.0237(18) Uani 1 1 d . . . . .
H13A H 0.432769 0.179600 0.178054 0.028 Uiso 1 1 calc R U . . .
H13B H 0.313990 0.204965 0.144651 0.028 Uiso 1 1 calc R U . . .
C13 C 0.4133(11) 0.2329(3) 0.2190(4) 0.026(2) Uani 1 1 d . . . . .
H13C H 0.478484 0.249456 0.189208 0.031 Uiso 1 1 calc R U . . .
H13D H 0.481704 0.224276 0.255716 0.031 Uiso 1 1 calc R U . . .
C14 C 0.2767(11) 0.2570(2) 0.2440(4) 0.028(2) Uani 1 1 d . . . . .
H14A H 0.316734 0.280422 0.268743 0.033 Uiso 1 1 calc R U . . .
H14B H 0.211584 0.266967 0.207188 0.033 Uiso 1 1 calc R U . . .
N14 N 0.1786(11) 0.2313(2) 0.2868(3) 0.0221(19) Uani 1 1 d . . . . .
H14C H 0.079710 0.242120 0.291133 0.027 Uiso 1 1 calc R U . . .
H14D H 0.223944 0.229802 0.326950 0.027 Uiso 1 1 calc R U . . .
N15 N -0.0526(9) 0.1572(2) 0.3068(3) 0.0229(18) Uani 1 1 d . . . . .
H15A H -0.060478 0.130352 0.314363 0.027 Uiso 1 1 calc R U . . .
H15B H -0.042442 0.169925 0.345774 0.027 Uiso 1 1 calc R U . . .
C15 C -0.1954(11) 0.1716(3) 0.2724(4) 0.030(2) Uani 1 1 d . . . . .
H15C H -0.209295 0.200658 0.280897 0.035 Uiso 1 1 calc R U . . .
H15D H -0.290396 0.157490 0.289320 0.035 Uiso 1 1 calc R U . . .
C16 C -0.1827(12) 0.1647(3) 0.2005(4) 0.031(2) Uani 1 1 d . . . . .
H16A H -0.181384 0.135605 0.191271 0.038 Uiso 1 1 calc R U . . .
H16B H -0.275629 0.176693 0.178034 0.038 Uiso 1 1 calc R U . . .
N16 N -0.0352(9) 0.1833(2) 0.1769(3) 0.0224(17) Uani 1 1 d . . . . .
H16C H -0.048559 0.210327 0.173726 0.027 Uiso 1 1 calc R U . . .
H16D H -0.011597 0.173652 0.136634 0.027 Uiso 1 1 calc R U . . .
Fe2 Fe 0.33598(16) 0.45503(3) 0.25231(5) 0.0170(3) Uani 1 1 d . . . . .
N21 N 0.5309(9) 0.4405(2) 0.1860(3) 0.0261(19) Uani 1 1 d . . . . .
H21A H 0.543033 0.413399 0.183280 0.031 Uiso 1 1 calc R U . . .
H21B H 0.509113 0.450079 0.145501 0.031 Uiso 1 1 calc R U . . .
C21 C 0.6807(13) 0.4593(4) 0.2118(4) 0.051(3) Uani 1 1 d . . . . .
H21C H 0.773574 0.446389 0.190926 0.061 Uiso 1 1 calc R U . . .
H21D H 0.681773 0.488058 0.199800 0.061 Uiso 1 1 calc R U . . .
C22 C 0.6963(13) 0.4559(4) 0.2808(4) 0.044(3) Uani 1 1 d . . . . .
H22A H 0.784596 0.473179 0.295968 0.052 Uiso 1 1 calc R U . . .
H22B H 0.722528 0.427790 0.292287 0.052 Uiso 1 1 calc R U . . .
N22 N 0.5459(9) 0.4679(2) 0.3141(3) 0.0196(17) Uani 1 1 d . . . . .
H22C H 0.549171 0.494578 0.323269 0.023 Uiso 1 1 calc R U . . .
H22D H 0.537037 0.454314 0.352305 0.023 Uiso 1 1 calc R U . . .
N23 N 0.3158(10) 0.51560(19) 0.2052(3) 0.0228(18) Uani 1 1 d . . . . .
H23A H 0.414903 0.524980 0.195826 0.027 Uiso 1 1 calc R U . . .
H23B H 0.260992 0.513276 0.167110 0.027 Uiso 1 1 calc R U . . .
C23 C 0.2335(12) 0.5444(3) 0.2481(5) 0.035(3) Uani 1 1 d . . . . .
H23C H 0.192859 0.567284 0.222180 0.042 Uiso 1 1 calc R U . . .
H23D H 0.308575 0.554918 0.281125 0.042 Uiso 1 1 calc R U . . .
C24 C 0.0968(11) 0.5232(3) 0.2811(4) 0.025(2) Uani 1 1 d . . . . .
H24A H 0.044082 0.541342 0.312496 0.029 Uiso 1 1 calc R U . . .
H24B H 0.017120 0.514419 0.248508 0.029 Uiso 1 1 calc R U . . .
N24 N 0.1661(10) 0.48763(19) 0.3157(3) 0.0209(17) Uani 1 1 d . . . . .
H24C H 0.086200 0.470767 0.327757 0.025 Uiso 1 1 calc R U . . .
H24D H 0.217182 0.495969 0.352339 0.025 Uiso 1 1 calc R U . . .
N25 N 0.1470(10) 0.4271(2) 0.1910(3) 0.0228(17) Uani 1 1 d . . . . .
H25A H 0.067115 0.445059 0.184046 0.027 Uiso 1 1 calc R U . . .
H25B H 0.188217 0.420036 0.151720 0.027 Uiso 1 1 calc R U . . .
C25 C 0.0833(12) 0.3910(3) 0.2245(4) 0.029(2) Uani 1 1 d . . . . .
H25C H 0.023209 0.374171 0.193275 0.035 Uiso 1 1 calc R U . . .
H25D H 0.010385 0.399132 0.259912 0.035 Uiso 1 1 calc R U . . .
C26 C 0.2214(10) 0.3680(2) 0.2517(4) 0.025(2) Uani 1 1 d . . . . .
H26A H 0.181466 0.344755 0.276710 0.030 Uiso 1 1 calc R U . . .
H26B H 0.287631 0.357766 0.215554 0.030 Uiso 1 1 calc R U . . .
N26 N 0.3197(10) 0.3937(2) 0.2946(3) 0.0243(18) Uani 1 1 d . . . . .
H26C H 0.418934 0.382992 0.298621 0.029 Uiso 1 1 calc R U . . .
H26D H 0.275144 0.394928 0.334846 0.029 Uiso 1 1 calc R U . . .
Fe11 Fe 0.65763(18) 0.00870(4) 0.49378(6) 0.0129(3) Uani 1 1 d . . . . .
Fe12 Fe 0.96621(17) 0.04065(4) 0.49080(6) 0.0120(3) Uani 1 1 d . . . . .
Fe13 Fe 0.53590(18) 0.08499(4) 0.48836(6) 0.0129(3) Uani 1 1 d . . . . .
Fe14 Fe 0.84389(18) 0.11705(4) 0.48486(6) 0.0119(3) Uani 1 1 d . . . . .
S10 S 0.7538(3) 0.06451(7) 0.54950(10) 0.0129(5) Uani 1 1 d . . . . .
