# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_tbn-tcnsetht
_database_code_depnum_ccdc_archive 'CCDC 1500725'
_audit_update_record             
;
2017-06-28 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_audit_creation_date             2017-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled Mar 28 2017 19:26:29 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C108 H84 Fe3 N42 S6'
_chemical_formula_sum            'C108 H84 Fe3 N42 S6'
_chemical_formula_weight         2330.08
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   26.055(3)
_cell_length_b                   26.055(3)
_cell_length_c                   14.8240(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8715.1(19)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    4839
_cell_measurement_temperature    360(2)
_cell_measurement_theta_max      24.814
_cell_measurement_theta_min      2.268
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.876
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.7013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0928 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.8136.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24948
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.369
_diffrn_reflns_theta_min         2.755
_diffrn_ambient_temperature      360.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2092
_reflns_number_total             3544
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3544
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²+3.8964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1128
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Fe1 Fe 0.3333 0.6667 0.1667 0.0290(3) Uani 1 6 d S T P . .
Fe2 Fe 0.3333 0.6667 0.42741(4) 0.0315(2) Uani 1 3 d S T P . .
S1 S 0.57569(5) 0.64316(6) 0.60464(7) 0.0802(4) Uani 1 1 d . . . . .
N1 N 0.40998(11) 0.72211(11) 0.25039(14) 0.0347(6) Uani 1 1 d . . . . .
N2 N 0.40978(11) 0.72114(11) 0.34330(14) 0.0349(6) Uani 1 1 d . . . . .
N3 N 0.49734(11) 0.78918(12) 0.29795(16) 0.0483(7) Uani 1 1 d . . . . .
N4 N 0.39044(12) 0.64660(12) 0.50550(15) 0.0450(7) Uani 1 1 d . . . . .
N5 N 0.45529(19) 0.6153(2) 0.7504(2) 0.1144(16) Uani 1 1 d . . . . .
N6 N 0.4392(2) 0.6002(2) 0.3256(2) 0.1101(16) Uani 1 1 d . . . . .
N7 N 0.6236(2) 0.6674(2) 0.3640(3) 0.1236(17) Uani 1 1 d . . . . .
C1 C 0.46274(15) 0.76293(15) 0.22600(19) 0.0458(9) Uani 1 1 d . . . . .
H1 H 0.4749 0.7727 0.1664 0.055 Uiso 1 1 calc R . . . .
C2 C 0.46234(15) 0.76179(15) 0.36893(19) 0.0453(8) Uani 1 1 d . . . . .
H2 H 0.4741 0.7707 0.4288 0.054 Uiso 1 1 calc R . . . .
C3 C 0.55890(16) 0.83883(17) 0.2978(3) 0.0736(12) Uani 1 1 d . . . . .
H3A H 0.5737 0.8468 0.3592 0.088 Uiso 1 1 calc R . . . .
H3B H 0.5596 0.8741 0.2749 0.088 Uiso 1 1 calc R . . . .
C4 C 0.59857(15) 0.82584(19) 0.2411(2) 0.0600(10) Uani 1 1 d . . . . .
C5 C 0.6013(2) 0.7765(3) 0.2532(3) 0.0963(15) Uani 1 1 d . . . . .
H5 H 0.5767 0.7493 0.2962 0.116 Uiso 1 1 calc R . . . .
C6 C 0.6388(3) 0.7645(3) 0.2050(4) 0.1191(19) Uani 1 1 d . . . . .
H6 H 0.6395 0.7296 0.2148 0.143 Uiso 1 1 calc R . . . .
C7 C 0.6745(3) 0.8040(4) 0.1432(4) 0.127(2) Uani 1 1 d . . . . .
H7 H 0.7007 0.7967 0.1105 0.152 Uiso 1 1 calc R . . . .
C8 C 0.6727(3) 0.8543(3) 0.1280(4) 0.145(3) Uani 1 1 d . . . . .
H8 H 0.6972 0.8813 0.0848 0.174 Uiso 1 1 calc R . . . .
C9 C 0.6339(2) 0.8655(2) 0.1776(3) 0.1054(17) Uani 1 1 d . . . . .
H9 H 0.6321 0.8998 0.1674 0.127 Uiso 1 1 calc R . . . .
C10 C 0.42516(15) 0.63798(14) 0.53783(19) 0.0422(8) Uani 1 1 d . . . . .
C11 C 0.46825(15) 0.62823(15) 0.57935(19) 0.0489(9) Uani 1 1 d . . . . .
C12 C 0.46197(17) 0.6207(2) 0.6748(3) 0.0694(12) Uani 1 1 d . . . . .
C13 C 0.51697(15) 0.63213(15) 0.5338(2) 0.0490(9) Uani 1 1 d . . . . .
C14 C 0.52309(17) 0.63241(17) 0.4403(2) 0.0568(10) Uani 1 1 d . . . . .
C15 C 0.4756(2) 0.6146(2) 0.3791(2) 0.0725(12) Uani 1 1 d . . . . .
C16 C 0.5786(2) 0.6513(2) 0.3983(3) 0.0800(13) Uani 1 1 d . . . . .
C17 C 0.6098(3) 0.6036(3) 0.5627(4) 0.127(2) Uani 1 1 d . . . . .
H17A H 0.6288 0.6215 0.5059 0.153 Uiso 1 1 calc R . . . .
H17B H 0.6409 0.6094 0.6045 0.153 Uiso 1 1 calc R . . . .
C18 C 0.5748(4) 0.5444(3) 0.5490(5) 0.197(4) Uani 1 1 d . . . . .
H18A H 0.5542 0.5377 0.4928 0.295 Uiso 1 1 calc GR . . . .
H18B H 0.5467 0.5276 0.5973 0.295 Uiso 1 1 calc GR . . . .
H18C H 0.5990 0.5261 0.5473 0.295 Uiso 1 1 calc GR . . . .


_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 N1 2.175(2) 2_665 ?
Fe1 N1 2.175(2) 13_565 ?
Fe1 N1 2.175(2) 15 ?
Fe1 N1 2.175(2) 14_455 ?
Fe1 N1 2.175(2) . ?
Fe1 N1 2.175(2) 3_565 ?
Fe2 N2 2.170(2) . ?
Fe2 N2 2.170(2) 2_665 ?
Fe2 N2 2.170(2) 3_565 ?
Fe2 N4 2.146(3) 3_565 ?
Fe2 N4 2.146(3) . ?
Fe2 N4 2.146(3) 2_665 ?
S1 C13 1.757(3) . ?
S1 C17 1.777(6) . ?
N1 N2 1.377(3) . ?
N1 C1 1.300(4) . ?
N2 C2 1.301(4) . ?
N3 C1 1.342(4) . ?
N3 C2 1.341(4) . ?
N3 C3 1.473(4) . ?
N4 C10 1.141(4) . ?
N5 C12 1.131(4) . ?
N6 C15 1.148(5) . ?
N7 C16 1.147(5) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.496(5) . ?
C4 C5 1.334(6) . ?
C4 C9 1.360(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.367(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.345(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.354(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.394(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.411(5) . ?
C11 C12 1.427(5) . ?
C11 C13 1.396(4) . ?
C13 C14 1.395(4) . ?
C14 C15 1.411(6) . ?
C14 C16 1.418(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.359(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
N1 Fe1 N1 89.34(8) 2_665 15 ?
N1 Fe1 N1 90.66(8) 2_665 3_565 ?
N1 Fe1 N1 180.0 2_665 14_455 ?
N1 Fe1 N1 89.34(8) . 14_455 ?
N1 Fe1 N1 89.34(8) 13_565 3_565 ?
N1 Fe1 N1 90.66(8) . 3_565 ?
N1 Fe1 N1 90.66(8) 2_665 . ?
N1 Fe1 N1 89.33(8) 2_665 13_565 ?
N1 Fe1 N1 89.34(8) 15 . ?
N1 Fe1 N1 180.0 15 3_565 ?
N1 Fe1 N1 180.0 13_565 . ?
N1 Fe1 N1 90.66(8) 15 13_565 ?
N1 Fe1 N1 90.67(8) 13_565 14_455 ?
N1 Fe1 N1 90.66(8) 15 14_455 ?
N1 Fe1 N1 89.33(8) 14_455 3_565 ?
N2 Fe2 N2 90.27(9) 2_665 3_565 ?
N2 Fe2 N2 90.27(9) . 3_565 ?
N2 Fe2 N2 90.27(9) 2_665 . ?
N4 Fe2 N2 89.03(9) 3_565 2_665 ?
N4 Fe2 N2 177.19(9) 2_665 3_565 ?
N4 Fe2 N2 89.03(9) . 3_565 ?
N4 Fe2 N2 87.01(9) . . ?
N4 Fe2 N2 87.01(9) 2_665 2_665 ?
N4 Fe2 N2 89.03(9) 2_665 . ?
N4 Fe2 N2 177.19(9) 3_565 . ?
N4 Fe2 N2 87.01(9) 3_565 3_565 ?
N4 Fe2 N2 177.19(9) . 2_665 ?
N4 Fe2 N4 93.65(9) 2_665 3_565 ?
N4 Fe2 N4 93.65(9) 2_665 . ?
N4 Fe2 N4 93.65(9) 3_565 . ?
C13 S1 C17 110.1(2) . . ?
N2 N1 Fe1 124.37(18) . . ?
C1 N1 Fe1 128.97(19) . . ?
C1 N1 N2 106.6(2) . . ?
N1 N2 Fe2 125.48(18) . . ?
C2 N2 Fe2 127.82(19) . . ?
C2 N2 N1 106.5(2) . . ?
C1 N3 C3 127.2(3) . . ?
C2 N3 C1 104.3(3) . . ?
C2 N3 C3 128.4(3) . . ?
C10 N4 Fe2 171.6(2) . . ?
N1 C1 N3 111.2(2) . . ?
N1 C1 H1 124.4 . . ?
N3 C1 H1 124.4 . . ?
N2 C2 N3 111.3(2) . . ?
N2 C2 H2 124.4 . . ?
N3 C2 H2 124.4 . . ?
N3 C3 H3A 109.2 . . ?
N3 C3 H3B 109.2 . . ?
N3 C3 C4 112.0(3) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C5 C4 C3 121.2(4) . . ?
C5 C4 C9 118.9(4) . . ?
C9 C4 C3 119.9(5) . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.6(5) . . ?
C6 C5 H5 118.7 . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.8(6) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.5(6) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.7(5) . . ?
C9 C8 H8 120.1 . . ?
C4 C9 C8 119.4(5) . . ?
C4 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N4 C10 C11 178.7(3) . . ?
C10 C11 C12 114.3(3) . . ?
C13 C11 C10 123.5(3) . . ?
C13 C11 C12 121.8(3) . . ?
N5 C12 C11 177.3(4) . . ?
C11 C13 S1 114.1(2) . . ?
C14 C13 S1 120.4(3) . . ?
C14 C13 C11 125.4(3) . . ?
C13 C14 C15 123.9(3) . . ?
C13 C14 C16 122.1(3) . . ?
C15 C14 C16 114.0(3) . . ?
N6 C15 C14 176.2(4) . . ?
N7 C16 C14 178.9(5) . . ?
S1 C17 H17A 107.9 . . ?
S1 C17 H17B 107.9 . . ?
H17A C17 H17B 107.2 . . ?
C18 C17 S1 117.7(6) . . ?
C18 C17 H17A 107.9 . . ?
C18 C17 H17B 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
C1 H1 N6 0.93 2.48 3.391(5) 164.7 15
C2 H2 N5 0.93 2.40 3.329(4) 176.0 15_556

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
Fe1 N1 N2 Fe2 -1.9(3) . . . . ?
Fe1 N1 N2 C2 -177.3(2) . . . . ?
Fe1 N1 C1 N3 177.3(2) . . . . ?
Fe2 N2 C2 N3 -175.8(2) . . . . ?
S1 C13 C14 C15 169.3(3) . . . . ?
S1 C13 C14 C16 -11.0(5) . . . . ?
N1 N2 C2 N3 -0.5(3) . . . . ?
N2 N1 C1 N3 -0.3(3) . . . . ?
N3 C3 C4 C5 -52.7(5) . . . . ?
N3 C3 C4 C9 129.2(4) . . . . ?
C1 N1 N2 Fe2 175.9(2) . . . . ?
C1 N1 N2 C2 0.5(3) . . . . ?
C1 N3 C2 N2 0.3(4) . . . . ?
C1 N3 C3 C4 -55.0(5) . . . . ?
C2 N3 C1 N1 0.0(4) . . . . ?
