# Electronic Supplementary Material (ESI) for ChemComm.
# 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_ms241
_database_code_depnum_ccdc_archive 'CCDC 1044609'
_audit_update_record             
;
2015-01-20 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H31 B Fe N7 S'
_chemical_formula_sum            'C32 H31 B Fe N7 S'
_chemical_formula_weight         612.36

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'
B B 0.0013 0.0007 '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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   9.3767(6)
_cell_length_b                   16.0545(6)
_cell_length_c                   19.6816(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.784(5)
_cell_angle_gamma                90.00
_cell_volume                     2942.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23811
_cell_measurement_theta_min      4.65
_cell_measurement_theta_max      29.60

_exptl_crystal_description       'thin small plate'
_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1276
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7554
_exptl_absorpt_correction_T_max  0.9638
_exptl_absorpt_process_details   'PLATON, 1990'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        'no decay'
_diffrn_reflns_number            29804
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.65
_diffrn_reflns_theta_max         29.21
_reflns_number_total             7869
_reflns_number_gt                6393
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON, 1990'
_computing_publication_material  'PLATON, 1990'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0514P)²+1.0611P] 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         7869
_refine_ls_number_parameters     382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1076
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.28353(3) 0.229918(17) 0.475498(14) 0.01696(7) Uani 1 1 d . . .
S1 S 0.34997(6) 0.33972(3) 0.54891(3) 0.02362(11) Uani 1 1 d . . .
N1 N 0.51928(19) 0.19859(11) 0.48830(10) 0.0250(4) Uani 1 1 d . . .
N2 N 0.04236(17) 0.23455(10) 0.45702(8) 0.0188(3) Uani 1 1 d . . .
N3 N -0.01123(17) 0.18299(10) 0.40448(8) 0.0179(3) Uani 1 1 d . . .
N4 N 0.15795(17) 0.06343(10) 0.43753(9) 0.0187(3) Uani 1 1 d . . .
N5 N 0.24379(17) 0.10207(10) 0.48954(9) 0.0186(3) Uani 1 1 d . . .
N6 N 0.19449(18) 0.15952(10) 0.33704(8) 0.0192(3) Uani 1 1 d . . .
N7 N 0.27731(17) 0.22401(10) 0.36590(8) 0.0183(3) Uani 1 1 d . . .
C1 C 0.5451(2) 0.33180(14) 0.54774(12) 0.0271(4) Uani 1 1 d . . .
H1A H 0.5717 0.3607 0.5066 0.033 Uiso 1 1 calc R . .
H1B H 0.5941 0.3606 0.5885 0.033 Uiso 1 1 calc R . .
C2 C 0.5973(2) 0.24311(14) 0.54734(11) 0.0270(4) Uani 1 1 d . . .
H2A H 0.7018 0.2422 0.5438 0.032 Uiso 1 1 calc R . .
H2B H 0.5804 0.2151 0.5905 0.032 Uiso 1 1 calc R . .
C3 C -0.1453(2) 0.20664(12) 0.37874(10) 0.0201(4) Uani 1 1 d . . .
C4 C -0.1814(2) 0.27444(13) 0.41582(11) 0.0225(4) Uani 1 1 d . . .
H4 H -0.2687 0.3050 0.4095 0.027 Uiso 1 1 calc R . .
C5 C -0.0630(2) 0.28938(12) 0.46497(10) 0.0188(4) Uani 1 1 d . . .
C6 C -0.0538(2) 0.35052(12) 0.52107(11) 0.0202(4) Uani 1 1 d . . .
C7 C -0.1283(2) 0.42596(13) 0.51178(12) 0.0257(4) Uani 1 1 d . . .
H7 H -0.1816 0.4382 0.4688 0.031 Uiso 1 1 calc R . .
C8 C -0.1247(2) 0.48291(14) 0.56492(14) 0.0321(5) Uani 1 1 d . . .