S11 S 0.4495(3) 0.03102(7) 0.42900(11) 0.0143(5) Uani 1 1 d . . . . .
S12 S 0.8647(3) -0.01259(7) 0.43392(10) 0.0142(5) Uani 1 1 d . . . . .
S13 S 1.0510(3) 0.09074(7) 0.42422(11) 0.0141(5) Uani 1 1 d . . . . .
S14 S 0.6335(3) 0.13490(7) 0.42272(11) 0.0147(5) Uani 1 1 d . . . . .
Fe21 Fe 0.15915(18) 0.13329(4) 0.49877(6) 0.0131(3) Uani 1 1 d . . . . .
Fe22 Fe 0.46746(17) 0.16593(4) 0.49588(6) 0.0132(3) Uani 1 1 d . . . . .
Fe23 Fe 0.34253(17) 0.24304(4) 0.49200(6) 0.0130(3) Uani 1 1 d . . . . .
Fe24 Fe 0.03305(17) 0.21022(4) 0.49383(6) 0.0135(3) Uani 1 1 d . . . . .
S20 S 0.2487(4) 0.18704(8) 0.43603(8) 0.0131(4) Uani 1 1 d . . . . .
S21 S -0.0462(3) 0.15885(7) 0.55890(11) 0.0148(5) Uani 1 1 d . . . . .
S22 S 0.3696(3) 0.11588(7) 0.56114(11) 0.0146(5) Uani 1 1 d . . . . .
S23 S 0.5507(3) 0.21968(7) 0.55492(11) 0.0155(5) Uani 1 1 d . . . . .
S24 S 0.1335(3) 0.26296(7) 0.55228(11) 0.0150(5) Uani 1 1 d . . . . .
Fe31 Fe 0.65810(18) 0.25731(4) 0.47515(6) 0.0137(3) Uani 1 1 d . . . . .
Fe32 Fe 0.96485(17) 0.29101(4) 0.47608(6) 0.0142(3) Uani 1 1 d . . . . .
Fe33 Fe 0.83799(18) 0.36708(4) 0.47913(6) 0.0130(3) Uani 1 1 d . . . . .
Fe34 Fe 0.53135(17) 0.33356(4) 0.47694(6) 0.0133(3) Uani 1 1 d . . . . .
S30 S 0.7482(3) 0.31132(8) 0.53650(8) 0.0123(4) Uani 1 1 d . . . . .
S31 S 0.4499(3) 0.28141(7) 0.41274(11) 0.0150(5) Uani 1 1 d . . . . .
S32 S 0.8689(3) 0.23831(7) 0.41566(11) 0.0155(5) Uani 1 1 d . . . . .
S33 S 1.0438(3) 0.34483(7) 0.41522(11) 0.0162(5) Uani 1 1 d . . . . .
S34 S 0.6266(3) 0.38757(7) 0.41980(10) 0.0157(5) Uani 1 1 d . . . . .
Fe41 Fe 0.15387(18) 0.38184(4) 0.49578(6) 0.0135(3) Uani 1 1 d . . . . .
Fe42 Fe 0.46700(17) 0.41424(4) 0.49936(6) 0.0136(3) Uani 1 1 d . . . . .
Fe43 Fe 0.34263(18) 0.49145(4) 0.50710(6) 0.0133(3) Uani 1 1 d . . . . .
Fe44 Fe 0.03243(17) 0.45935(4) 0.50280(6) 0.0131(3) Uani 1 1 d . . . . .
S40 S 0.2494(3) 0.43875(7) 0.44266(10) 0.0115(5) Uani 1 1 d . . . . .
S41 S -0.0527(3) 0.40472(7) 0.55942(11) 0.0144(5) Uani 1 1 d . . . . .
S42 S 0.3655(3) 0.36037(7) 0.55435(11) 0.0146(5) Uani 1 1 d . . . . .
S43 S 0.5537(3) 0.46476(7) 0.56571(11) 0.0143(5) Uani 1 1 d . . . . .
S44 S 0.1348(3) 0.50823(7) 0.56979(10) 0.0150(5) Uani 1 1 d . . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.419(11) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
C1 C2 1.509(14) . ?
C1 H1D 0.9900 . ?
C1 H1E 0.9900 . ?
C2 N2 1.409(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N2 H2C 0.9100 . ?
N2 H2D 0.9100 . ?
N2 H2E 0.9100 . ?
N1A C1A 1.414(13) . ?
N1A H1A1 0.9100 . ?
N1A H1A2 0.9100 . ?
N1A H1A3 0.9100 . ?
C1A C2A 1.522(16) . ?
C1A H1A4 0.9900 . ?
C1A H1A5 0.9900 . ?
C2A N2A 1.418(13) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
N2A H2A3 0.9100 . ?
N2A H2A4 0.9100 . ?
N2A H2A5 0.9100 . ?
Fe1 N16 2.182(7) . ?
Fe1 N12 2.207(7) . ?
Fe1 N14 2.229(7) . ?
Fe1 N13 2.233(7) . ?
Fe1 N15 2.245(8) . ?
Fe1 N11 2.259(6) . ?
N11 C11 1.469(10) . ?
N11 H11A 0.9100 . ?
N11 H11B 0.9100 . ?
C11 C12 1.500(12) . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C12 N12 1.461(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N12 H12C 0.9100 . ?
N12 H12D 0.9100 . ?
N13 C13 1.466(10) . ?
N13 H13A 0.9100 . ?
N13 H13B 0.9100 . ?
C13 C14 1.494(12) . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C14 N14 1.480(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N14 H14C 0.9100 . ?
N14 H14D 0.9100 . ?
N15 C15 1.472(11) . ?
N15 H15A 0.9100 . ?
N15 H15B 0.9100 . ?
C15 C16 1.500(10) . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C16 N16 1.468(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N16 H16C 0.9100 . ?
N16 H16D 0.9100 . ?
Fe2 N21 2.187(7) . ?
Fe2 N22 2.212(7) . ?
Fe2 N24 2.218(7) . ?
Fe2 N26 2.226(7) . ?
Fe2 N25 2.228(8) . ?
Fe2 N23 2.246(6) . ?
N21 C21 1.502(12) . ?
N21 H21A 0.9100 . ?
N21 H21B 0.9100 . ?
C21 C22 1.428(12) . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C22 N22 1.492(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
N22 H22C 0.9100 . ?
N22 H22D 0.9100 . ?
N23 C23 1.477(11) . ?
N23 H23A 0.9100 . ?
N23 H23B 0.9100 . ?
C23 C24 1.510(12) . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C24 N24 1.499(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
N24 H24C 0.9100 . ?
N24 H24D 0.9100 . ?
N25 C25 1.486(10) . ?
N25 H25A 0.9100 . ?
N25 H25B 0.9100 . ?
C25 C26 1.498(12) . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C26 N26 1.479(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
N26 H26C 0.9100 . ?
N26 H26D 0.9100 . ?
Fe11 S12 2.247(3) . ?
Fe11 S11 2.256(3) 3_656 ?
Fe11 S11 2.318(3) . ?
Fe11 S10 2.329(3) . ?
Fe11 Fe11 2.723(3) 3_656 ?
Fe11 Fe13 2.7434(19) . ?
Fe11 Fe12 2.803(2) . ?
Fe12 S13 2.274(3) . ?
Fe12 S12 2.289(3) . ?
Fe12 S12 2.297(3) 3_756 ?