C2 N3 C3 C4 128.3(4) . . . . ?
C3 N3 C1 N1 -177.3(3) . . . . ?
C3 N3 C2 N2 177.6(3) . . . . ?
C3 C4 C5 C6 -177.4(4) . . . . ?
C3 C4 C9 C8 177.0(5) . . . . ?
C4 C5 C6 C7 0.3(8) . . . . ?
C5 C4 C9 C8 -1.1(7) . . . . ?
C5 C6 C7 C8 -1.0(10) . . . . ?
C6 C7 C8 C9 0.7(11) . . . . ?
C7 C8 C9 C4 0.5(10) . . . . ?
C9 C4 C5 C6 0.8(7) . . . . ?
C10 C11 C13 S1 159.4(3) . . . . ?
C10 C11 C13 C14 -15.5(6) . . . . ?
C11 C13 C14 C15 -16.0(6) . . . . ?
C11 C13 C14 C16 163.6(4) . . . . ?
C12 C11 C13 S1 -13.1(5) . . . . ?
C12 C11 C13 C14 171.9(4) . . . . ?
C13 S1 C17 C18 -55.6(6) . . . . ?
C17 S1 C13 C11 143.3(3) . . . . ?
C17 S1 C13 C14 -41.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_315K
_database_code_depnum_ccdc_archive 'CCDC 1500734'
_audit_update_record             
;
2017-06-28 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_audit_creation_date             2017-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled Mar 28 2017 19:26:29 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C108 H84 Fe3 N42 S6'
_chemical_formula_sum            'C108 H84 Fe3 N42 S6'
_chemical_formula_weight         2330.08
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   25.680(4)
_cell_length_b                   25.680(4)
_cell_length_c                   14.745(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8421(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    785
_cell_measurement_temperature    315(2)
_cell_measurement_theta_max      18.13
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0925 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.8680.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_unetI/netI     0.2641
_diffrn_reflns_Laue_measured_fraction_full 0.823
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6265
_diffrn_reflns_point_group_measured_fraction_full 0.823
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.246
_diffrn_reflns_theta_min         2.789
_diffrn_ambient_temperature      315.11
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.823
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1071
_reflns_number_total             3036
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3036
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2475
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      0.914
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0752P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1962
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Fe1 Fe 0.3333 0.6667 0.1667 0.0421(7) Uani 1 6 d S T P . .
Fe2 Fe 0.3333 0.6667 0.41901(11) 0.0452(6) Uani 1 3 d S T P . .
S1 S 0.57206(11) 0.64360(12) 0.60793(16) 0.0888(9) Uani 1 1 d . . . . .
N1 N 0.4041(3) 0.7185(3) 0.2457(3) 0.0449(16) Uani 1 1 d . . . . .
N2 N 0.4052(3) 0.7186(2) 0.3402(3) 0.0415(15) Uani 1 1 d . . . . .
N3 N 0.4943(3) 0.7873(3) 0.2930(4) 0.0553(17) Uani 1 1 d . . . . .
N4 N 0.3867(3) 0.6482(3) 0.4930(4) 0.0539(18) Uani 1 1 d . . . . .
N5 N 0.4498(4) 0.6183(4) 0.7500(5) 0.107(3) Uani 1 1 d . . . . .
N6 N 0.4377(4) 0.5980(4) 0.3223(5) 0.102(3) Uani 1 1 d . . . . .
N7 N 0.6253(5) 0.6649(5) 0.3684(6) 0.127(4) Uani 1 1 d . . . . .
C1 C 0.4574(4) 0.7598(4) 0.2205(5) 0.053(2) Uani 1 1 d . . . . .
H1 H 0.4691 0.7695 0.1603 0.063 Uiso 1 1 calc R . . . .
C2 C 0.4590(4) 0.7602(3) 0.3644(5) 0.054(2) Uani 1 1 d . . . . .
H2 H 0.4714 0.7699 0.4243 0.064 Uiso 1 1 calc R . . . .
C3 C 0.5559(4) 0.8382(4) 0.2930(6) 0.076(3) Uani 1 1 d . . . . .
H3A H 0.5702 0.8480 0.3550 0.091 Uiso 1 1 calc R . . . .
H3B H 0.5563 0.8730 0.2666 0.091 Uiso 1 1 calc R . . . .
C4 C 0.5975(4) 0.8238(5) 0.2397(6) 0.065(2) Uani 1 1 d . . . . .
C5 C 0.6003(5) 0.7727(6) 0.2520(7) 0.099(3) Uani 1 1 d . . . . .
H5 H 0.5736 0.7439 0.2924 0.119 Uiso 1 1 calc R . . . .
C6 C 0.6402(6) 0.7620(6) 0.2080(9) 0.118(4) Uani 1 1 d . . . . .
H6 H 0.6409 0.7267 0.2193 0.142 Uiso 1 1 calc R . . . .
C7 C 0.6781(6) 0.8014(8) 0.1489(9) 0.128(4) Uani 1 1 d . . . . .
H7 H 0.7051 0.7939 0.1177 0.153 Uiso 1 1 calc R . . . .
C8 C 0.6770(6) 0.8533(6) 0.1344(10) 0.146(5) Uani 1 1 d . . . . .
H8 H 0.7043 0.8815 0.0938 0.175 Uiso 1 1 calc R . . . .
C9 C 0.6354(5) 0.8657(5) 0.1796(8) 0.109(4) Uani 1 1 d . . . . .
H9 H 0.6343 0.9007 0.1684 0.131 Uiso 1 1 calc R . . . .
C10 C 0.4203(4) 0.6389(4) 0.5307(6) 0.059(2) Uani 1 1 d . . . . .
C11 C 0.4638(4) 0.6293(3) 0.5769(5) 0.058(2) Uani 1 1 d . . . . .
C12 C 0.4566(4) 0.6236(4) 0.6725(7) 0.077(3) Uani 1 1 d . . . . .
C13 C 0.5140(4) 0.6322(3) 0.5346(5) 0.057(2) Uani 1 1 d . . . . .
C14 C 0.5218(4) 0.6315(4) 0.4399(6) 0.068(2) Uani 1 1 d . . . . .
C15 C 0.4744(5) 0.6133(4) 0.3759(6) 0.075(3) Uani 1 1 d . . . . .
C16 C 0.5786(6) 0.6494(5) 0.3996(7) 0.087(3) Uani 1 1 d . . . . .
C17 C 0.6068(6) 0.6014(7) 0.5695(9) 0.150(5) Uani 1 1 d . . . . .
H17A H 0.6271 0.6192 0.5127 0.180 Uiso 1 1 calc R . . . .
H17B H 0.6377 0.6078 0.6131 0.180 Uiso 1 1 calc R . . . .
C18 C 0.5732(7) 0.5422(6) 0.5562(11) 0.203(8) Uani 1 1 d . . . . .
H18A H 0.5595 0.5346 0.4945 0.305 Uiso 1 1 calc GR . . . .
H18B H 0.5392 0.5260 0.5962 0.305 Uiso 1 1 calc GR . . . .
H18C H 0.5968 0.5235 0.5683 0.305 Uiso 1 1 calc GR . . . .


_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 N1 2.004(6) 2_665 ?
Fe1 N1 2.004(6) . ?
Fe1 N1 2.004(6) 14_455 ?
Fe1 N1 2.004(6) 15 ?
Fe1 N1 2.004(6) 13_565 ?
Fe1 N1 2.004(6) 3_565 ?
Fe2 N2 2.019(5) . ?
Fe2 N2 2.019(5) 2_665 ?
Fe2 N2 2.019(5) 3_565 ?
Fe2 N4 1.987(7) 3_565 ?
Fe2 N4 1.987(7) 2_665 ?
Fe2 N4 1.987(7) . ?
S1 C13 1.744(7) . ?
S1 C17 1.806(12) . ?
N1 N2 1.394(7) . ?
N1 C1 1.298(8) . ?
N2 C2 1.304(8) . ?
N3 C1 1.367(8) . ?
N3 C2 1.335(8) . ?
N3 C3 1.464(9) . ?
N4 C10 1.147(9) . ?
N5 C12 1.153(10) . ?
N6 C15 1.139(10) . ?
N7 C16 1.154(11) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.511(11) . ?
C4 C5 1.363(12) . ?
C4 C9 1.358(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.353(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.321(14) . ?
C7 H7 0.9300 . ?
C7 C8 1.363(15) . ?
C8 H8 0.9300 . ?
C8 C9 1.423(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.429(12) . ?
C11 C12 1.420(12) . ?
C11 C13 1.402(10) . ?
C13 C14 1.411(10) . ?
C14 C15 1.421(12) . ?
C14 C16 1.422(13) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.334(14) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
N1 Fe1 N1 90.4(2) 2_665 15 ?
N1 Fe1 N1 90.4(2) 14_455 . ?
N1 Fe1 N1 90.4(2) 14_455 3_565 ?
N1 Fe1 N1 90.4(2) 2_665 13_565 ?
N1 Fe1 N1 180.0(4) 15 3_565 ?
N1 Fe1 N1 89.6(2) 15 13_565 ?
N1 Fe1 N1 90.4(2) 15 . ?
N1 Fe1 N1 180.0(2) 2_665 14_455 ?
N1 Fe1 N1 89.6(2) 2_665 3_565 ?
N1 Fe1 N1 89.6(2) 15 14_455 ?
N1 Fe1 N1 90.4(2) 13_565 3_565 ?
N1 Fe1 N1 89.6(2) 13_565 14_455 ?
N1 Fe1 N1 89.6(2) . 3_565 ?
N1 Fe1 N1 89.6(2) 2_665 . ?
N1 Fe1 N1 180.0 13_565 . ?
N2 Fe2 N2 90.2(2) 2_665 3_565 ?
N2 Fe2 N2 90.2(2) . 3_565 ?
N2 Fe2 N2 90.2(2) 2_665 . ?
N4 Fe2 N2 87.8(2) 2_665 2_665 ?
N4 Fe2 N2 177.9(2) 3_565 . ?
N4 Fe2 N2 87.8(2) 3_565 3_565 ?
N4 Fe2 N2 89.2(2) 3_565 2_665 ?
N4 Fe2 N2 87.8(2) . . ?
N4 Fe2 N2 177.9(2) . 2_665 ?
N4 Fe2 N2 89.2(2) . 3_565 ?
N4 Fe2 N2 89.2(2) 2_665 . ?
N4 Fe2 N2 177.9(2) 2_665 3_565 ?
N4 Fe2 N4 92.7(2) 2_665 3_565 ?
N4 Fe2 N4 92.7(2) 3_565 . ?
N4 Fe2 N4 92.7(2) 2_665 . ?
C13 S1 C17 110.0(5) . . ?
N2 N1 Fe1 126.4(5) . . ?
C1 N1 Fe1 127.7(5) . . ?
C1 N1 N2 105.8(6) . . ?
N1 N2 Fe2 124.3(5) . . ?
C2 N2 Fe2 129.0(5) . . ?
C2 N2 N1 106.7(5) . . ?
C1 N3 C3 128.4(7) . . ?
C2 N3 C1 103.5(7) . . ?
C2 N3 C3 127.8(7) . . ?
C10 N4 Fe2 175.1(6) . . ?
N1 C1 N3 111.9(7) . . ?
N1 C1 H1 124.1 . . ?
N3 C1 H1 124.1 . . ?
N2 C2 N3 112.1(7) . . ?
N2 C2 H2 124.0 . . ?
N3 C2 H2 124.0 . . ?
N3 C3 H3A 109.4 . . ?
N3 C3 H3B 109.4 . . ?
N3 C3 C4 111.2(7) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C5 C4 C3 123.4(9) . . ?
C9 C4 C3 117.5(10) . . ?
C9 C4 C5 119.1(10) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 C4 122.9(10) . . ?
C6 C5 H5 118.6 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(12) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.0(13) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 121.9(12) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C8 116.8(11) . . ?
C4 C9 H9 121.6 . . ?
C8 C9 H9 121.6 . . ?
N4 C10 C11 178.1(9) . . ?
C12 C11 C10 114.8(7) . . ?
C13 C11 C10 123.8(7) . . ?
C13 C11 C12 121.0(8) . . ?
N5 C12 C11 178.9(12) . . ?
C11 C13 S1 114.8(6) . . ?
C11 C13 C14 124.8(7) . . ?
C14 C13 S1 120.1(7) . . ?
C13 C14 C15 123.9(8) . . ?
C13 C14 C16 122.5(8) . . ?
C15 C14 C16 113.6(8) . . ?
N6 C15 C14 177.1(10) . . ?