H8 H -0.1758 0.5339 0.5582 0.039 Uiso 1 1 calc R . .
C9 C -0.0473(3) 0.46592(15) 0.62760(13) 0.0339(5) Uani 1 1 d . . .
H9 H -0.0441 0.5054 0.6637 0.041 Uiso 1 1 calc R . .
C10 C 0.0260(2) 0.39074(15) 0.63755(12) 0.0301(5) Uani 1 1 d . . .
H10 H 0.0790 0.3788 0.6806 0.036 Uiso 1 1 calc R . .
C11 C 0.0220(2) 0.33309(14) 0.58477(11) 0.0243(4) Uani 1 1 d . . .
H11 H 0.0711 0.2815 0.5921 0.029 Uiso 1 1 calc R . .
C12 C -0.2321(2) 0.16169(14) 0.32122(11) 0.0264(4) Uani 1 1 d . . .
H12A H -0.1846 0.1666 0.2796 0.040 Uiso 1 1 calc R . .
H12B H -0.3282 0.1863 0.3132 0.040 Uiso 1 1 calc R . .
H12C H -0.2401 0.1028 0.3332 0.040 Uiso 1 1 calc R . .
C13 C 0.2879(2) 0.04344(12) 0.53540(10) 0.0197(4) Uani 1 1 d . . .
C14 C 0.2315(2) -0.03405(12) 0.51290(11) 0.0220(4) Uani 1 1 d . . .
H14 H 0.2465 -0.0861 0.5355 0.026 Uiso 1 1 calc R . .
C15 C 0.1497(2) -0.01906(12) 0.45116(11) 0.0205(4) Uani 1 1 d . . .
C16 C 0.0642(2) -0.07937(13) 0.40514(12) 0.0262(4) Uani 1 1 d . . .
H16A H -0.0336 -0.0580 0.3937 0.039 Uiso 1 1 calc R . .
H16B H 0.0605 -0.1331 0.4284 0.039 Uiso 1 1 calc R . .
H16C H 0.1094 -0.0866 0.3631 0.039 Uiso 1 1 calc R . .
C17 C 0.3796(2) 0.06488(12) 0.59917(10) 0.0210(4) Uani 1 1 d . . .
C18 C 0.4994(2) 0.01661(14) 0.62227(13) 0.0300(5) Uani 1 1 d . . .
H18 H 0.5213 -0.0316 0.5975 0.036 Uiso 1 1 calc R . .
C19 C 0.5864(3) 0.03894(16) 0.68130(14) 0.0380(6) Uani 1 1 d . . .
H19 H 0.6677 0.0057 0.6967 0.046 Uiso 1 1 calc R . .
C20 C 0.5567(3) 0.10877(16) 0.71808(12) 0.0338(5) Uani 1 1 d . . .
H20 H 0.6178 0.1240 0.7581 0.041 Uiso 1 1 calc R . .
C21 C 0.4366(3) 0.15659(15) 0.69606(11) 0.0309(5) Uani 1 1 d . . .
H21 H 0.4148 0.2043 0.7214 0.037 Uiso 1 1 calc R . .
C22 C 0.3484(2) 0.13477(14) 0.63700(11) 0.0257(4) Uani 1 1 d . . .
H22 H 0.2662 0.1676 0.6223 0.031 Uiso 1 1 calc R . .
C23 C 0.3465(2) 0.25603(12) 0.31523(10) 0.0193(4) Uani 1 1 d . . .
C24 C 0.3085(2) 0.21178(13) 0.25472(10) 0.0224(4) Uani 1 1 d . . .
H24 H 0.3424 0.2212 0.2117 0.027 Uiso 1 1 calc R . .
C25 C 0.2121(2) 0.15174(13) 0.26985(10) 0.0214(4) Uani 1 1 d . . .
C26 C 0.1323(2) 0.08943(14) 0.22339(11) 0.0263(4) Uani 1 1 d . . .