Fe12 S10 2.298(3) . ?
Fe12 Fe14 2.7490(19) . ?
Fe12 Fe12 2.795(3) 3_756 ?
Fe13 S11 2.291(3) . ?
Fe13 S22 2.293(3) . ?
Fe13 S14 2.295(3) . ?
Fe13 S10 2.320(3) . ?
Fe13 Fe22 2.764(2) . ?
Fe13 Fe14 2.800(2) . ?
Fe14 S14 2.258(3) . ?
Fe14 S21 2.259(3) 1_655 ?
Fe14 S13 2.314(3) . ?
Fe14 S10 2.326(3) . ?
Fe14 Fe21 2.717(2) 1_655 ?
S13 Fe21 2.276(3) 1_655 ?
S14 Fe22 2.299(3) . ?
Fe21 S22 2.257(3) . ?
Fe21 S21 2.288(3) . ?
Fe21 S20 2.333(3) . ?
Fe21 Fe24 2.777(2) . ?
Fe21 Fe22 2.809(2) . ?
Fe22 S23 2.273(3) . ?
Fe22 S22 2.294(3) . ?
Fe22 S20 2.318(3) . ?
Fe22 Fe23 2.7778(19) . ?
Fe23 S24 2.251(3) . ?
Fe23 S31 2.260(3) . ?
Fe23 S23 2.308(3) . ?
Fe23 S20 2.329(3) . ?
Fe23 Fe31 2.715(2) . ?
Fe23 Fe24 2.820(2) . ?
Fe24 S21 2.273(3) . ?
Fe24 S24 2.290(3) . ?
Fe24 S20 2.302(3) . ?
Fe24 S32 2.313(3) 1_455 ?
Fe24 Fe32 2.7776(19) 1_455 ?
S23 Fe31 2.254(3) . ?
S24 Fe32 2.307(3) 1_455 ?
Fe31 S32 2.245(3) . ?
Fe31 S31 2.310(3) . ?
Fe31 S30 2.324(3) . ?
Fe31 Fe34 2.7561(19) . ?
Fe31 Fe32 2.810(2) . ?
Fe32 S33 2.286(3) . ?
Fe32 S32 2.297(3) . ?
Fe32 S30 2.306(3) . ?
Fe32 Fe33 2.7517(19) . ?
Fe33 S34 2.257(3) . ?
Fe33 S41 2.266(3) 1_655 ?
Fe33 S33 2.296(3) . ?
Fe33 S30 2.328(3) . ?
Fe33 Fe41 2.719(2) 1_655 ?
Fe33 Fe34 2.808(2) . ?
Fe34 S31 2.286(3) . ?
Fe34 S34 2.295(3) . ?
Fe34 S42 2.298(3) . ?
Fe34 S30 2.314(3) . ?
Fe34 Fe42 2.783(2) . ?
S33 Fe41 2.261(3) 1_655 ?
S34 Fe42 2.296(3) . ?
Fe41 S42 2.261(3) . ?
Fe41 S41 2.305(3) . ?
Fe41 S40 2.332(3) . ?
Fe41 Fe44 2.7819(19) . ?
Fe41 Fe42 2.844(2) . ?
Fe42 S43 2.285(3) . ?
Fe42 S42 2.288(3) . ?
Fe42 S40 2.314(3) . ?
Fe42 Fe43 2.7826(19) . ?
Fe43 S44 2.242(3) . ?
Fe43 S43 2.266(3) 3_666 ?
Fe43 S43 2.318(3) . ?
Fe43 S40 2.334(3) . ?
Fe43 Fe43 2.720(3) 3_666 ?
Fe43 Fe44 2.818(2) . ?
Fe44 S41 2.277(3) . ?
Fe44 S44 2.299(3) . ?
Fe44 S40 2.308(3) . ?
Fe44 S44 2.315(3) 3_566 ?
Fe44 Fe44 2.767(3) 3_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
N1 C1 C2 125.0(9) . . ?
N1 C1 H1D 106.1 . . ?
C2 C1 H1D 106.1 . . ?
N1 C1 H1E 106.1 . . ?
C2 C1 H1E 106.1 . . ?
H1D C1 H1E 106.3 . . ?
N2 C2 C1 122.5(9) . . ?
N2 C2 H2A 106.7 . . ?
C1 C2 H2A 106.7 . . ?
N2 C2 H2B 106.7 . . ?
C1 C2 H2B 106.7 . . ?
H2A C2 H2B 106.6 . . ?
C2 N2 H2C 109.5 . . ?
C2 N2 H2D 109.5 . . ?
H2C N2 H2D 109.5 . . ?
C2 N2 H2E 109.5 . . ?
H2C N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
C1A N1A H1A1 109.5 . . ?
C1A N1A H1A2 109.5 . . ?
H1A1 N1A H1A2 109.5 . . ?
C1A N1A H1A3 109.5 . . ?
H1A1 N1A H1A3 109.5 . . ?
H1A2 N1A H1A3 109.5 . . ?
N1A C1A C2A 118.7(12) . . ?
N1A C1A H1A4 107.6 . . ?
C2A C1A H1A4 107.6 . . ?
N1A C1A H1A5 107.6 . . ?
C2A C1A H1A5 107.6 . . ?
H1A4 C1A H1A5 107.1 . . ?
N2A C2A C1A 118.7(12) . . ?
N2A C2A H2A1 107.6 . . ?
C1A C2A H2A1 107.6 . . ?
N2A C2A H2A2 107.6 . . ?
C1A C2A H2A2 107.6 . . ?
H2A1 C2A H2A2 107.1 . . ?
C2A N2A H2A3 109.5 . . ?
C2A N2A H2A4 109.5 . . ?
H2A3 N2A H2A4 109.5 . . ?
C2A N2A H2A5 109.5 . . ?
H2A3 N2A H2A5 109.5 . . ?
H2A4 N2A H2A5 109.5 . . ?
N16 Fe1 N12 162.3(3) . . ?
N16 Fe1 N14 96.7(3) . . ?
N12 Fe1 N14 99.7(3) . . ?
N16 Fe1 N13 96.6(3) . . ?
N12 Fe1 N13 93.4(3) . . ?
N14 Fe1 N13 77.8(3) . . ?
N16 Fe1 N15 78.9(2) . . ?
N12 Fe1 N15 94.4(3) . . ?
N14 Fe1 N15 90.2(3) . . ?
N13 Fe1 N15 166.7(3) . . ?
N16 Fe1 N11 88.3(3) . . ?
N12 Fe1 N11 76.5(2) . . ?
N14 Fe1 N11 170.3(3) . . ?
N13 Fe1 N11 93.4(3) . . ?
N15 Fe1 N11 98.9(3) . . ?
C11 N11 Fe1 110.4(5) . . ?
C11 N11 H11A 109.6 . . ?
Fe1 N11 H11A 109.6 . . ?
C11 N11 H11B 109.6 . . ?
Fe1 N11 H11B 109.6 . . ?
H11A N11 H11B 108.1 . . ?
N11 C11 C12 109.1(7) . . ?
N11 C11 H11C 109.9 . . ?
C12 C11 H11C 109.9 . . ?
N11 C11 H11D 109.9 . . ?
C12 C11 H11D 109.9 . . ?
H11C C11 H11D 108.3 . . ?
N12 C12 C11 108.5(7) . . ?