N7 C16 C14 178.4(12) . . ?
S1 C17 H17A 107.4 . . ?
S1 C17 H17B 107.4 . . ?
H17A C17 H17B 106.9 . . ?
C18 C17 S1 119.8(12) . . ?
C18 C17 H17A 107.4 . . ?
C18 C17 H17B 107.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
Fe1 N1 N2 Fe2 -1.6(7) . . . . ?
Fe1 N1 N2 C2 -177.9(5) . . . . ?
Fe1 N1 C1 N3 178.5(4) . . . . ?
Fe2 N2 C2 N3 -177.0(4) . . . . ?
S1 C13 C14 C15 169.7(7) . . . . ?
S1 C13 C14 C16 -10.5(12) . . . . ?
N1 N2 C2 N3 -0.9(8) . . . . ?
N2 N1 C1 N3 0.4(8) . . . . ?
N3 C3 C4 C5 -49.6(11) . . . . ?
N3 C3 C4 C9 133.3(8) . . . . ?
C1 N1 N2 Fe2 176.6(5) . . . . ?
C1 N1 N2 C2 0.3(7) . . . . ?
C1 N3 C2 N2 1.1(8) . . . . ?
C1 N3 C3 C4 -59.9(10) . . . . ?
C2 N3 C1 N1 -0.9(8) . . . . ?
C2 N3 C3 C4 126.5(8) . . . . ?
C3 N3 C1 N1 -175.7(7) . . . . ?
C3 N3 C2 N2 176.0(7) . . . . ?
C3 C4 C5 C6 -175.9(9) . . . . ?
C3 C4 C9 C8 175.9(10) . . . . ?
C4 C5 C6 C7 -1.1(18) . . . . ?
C5 C4 C9 C8 -1.4(15) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C6 C7 C8 C9 -1(2) . . . . ?
C7 C8 C9 C4 1(2) . . . . ?
C9 C4 C5 C6 1.3(15) . . . . ?
C10 C11 C13 S1 159.9(7) . . . . ?
C10 C11 C13 C14 -14.7(13) . . . . ?
C11 C13 C14 C15 -15.9(13) . . . . ?
C11 C13 C14 C16 163.8(8) . . . . ?
C12 C11 C13 S1 -12.5(10) . . . . ?
C12 C11 C13 C14 172.9(8) . . . . ?
C13 S1 C17 C18 -55.3(14) . . . . ?
C17 S1 C13 C11 143.2(8) . . . . ?
C17 S1 C13 C14 -41.9(9) . . . . ?
####################################################################### 
# 
# 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_330K
_database_code_depnum_ccdc_archive 'CCDC 1500737'
_audit_update_record             
;
2017-06-28 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_audit_creation_date             2017-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled Mar 28 2017 19:26:29 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C108 H84 Fe3 N42 S6'
_chemical_formula_sum            'C108 H84 Fe3 N42 S6'
_chemical_formula_weight         2330.08
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   25.963(5)
_cell_length_b                   25.963(5)
_cell_length_c                   14.808(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8645(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    751
_cell_measurement_temperature    330(2)
_cell_measurement_theta_max      18.55
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0940 before and 0.0598 after correction.
The Ratio of minimum to maximum transmission is 0.8206.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_unetI/netI     0.2790
_diffrn_reflns_Laue_measured_fraction_full 0.821
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6385
_diffrn_reflns_point_group_measured_fraction_full 0.821
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.239
_diffrn_reflns_theta_min         2.763
_diffrn_ambient_temperature      330.1
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.821
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1070
_reflns_number_total             3110
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2593
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0636P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1888
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Fe1 Fe 0.3333 0.6667 0.1667 0.0425(7) Uani 1 6 d S T P . .
Fe2 Fe 0.3333 0.6667 0.42674(11) 0.0448(6) Uani 1 3 d S T P . .
S1 S 0.57617(11) 0.64341(12) 0.60525(16) 0.0900(9) Uani 1 1 d . . . . .
N1 N 0.4094(3) 0.7218(3) 0.2493(4) 0.0474(16) Uani 1 1 d . . . . .
N2 N 0.4093(3) 0.7212(3) 0.3430(3) 0.0440(15) Uani 1 1 d . . . . .
N3 N 0.4974(3) 0.7898(3) 0.2970(4) 0.0561(18) Uani 1 1 d . . . . .
N4 N 0.3903(3) 0.6472(3) 0.5036(4) 0.0544(18) Uani 1 1 d . . . . .
N5 N 0.4564(4) 0.6171(5) 0.7519(5) 0.122(4) Uani 1 1 d . . . . .
N6 N 0.4396(4) 0.5999(4) 0.3254(5) 0.108(3) Uani 1 1 d . . . . .
N7 N 0.6254(5) 0.6683(5) 0.3657(7) 0.130(4) Uani 1 1 d . . . . .
C1 C 0.4619(4) 0.7637(4) 0.2238(5) 0.058(2) Uani 1 1 d . . . . .
H1 H 0.4734 0.7743 0.1641 0.069 Uiso 1 1 calc R . . . .
C2 C 0.4623(4) 0.7624(4) 0.3671(5) 0.057(2) Uani 1 1 d . . . . .
H2 H 0.4743 0.7716 0.4270 0.069 Uiso 1 1 calc R . . . .
C3 C 0.5590(4) 0.8400(4) 0.2969(6) 0.083(3) Uani 1 1 d . . . . .
H3A H 0.5740 0.8484 0.3583 0.100 Uiso 1 1 calc R . . . .
H3B H 0.5597 0.8752 0.2732 0.100 Uiso 1 1 calc R . . . .
C4 C 0.5983(4) 0.8258(5) 0.2404(6) 0.068(2) Uani 1 1 d . . . . .
C5 C 0.6013(5) 0.7759(6) 0.2521(7) 0.104(3) Uani 1 1 d . . . . .
H5 H 0.5770 0.7486 0.2954 0.124 Uiso 1 1 calc R . . . .
C6 C 0.6381(6) 0.7636(6) 0.2040(10) 0.120(4) Uani 1 1 d . . . . .
H6 H 0.6383 0.7283 0.2135 0.144 Uiso 1 1 calc R . . . .
C7 C 0.6739(6) 0.8024(8) 0.1429(10) 0.133(5) Uani 1 1 d . . . . .
H7 H 0.6998 0.7946 0.1101 0.160 Uiso 1 1 calc R . . . .
C8 C 0.6728(6) 0.8541(7) 0.1280(10) 0.149(6) Uani 1 1 d . . . . .
H8 H 0.6976 0.8812 0.0847 0.179 Uiso 1 1 calc R . . . .
C9 C 0.6341(5) 0.8659(5) 0.1785(8) 0.107(4) Uani 1 1 d . . . . .
H9 H 0.6332 0.9008 0.1694 0.129 Uiso 1 1 calc R . . . .
C10 C 0.4247(4) 0.6385(3) 0.5374(5) 0.055(2) Uani 1 1 d . . . . .
C11 C 0.4679(4) 0.6283(3) 0.5807(5) 0.062(2) Uani 1 1 d . . . . .
C12 C 0.4622(4) 0.6211(4) 0.6759(7) 0.083(3) Uani 1 1 d . . . . .
C13 C 0.5171(3) 0.6320(3) 0.5348(5) 0.055(2) Uani 1 1 d . . . . .
C14 C 0.5233(4) 0.6329(4) 0.4410(6) 0.065(2) Uani 1 1 d . . . . .
C15 C 0.4764(5) 0.6157(4) 0.3787(6) 0.076(3) Uani 1 1 d . . . . .
C16 C 0.5797(6) 0.6514(5) 0.3980(7) 0.088(3) Uani 1 1 d . . . . .
C17 C 0.6100(5) 0.6024(6) 0.5637(8) 0.131(4) Uani 1 1 d . . . . .
H17A H 0.6296 0.6204 0.5071 0.157 Uiso 1 1 calc R . . . .
H17B H 0.6408 0.6078 0.6061 0.157 Uiso 1 1 calc R . . . .
C18 C 0.5745(6) 0.5421(6) 0.5489(11) 0.200(8) Uani 1 1 d . . . . .
H18A H 0.5560 0.5356 0.4906 0.300 Uiso 1 1 calc GR . . . .
H18B H 0.5443 0.5254 0.5947 0.300 Uiso 1 1 calc GR . . . .
H18C H 0.5983 0.5234 0.5512 0.300 Uiso 1 1 calc GR . . . .


_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 N1 2.149(6) 2_665 ?
Fe1 N1 2.149(6) 14_455 ?
Fe1 N1 2.149(6) . ?
Fe1 N1 2.149(6) 15 ?
Fe1 N1 2.149(6) 13_565 ?
Fe1 N1 2.149(6) 3_565 ?
Fe2 N2 2.154(5) . ?
Fe2 N2 2.154(5) 2_665 ?
Fe2 N2 2.154(5) 3_565 ?
Fe2 N4 2.118(7) 3_565 ?
Fe2 N4 2.118(7) 2_665 ?
Fe2 N4 2.118(7) . ?
S1 C13 1.753(7) . ?
S1 C17 1.795(10) . ?
N1 N2 1.387(7) . ?
N1 C1 1.305(8) . ?
N2 C2 1.301(8) . ?
N3 C1 1.364(8) . ?
N3 C2 1.328(8) . ?
N3 C3 1.475(9) . ?
N4 C10 1.141(9) . ?
N5 C12 1.134(10) . ?
N6 C15 1.146(10) . ?
N7 C16 1.146(11) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.500(11) . ?
C4 C5 1.349(12) . ?
C4 C9 1.349(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.350(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.327(15) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(16) . ?
C8 H8 0.9300 . ?
C8 C9 1.403(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.426(11) . ?
C11 C12 1.421(11) . ?
C11 C13 1.407(10) . ?
C13 C14 1.397(10) . ?
C14 C15 1.409(12) . ?
C14 C16 1.441(13) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.379(13) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
N1 Fe1 N1 89.2(2) 2_665 15 ?
N1 Fe1 N1 89.2(2) . 14_455 ?
N1 Fe1 N1 90.8(2) . 3_565 ?
N1 Fe1 N1 89.2(2) 2_665 13_565 ?
N1 Fe1 N1 180.0 15 3_565 ?
N1 Fe1 N1 90.8(2) 15 13_565 ?
N1 Fe1 N1 90.8(2) 15 14_455 ?
N1 Fe1 N1 90.8(2) 2_665 . ?
N1 Fe1 N1 90.8(2) 2_665 3_565 ?
N1 Fe1 N1 89.2(2) 15 . ?
N1 Fe1 N1 89.2(2) 13_565 3_565 ?
N1 Fe1 N1 180.0 13_565 . ?
N1 Fe1 N1 89.2(2) 14_455 3_565 ?
N1 Fe1 N1 180.0 2_665 14_455 ?
N1 Fe1 N1 90.8(2) 13_565 14_455 ?
N2 Fe2 N2 90.2(2) 2_665 3_565 ?
N2 Fe2 N2 90.2(2) . 3_565 ?
N2 Fe2 N2 90.2(2) 2_665 . ?
N4 Fe2 N2 86.9(2) 2_665 2_665 ?
N4 Fe2 N2 177.0(2) 3_565 . ?
N4 Fe2 N2 86.9(2) 3_565 3_565 ?
N4 Fe2 N2 89.0(2) 3_565 2_665 ?
N4 Fe2 N2 86.9(2) . . ?
N4 Fe2 N2 177.0(2) . 2_665 ?
N4 Fe2 N2 89.0(2) . 3_565 ?
N4 Fe2 N2 89.0(2) 2_665 . ?
N4 Fe2 N2 177.0(2) 2_665 3_565 ?
N4 Fe2 N4 93.9(2) 2_665 3_565 ?
N4 Fe2 N4 93.9(2) 3_565 . ?
N4 Fe2 N4 93.9(2) 2_665 . ?
C13 S1 C17 110.0(5) . . ?
N2 N1 Fe1 124.5(5) . . ?
C1 N1 Fe1 128.2(5) . . ?
C1 N1 N2 107.1(6) . . ?
N1 N2 Fe2 125.3(5) . . ?
C2 N2 Fe2 128.8(5) . . ?
C2 N2 N1 105.7(5) . . ?
C1 N3 C3 127.1(7) . . ?
C2 N3 C1 104.1(7) . . ?
C2 N3 C3 128.7(7) . . ?
C10 N4 Fe2 173.0(6) . . ?
N1 C1 N3 110.3(7) . . ?
N1 C1 H1 124.8 . . ?
N3 C1 H1 124.8 . . ?