H26A H 0.1161 0.0389 0.2493 0.039 Uiso 1 1 calc R . .
H26B H 0.1889 0.0756 0.1861 0.039 Uiso 1 1 calc R . .
H26C H 0.0397 0.1130 0.2043 0.039 Uiso 1 1 calc R . .
C27 C 0.4425(2) 0.32866(12) 0.32464(10) 0.0199(4) Uani 1 1 d . . .
C28 C 0.4367(2) 0.38445(12) 0.37857(10) 0.0207(4) Uani 1 1 d . . .
H28 H 0.3678 0.3765 0.4097 0.025 Uiso 1 1 calc R . .
C29 C 0.5307(2) 0.45163(13) 0.38719(11) 0.0236(4) Uani 1 1 d . . .
H29 H 0.5273 0.4883 0.4248 0.028 Uiso 1 1 calc R . .
C30 C 0.6295(2) 0.46534(14) 0.34113(12) 0.0270(4) Uani 1 1 d . . .
H30 H 0.6942 0.5110 0.3473 0.032 Uiso 1 1 calc R . .
C31 C 0.6333(2) 0.41213(14) 0.28618(12) 0.0275(4) Uani 1 1 d . . .
H31 H 0.6992 0.4220 0.2539 0.033 Uiso 1 1 calc R . .
C32 C 0.5413(2) 0.34434(13) 0.27788(11) 0.0246(4) Uani 1 1 d . . .
H32 H 0.5451 0.3080 0.2400 0.030 Uiso 1 1 calc R . .
B1 B 0.0830(2) 0.11527(14) 0.37707(12) 0.0198(4) 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
Fe1 N5 2.1102(16) . ?
Fe1 N7 2.1531(16) . ?
Fe1 N2 2.2489(16) . ?
Fe1 N1 2.2520(18) . ?
Fe1 S1 2.3174(6) . ?
S1 C1 1.837(2) . ?
N1 C2 1.482(3) . ?
N2 C5 1.346(2) . ?
N2 N3 1.373(2) . ?
N3 C3 1.353(2) . ?
N3 B1 1.539(3) . ?
N4 C15 1.355(2) . ?
N4 N5 1.373(2) . ?
N4 B1 1.551(3) . ?
N5 C13 1.335(3) . ?
N6 C25 1.358(2) . ?
N6 N7 1.376(2) . ?
N6 B1 1.553(3) . ?
N7 C23 1.354(2) . ?
C1 C2 1.506(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.375(3) . ?
C3 C12 1.499(3) . ?
C4 C5 1.404(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.472(3) . ?
C6 C11 1.395(3) . ?
C6 C7 1.399(3) . ?
C7 C8 1.387(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.403(3) . ?
C13 C17 1.476(3) . ?
C14 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.493(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.396(3) . ?
C17 C22 1.396(3) . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.396(3) . ?
C23 C27 1.471(3) . ?
C24 C25 1.378(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.495(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.395(3) . ?
C27 C32 1.403(3) . ?
C28 C29 1.391(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?

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
N5 Fe1 N7 95.97(6) . . ?
N5 Fe1 N2 82.16(6) . . ?
N7 Fe1 N2 86.08(6) . . ?
N5 Fe1 N1 87.38(6) . . ?
N7 Fe1 N1 90.70(7) . . ?
N2 Fe1 N1 168.67(6) . . ?
N5 Fe1 S1 134.18(5) . . ?
N7 Fe1 S1 129.17(5) . . ?
N2 Fe1 S1 105.47(4) . . ?
N1 Fe1 S1 84.96(5) . . ?
C1 S1 Fe1 97.72(7) . . ?
C2 N1 Fe1 111.55(13) . . ?
C5 N2 N3 105.87(15) . . ?
C5 N2 Fe1 137.79(13) . . ?
N3 N2 Fe1 111.93(11) . . ?
C3 N3 N2 110.73(16) . . ?