N12 C12 H12A 110.0 . . ?
C11 C12 H12A 110.0 . . ?
N12 C12 H12B 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C12 N12 Fe1 110.8(5) . . ?
C12 N12 H12C 109.5 . . ?
Fe1 N12 H12C 109.5 . . ?
C12 N12 H12D 109.5 . . ?
Fe1 N12 H12D 109.5 . . ?
H12C N12 H12D 108.1 . . ?
C13 N13 Fe1 108.3(5) . . ?
C13 N13 H13A 110.0 . . ?
Fe1 N13 H13A 110.0 . . ?
C13 N13 H13B 110.0 . . ?
Fe1 N13 H13B 110.0 . . ?
H13A N13 H13B 108.4 . . ?
N13 C13 C14 109.5(8) . . ?
N13 C13 H13C 109.8 . . ?
C14 C13 H13C 109.8 . . ?
N13 C13 H13D 109.8 . . ?
C14 C13 H13D 109.8 . . ?
H13C C13 H13D 108.2 . . ?
N14 C14 C13 108.8(7) . . ?
N14 C14 H14A 109.9 . . ?
C13 C14 H14A 109.9 . . ?
N14 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C14 N14 Fe1 109.6(5) . . ?
C14 N14 H14C 109.7 . . ?
Fe1 N14 H14C 109.7 . . ?
C14 N14 H14D 109.7 . . ?
Fe1 N14 H14D 109.7 . . ?
H14C N14 H14D 108.2 . . ?
C15 N15 Fe1 107.9(5) . . ?
C15 N15 H15A 110.1 . . ?
Fe1 N15 H15A 110.1 . . ?
C15 N15 H15B 110.1 . . ?
Fe1 N15 H15B 110.1 . . ?
H15A N15 H15B 108.4 . . ?
N15 C15 C16 111.3(8) . . ?
N15 C15 H15C 109.4 . . ?
C16 C15 H15C 109.4 . . ?
N15 C15 H15D 109.4 . . ?
C16 C15 H15D 109.4 . . ?
H15C C15 H15D 108.0 . . ?
N16 C16 C15 108.9(8) . . ?
N16 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
N16 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C16 N16 Fe1 109.7(5) . . ?
C16 N16 H16C 109.7 . . ?
Fe1 N16 H16C 109.7 . . ?
C16 N16 H16D 109.7 . . ?
Fe1 N16 H16D 109.7 . . ?
H16C N16 H16D 108.2 . . ?
N21 Fe2 N22 78.7(3) . . ?
N21 Fe2 N24 163.3(3) . . ?
N22 Fe2 N24 94.6(3) . . ?
N21 Fe2 N26 94.9(3) . . ?
N22 Fe2 N26 90.2(3) . . ?
N24 Fe2 N26 100.4(3) . . ?
N21 Fe2 N25 95.0(3) . . ?
N22 Fe2 N25 166.3(3) . . ?
N24 Fe2 N25 94.5(3) . . ?
N26 Fe2 N25 78.0(3) . . ?
N21 Fe2 N23 89.2(3) . . ?
N22 Fe2 N23 97.6(3) . . ?
N24 Fe2 N23 76.4(2) . . ?
N26 Fe2 N23 171.7(3) . . ?
N25 Fe2 N23 94.5(3) . . ?
C21 N21 Fe2 108.3(5) . . ?
C21 N21 H21A 110.0 . . ?
Fe2 N21 H21A 110.0 . . ?
C21 N21 H21B 110.0 . . ?
Fe2 N21 H21B 110.0 . . ?
H21A N21 H21B 108.4 . . ?
C22 C21 N21 113.1(9) . . ?
C22 C21 H21C 109.0 . . ?
N21 C21 H21C 109.0 . . ?
C22 C21 H21D 109.0 . . ?
N21 C21 H21D 109.0 . . ?
H21C C21 H21D 107.8 . . ?
C21 C22 N22 110.9(10) . . ?
C21 C22 H22A 109.5 . . ?
N22 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
N22 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
C22 N22 Fe2 111.0(5) . . ?
C22 N22 H22C 109.4 . . ?
Fe2 N22 H22C 109.4 . . ?
C22 N22 H22D 109.4 . . ?
Fe2 N22 H22D 109.4 . . ?
H22C N22 H22D 108.0 . . ?
C23 N23 Fe2 111.2(5) . . ?
C23 N23 H23A 109.4 . . ?
Fe2 N23 H23A 109.4 . . ?
C23 N23 H23B 109.4 . . ?
Fe2 N23 H23B 109.4 . . ?
H23A N23 H23B 108.0 . . ?
N23 C23 C24 108.7(8) . . ?
N23 C23 H23C 110.0 . . ?
C24 C23 H23C 110.0 . . ?
N23 C23 H23D 110.0 . . ?
C24 C23 H23D 110.0 . . ?
H23C C23 H23D 108.3 . . ?
N24 C24 C23 106.8(7) . . ?
N24 C24 H24A 110.4 . . ?
C23 C24 H24A 110.4 . . ?
N24 C24 H24B 110.4 . . ?
C23 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
C24 N24 Fe2 111.0(5) . . ?
C24 N24 H24C 109.4 . . ?
Fe2 N24 H24C 109.4 . . ?
C24 N24 H24D 109.4 . . ?
Fe2 N24 H24D 109.4 . . ?
H24C N24 H24D 108.0 . . ?
C25 N25 Fe2 109.5(5) . . ?
C25 N25 H25A 109.8 . . ?
Fe2 N25 H25A 109.8 . . ?
C25 N25 H25B 109.8 . . ?
Fe2 N25 H25B 109.8 . . ?
H25A N25 H25B 108.2 . . ?
N25 C25 C26 107.9(8) . . ?
N25 C25 H25C 110.1 . . ?
C26 C25 H25C 110.1 . . ?
N25 C25 H25D 110.1 . . ?
C26 C25 H25D 110.1 . . ?
H25C C25 H25D 108.4 . . ?
N26 C26 C25 111.0(7) . . ?
N26 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
N26 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C26 N26 Fe2 109.5(5) . . ?
C26 N26 H26C 109.8 . . ?
Fe2 N26 H26C 109.8 . . ?
C26 N26 H26D 109.8 . . ?
Fe2 N26 H26D 109.8 . . ?
H26C N26 H26D 108.2 . . ?
S12 Fe11 S11 120.66(10) . 3_656 ?
S12 Fe11 S11 111.74(10) . . ?
S11 Fe11 S11 106.93(9) 3_656 . ?
S12 Fe11 S10 104.70(10) . . ?
S11 Fe11 S10 105.17(9) 3_656 . ?
S11 Fe11 S10 106.63(10) . . ?
S12 Fe11 Fe11 137.54(10) . 3_656 ?
S11 Fe11 Fe11 54.51(8) 3_656 3_656 ?
S11 Fe11 Fe11 52.42(7) . 3_656 ?
S10 Fe11 Fe11 117.41(10) . 3_656 ?
S12 Fe11 Fe13 124.01(8) . . ?
S11 Fe11 Fe13 115.07(9) 3_656 . ?
S11 Fe11 Fe13 53.02(7) . . ?
S10 Fe11 Fe13 53.70(7) . . ?
Fe11 Fe11 Fe13 80.73(7) 3_656 . ?
S12 Fe11 Fe12 52.52(7) . . ?