N2 C2 N3 112.7(7) . . ?
N2 C2 H2 123.7 . . ?
N3 C2 H2 123.7 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 C4 110.7(7) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C5 C4 C3 122.5(9) . . ?
C9 C4 C3 118.8(11) . . ?
C9 C4 C5 118.6(10) . . ?
C4 C5 H5 118.4 . . ?
C4 C5 C6 123.1(11) . . ?
C6 C5 H5 118.4 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.4(13) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(13) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.5(12) . . ?
C9 C8 H8 120.2 . . ?
C4 C9 C8 119.2(11) . . ?
C4 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N4 C10 C11 179.2(9) . . ?
C12 C11 C10 115.6(7) . . ?
C13 C11 C10 122.8(7) . . ?
C13 C11 C12 121.2(8) . . ?
N5 C12 C11 176.5(10) . . ?
C11 C13 S1 114.4(6) . . ?
C14 C13 S1 120.4(6) . . ?
C14 C13 C11 125.0(7) . . ?
C13 C14 C15 124.9(8) . . ?
C13 C14 C16 122.3(8) . . ?
C15 C14 C16 112.8(8) . . ?
N6 C15 C14 176.1(10) . . ?
N7 C16 C14 177.2(12) . . ?
S1 C17 H17A 107.7 . . ?
S1 C17 H17B 107.7 . . ?
H17A C17 H17B 107.1 . . ?
C18 C17 S1 118.6(10) . . ?
C18 C17 H17A 107.7 . . ?
C18 C17 H17B 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
Fe1 N1 N2 Fe2 -1.3(7) . . . . ?
Fe1 N1 N2 C2 -177.1(5) . . . . ?
Fe1 N1 C1 N3 177.9(4) . . . . ?
Fe2 N2 C2 N3 -176.0(5) . . . . ?
S1 C13 C14 C15 170.0(7) . . . . ?
S1 C13 C14 C16 -9.2(12) . . . . ?
N1 N2 C2 N3 -0.4(8) . . . . ?
N2 N1 C1 N3 2.0(8) . . . . ?
N3 C3 C4 C5 -52.4(11) . . . . ?
N3 C3 C4 C9 131.0(9) . . . . ?
C1 N1 N2 Fe2 174.9(5) . . . . ?
C1 N1 N2 C2 -1.0(7) . . . . ?
C1 N3 C2 N2 1.6(9) . . . . ?
C1 N3 C3 C4 -57.1(11) . . . . ?
C2 N3 C1 N1 -2.2(9) . . . . ?
C2 N3 C3 C4 128.2(9) . . . . ?
C3 N3 C1 N1 -177.9(7) . . . . ?
C3 N3 C2 N2 177.2(7) . . . . ?
C3 C4 C5 C6 -177.5(10) . . . . ?
C3 C4 C9 C8 177.3(10) . . . . ?
C4 C5 C6 C7 1.1(18) . . . . ?
C5 C4 C9 C8 0.6(15) . . . . ?
C5 C6 C7 C8 -1(2) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
C7 C8 C9 C4 -1(2) . . . . ?
C9 C4 C5 C6 -0.9(16) . . . . ?
C10 C11 C13 S1 159.0(6) . . . . ?
C10 C11 C13 C14 -14.8(13) . . . . ?
C11 C13 C14 C15 -16.6(14) . . . . ?
C11 C13 C14 C16 164.2(8) . . . . ?
C12 C11 C13 S1 -13.2(10) . . . . ?
C12 C11 C13 C14 173.1(8) . . . . ?
C13 S1 C17 C18 -54.2(13) . . . . ?
C17 S1 C13 C11 142.6(7) . . . . ?
C17 S1 C13 C14 -43.3(8) . . . . ?
####################################################################### 
# 
# 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_310K
_database_code_depnum_ccdc_archive 'CCDC 1500733'
_audit_update_record             
;
2017-06-28 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_audit_creation_date             2017-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled Mar 28 2017 19:26:29 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C108 H84 Fe3 N42 S6'
_chemical_formula_sum            'C108 H84 Fe3 N42 S6'
_chemical_formula_weight         2330.08
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   25.585(4)
_cell_length_b                   25.585(4)
_cell_length_c                   14.734(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8353(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    797
_cell_measurement_temperature    310(2)
_cell_measurement_theta_max      17.53
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0941 before and 0.0572 after correction.
The Ratio of minimum to maximum transmission is 0.8411.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_unetI/netI     0.2533
_diffrn_reflns_Laue_measured_fraction_full 0.901
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6240
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         2.798
_diffrn_ambient_temperature      310.09
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1095
_reflns_number_total             3037
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3037
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2453
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      0.927
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0794P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.2007
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Fe1 Fe 0.3333 0.6667 0.1667 0.0400(7) Uani 1 6 d S T P . .
Fe2 Fe 0.3333 0.6667 0.41680(11) 0.0418(6) Uani 1 3 d S T P . .
S1 S 0.57126(11) 0.64370(12) 0.60821(16) 0.0840(9) Uani 1 1 d . . . . .
N1 N 0.4034(3) 0.7180(3) 0.2448(3) 0.0412(15) Uani 1 1 d . . . . .
N2 N 0.4040(3) 0.7180(2) 0.3398(3) 0.0387(15) Uani 1 1 d . . . . .
N3 N 0.4932(3) 0.7862(3) 0.2927(4) 0.0511(17) Uani 1 1 d . . . . .
N4 N 0.3858(3) 0.6485(3) 0.4900(4) 0.0470(18) Uani 1 1 d . . . . .
N5 N 0.4486(4) 0.6194(4) 0.7487(5) 0.095(3) Uani 1 1 d . . . . .
N6 N 0.4379(4) 0.5979(4) 0.3223(5) 0.097(3) Uani 1 1 d . . . . .
N7 N 0.6244(4) 0.6634(4) 0.3692(6) 0.117(3) Uani 1 1 d . . . . .
C1 C 0.4570(4) 0.7595(4) 0.2198(5) 0.049(2) Uani 1 1 d . . . . .
H1 H 0.4690 0.7696 0.1598 0.059 Uiso 1 1 calc R . . . .
C2 C 0.4583(4) 0.7593(3) 0.3642(5) 0.049(2) Uani 1 1 d . . . . .
H2 H 0.4709 0.7687 0.4241 0.059 Uiso 1 1 calc R . . . .
C3 C 0.5555(4) 0.8371(4) 0.2924(5) 0.070(3) Uani 1 1 d . . . . .
H3A H 0.5697 0.8471 0.3545 0.084 Uiso 1 1 calc R . . . .
H3B H 0.5561 0.8721 0.2658 0.084 Uiso 1 1 calc R . . . .
C4 C 0.5974(4) 0.8232(5) 0.2403(6) 0.064(2) Uani 1 1 d . . . . .
C5 C 0.5995(5) 0.7714(6) 0.2522(7) 0.095(3) Uani 1 1 d . . . . .
H5 H 0.5722 0.7424 0.2921 0.114 Uiso 1 1 calc R . . . .
C6 C 0.6401(6) 0.7605(6) 0.2078(9) 0.114(4) Uani 1 1 d . . . . .
H6 H 0.6406 0.7248 0.2174 0.137 Uiso 1 1 calc R . . . .
C7 C 0.6791(6) 0.8023(8) 0.1503(9) 0.122(4) Uani 1 1 d . . . . .
H7 H 0.7071 0.7957 0.1198 0.146 Uiso 1 1 calc R . . . .
C8 C 0.6779(6) 0.8539(6) 0.1363(9) 0.136(5) Uani 1 1 d . . . . .
H8 H 0.7055 0.8825 0.0962 0.163 Uiso 1 1 calc R . . . .
C9 C 0.6361(5) 0.8655(5) 0.1811(7) 0.100(3) Uani 1 1 d . . . . .
H9 H 0.6350 0.9008 0.1704 0.120 Uiso 1 1 calc R . . . .
C10 C 0.4190(4) 0.6389(3) 0.5270(5) 0.052(2) Uani 1 1 d . . . . .
C11 C 0.4627(4) 0.6296(3) 0.5754(5) 0.054(2) Uani 1 1 d . . . . .
C12 C 0.4548(4) 0.6230(4) 0.6719(6) 0.068(3) Uani 1 1 d . . . . .
C13 C 0.5136(3) 0.6322(3) 0.5340(5) 0.052(2) Uani 1 1 d . . . . .
C14 C 0.5212(4) 0.6312(4) 0.4399(6) 0.064(2) Uani 1 1 d . . . . .
C15 C 0.4746(5) 0.6133(4) 0.3762(6) 0.073(3) Uani 1 1 d . . . . .
C16 C 0.5780(5) 0.6491(4) 0.4006(7) 0.083(3) Uani 1 1 d . . . . .
C17 C 0.6052(6) 0.6000(7) 0.5703(9) 0.147(5) Uani 1 1 d . . . . .
H17A H 0.6261 0.6178 0.5139 0.176 Uiso 1 1 calc R . . . .
H17B H 0.6357 0.6057 0.6145 0.176 Uiso 1 1 calc R . . . .
C18 C 0.5711(8) 0.5415(6) 0.5568(11) 0.205(9) Uani 1 1 d . . . . .
H18A H 0.5509 0.5346 0.4995 0.308 Uiso 1 1 calc GR . . . .
H18B H 0.5418 0.5242 0.6045 0.308 Uiso 1 1 calc GR . . . .
H18C H 0.5960 0.5232 0.5564 0.308 Uiso 1 1 calc GR . . . .


_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 N1 1.977(6) 2_665 ?
Fe1 N1 1.977(6) 3_565 ?
Fe1 N1 1.976(6) 14_455 ?
Fe1 N1 1.977(6) 15 ?
Fe1 N1 1.977(6) 13_565 ?
Fe1 N1 1.977(6) . ?
Fe2 N2 1.977(5) . ?
Fe2 N2 1.977(5) 2_665 ?
Fe2 N2 1.977(5) 3_565 ?
Fe2 N4 1.951(7) 3_565 ?
Fe2 N4 1.951(7) 2_665 ?
Fe2 N4 1.951(7) . ?
S1 C13 1.739(7) . ?
S1 C17 1.812(12) . ?
N1 N2 1.400(7) . ?
N1 C1 1.299(8) . ?
N2 C2 1.305(8) . ?
N3 C1 1.359(8) . ?
N3 C2 1.329(8) . ?
N3 C3 1.471(9) . ?
N4 C10 1.135(9) . ?
N5 C12 1.139(10) . ?
N6 C15 1.141(11) . ?
N7 C16 1.150(11) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.499(11) . ?
C4 C5 1.363(12) . ?
C4 C9 1.358(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.371(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.337(15) . ?
C7 H7 0.9300 . ?
C7 C8 1.353(15) . ?
C8 H8 0.9300 . ?
C8 C9 1.409(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.441(11) . ?
C11 C12 1.435(11) . ?
C11 C13 1.411(10) . ?
C13 C14 1.402(10) . ?
C14 C15 1.402(12) . ?
C14 C16 1.410(13) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.317(15) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
N1 Fe1 N1 90.5(2) 2_665 15 ?
N1 Fe1 N1 90.5(2) 14_455 3_565 ?
N1 Fe1 N1 90.5(2) 14_455 . ?
N1 Fe1 N1 90.5(2) 2_665 13_565 ?
N1 Fe1 N1 90.5(2) 15 . ?
N1 Fe1 N1 89.5(2) 15 13_565 ?
N1 Fe1 N1 180.0 15 3_565 ?
N1 Fe1 N1 180.0(2) 2_665 14_455 ?
N1 Fe1 N1 89.5(2) 2_665 . ?
N1 Fe1 N1 89.5(2) 15 14_455 ?
N1 Fe1 N1 180.0 13_565 . ?
N1 Fe1 N1 89.5(2) 13_565 14_455 ?
N1 Fe1 N1 89.5(2) 3_565 . ?
N1 Fe1 N1 89.5(2) 2_665 3_565 ?
N1 Fe1 N1 90.5(2) 13_565 3_565 ?
N2 Fe2 N2 90.4(2) 2_665 3_565 ?
N2 Fe2 N2 90.4(2) . 3_565 ?
N2 Fe2 N2 90.4(2) 2_665 . ?
N4 Fe2 N2 88.0(2) 2_665 2_665 ?
N4 Fe2 N2 178.3(2) 3_565 . ?
N4 Fe2 N2 88.0(2) 3_565 3_565 ?
N4 Fe2 N2 89.2(2) 3_565 2_665 ?
N4 Fe2 N2 88.0(2) . . ?