C3 N3 B1 127.88(17) . . ?
N2 N3 B1 121.06(15) . . ?
C15 N4 N5 109.62(16) . . ?
C15 N4 B1 130.18(17) . . ?
N5 N4 B1 120.14(15) . . ?
C13 N5 N4 107.04(16) . . ?
C13 N5 Fe1 136.77(14) . . ?
N4 N5 Fe1 116.02(12) . . ?
C25 N6 N7 110.09(16) . . ?
C25 N6 B1 128.22(17) . . ?
N7 N6 B1 121.04(15) . . ?
C23 N7 N6 106.14(15) . . ?
C23 N7 Fe1 139.69(14) . . ?
N6 N7 Fe1 113.19(11) . . ?
C2 C1 S1 112.98(15) . . ?
C2 C1 H1A 109.0 . . ?
S1 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
S1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N1 C2 C1 109.23(18) . . ?
N1 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
N3 C3 C4 107.42(18) . . ?
N3 C3 C12 123.01(18) . . ?
C4 C3 C12 129.55(18) . . ?
C3 C4 C5 106.08(17) . . ?
C3 C4 H4 127.0 . . ?
C5 C4 H4 127.0 . . ?
N2 C5 C4 109.86(17) . . ?
N2 C5 C6 122.99(18) . . ?
C4 C5 C6 127.01(17) . . ?
C11 C6 C7 119.00(19) . . ?
C11 C6 C5 121.25(18) . . ?
C7 C6 C5 119.67(19) . . ?
C8 C7 C6 120.3(2) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.7(2) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C6 120.3(2) . . ?
C10 C11 H11 119.8 . . ?
C6 C11 H11 119.8 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 C14 109.65(18) . . ?
N5 C13 C17 120.88(17) . . ?
C14 C13 C17 129.45(18) . . ?
C15 C14 C13 105.85(17) . . ?
C15 C14 H14 127.1 . . ?
C13 C14 H14 127.1 . . ?
N4 C15 C14 107.83(18) . . ?
N4 C15 C16 123.54(19) . . ?
C14 C15 C16 128.62(18) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 118.9(2) . . ?
C18 C17 C13 120.85(19) . . ?
C22 C17 C13 120.22(19) . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.9(2) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 119.4(2) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 120.1(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 120.5(2) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
N7 C23 C24 109.81(17) . . ?
N7 C23 C27 123.20(17) . . ?
C24 C23 C27 126.96(18) . . ?
C25 C24 C23 106.22(17) . . ?
C25 C24 H24 126.9 . . ?
C23 C24 H24 126.9 . . ?
N6 C25 C24 107.74(18) . . ?
N6 C25 C26 123.20(18) . . ?
C24 C25 C26 129.03(19) . . ?
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 . . ?
C28 C27 C32 118.17(18) . . ?
C28 C27 C23 121.77(17) . . ?
C32 C27 C23 120.05(18) . . ?
C29 C28 C27 120.64(18) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 120.4(2) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 119.6(2) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 120.29(19) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C27 120.9(2) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
N3 B1 N4 109.70(16) . . ?
N3 B1 N6 107.66(16) . . ?
N4 B1 N6 111.34(16) . . ?

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
N5 Fe1 S1 C1 92.61(10) . . . . ?
N7 Fe1 S1 C1 -75.58(10) . . . . ?
N2 Fe1 S1 C1 -173.29(9) . . . . ?
N1 Fe1 S1 C1 11.22(9) . . . . ?
N5 Fe1 N1 C2 -119.80(14) . . . . ?
N7 Fe1 N1 C2 144.25(14) . . . . ?
N2 Fe1 N1 C2 -142.4(3) . . . . ?
S1 Fe1 N1 C2 14.97(13) . . . . ?
N5 Fe1 N2 C5 150.4(2) . . . . ?
N7 Fe1 N2 C5 -113.1(2) . . . . ?