S11 Fe11 Fe12 127.50(9) 3_656 . ?
S11 Fe11 Fe12 124.17(8) . . ?
S10 Fe11 Fe12 52.21(7) . . ?
Fe11 Fe11 Fe12 169.20(9) 3_656 . ?
Fe13 Fe11 Fe12 89.50(6) . . ?
S13 Fe12 S12 112.27(9) . . ?
S13 Fe12 S12 120.69(11) . 3_756 ?
S12 Fe12 S12 104.90(9) . 3_756 ?
S13 Fe12 S10 107.82(10) . . ?
S12 Fe12 S10 104.35(10) . . ?
S12 Fe12 S10 105.48(9) 3_756 . ?
S13 Fe12 Fe14 53.87(7) . . ?
S12 Fe12 Fe14 123.85(9) . . ?
S12 Fe12 Fe14 129.62(8) 3_756 . ?
S10 Fe12 Fe14 53.99(7) . . ?
S13 Fe12 Fe12 136.88(10) . 3_756 ?
S12 Fe12 Fe12 52.58(7) . 3_756 ?
S12 Fe12 Fe12 52.32(7) 3_756 3_756 ?
S10 Fe12 Fe12 114.98(10) . 3_756 ?
Fe14 Fe12 Fe12 168.62(9) . 3_756 ?
S13 Fe12 Fe11 125.65(9) . . ?
S12 Fe12 Fe11 51.17(7) . . ?
S12 Fe12 Fe11 113.63(8) 3_756 . ?
S10 Fe12 Fe11 53.22(7) . . ?
Fe14 Fe12 Fe11 90.44(6) . . ?
Fe12 Fe12 Fe11 79.39(7) 3_756 . ?
S11 Fe13 S22 120.50(11) . . ?
S11 Fe13 S14 111.70(10) . . ?
S22 Fe13 S14 106.05(9) . . ?
S11 Fe13 S10 107.81(10) . . ?
S22 Fe13 S10 105.05(10) . . ?
S14 Fe13 S10 104.45(10) . . ?
S11 Fe13 Fe11 53.92(7) . . ?
S22 Fe13 Fe11 128.13(8) . . ?
S14 Fe13 Fe11 124.25(8) . . ?
S10 Fe13 Fe11 53.97(7) . . ?
S11 Fe13 Fe22 136.98(9) . . ?
S22 Fe13 Fe22 52.97(7) . . ?
S14 Fe13 Fe22 53.07(7) . . ?
S10 Fe13 Fe22 114.89(9) . . ?
Fe11 Fe13 Fe22 168.69(8) . . ?
S11 Fe13 Fe14 125.29(9) . . ?
S22 Fe13 Fe14 114.16(8) . . ?
S14 Fe13 Fe14 51.46(8) . . ?
S10 Fe13 Fe14 53.03(7) . . ?
Fe11 Fe13 Fe14 90.62(6) . . ?
Fe22 Fe13 Fe14 79.68(6) . . ?
S14 Fe14 S21 122.44(10) . 1_655 ?
S14 Fe14 S13 112.55(10) . . ?
S21 Fe14 S13 106.86(11) 1_655 . ?
S14 Fe14 S10 105.45(11) . . ?
S21 Fe14 S10 102.29(9) 1_655 . ?
S13 Fe14 S10 105.54(10) . . ?
S14 Fe14 Fe21 140.20(9) . 1_655 ?
S21 Fe14 Fe21 53.81(8) 1_655 1_655 ?
S13 Fe14 Fe21 53.05(7) . 1_655 ?
S10 Fe14 Fe21 114.09(9) . 1_655 ?
S14 Fe14 Fe12 124.14(9) . . ?
S21 Fe14 Fe12 112.93(9) 1_655 . ?
S13 Fe14 Fe12 52.53(7) . . ?
S10 Fe14 Fe12 53.05(7) . . ?
Fe21 Fe14 Fe12 79.40(6) 1_655 . ?
S14 Fe14 Fe13 52.64(7) . . ?
S21 Fe14 Fe13 126.47(9) 1_655 . ?
S13 Fe14 Fe13 124.37(8) . . ?
S10 Fe14 Fe13 52.86(7) . . ?
Fe21 Fe14 Fe13 166.79(7) 1_655 . ?
Fe12 Fe14 Fe13 89.44(6) . . ?
Fe12 S10 Fe13 115.45(10) . . ?
Fe12 S10 Fe14 72.96(8) . . ?
Fe13 S10 Fe14 74.11(8) . . ?
Fe12 S10 Fe11 74.57(8) . . ?
Fe13 S10 Fe11 72.33(8) . . ?
Fe14 S10 Fe11 115.71(9) . . ?
Fe11 S11 Fe13 102.29(10) 3_656 . ?
Fe11 S11 Fe11 73.07(9) 3_656 . ?
Fe13 S11 Fe11 73.07(9) . . ?
Fe11 S12 Fe12 76.31(8) . . ?
Fe11 S12 Fe12 103.76(10) . 3_756 ?
Fe12 S12 Fe12 75.10(9) . 3_756 ?
Fe12 S13 Fe21 100.24(10) . 1_655 ?
Fe12 S13 Fe14 73.61(8) . . ?
Fe21 S13 Fe14 72.58(8) 1_655 . ?
Fe14 S14 Fe13 75.90(9) . . ?
Fe14 S14 Fe22 102.93(10) . . ?
Fe13 S14 Fe22 73.98(8) . . ?
S22 Fe21 S13 122.22(10) . 1_455 ?
S22 Fe21 S21 112.29(10) . . ?
S13 Fe21 S21 107.19(11) 1_455 . ?
S22 Fe21 S20 104.98(11) . . ?
S13 Fe21 S20 103.61(9) 1_455 . ?
S21 Fe21 S20 104.86(10) . . ?
S22 Fe21 Fe14 140.38(9) . 1_455 ?
S13 Fe21 Fe14 54.37(8) 1_455 1_455 ?
S21 Fe21 Fe14 52.82(8) . 1_455 ?
S20 Fe21 Fe14 114.21(9) . 1_455 ?
S22 Fe21 Fe24 123.81(9) . . ?
S13 Fe21 Fe24 113.55(9) 1_455 . ?
S21 Fe21 Fe24 52.26(7) . . ?
S20 Fe21 Fe24 52.67(8) . . ?
Fe14 Fe21 Fe24 78.98(6) 1_455 . ?
S22 Fe21 Fe22 52.48(7) . . ?
S13 Fe21 Fe22 126.43(9) 1_455 . ?
S21 Fe21 Fe22 124.25(9) . . ?
S20 Fe21 Fe22 52.60(8) . . ?
Fe14 Fe21 Fe22 166.64(7) 1_455 . ?
Fe24 Fe21 Fe22 89.59(6) . . ?
S23 Fe22 S22 111.80(10) . . ?
S23 Fe22 S14 121.18(11) . . ?
S22 Fe22 S14 105.88(9) . . ?
S23 Fe22 S20 106.64(11) . . ?
S22 Fe22 S20 104.27(11) . . ?
S14 Fe22 S20 105.71(10) . . ?
S23 Fe22 Fe13 137.38(9) . . ?
S22 Fe22 Fe13 52.93(7) . . ?
S14 Fe22 Fe13 52.94(7) . . ?
S20 Fe22 Fe13 115.56(9) . . ?
S23 Fe22 Fe23 53.24(8) . . ?