N4 Fe2 N2 178.3(2) . 2_665 ?
N4 Fe2 N2 89.2(2) . 3_565 ?
N4 Fe2 N2 89.2(2) 2_665 . ?
N4 Fe2 N2 178.3(2) 2_665 3_565 ?
N4 Fe2 N4 92.4(2) 2_665 3_565 ?
N4 Fe2 N4 92.4(2) 3_565 . ?
N4 Fe2 N4 92.4(2) 2_665 . ?
C13 S1 C17 109.2(5) . . ?
N2 N1 Fe1 126.1(4) . . ?
C1 N1 Fe1 127.9(5) . . ?
C1 N1 N2 105.9(6) . . ?
N1 N2 Fe2 124.5(4) . . ?
C2 N2 Fe2 129.0(5) . . ?
C2 N2 N1 106.5(5) . . ?
C1 N3 C3 127.4(7) . . ?
C2 N3 C1 104.7(6) . . ?
C2 N3 C3 127.7(6) . . ?
C10 N4 Fe2 174.9(6) . . ?
N1 C1 N3 111.3(7) . . ?
N1 C1 H1 124.4 . . ?
N3 C1 H1 124.4 . . ?
N2 C2 N3 111.6(6) . . ?
N2 C2 H2 124.2 . . ?
N3 C2 H2 124.2 . . ?
N3 C3 H3A 109.2 . . ?
N3 C3 H3B 109.2 . . ?
N3 C3 C4 112.2(7) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C5 C4 C3 123.0(9) . . ?
C9 C4 C3 117.6(10) . . ?
C9 C4 C5 119.4(10) . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.6(10) . . ?
C6 C5 H5 118.7 . . ?
C5 C6 H6 120.7 . . ?
C7 C6 C5 118.6(12) . . ?
C7 C6 H6 120.7 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.4(13) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.6(12) . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C8 117.5(11) . . ?
C4 C9 H9 121.3 . . ?
C8 C9 H9 121.3 . . ?
N4 C10 C11 177.3(9) . . ?
C12 C11 C10 115.8(7) . . ?
C13 C11 C10 123.5(7) . . ?
C13 C11 C12 120.5(7) . . ?
N5 C12 C11 177.8(10) . . ?
C11 C13 S1 114.9(6) . . ?
C14 C13 S1 120.8(6) . . ?
C14 C13 C11 124.1(7) . . ?
C13 C14 C15 124.3(8) . . ?
C13 C14 C16 122.0(8) . . ?
C15 C14 C16 113.7(8) . . ?
N6 C15 C14 177.2(10) . . ?
N7 C16 C14 179.3(12) . . ?
S1 C17 H17A 107.3 . . ?
S1 C17 H17B 107.3 . . ?
H17A C17 H17B 106.9 . . ?
C18 C17 S1 119.9(13) . . ?
C18 C17 H17A 107.3 . . ?
C18 C17 H17B 107.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
Fe1 N1 N2 Fe2 -1.0(7) . . . . ?
Fe1 N1 N2 C2 -178.5(5) . . . . ?
Fe1 N1 C1 N3 178.9(4) . . . . ?
Fe2 N2 C2 N3 -177.4(5) . . . . ?
S1 C13 C14 C15 169.8(7) . . . . ?
S1 C13 C14 C16 -10.7(12) . . . . ?
N1 N2 C2 N3 -0.1(8) . . . . ?
N2 N1 C1 N3 1.0(8) . . . . ?
N3 C3 C4 C5 -48.4(11) . . . . ?
N3 C3 C4 C9 133.9(8) . . . . ?
C1 N1 N2 Fe2 176.9(5) . . . . ?
C1 N1 N2 C2 -0.5(7) . . . . ?
C1 N3 C2 N2 0.7(8) . . . . ?
C1 N3 C3 C4 -60.1(10) . . . . ?
C2 N3 C1 N1 -1.0(8) . . . . ?
C2 N3 C3 C4 125.6(8) . . . . ?
C3 N3 C1 N1 -176.3(7) . . . . ?
C3 N3 C2 N2 175.9(7) . . . . ?
C3 C4 C5 C6 -176.4(9) . . . . ?
C3 C4 C9 C8 176.2(10) . . . . ?
C4 C5 C6 C7 -0.2(17) . . . . ?
C5 C4 C9 C8 -1.6(15) . . . . ?
C5 C6 C7 C8 0(2) . . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C7 C8 C9 C4 1(2) . . . . ?
C9 C4 C5 C6 1.2(15) . . . . ?
C10 C11 C13 S1 160.4(6) . . . . ?
C10 C11 C13 C14 -14.1(13) . . . . ?
C11 C13 C14 C15 -16.0(13) . . . . ?
C11 C13 C14 C16 163.5(8) . . . . ?
C12 C11 C13 S1 -13.6(10) . . . . ?
C12 C11 C13 C14 171.9(8) . . . . ?
C13 S1 C17 C18 -54.5(15) . . . . ?
C17 S1 C13 C11 142.8(8) . . . . ?
C17 S1 C13 C14 -42.6(9) . . . . ?
####################################################################### 
# 
# 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_280K
_database_code_depnum_ccdc_archive 'CCDC 1500728'
_audit_update_record             
;
2017-06-28 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_audit_creation_date             2017-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled Mar 28 2017 19:26:29 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C108 H84 Fe3 N42 S6'
_chemical_formula_sum            'C108 H84 Fe3 N42 S6'
_chemical_formula_weight         2330.08
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   25.473(4)
_cell_length_b                   25.473(4)
_cell_length_c                   14.735(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8280(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    829
_cell_measurement_temperature    279.16
_cell_measurement_theta_max      19.58
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.894
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0899 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.8905.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_unetI/netI     0.2386
_diffrn_reflns_Laue_measured_fraction_full 0.904
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6216
_diffrn_reflns_point_group_measured_fraction_full 0.904
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.242
_diffrn_reflns_theta_min         2.807
_diffrn_ambient_temperature      279.16
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1142
_reflns_number_total             3021
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3021
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2325
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      0.932
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0794P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1958
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Fe1 Fe 0.3333 0.6667 0.1667 0.0388(7) Uani 1 6 d S T P . .
Fe2 Fe 0.3333 0.6667 0.41524(10) 0.0392(5) Uani 1 3 d S T P . .
S1 S 0.57128(10) 0.64418(11) 0.60820(15) 0.0744(8) Uani 1 1 d . . . . .
N1 N 0.4027(3) 0.7176(3) 0.2447(3) 0.0377(15) Uani 1 1 d . . . . .
N2 N 0.4038(3) 0.7179(2) 0.3394(3) 0.0345(14) Uani 1 1 d . . . . .
N3 N 0.4932(3) 0.7861(3) 0.2920(4) 0.0477(16) Uani 1 1 d . . . . .
N4 N 0.3852(3) 0.6485(3) 0.4885(4) 0.0428(16) Uani 1 1 d . . . . .
N5 N 0.4477(3) 0.6195(4) 0.7476(5) 0.082(2) Uani 1 1 d . . . . .
N6 N 0.4375(4) 0.5971(4) 0.3206(5) 0.088(3) Uani 1 1 d . . . . .
N7 N 0.6257(4) 0.6636(4) 0.3706(6) 0.104(3) Uani 1 1 d . . . . .
C1 C 0.4573(4) 0.7598(3) 0.2191(5) 0.0451(19) Uani 1 1 d . . . . .
H1 H 0.4694 0.7701 0.1591 0.054 Uiso 1 1 calc R . . . .
C2 C 0.4584(4) 0.7595(3) 0.3640(5) 0.0466(19) Uani 1 1 d . . . . .
H2 H 0.4711 0.7692 0.4239 0.056 Uiso 1 1 calc R . . . .
C3 C 0.5559(4) 0.8372(4) 0.2921(5) 0.065(2) Uani 1 1 d . . . . .
H3A H 0.5699 0.8471 0.3543 0.078 Uiso 1 1 calc R . . . .
H3B H 0.5567 0.8724 0.2655 0.078 Uiso 1 1 calc R . . . .
C4 C 0.5984(3) 0.8233(4) 0.2403(5) 0.057(2) Uani 1 1 d . . . . .
C5 C 0.5993(4) 0.7712(5) 0.2531(6) 0.084(3) Uani 1 1 d . . . . .
H5 H 0.5721 0.7425 0.2936 0.100 Uiso 1 1 calc R . . . .
C6 C 0.6396(5) 0.7596(5) 0.2078(8) 0.103(3) Uani 1 1 d . . . . .
H6 H 0.6391 0.7232 0.2167 0.124 Uiso 1 1 calc R . . . .
C7 C 0.6799(5) 0.8017(7) 0.1502(8) 0.112(4) Uani 1 1 d . . . . .
H7 H 0.7080 0.7947 0.1204 0.135 Uiso 1 1 calc R . . . .
C8 C 0.6796(5) 0.8547(6) 0.1356(9) 0.126(5) Uani 1 1 d . . . . .
H8 H 0.7074 0.8834 0.0956 0.151 Uiso 1 1 calc R . . . .
C9 C 0.6378(5) 0.8660(4) 0.1803(7) 0.091(3) Uani 1 1 d . . . . .
H9 H 0.6367 0.9014 0.1696 0.110 Uiso 1 1 calc R . . . .
C10 C 0.4189(4) 0.6391(3) 0.5268(5) 0.049(2) Uani 1 1 d . . . . .
C11 C 0.4624(3) 0.6297(3) 0.5747(5) 0.049(2) Uani 1 1 d . . . . .
C12 C 0.4543(4) 0.6238(4) 0.6709(6) 0.059(2) Uani 1 1 d . . . . .
C13 C 0.5133(3) 0.6323(3) 0.5336(5) 0.047(2) Uani 1 1 d . . . . .
C14 C 0.5214(4) 0.6309(4) 0.4395(5) 0.059(2) Uani 1 1 d . . . . .
C15 C 0.4746(4) 0.6131(4) 0.3745(6) 0.065(3) Uani 1 1 d . . . . .
C16 C 0.5788(5) 0.6484(4) 0.4010(6) 0.072(3) Uani 1 1 d . . . . .
C17 C 0.6045(6) 0.6000(7) 0.5718(8) 0.135(5) Uani 1 1 d . . . . .
H17A H 0.6262 0.6180 0.5158 0.162 Uiso 1 1 calc R . . . .
H17B H 0.6347 0.6055 0.6167 0.162 Uiso 1 1 calc R . . . .
C18 C 0.5704(7) 0.5405(6) 0.5572(11) 0.199(8) Uani 1 1 d . . . . .
H18A H 0.5410 0.5334 0.5109 0.299 Uiso 1 1 calc GR . . . .
H18B H 0.5499 0.5208 0.6122 0.299 Uiso 1 1 calc GR . . . .
H18C H 0.5957 0.5246 0.5378 0.299 Uiso 1 1 calc GR . . . .


_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 N1 1.958(5) 2_665 ?
Fe1 N1 1.958(5) 13_565 ?
Fe1 N1 1.958(5) 15 ?
Fe1 N1 1.958(5) 14_455 ?
Fe1 N1 1.958(5) . ?
Fe1 N1 1.958(5) 3_565 ?
Fe2 N2 1.957(5) . ?
Fe2 N2 1.957(5) 2_665 ?
Fe2 N2 1.957(5) 3_565 ?
Fe2 N4 1.934(6) 3_565 ?
Fe2 N4 1.934(6) . ?
Fe2 N4 1.934(6) 2_665 ?
S1 C13 1.742(7) . ?
S1 C17 1.796(11) . ?
N1 N2 1.396(6) . ?
N1 C1 1.317(8) . ?
N2 C2 1.310(8) . ?
N3 C1 1.352(8) . ?
N3 C2 1.332(8) . ?
N3 C3 1.471(9) . ?
N4 C10 1.147(9) . ?
N5 C12 1.140(9) . ?
N6 C15 1.143(10) . ?
N7 C16 1.146(10) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.504(11) . ?
C4 C5 1.353(11) . ?
C4 C9 1.370(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.351(14) . ?
C7 H7 0.9300 . ?
C7 C8 1.372(14) . ?
C8 H8 0.9300 . ?
C8 C9 1.399(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.431(11) . ?
C11 C12 1.429(11) . ?
C11 C13 1.402(9) . ?
C13 C14 1.406(9) . ?
C14 C15 1.414(11) . ?
C14 C16 1.416(12) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.333(14) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
N1 Fe1 N1 90.9(2) 2_665 15 ?
N1 Fe1 N1 89.1(2) 2_665 3_565 ?