N1 Fe1 N2 C5 173.1(3) . . . . ?
S1 Fe1 N2 C5 16.6(2) . . . . ?
N5 Fe1 N2 N3 -57.66(12) . . . . ?
N7 Fe1 N2 N3 38.92(12) . . . . ?
N1 Fe1 N2 N3 -34.9(4) . . . . ?
S1 Fe1 N2 N3 168.57(11) . . . . ?
C5 N2 N3 C3 1.9(2) . . . . ?
Fe1 N2 N3 C3 -158.97(13) . . . . ?
C5 N2 N3 B1 175.78(17) . . . . ?
Fe1 N2 N3 B1 14.9(2) . . . . ?
C15 N4 N5 C13 -0.3(2) . . . . ?
B1 N4 N5 C13 177.22(16) . . . . ?
C15 N4 N5 Fe1 175.82(12) . . . . ?
B1 N4 N5 Fe1 -6.7(2) . . . . ?
N7 Fe1 N5 C13 142.41(19) . . . . ?
N2 Fe1 N5 C13 -132.4(2) . . . . ?
N1 Fe1 N5 C13 52.0(2) . . . . ?
S1 Fe1 N5 C13 -28.4(2) . . . . ?
N7 Fe1 N5 N4 -32.18(13) . . . . ?
N2 Fe1 N5 N4 53.02(13) . . . . ?
N1 Fe1 N5 N4 -122.61(13) . . . . ?
S1 Fe1 N5 N4 157.01(10) . . . . ?
C25 N6 N7 C23 0.0(2) . . . . ?
B1 N6 N7 C23 -171.44(17) . . . . ?
C25 N6 N7 Fe1 -170.98(12) . . . . ?
B1 N6 N7 Fe1 17.5(2) . . . . ?
N5 Fe1 N7 C23 -140.2(2) . . . . ?
N2 Fe1 N7 C23 138.2(2) . . . . ?
N1 Fe1 N7 C23 -52.7(2) . . . . ?
S1 Fe1 N7 C23 31.4(2) . . . . ?
N5 Fe1 N7 N6 26.44(13) . . . . ?
N2 Fe1 N7 N6 -55.25(12) . . . . ?
N1 Fe1 N7 N6 113.87(13) . . . . ?
S1 Fe1 N7 N6 -162.06(10) . . . . ?
Fe1 S1 C1 C2 -38.78(16) . . . . ?
Fe1 N1 C2 C1 -42.54(19) . . . . ?
S1 C1 C2 N1 56.0(2) . . . . ?
N2 N3 C3 C4 -0.9(2) . . . . ?
B1 N3 C3 C4 -174.25(18) . . . . ?
N2 N3 C3 C12 -179.47(18) . . . . ?
B1 N3 C3 C12 7.1(3) . . . . ?
N3 C3 C4 C5 -0.5(2) . . . . ?
C12 C3 C4 C5 178.0(2) . . . . ?
N3 N2 C5 C4 -2.1(2) . . . . ?
Fe1 N2 C5 C4 150.91(16) . . . . ?
N3 N2 C5 C6 173.66(17) . . . . ?
Fe1 N2 C5 C6 -33.3(3) . . . . ?
C3 C4 C5 N2 1.7(2) . . . . ?
C3 C4 C5 C6 -173.94(18) . . . . ?
N2 C5 C6 C11 -31.3(3) . . . . ?
C4 C5 C6 C11 143.7(2) . . . . ?
N2 C5 C6 C7 151.95(19) . . . . ?
C4 C5 C6 C7 -33.0(3) . . . . ?
C11 C6 C7 C8 1.0(3) . . . . ?
C5 C6 C7 C8 177.75(18) . . . . ?
C6 C7 C8 C9 0.2(3) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C9 C10 C11 C6 0.9(3) . . . . ?
C7 C6 C11 C10 -1.5(3) . . . . ?
C5 C6 C11 C10 -178.24(18) . . . . ?