S22 Fe22 Fe23 123.65(9) . . ?
S14 Fe22 Fe23 128.86(8) . . ?
S20 Fe22 Fe23 53.48(8) . . ?
Fe13 Fe22 Fe23 168.74(8) . . ?
S23 Fe22 Fe21 125.20(9) . . ?
S22 Fe22 Fe21 51.28(7) . . ?
S14 Fe22 Fe21 113.56(9) . . ?
S20 Fe22 Fe21 53.09(8) . . ?
Fe13 Fe22 Fe21 79.32(6) . . ?
Fe23 Fe22 Fe21 90.64(6) . . ?
S24 Fe23 S31 122.85(10) . . ?
S24 Fe23 S23 112.45(10) . . ?
S31 Fe23 S23 106.97(11) . . ?
S24 Fe23 S20 104.18(11) . . ?
S31 Fe23 S20 103.47(9) . . ?
S23 Fe23 S20 105.14(10) . . ?
S24 Fe23 Fe31 141.34(9) . . ?
S31 Fe23 Fe31 54.40(8) . . ?
S23 Fe23 Fe31 52.57(7) . . ?
S20 Fe23 Fe31 114.00(9) . . ?
S24 Fe23 Fe22 123.52(8) . . ?
S31 Fe23 Fe22 113.16(8) . . ?
S23 Fe23 Fe22 52.11(7) . . ?
S20 Fe23 Fe22 53.11(8) . . ?
Fe31 Fe23 Fe22 78.30(5) . . ?
S24 Fe23 Fe24 52.22(8) . . ?
S31 Fe23 Fe24 126.75(9) . . ?
S23 Fe23 Fe24 123.96(8) . . ?
S20 Fe23 Fe24 52.03(8) . . ?
Fe31 Fe23 Fe24 165.78(7) . . ?
Fe22 Fe23 Fe24 89.34(6) . . ?
S21 Fe24 S24 112.22(10) . . ?
S21 Fe24 S20 106.40(11) . . ?
S24 Fe24 S20 103.84(11) . . ?
S21 Fe24 S32 122.61(11) . 1_455 ?
S24 Fe24 S32 105.77(10) . 1_455 ?
S20 Fe24 S32 104.23(9) . 1_455 ?
S21 Fe24 Fe21 52.75(7) . . ?
S24 Fe24 Fe21 123.38(9) . . ?
S20 Fe24 Fe21 53.72(8) . . ?
S32 Fe24 Fe21 128.76(8) 1_455 . ?
S21 Fe24 Fe32 138.36(9) . 1_455 ?
S24 Fe24 Fe32 53.11(7) . 1_455 ?
S20 Fe24 Fe32 114.84(9) . 1_455 ?
S32 Fe24 Fe32 52.68(7) 1_455 1_455 ?
Fe21 Fe24 Fe32 168.26(7) . 1_455 ?
S21 Fe24 Fe23 124.83(9) . . ?
S24 Fe24 Fe23 50.99(7) . . ?
S20 Fe24 Fe23 52.93(8) . . ?
S32 Fe24 Fe23 112.42(8) 1_455 . ?
Fe21 Fe24 Fe23 90.43(6) . . ?
Fe32 Fe24 Fe23 79.15(5) 1_455 . ?
Fe24 S20 Fe22 116.85(8) . . ?
Fe24 S20 Fe23 75.03(9) . . ?
Fe22 S20 Fe23 73.41(9) . . ?
Fe24 S20 Fe21 73.61(9) . . ?
Fe22 S20 Fe21 74.31(9) . . ?
Fe23 S20 Fe21 116.86(8) . . ?
Fe14 S21 Fe24 100.86(10) 1_455 . ?
Fe14 S21 Fe21 73.37(9) 1_455 . ?
Fe24 S21 Fe21 74.99(9) . . ?
Fe21 S22 Fe13 102.85(10) . . ?
Fe21 S22 Fe22 76.24(9) . . ?
Fe13 S22 Fe22 74.09(8) . . ?
Fe31 S23 Fe22 100.00(10) . . ?
Fe31 S23 Fe23 73.05(9) . . ?
Fe22 S23 Fe23 74.65(9) . . ?
Fe23 S24 Fe24 76.79(9) . . ?
Fe23 S24 Fe32 102.96(10) . 1_455 ?
Fe24 S24 Fe32 74.35(9) . 1_455 ?
S32 Fe31 S23 123.79(11) . . ?
S32 Fe31 S31 113.12(10) . . ?
S23 Fe31 S31 107.09(11) . . ?
S32 Fe31 S30 104.94(11) . . ?
S23 Fe31 S30 99.62(9) . . ?
S31 Fe31 S30 106.08(10) . . ?
S32 Fe31 Fe23 142.28(9) . . ?
S23 Fe31 Fe23 54.38(8) . . ?
S31 Fe31 Fe23 52.71(7) . . ?
S30 Fe31 Fe23 112.55(9) . . ?
S32 Fe31 Fe34 124.94(8) . . ?
S23 Fe31 Fe34 110.40(8) . . ?
S31 Fe31 Fe34 52.76(7) . . ?
S30 Fe31 Fe34 53.38(8) . . ?
Fe23 Fe31 Fe34 77.46(6) . . ?
S32 Fe31 Fe32 52.60(7) . . ?
S23 Fe31 Fe32 125.85(9) . . ?
S31 Fe31 Fe32 123.87(8) . . ?
S30 Fe31 Fe32 52.34(8) . . ?
Fe23 Fe31 Fe32 164.58(7) . . ?
Fe34 Fe31 Fe32 89.16(6) . . ?
S33 Fe32 S32 113.98(10) . . ?
S33 Fe32 S30 107.10(11) . . ?
S32 Fe32 S30 103.86(11) . . ?
S33 Fe32 S24 120.74(11) . 1_655 ?
S32 Fe32 S24 105.73(10) . 1_655 ?
S30 Fe32 S24 103.73(9) . 1_655 ?
S33 Fe32 Fe33 53.26(7) . . ?
S32 Fe32 Fe33 125.60(9) . . ?
S30 Fe32 Fe33 53.93(8) . . ?
S24 Fe32 Fe33 126.53(8) 1_655 . ?
S33 Fe32 Fe24 140.62(9) . 1_655 ?
S32 Fe32 Fe24 53.21(7) . 1_655 ?
S30 Fe32 Fe24 112.13(9) . 1_655 ?
S24 Fe32 Fe24 52.54(7) 1_655 1_655 ?
Fe33 Fe32 Fe24 166.06(7) . 1_655 ?
S33 Fe32 Fe31 125.23(9) . . ?
S32 Fe32 Fe31 50.95(7) . . ?
S30 Fe32 Fe31 52.91(8) . . ?
S24 Fe32 Fe31 113.83(8) 1_655 . ?
Fe33 Fe32 Fe31 90.78(6) . . ?
Fe24 Fe32 Fe31 78.58(5) 1_655 . ?
S34 Fe33 S41 122.86(10) . 1_655 ?
S34 Fe33 S33 112.38(10) . . ?
S41 Fe33 S33 106.94(11) 1_655 . ?
S34 Fe33 S30 105.08(11) . . ?
S41 Fe33 S30 101.81(9) 1_655 . ?
S33 Fe33 S30 106.06(10) . . ?
S34 Fe33 Fe41 141.18(9) . 1_655 ?