N1 Fe1 N1 180.0(2) 2_665 14_455 ?
N1 Fe1 N1 90.9(2) . 14_455 ?
N1 Fe1 N1 90.9(2) 13_565 3_565 ?
N1 Fe1 N1 89.1(2) . 3_565 ?
N1 Fe1 N1 89.1(2) 2_665 . ?
N1 Fe1 N1 90.9(2) 2_665 13_565 ?
N1 Fe1 N1 90.9(2) 15 . ?
N1 Fe1 N1 180.0 15 3_565 ?
N1 Fe1 N1 180.0 13_565 . ?
N1 Fe1 N1 89.1(2) 15 13_565 ?
N1 Fe1 N1 89.1(2) 13_565 14_455 ?
N1 Fe1 N1 89.1(2) 15 14_455 ?
N1 Fe1 N1 90.9(2) 14_455 3_565 ?
N2 Fe2 N2 90.6(2) 2_665 3_565 ?
N2 Fe2 N2 90.6(2) . 3_565 ?
N2 Fe2 N2 90.6(2) 2_665 . ?
N4 Fe2 N2 89.2(2) 3_565 2_665 ?
N4 Fe2 N2 178.9(2) 2_665 3_565 ?
N4 Fe2 N2 89.2(2) . 3_565 ?
N4 Fe2 N2 88.3(2) . . ?
N4 Fe2 N2 88.3(2) 2_665 2_665 ?
N4 Fe2 N2 89.2(2) 2_665 . ?
N4 Fe2 N2 178.9(2) 3_565 . ?
N4 Fe2 N2 88.3(2) 3_565 3_565 ?
N4 Fe2 N2 178.9(2) . 2_665 ?
N4 Fe2 N4 91.8(2) 2_665 3_565 ?
N4 Fe2 N4 91.9(2) 2_665 . ?
N4 Fe2 N4 91.9(2) 3_565 . ?
C13 S1 C17 109.1(5) . . ?
N2 N1 Fe1 126.8(4) . . ?
C1 N1 Fe1 127.4(4) . . ?
C1 N1 N2 105.8(5) . . ?
N1 N2 Fe2 124.0(4) . . ?
C2 N2 Fe2 129.1(4) . . ?
C2 N2 N1 106.9(5) . . ?
C1 N3 C3 127.4(6) . . ?
C2 N3 C1 105.4(6) . . ?
C2 N3 C3 127.0(6) . . ?
C10 N4 Fe2 175.0(6) . . ?
N1 C1 N3 110.8(6) . . ?
N1 C1 H1 124.6 . . ?
N3 C1 H1 124.6 . . ?
N2 C2 N3 111.0(6) . . ?
N2 C2 H2 124.5 . . ?
N3 C2 H2 124.5 . . ?
N3 C3 H3A 109.1 . . ?
N3 C3 H3B 109.1 . . ?
N3 C3 C4 112.5(6) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C5 C4 C3 121.8(8) . . ?
C5 C4 C9 120.3(9) . . ?
C9 C4 C3 117.9(9) . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(9) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.2(11) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(11) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.5(11) . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C8 118.1(10) . . ?
C4 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
N4 C10 C11 177.9(9) . . ?
C12 C11 C10 115.0(7) . . ?
C13 C11 C10 123.7(6) . . ?
C13 C11 C12 121.0(7) . . ?
N5 C12 C11 179.4(9) . . ?
C11 C13 S1 114.8(5) . . ?
C11 C13 C14 124.6(6) . . ?
C14 C13 S1 120.3(6) . . ?
C13 C14 C15 124.4(7) . . ?
C13 C14 C16 121.9(7) . . ?
C15 C14 C16 113.7(7) . . ?
N6 C15 C14 177.3(9) . . ?
N7 C16 C14 178.7(11) . . ?
S1 C17 H17A 107.0 . . ?
S1 C17 H17B 107.0 . . ?
H17A C17 H17B 106.8 . . ?
C18 C17 S1 121.1(12) . . ?
C18 C17 H17A 107.0 . . ?
C18 C17 H17B 107.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
Fe1 N1 N2 Fe2 -1.0(7) . . . . ?
Fe1 N1 N2 C2 -178.5(4) . . . . ?
Fe1 N1 C1 N3 179.2(4) . . . . ?
Fe2 N2 C2 N3 -177.8(4) . . . . ?
S1 C13 C14 C15 170.5(7) . . . . ?
S1 C13 C14 C16 -10.2(11) . . . . ?
N1 N2 C2 N3 -0.5(7) . . . . ?
N2 N1 C1 N3 1.2(7) . . . . ?
N3 C3 C4 C5 -48.1(10) . . . . ?
N3 C3 C4 C9 133.4(8) . . . . ?
C1 N1 N2 Fe2 177.0(4) . . . . ?
C1 N1 N2 C2 -0.4(7) . . . . ?
C1 N3 C2 N2 1.2(8) . . . . ?
C1 N3 C3 C4 -60.4(9) . . . . ?
C2 N3 C1 N1 -1.5(8) . . . . ?
C2 N3 C3 C4 125.7(8) . . . . ?
C3 N3 C1 N1 -176.4(7) . . . . ?
C3 N3 C2 N2 176.1(6) . . . . ?
C3 C4 C5 C6 -177.8(8) . . . . ?
C3 C4 C9 C8 176.6(9) . . . . ?
C4 C5 C6 C7 1.1(16) . . . . ?
C5 C4 C9 C8 -1.9(14) . . . . ?
C5 C6 C7 C8 -1.6(18) . . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C7 C8 C9 C4 1.5(18) . . . . ?
C9 C4 C5 C6 0.6(14) . . . . ?
C10 C11 C13 S1 159.9(6) . . . . ?
C10 C11 C13 C14 -14.7(12) . . . . ?
C11 C13 C14 C15 -15.1(13) . . . . ?
C11 C13 C14 C16 164.1(8) . . . . ?
C12 C11 C13 S1 -13.2(9) . . . . ?
C12 C11 C13 C14 172.2(8) . . . . ?
C13 S1 C17 C18 -53.4(14) . . . . ?
C17 S1 C13 C11 142.1(7) . . . . ?
C17 S1 C13 C14 -43.0(8) . . . . ?
####################################################################### 
# 
# 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_295K
_database_code_depnum_ccdc_archive 'CCDC 1500730'
_audit_update_record             
;
2017-06-28 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_audit_creation_date             2017-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled Mar 28 2017 19:26:29 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C108 H84 Fe3 N42 S6'
_chemical_formula_sum            'C108 H84 Fe3 N42 S6'
_chemical_formula_weight         2330.08
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   25.514(4)
_cell_length_b                   25.514(4)
_cell_length_c                   14.737(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8308(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    821
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      19.59
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0920 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.8477.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.2487
_diffrn_reflns_Laue_measured_fraction_full 0.830
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6202
_diffrn_reflns_point_group_measured_fraction_full 0.830
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.239
_diffrn_reflns_theta_min         2.803
_diffrn_ambient_temperature      295.12
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.830
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1119
_reflns_number_total             3017
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3017
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2422
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      0.925
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0789P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1967
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Fe1 Fe 0.3333 0.6667 0.1667 0.0394(7) Uani 1 6 d S T P . .
Fe2 Fe 0.3333 0.6667 0.41549(11) 0.0403(6) Uani 1 3 d S T P . .
S1 S 0.57095(11) 0.64392(12) 0.60802(16) 0.0784(8) Uani 1 1 d . . . . .
N1 N 0.4028(3) 0.7177(3) 0.2445(3) 0.0395(15) Uani 1 1 d . . . . .
N2 N 0.4038(3) 0.7181(2) 0.3393(3) 0.0366(15) Uani 1 1 d . . . . .
N3 N 0.4932(3) 0.7861(3) 0.2923(4) 0.0475(16) Uani 1 1 d . . . . .
N4 N 0.3851(3) 0.6485(3) 0.4883(4) 0.0437(17) Uani 1 1 d . . . . .
N5 N 0.4480(3) 0.6196(4) 0.7481(5) 0.087(3) Uani 1 1 d . . . . .
N6 N 0.4377(4) 0.5976(4) 0.3213(5) 0.091(3) Uani 1 1 d . . . . .
N7 N 0.6249(4) 0.6636(4) 0.3698(6) 0.107(3) Uani 1 1 d . . . . .
C1 C 0.4571(4) 0.7596(4) 0.2194(5) 0.047(2) Uani 1 1 d . . . . .
H1 H 0.4692 0.7698 0.1595 0.056 Uiso 1 1 calc R . . . .
C2 C 0.4581(4) 0.7594(3) 0.3645(5) 0.050(2) Uani 1 1 d . . . . .
H2 H 0.4707 0.7690 0.4245 0.059 Uiso 1 1 calc R . . . .
C3 C 0.5560(4) 0.8373(4) 0.2930(5) 0.066(2) Uani 1 1 d . . . . .
H3A H 0.5700 0.8468 0.3552 0.079 Uiso 1 1 calc R . . . .
H3B H 0.5567 0.8726 0.2671 0.079 Uiso 1 1 calc R . . . .
C4 C 0.5982(4) 0.8238(4) 0.2404(5) 0.060(2) Uani 1 1 d . . . . .
C5 C 0.5990(4) 0.7715(5) 0.2528(6) 0.089(3) Uani 1 1 d . . . . .
H5 H 0.5716 0.7425 0.2926 0.106 Uiso 1 1 calc R . . . .
C6 C 0.6399(5) 0.7606(6) 0.2074(8) 0.106(4) Uani 1 1 d . . . . .
H6 H 0.6393 0.7242 0.2161 0.128 Uiso 1 1 calc R . . . .
C7 C 0.6805(5) 0.8024(7) 0.1505(8) 0.117(4) Uani 1 1 d . . . . .
H7 H 0.7092 0.7958 0.1216 0.140 Uiso 1 1 calc R . . . .
C8 C 0.6791(6) 0.8543(6) 0.1360(9) 0.131(5) Uani 1 1 d . . . . .
H8 H 0.7063 0.8828 0.0953 0.157 Uiso 1 1 calc R . . . .
C9 C 0.6378(5) 0.8660(4) 0.1809(7) 0.096(3) Uani 1 1 d . . . . .
H9 H 0.6373 0.9017 0.1704 0.115 Uiso 1 1 calc R . . . .
C10 C 0.4188(4) 0.6394(3) 0.5266(5) 0.049(2) Uani 1 1 d . . . . .
C11 C 0.4619(4) 0.6293(3) 0.5745(5) 0.051(2) Uani 1 1 d . . . . .
C12 C 0.4545(4) 0.6238(4) 0.6705(6) 0.063(2) Uani 1 1 d . . . . .
C13 C 0.5132(3) 0.6323(3) 0.5339(5) 0.048(2) Uani 1 1 d . . . . .
C14 C 0.5212(4) 0.6313(4) 0.4398(5) 0.062(2) Uani 1 1 d . . . . .
C15 C 0.4743(4) 0.6128(4) 0.3756(6) 0.068(3) Uani 1 1 d . . . . .
C16 C 0.5781(5) 0.6487(4) 0.4013(6) 0.076(3) Uani 1 1 d . . . . .
C17 C 0.6047(6) 0.6001(7) 0.5700(8) 0.136(5) Uani 1 1 d . . . . .
H17A H 0.6254 0.6178 0.5133 0.163 Uiso 1 1 calc R . . . .
H17B H 0.6356 0.6062 0.6138 0.163 Uiso 1 1 calc R . . . .
C18 C 0.5711(8) 0.5413(6) 0.5567(11) 0.206(9) Uani 1 1 d . . . . .
H18A H 0.5436 0.5339 0.5075 0.309 Uiso 1 1 calc GR . . . .
H18B H 0.5486 0.5225 0.6108 0.309 Uiso 1 1 calc GR . . . .
H18C H 0.5967 0.5249 0.5421 0.309 Uiso 1 1 calc GR . . . .


_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 N1 1.961(6) 2_665 ?
Fe1 N1 1.961(6) 14_455 ?
Fe1 N1 1.961(6) 13_565 ?
Fe1 N1 1.961(6) . ?
Fe1 N1 1.961(6) 15 ?
Fe1 N1 1.961(6) 3_565 ?
Fe2 N2 1.963(5) . ?
Fe2 N2 1.963(5) 2_665 ?
Fe2 N2 1.963(5) 3_565 ?
Fe2 N4 1.930(6) 3_565 ?
Fe2 N4 1.930(6) 2_665 ?
Fe2 N4 1.930(6) . ?
S1 C13 1.738(7) . ?
S1 C17 1.808(11) . ?