N4 N5 C13 C14 0.5(2) . . . . ?
Fe1 N5 C13 C14 -174.43(14) . . . . ?
N4 N5 C13 C17 -178.24(16) . . . . ?
Fe1 N5 C13 C17 6.9(3) . . . . ?
N5 C13 C14 C15 -0.5(2) . . . . ?
C17 C13 C14 C15 178.10(19) . . . . ?
N5 N4 C15 C14 -0.0(2) . . . . ?
B1 N4 C15 C14 -177.20(18) . . . . ?
N5 N4 C15 C16 179.65(18) . . . . ?
B1 N4 C15 C16 2.5(3) . . . . ?
C13 C14 C15 N4 0.3(2) . . . . ?
C13 C14 C15 C16 -179.3(2) . . . . ?
N5 C13 C17 C18 -135.0(2) . . . . ?
C14 C13 C17 C18 46.5(3) . . . . ?
N5 C13 C17 C22 44.2(3) . . . . ?
C14 C13 C17 C22 -134.3(2) . . . . ?
C22 C17 C18 C19 -0.9(3) . . . . ?
C13 C17 C18 C19 178.3(2) . . . . ?
C17 C18 C19 C20 -0.0(4) . . . . ?
C18 C19 C20 C21 0.9(4) . . . . ?
C19 C20 C21 C22 -0.8(3) . . . . ?
C20 C21 C22 C17 -0.2(3) . . . . ?
C18 C17 C22 C21 1.0(3) . . . . ?
C13 C17 C22 C21 -178.18(19) . . . . ?
N6 N7 C23 C24 -0.4(2) . . . . ?
Fe1 N7 C23 C24 166.81(15) . . . . ?
N6 N7 C23 C27 177.66(17) . . . . ?
Fe1 N7 C23 C27 -15.2(3) . . . . ?
N7 C23 C24 C25 0.6(2) . . . . ?
C27 C23 C24 C25 -177.37(19) . . . . ?
N7 N6 C25 C24 0.3(2) . . . . ?
B1 N6 C25 C24 171.01(18) . . . . ?
N7 N6 C25 C26 -177.53(18) . . . . ?
B1 N6 C25 C26 -6.8(3) . . . . ?
C23 C24 C25 N6 -0.5(2) . . . . ?
C23 C24 C25 C26 177.2(2) . . . . ?
N7 C23 C27 C28 -19.6(3) . . . . ?
C24 C23 C27 C28 158.1(2) . . . . ?
N7 C23 C27 C32 161.76(19) . . . . ?
C24 C23 C27 C32 -20.6(3) . . . . ?
C32 C27 C28 C29 -2.8(3) . . . . ?
C23 C27 C28 C29 178.59(18) . . . . ?
C27 C28 C29 C30 1.6(3) . . . . ?
C28 C29 C30 C31 0.5(3) . . . . ?
C29 C30 C31 C32 -1.5(3) . . . . ?
C30 C31 C32 C27 0.3(3) . . . . ?
C28 C27 C32 C31 1.8(3) . . . . ?
C23 C27 C32 C31 -179.52(19) . . . . ?
C3 N3 B1 N4 -137.44(19) . . . . ?
N2 N3 B1 N4 49.8(2) . . . . ?
C3 N3 B1 N6 101.2(2) . . . . ?
N2 N3 B1 N6 -71.5(2) . . . . ?
C15 N4 B1 N3 119.6(2) . . . . ?
N5 N4 B1 N3 -57.3(2) . . . . ?
C15 N4 B1 N6 -121.3(2) . . . . ?
N5 N4 B1 N6 61.7(2) . . . . ?
C25 N6 B1 N3 -118.7(2) . . . . ?
N7 N6 B1 N3 51.1(2) . . . . ?
C25 N6 B1 N4 121.0(2) . . . . ?
N7 N6 B1 N4 -69.2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        29.21
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.062