S41 Fe33 Fe41 54.17(8) 1_655 1_655 ?
S33 Fe33 Fe41 52.78(8) . 1_655 ?
S30 Fe33 Fe41 113.44(9) . 1_655 ?
S34 Fe33 Fe32 124.80(9) . . ?
S41 Fe33 Fe32 111.77(9) 1_655 . ?
S33 Fe33 Fe32 52.93(7) . . ?
S30 Fe33 Fe32 53.21(8) . . ?
Fe41 Fe33 Fe32 78.00(6) 1_655 . ?
S34 Fe33 Fe34 52.52(7) . . ?
S41 Fe33 Fe34 127.03(9) 1_655 . ?
S33 Fe33 Fe34 123.62(9) . . ?
S30 Fe33 Fe34 52.57(8) . . ?
Fe41 Fe33 Fe34 165.63(7) 1_655 . ?
Fe32 Fe33 Fe34 89.30(6) . . ?
S31 Fe34 S34 113.93(10) . . ?
S31 Fe34 S42 120.96(11) . . ?
S34 Fe34 S42 105.16(9) . . ?
S31 Fe34 S30 107.20(11) . . ?
S34 Fe34 S30 104.31(11) . . ?
S42 Fe34 S30 103.65(9) . . ?
S31 Fe34 Fe31 53.56(8) . . ?
S34 Fe34 Fe31 125.58(8) . . ?
S42 Fe34 Fe31 127.07(8) . . ?
S30 Fe34 Fe31 53.70(8) . . ?
S31 Fe34 Fe42 140.61(9) . . ?
S34 Fe34 Fe42 52.70(7) . . ?
S42 Fe34 Fe42 52.48(7) . . ?
S30 Fe34 Fe42 112.03(9) . . ?
Fe31 Fe34 Fe42 165.71(7) . . ?
S31 Fe34 Fe33 125.82(9) . . ?
S34 Fe34 Fe33 51.32(7) . . ?
S42 Fe34 Fe33 113.04(8) . . ?
S30 Fe34 Fe33 53.00(8) . . ?
Fe31 Fe34 Fe33 90.75(6) . . ?
Fe42 Fe34 Fe33 77.93(6) . . ?
Fe32 S30 Fe34 115.48(8) . . ?
Fe32 S30 Fe31 74.74(8) . . ?
Fe34 S30 Fe31 72.92(9) . . ?
Fe32 S30 Fe33 72.86(9) . . ?
Fe34 S30 Fe33 74.43(9) . . ?
Fe31 S30 Fe33 116.71(7) . . ?
Fe23 S31 Fe34 97.69(10) . . ?
Fe23 S31 Fe31 72.89(8) . . ?
Fe34 S31 Fe31 73.68(9) . . ?
Fe31 S32 Fe32 76.45(8) . . ?
Fe31 S32 Fe24 101.86(10) . 1_655 ?
Fe32 S32 Fe24 74.12(9) . 1_655 ?
Fe41 S33 Fe32 98.42(10) 1_655 . ?
Fe41 S33 Fe33 73.25(9) 1_655 . ?
Fe32 S33 Fe33 73.81(9) . . ?
Fe33 S34 Fe34 76.16(9) . . ?
Fe33 S34 Fe42 101.08(10) . . ?
Fe34 S34 Fe42 74.62(8) . . ?
S42 Fe41 S33 122.47(10) . 1_455 ?
S42 Fe41 S41 113.23(10) . . ?
S33 Fe41 S41 106.80(11) 1_455 . ?
S42 Fe41 S40 103.66(10) . . ?
S33 Fe41 S40 104.00(9) 1_455 . ?
S41 Fe41 S40 104.86(9) . . ?
S42 Fe41 Fe33 140.84(9) . 1_455 ?
S33 Fe41 Fe33 53.97(8) 1_455 1_455 ?
S41 Fe41 Fe33 52.84(7) . 1_455 ?
S40 Fe41 Fe33 115.14(9) . 1_455 ?
S42 Fe41 Fe44 123.67(8) . . ?
S33 Fe41 Fe44 113.30(9) 1_455 . ?
S41 Fe41 Fe44 52.17(7) . . ?
S40 Fe41 Fe44 52.77(7) . . ?
Fe33 Fe41 Fe44 79.45(6) 1_455 . ?
S42 Fe41 Fe42 51.73(7) . . ?
S33 Fe41 Fe42 127.08(9) 1_455 . ?
S41 Fe41 Fe42 123.83(8) . . ?
S40 Fe41 Fe42 51.98(7) . . ?
Fe33 Fe41 Fe42 166.89(7) 1_455 . ?
Fe44 Fe41 Fe42 89.14(6) . . ?
S43 Fe42 S42 113.73(10) . . ?
S43 Fe42 S34 121.65(11) . . ?
S42 Fe42 S34 105.45(9) . . ?
S43 Fe42 S40 106.88(10) . . ?
S42 Fe42 S40 103.37(10) . . ?
S34 Fe42 S40 103.88(10) . . ?
S43 Fe42 Fe34 138.56(9) . . ?
S42 Fe42 Fe34 52.80(7) . . ?
S34 Fe42 Fe34 52.67(7) . . ?
S40 Fe42 Fe34 114.30(8) . . ?
S43 Fe42 Fe43 53.36(7) . . ?
S42 Fe42 Fe43 123.90(9) . . ?
S34 Fe42 Fe43 128.24(8) . . ?
S40 Fe42 Fe43 53.56(7) . . ?
Fe34 Fe42 Fe43 167.66(7) . . ?
S43 Fe42 Fe41 126.08(9) . . ?
S42 Fe42 Fe41 50.88(8) . . ?
S34 Fe42 Fe41 112.07(9) . . ?
S40 Fe42 Fe41 52.55(7) . . ?
Fe34 Fe42 Fe41 78.95(6) . . ?
Fe43 Fe42 Fe41 90.32(6) . . ?
S44 Fe43 S43 121.28(10) . 3_666 ?
S44 Fe43 S43 113.10(10) . . ?
S43 Fe43 S43 107.21(9) 3_666 . ?
S44 Fe43 S40 104.67(10) . . ?
S43 Fe43 S40 103.84(9) 3_666 . ?
S43 Fe43 S40 105.13(10) . . ?
S44 Fe43 Fe43 140.08(10) . 3_666 ?
S43 Fe43 Fe43 54.50(8) 3_666 3_666 ?
S43 Fe43 Fe43 52.72(8) . 3_666 ?
S40 Fe43 Fe43 114.94(9) . 3_666 ?
S44 Fe43 Fe42 123.81(8) . . ?
S43 Fe43 Fe42 114.43(8) 3_666 . ?
S43 Fe43 Fe42 52.27(7) . . ?
S40 Fe43 Fe42 52.90(7) . . ?
Fe43 Fe43 Fe42 79.80(7) 3_666 . ?
S44 Fe43 Fe44 52.57(7) . . ?
S43 Fe43 Fe44 125.49(9) 3_666 . ?
S43 Fe43 Fe44 125.19(8) . . ?
S40 Fe43 Fe44 52.22(7) . . ?
Fe43 Fe43 Fe44 167.10(8) 3_666 . ?
Fe42 Fe43 Fe44 89.65(6) . . ?
S41 Fe44 S44 112.23(10) . . ?
S41 Fe44 S40 106.55(10) . . ?