N1 N2 1.397(6) . ?
N1 C1 1.309(8) . ?
N2 C2 1.307(8) . ?
N3 C1 1.355(8) . ?
N3 C2 1.337(8) . ?
N3 C3 1.477(9) . ?
N4 C10 1.144(9) . ?
N5 C12 1.154(9) . ?
N6 C15 1.140(10) . ?
N7 C16 1.154(10) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.500(11) . ?
C4 C5 1.357(12) . ?
C4 C9 1.365(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.345(14) . ?
C7 H7 0.9300 . ?
C7 C8 1.361(15) . ?
C8 H8 0.9300 . ?
C8 C9 1.396(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.435(11) . ?
C11 C12 1.425(11) . ?
C11 C13 1.405(10) . ?
C13 C14 1.405(9) . ?
C14 C15 1.408(12) . ?
C14 C16 1.407(12) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.318(14) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
N1 Fe1 N1 89.2(2) 2_665 . ?
N1 Fe1 N1 89.2(2) 13_565 14_455 ?
N1 Fe1 N1 90.8(2) 13_565 3_565 ?
N1 Fe1 N1 90.8(2) 2_665 15 ?
N1 Fe1 N1 89.2(2) . 3_565 ?
N1 Fe1 N1 90.8(2) . 15 ?
N1 Fe1 N1 90.8(2) . 14_455 ?
N1 Fe1 N1 90.8(2) 2_665 13_565 ?
N1 Fe1 N1 89.2(2) 2_665 3_565 ?
N1 Fe1 N1 180.0 . 13_565 ?
N1 Fe1 N1 180.0 15 3_565 ?
N1 Fe1 N1 89.2(2) 15 13_565 ?
N1 Fe1 N1 90.8(2) 14_455 3_565 ?
N1 Fe1 N1 180.0(2) 2_665 14_455 ?
N1 Fe1 N1 89.2(2) 15 14_455 ?
N2 Fe2 N2 90.6(2) 2_665 3_565 ?
N2 Fe2 N2 90.6(2) . 3_565 ?
N2 Fe2 N2 90.6(2) 2_665 . ?
N4 Fe2 N2 88.3(2) 2_665 2_665 ?
N4 Fe2 N2 178.8(2) 3_565 . ?
N4 Fe2 N2 88.3(2) 3_565 3_565 ?
N4 Fe2 N2 89.1(2) 3_565 2_665 ?
N4 Fe2 N2 88.3(2) . . ?
N4 Fe2 N2 178.8(2) . 2_665 ?
N4 Fe2 N2 89.1(2) . 3_565 ?
N4 Fe2 N2 89.1(2) 2_665 . ?
N4 Fe2 N2 178.8(2) 2_665 3_565 ?
N4 Fe2 N4 92.1(2) 2_665 3_565 ?
N4 Fe2 N4 92.1(2) 3_565 . ?
N4 Fe2 N4 92.1(2) 2_665 . ?
C13 S1 C17 109.0(5) . . ?
N2 N1 Fe1 126.6(4) . . ?
C1 N1 Fe1 127.8(5) . . ?
C1 N1 N2 105.6(5) . . ?
N1 N2 Fe2 124.0(4) . . ?
C2 N2 Fe2 128.6(5) . . ?
C2 N2 N1 107.3(5) . . ?
C1 N3 C3 127.8(6) . . ?
C2 N3 C1 105.1(6) . . ?
C2 N3 C3 126.8(6) . . ?
C10 N4 Fe2 175.1(6) . . ?
N1 C1 N3 111.2(6) . . ?
N1 C1 H1 124.4 . . ?
N3 C1 H1 124.4 . . ?
N2 C2 N3 110.8(6) . . ?
N2 C2 H2 124.6 . . ?
N3 C2 H2 124.6 . . ?
N3 C3 H3A 109.2 . . ?
N3 C3 H3B 109.2 . . ?
N3 C3 C4 112.2(6) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C5 C4 C3 121.5(8) . . ?
C5 C4 C9 119.5(9) . . ?
C9 C4 C3 119.0(10) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(10) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.3(11) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 118.9(12) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.6(12) . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C8 118.5(10) . . ?
C4 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
N4 C10 C11 178.7(9) . . ?
C12 C11 C10 115.5(7) . . ?
C13 C11 C10 123.9(6) . . ?
C13 C11 C12 120.1(7) . . ?
N5 C12 C11 179.1(9) . . ?
C11 C13 S1 115.4(5) . . ?
C14 C13 S1 120.3(6) . . ?
C14 C13 C11 124.1(7) . . ?
C13 C14 C15 124.1(8) . . ?
C13 C14 C16 122.0(8) . . ?
C16 C14 C15 113.9(7) . . ?
N6 C15 C14 177.4(9) . . ?
N7 C16 C14 179.2(11) . . ?
S1 C17 H17A 107.2 . . ?
S1 C17 H17B 107.2 . . ?
H17A C17 H17B 106.8 . . ?
C18 C17 S1 120.6(12) . . ?
C18 C17 H17A 107.2 . . ?
C18 C17 H17B 107.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
Fe1 N1 N2 Fe2 -0.9(7) . . . . ?
Fe1 N1 N2 C2 -178.5(5) . . . . ?
Fe1 N1 C1 N3 179.3(4) . . . . ?
Fe2 N2 C2 N3 -178.0(4) . . . . ?
S1 C13 C14 C15 169.4(7) . . . . ?
S1 C13 C14 C16 -10.1(11) . . . . ?
N1 N2 C2 N3 -0.6(8) . . . . ?
N2 N1 C1 N3 1.1(7) . . . . ?
N3 C3 C4 C5 -48.4(10) . . . . ?
N3 C3 C4 C9 133.6(8) . . . . ?
C1 N1 N2 Fe2 177.3(4) . . . . ?
C1 N1 N2 C2 -0.3(7) . . . . ?
C1 N3 C2 N2 1.2(8) . . . . ?
C1 N3 C3 C4 -59.8(10) . . . . ?
C2 N3 C1 N1 -1.4(8) . . . . ?
C2 N3 C3 C4 126.7(8) . . . . ?
C3 N3 C1 N1 -176.0(7) . . . . ?
C3 N3 C2 N2 175.9(7) . . . . ?
C3 C4 C5 C6 -176.9(8) . . . . ?
C3 C4 C9 C8 176.5(9) . . . . ?
C4 C5 C6 C7 1.0(16) . . . . ?
C5 C4 C9 C8 -1.5(15) . . . . ?
C5 C6 C7 C8 -2.5(19) . . . . ?
C6 C7 C8 C9 2(2) . . . . ?
C7 C8 C9 C4 0.0(19) . . . . ?
C9 C4 C5 C6 1.1(14) . . . . ?
C10 C11 C13 S1 159.3(6) . . . . ?
C10 C11 C13 C14 -15.6(12) . . . . ?
C11 C13 C14 C15 -15.9(13) . . . . ?
C11 C13 C14 C16 164.5(8) . . . . ?
C12 C11 C13 S1 -12.3(10) . . . . ?
C12 C11 C13 C14 172.9(8) . . . . ?
C13 S1 C17 C18 -55.0(14) . . . . ?
C17 S1 C13 C11 142.4(7) . . . . ?
C17 S1 C13 C14 -42.5(8) . . . . ?
####################################################################### 
# 
# 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_340K
_database_code_depnum_ccdc_archive 'CCDC 1500739'
_audit_update_record             
;
2017-06-28 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_audit_creation_date             2017-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled Mar 28 2017 19:26:29 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C108 H84 Fe3 N42 S6'
_chemical_formula_sum            'C108 H84 Fe3 N42 S6'
_chemical_formula_weight         2330.08
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   25.999(5)
_cell_length_b                   25.999(5)
_cell_length_c                   14.815(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8673(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    738
_cell_measurement_temperature    340(2)
_cell_measurement_theta_max      19.19
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0954 before and 0.0607 after correction.
The Ratio of minimum to maximum transmission is 0.8411.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_av_unetI/netI     0.2850
_diffrn_reflns_Laue_measured_fraction_full 0.818
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6387
_diffrn_reflns_point_group_measured_fraction_full 0.818
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.243
_diffrn_reflns_theta_min         2.760
_diffrn_ambient_temperature      340.13
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.818
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1057
_reflns_number_total             3105
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3105
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2574
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      0.912
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0566P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1742
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Fe1 Fe 0.3333 0.6667 0.1667 0.0436(7) Uani 1 6 d S T P . .
Fe2 Fe 0.3333 0.6667 0.42716(10) 0.0455(6) Uani 1 3 d S T P . .
S1 S 0.57587(10) 0.64321(11) 0.60484(15) 0.0922(9) Uani 1 1 d . . . . .
N1 N 0.4090(3) 0.7216(3) 0.2502(3) 0.0487(15) Uani 1 1 d . . . . .
N2 N 0.4096(3) 0.7213(2) 0.3439(3) 0.0461(15) Uani 1 1 d . . . . .
N3 N 0.4974(3) 0.7894(3) 0.2978(4) 0.0585(17) Uani 1 1 d . . . . .
N4 N 0.3903(3) 0.6468(3) 0.5039(4) 0.0570(17) Uani 1 1 d . . . . .
N5 N 0.4561(4) 0.6164(4) 0.7522(5) 0.131(4) Uani 1 1 d . . . . .
N6 N 0.4395(4) 0.6005(4) 0.3252(5) 0.115(3) Uani 1 1 d . . . . .
N7 N 0.6250(5) 0.6678(5) 0.3652(7) 0.139(4) Uani 1 1 d . . . . .
C1 C 0.4620(4) 0.7633(4) 0.2247(5) 0.060(2) Uani 1 1 d . . . . .
H1 H 0.4737 0.7736 0.1650 0.072 Uiso 1 1 calc R . . . .
C2 C 0.4629(4) 0.7625(3) 0.3687(5) 0.059(2) Uani 1 1 d . . . . .
H2 H 0.4750 0.7717 0.4284 0.071 Uiso 1 1 calc R . . . .
C3 C 0.5593(4) 0.8398(4) 0.2977(5) 0.083(3) Uani 1 1 d . . . . .
H3A H 0.5743 0.8480 0.3590 0.100 Uiso 1 1 calc R . . . .
H3B H 0.5599 0.8750 0.2745 0.100 Uiso 1 1 calc R . . . .
C4 C 0.5988(4) 0.8264(5) 0.2408(6) 0.070(2) Uani 1 1 d . . . . .
C5 C 0.6018(4) 0.7762(5) 0.2522(7) 0.105(3) Uani 1 1 d . . . . .
H5 H 0.5772 0.7488 0.2952 0.126 Uiso 1 1 calc R . . . .
C6 C 0.6388(6) 0.7637(5) 0.2043(10) 0.128(4) Uani 1 1 d . . . . .
H6 H 0.6396 0.7287 0.2138 0.154 Uiso 1 1 calc R . . . .
C7 C 0.6740(5) 0.8037(8) 0.1428(9) 0.135(5) Uani 1 1 d . . . . .
H7 H 0.7002 0.7965 0.1097 0.162 Uiso 1 1 calc R . . . .
C8 C 0.6726(6) 0.8554(6) 0.1271(10) 0.158(6) Uani 1 1 d . . . . .
H8 H 0.6968 0.8823 0.0834 0.190 Uiso 1 1 calc R . . . .
C9 C 0.6341(5) 0.8661(4) 0.1780(8) 0.112(4) Uani 1 1 d . . . . .
H9 H 0.6326 0.9008 0.1689 0.135 Uiso 1 1 calc R . . . .
C10 C 0.4250(4) 0.6389(3) 0.5373(5) 0.058(2) Uani 1 1 d . . . . .
C11 C 0.4687(4) 0.6288(3) 0.5802(5) 0.063(2) Uani 1 1 d . . . . .
C12 C 0.4621(4) 0.6210(4) 0.6753(7) 0.087(3) Uani 1 1 d . . . . .
C13 C 0.5174(3) 0.6320(3) 0.5341(5) 0.058(2) Uani 1 1 d . . . . .
C14 C 0.5235(4) 0.6330(4) 0.4410(5) 0.068(2) Uani 1 1 d . . . . .
C15 C 0.4760(5) 0.6151(4) 0.3788(6) 0.079(3) Uani 1 1 d . . . . .
C16 C 0.5793(5) 0.6519(5) 0.3978(7) 0.094(3) Uani 1 1 d . . . . .
C17 C 0.6106(5) 0.6027(6) 0.5626(7) 0.136(4) Uani 1 1 d . . . . .