S44 Fe44 S40 103.69(10) . . ?
S41 Fe44 S44 120.80(11) . 3_566 ?
S44 Fe44 S44 106.30(9) . 3_566 ?
S40 Fe44 S44 105.81(9) . 3_566 ?
S41 Fe44 Fe44 137.96(10) . 3_566 ?
S44 Fe44 Fe44 53.41(7) . 3_566 ?
S40 Fe44 Fe44 115.13(10) . 3_566 ?
S44 Fe44 Fe44 52.89(7) 3_566 3_566 ?
S41 Fe44 Fe41 53.07(7) . . ?
S44 Fe44 Fe41 123.56(9) . . ?
S40 Fe44 Fe41 53.56(7) . . ?
S44 Fe44 Fe41 128.49(8) 3_566 . ?
Fe44 Fe44 Fe41 168.49(9) 3_566 . ?
S41 Fe44 Fe43 125.39(9) . . ?
S44 Fe44 Fe43 50.75(7) . . ?
S40 Fe44 Fe43 53.06(7) . . ?
S44 Fe44 Fe43 113.74(8) 3_566 . ?
Fe44 Fe44 Fe43 79.11(7) 3_566 . ?
Fe41 Fe44 Fe43 90.88(6) . . ?
Fe44 S40 Fe42 117.31(10) . . ?
Fe44 S40 Fe41 73.67(8) . . ?
Fe42 S40 Fe41 75.47(8) . . ?
Fe44 S40 Fe43 74.73(8) . . ?
Fe42 S40 Fe43 73.54(8) . . ?
Fe41 S40 Fe43 117.52(9) . . ?
Fe33 S41 Fe44 101.42(10) 1_455 . ?
Fe33 S41 Fe41 73.00(8) 1_455 . ?
Fe44 S41 Fe41 74.76(9) . . ?
Fe41 S42 Fe42 77.39(9) . . ?
Fe41 S42 Fe34 103.39(10) . . ?
Fe42 S42 Fe34 74.72(8) . . ?
Fe43 S43 Fe42 101.73(10) 3_666 . ?
Fe43 S43 Fe43 72.79(9) 3_666 . ?
Fe42 S43 Fe43 74.38(9) . . ?
Fe43 S44 Fe44 76.68(8) . . ?
Fe43 S44 Fe44 102.60(10) . 3_566 ?
Fe44 S44 Fe44 73.70(9) . 3_566 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 -20(2) . . . . ?
N1A C1A C2A N2A 7(6) . . . . ?
Fe1 N11 C11 C12 -37.9(8) . . . . ?
N11 C11 C12 N12 55.5(9) . . . . ?
C11 C12 N12 Fe1 -45.5(8) . . . . ?
Fe1 N13 C13 C14 -45.1(8) . . . . ?
N13 C13 C14 N14 57.8(9) . . . . ?
C13 C14 N14 Fe1 -40.0(8) . . . . ?
Fe1 N15 C15 C16 37.0(9) . . . . ?
N15 C15 C16 N16 -54.9(11) . . . . ?
C15 C16 N16 Fe1 43.6(9) . . . . ?
Fe2 N21 C21 C22 41.2(12) . . . . ?
N21 C21 C22 N22 -48.0(14) . . . . ?
C21 C22 N22 Fe2 30.2(12) . . . . ?
Fe2 N23 C23 C24 -40.2(9) . . . . ?
N23 C23 C24 N24 56.1(9) . . . . ?
C23 C24 N24 Fe2 -45.3(8) . . . . ?
Fe2 N25 C25 C26 -43.6(8) . . . . ?
N25 C25 C26 N26 55.5(9) . . . . ?
C25 C26 N26 Fe2 -38.7(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A S23 0.91 2.98 3.647(12) 131.7 4_565 yes
N1 H1B N16 0.91 2.38 3.135(12) 140.2 1_655 yes
N1 H1C S21 0.91 2.73 3.632(10) 170.0 4_665 yes
N2 H2C S21 0.91 2.86 3.732(14) 161.6 4_665 yes
N2 H2D N21 0.91 2.28 3.116(13) 152.2 . yes
N1A H1A1 S33 0.91 2.84 3.57(3) 138.8 . yes
N1A H1A2 N14 0.91 2.20 3.02(3) 149.1 1_655 yes
N1A H1A3 S32 0.91 2.54 3.05(3) 115.7 . yes
N2A H2A3 S31 0.91 2.92 3.73(3) 148.5 . yes
N2A H2A4 N26 0.91 2.33 3.15(3) 150.2 . yes
N2A H2A5 S34 0.91 2.80 3.29(3) 115.2 . yes
N11 H11A S41 0.91 2.85 3.459(7) 125.2 4_565 yes
N11 H11B S42 0.91 2.54 3.430(7) 164.4 4_565 yes
N12 H12C S14 0.91 2.91 3.487(8) 122.9 . yes
N12 H12D S13 0.91 2.82 3.697(8) 161.5 1_455 yes
N12 H12D S20 0.91 2.73 3.186(7) 112.1 . yes
N13 H13B S24 0.91 2.65 3.529(8) 162.2 4_565 yes
N14 H14C N1A 0.91 2.14 3.02(3) 161.1 1_455 yes
N14 H14D S20 0.91 2.66 3.453(7) 145.5 . yes
N15 H15A S13 0.91 2.78 3.387(7) 125.5 1_455 yes
N15 H15B S32 0.91 2.80 3.572(7) 143.9 1_455 yes
N16 H16C N1 0.91 2.27 3.135(12) 159.4 1_455 yes
N16 H16D S24 0.91 2.99 3.434(7) 111.5 4_565 yes
N16 H16D S30 0.91 2.92 3.412(7) 115.3 4_465 yes
N21 H21A N2 0.91 2.25 3.116(13) 159.7 . yes
N21 H21B S10 0.91 2.89 3.380(7) 115.0 4_565 yes
N22 H22C S43 0.91 2.79 3.443(7) 129.4 3_666 yes
N22 H22D S34 0.91 2.73 3.514(7) 145.3 . yes
N23 H23A S11 0.91 2.82 3.431(7) 126.1 2_655 yes
N23 H23B S12 0.91 2.48 3.366(7) 164.2 2_655 yes
N24 H24C S44 0.91 2.90 3.460(7) 121.5 3_566 yes
N24 H24D S40 0.91 2.67 3.154(7) 113.8 . yes
N24 H24D S43 0.91 2.87 3.739(8) 160.0 3_666 yes
N25 H25B S22 0.91 2.69 3.562(7) 161.2 4_565 yes
N26 H26C N2A 0.91 2.29 3.15(3) 158.3 . yes
N26 H26D S40 0.91 2.66 3.446(7) 144.7 . yes

_refine_diff_density_max         0.843
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.170


_diffrn_radiation_monochromator  graphite
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0163706
_diffrn_orient_matrix_UB_12      -0.0292099
_diffrn_orient_matrix_UB_13      0.0087924
_diffrn_orient_matrix_UB_21      -0.0262844
_diffrn_orient_matrix_UB_22      0.0044146
_diffrn_orient_matrix_UB_23      0.0468882
_diffrn_orient_matrix_UB_31      -0.1149717
_diffrn_orient_matrix_UB_32      -0.0051714
_diffrn_orient_matrix_UB_33      -0.0095720
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_detector                 'CCD area detector'