H17A H 0.6294 0.6203 0.5054 0.163 Uiso 1 1 calc R . . . .
H17B H 0.6418 0.6086 0.6043 0.163 Uiso 1 1 calc R . . . .
C18 C 0.5747(6) 0.5429(6) 0.5496(10) 0.209(8) Uani 1 1 d . . . . .
H18A H 0.5573 0.5358 0.4905 0.314 Uiso 1 1 calc GR . . . .
H18B H 0.5438 0.5274 0.5943 0.314 Uiso 1 1 calc GR . . . .
H18C H 0.5978 0.5236 0.5550 0.314 Uiso 1 1 calc GR . . . .


_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 N1 2.153(6) 14_455 ?
Fe1 N1 2.154(6) 15 ?
Fe1 N1 2.154(6) 2_665 ?
Fe1 N1 2.153(6) 13_565 ?
Fe1 N1 2.153(6) . ?
Fe1 N1 2.153(6) 3_565 ?
Fe2 N2 2.157(5) 3_565 ?
Fe2 N2 2.157(5) 2_665 ?
Fe2 N2 2.157(5) . ?
Fe2 N4 2.124(6) 3_565 ?
Fe2 N4 2.124(6) 2_665 ?
Fe2 N4 2.124(6) . ?
S1 C13 1.748(7) . ?
S1 C17 1.807(10) . ?
N1 N2 1.387(6) . ?
N1 C1 1.312(8) . ?
N2 C2 1.311(7) . ?
N3 C1 1.363(8) . ?
N3 C2 1.331(8) . ?
N3 C3 1.481(8) . ?
N4 C10 1.137(8) . ?
N5 C12 1.148(10) . ?
N6 C15 1.147(10) . ?
N7 C16 1.151(11) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.497(10) . ?
C4 C5 1.358(11) . ?
C4 C9 1.352(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.358(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.342(14) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(15) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.436(10) . ?
C11 C12 1.421(11) . ?
C11 C13 1.402(9) . ?
C13 C14 1.387(9) . ?
C14 C15 1.420(11) . ?
C14 C16 1.428(13) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.369(13) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
N1 Fe1 N1 90.2(2) 14_455 13_565 ?
N1 Fe1 N1 89.8(2) 2_665 15 ?
N1 Fe1 N1 90.2(2) 2_665 3_565 ?
N1 Fe1 N1 89.8(2) 14_455 . ?
N1 Fe1 N1 89.8(2) 13_565 3_565 ?
N1 Fe1 N1 180.0(2) 13_565 . ?
N1 Fe1 N1 90.2(2) 13_565 15 ?
N1 Fe1 N1 180.0 14_455 2_665 ?
N1 Fe1 N1 89.8(2) 14_455 3_565 ?
N1 Fe1 N1 89.8(2) 13_565 2_665 ?
N1 Fe1 N1 90.2(2) . 3_565 ?
N1 Fe1 N1 90.2(2) . 2_665 ?
N1 Fe1 N1 180.0 15 3_565 ?
N1 Fe1 N1 90.2(2) 14_455 15 ?
N1 Fe1 N1 89.8(2) . 15 ?
N2 Fe2 N2 90.5(2) 2_665 . ?
N2 Fe2 N2 90.5(2) 3_565 . ?
N2 Fe2 N2 90.5(2) 2_665 3_565 ?
N4 Fe2 N2 86.7(2) 2_665 2_665 ?
N4 Fe2 N2 86.8(2) 3_565 3_565 ?
N4 Fe2 N2 177.2(2) 3_565 . ?
N4 Fe2 N2 88.7(2) 3_565 2_665 ?
N4 Fe2 N2 88.7(2) . 3_565 ?
N4 Fe2 N2 177.2(2) . 2_665 ?
N4 Fe2 N2 86.8(2) . . ?
N4 Fe2 N2 177.2(2) 2_665 3_565 ?
N4 Fe2 N2 88.7(2) 2_665 . ?
N4 Fe2 N4 94.0(2) 2_665 3_565 ?
N4 Fe2 N4 94.0(2) 3_565 . ?
N4 Fe2 N4 94.0(2) 2_665 . ?
C13 S1 C17 110.0(4) . . ?
N2 N1 Fe1 125.4(4) . . ?
C1 N1 Fe1 128.0(5) . . ?
C1 N1 N2 106.5(6) . . ?
N1 N2 Fe2 124.6(4) . . ?
C2 N2 Fe2 128.7(5) . . ?
C2 N2 N1 106.5(5) . . ?
C1 N3 C3 127.2(7) . . ?
C2 N3 C1 104.7(6) . . ?
C2 N3 C3 127.9(6) . . ?
C10 N4 Fe2 172.4(6) . . ?
N1 C1 N3 110.6(7) . . ?
N1 C1 H1 124.7 . . ?
N3 C1 H1 124.7 . . ?
N2 C2 N3 111.6(6) . . ?
N2 C2 H2 124.2 . . ?
N3 C2 H2 124.2 . . ?
N3 C3 H3A 109.4 . . ?
N3 C3 H3B 109.4 . . ?
N3 C3 C4 111.3(6) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C5 C4 C3 122.0(9) . . ?
C9 C4 C3 119.4(11) . . ?
C9 C4 C5 118.5(10) . . ?
C4 C5 H5 118.2 . . ?
C4 C5 C6 123.6(11) . . ?
C6 C5 H5 118.2 . . ?
C5 C6 H6 121.3 . . ?
C7 C6 C5 117.4(12) . . ?
C7 C6 H6 121.3 . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.9(13) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 120.8 . . ?
C7 C8 C9 118.5(12) . . ?
C9 C8 H8 120.8 . . ?
C4 C9 C8 120.1(11) . . ?
C4 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
N4 C10 C11 179.6(8) . . ?
C12 C11 C10 114.5(7) . . ?
C13 C11 C10 123.1(6) . . ?
C13 C11 C12 122.2(7) . . ?
N5 C12 C11 177.2(10) . . ?
C11 C13 S1 113.7(6) . . ?
C14 C13 S1 120.7(6) . . ?
C14 C13 C11 125.3(7) . . ?
C13 C14 C15 124.4(7) . . ?
C13 C14 C16 122.7(8) . . ?
C15 C14 C16 112.9(7) . . ?
N6 C15 C14 176.3(9) . . ?
N7 C16 C14 178.1(13) . . ?
S1 C17 H17A 108.0 . . ?
S1 C17 H17B 108.0 . . ?
H17A C17 H17B 107.3 . . ?
C18 C17 S1 117.1(10) . . ?
C18 C17 H17A 108.0 . . ?
C18 C17 H17B 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
Fe1 N1 N2 Fe2 -1.7(7) . . . . ?
Fe1 N1 N2 C2 -177.4(5) . . . . ?
Fe1 N1 C1 N3 178.1(4) . . . . ?
Fe2 N2 C2 N3 -176.0(4) . . . . ?
S1 C13 C14 C15 169.5(7) . . . . ?
S1 C13 C14 C16 -9.9(11) . . . . ?
N1 N2 C2 N3 -0.6(8) . . . . ?
N2 N1 C1 N3 1.2(8) . . . . ?
N3 C3 C4 C5 -52.3(11) . . . . ?
N3 C3 C4 C9 129.8(8) . . . . ?
C1 N1 N2 Fe2 175.3(4) . . . . ?
C1 N1 N2 C2 -0.4(7) . . . . ?
C1 N3 C2 N2 1.2(8) . . . . ?
C1 N3 C3 C4 -56.4(10) . . . . ?
C2 N3 C1 N1 -1.5(8) . . . . ?
C2 N3 C3 C4 128.6(8) . . . . ?
C3 N3 C1 N1 -177.3(7) . . . . ?
C3 N3 C2 N2 177.1(7) . . . . ?
C3 C4 C5 C6 -177.4(9) . . . . ?
C3 C4 C9 C8 177.6(10) . . . . ?
C4 C5 C6 C7 0.2(17) . . . . ?
C5 C4 C9 C8 -0.3(15) . . . . ?
C5 C6 C7 C8 -1(2) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
C7 C8 C9 C4 0(2) . . . . ?
C9 C4 C5 C6 0.5(15) . . . . ?
C10 C11 C13 S1 159.3(6) . . . . ?
C10 C11 C13 C14 -13.9(12) . . . . ?
C11 C13 C14 C15 -17.7(13) . . . . ?
C11 C13 C14 C16 162.9(8) . . . . ?
C12 C11 C13 S1 -14.3(10) . . . . ?
C12 C11 C13 C14 172.5(8) . . . . ?
C13 S1 C17 C18 -55.8(12) . . . . ?
C17 S1 C13 C11 143.8(7) . . . . ?
C17 S1 C13 C14 -42.6(8) . . . . ?
####################################################################### 
# 
# 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_325K
_database_code_depnum_ccdc_archive 'CCDC 1500736'
_audit_update_record             
;
2017-06-28 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_audit_creation_date             2017-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled Mar 28 2017 19:26:29 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C108 H84 Fe3 N42 S6'
_chemical_formula_sum            'C108 H84 Fe3 N42 S6'
_chemical_formula_weight         2330.08
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   25.940(4)
_cell_length_b                   25.940(4)
_cell_length_c                   14.801(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8625(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    760
_cell_measurement_temperature    325(2)
_cell_measurement_theta_max      18.00
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0936 before and 0.0593 after correction.
The Ratio of minimum to maximum transmission is 0.8472.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_unetI/netI     0.2746
_diffrn_reflns_Laue_measured_fraction_full 0.825
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6407
_diffrn_reflns_point_group_measured_fraction_full 0.825
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.242
_diffrn_reflns_theta_min         2.766
_diffrn_ambient_temperature      325.11
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.825
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1081
_reflns_number_total             3121
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2518
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      0.926
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0694P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1941
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Fe1 Fe 0.3333 0.6667 0.1667 0.0428(7) Uani 1 6 d S T P . .
Fe2 Fe 0.3333 0.6667 0.42629(11) 0.0456(6) Uani 1 3 d S T P . .
S1 S 0.57599(11) 0.64346(12) 0.60545(16) 0.0900(9) Uani 1 1 d . . . . .
N1 N 0.4090(3) 0.7217(3) 0.2490(4) 0.0493(16) Uani 1 1 d . . . . .
N2 N 0.4090(3) 0.7208(3) 0.3431(3) 0.0449(15) Uani 1 1 d . . . . .
N3 N 0.4971(3) 0.7899(3) 0.2969(4) 0.0570(18) Uani 1 1 d . . . . .
N4 N 0.3902(3) 0.6472(3) 0.5028(4) 0.0574(18) Uani 1 1 d . . . . .
N5 N 0.4557(4) 0.6170(5) 0.7526(5) 0.123(4) Uani 1 1 d . . . . .
N6 N 0.4393(4) 0.5996(4) 0.3256(5) 0.112(3) Uani 1 1 d . . . . .
N7 N 0.6256(5) 0.6684(5) 0.3652(7) 0.135(4) Uani 1 1 d . . . . .
C1 C 0.4617(4) 0.7638(4) 0.2237(5) 0.057(2) Uani 1 1 d . . . . .
H1 H 0.4733 0.7745 0.1641 0.069 Uiso 1 1 calc R . . . .
C2 C 0.4621(4) 0.7622(4) 0.3670(5) 0.059(2) Uani 1 1 d . . . . .
H2 H 0.4743 0.7714 0.4268 0.071 Uiso 1 1 calc R . . . .
C3 C 0.5583(4) 0.8395(4) 0.2969(6) 0.081(3) Uani 1 1 d . . . . .
H3A H 0.5731 0.8478 0.3585 0.098 Uiso 1 1 calc R . . . .
H3B H 0.5589 0.8748 0.2735 0.098 Uiso 1 1 calc R . . . .
C4 C 0.5983(4) 0.8264(5) 0.2409(6) 0.070(2) Uani 1 1 d . . . . .
C5 C 0.6020(5) 0.7764(6) 0.2528(7) 0.104(3) Uani 1 1 d . . . . .
H5 H 0.5778 0.7492 0.2964 0.124 Uiso 1 1 calc R . . . .
C6 C 0.6387(6) 0.7640(6) 0.2052(10) 0.124(4) Uani 1 1 d . . . . .
H6 H 0.6390 0.7287 0.2150 0.148 Uiso 1 1 calc R . . . .
C7 C 0.6747(6) 0.8031(8) 0.1436(10) 0.134(5) Uani 1 1 d . . . . .
H7 H 0.7010 0.7956 0.1112 0.161 Uiso 1 1 calc R . . . .
C8 C 0.6730(6) 0.8537(7) 0.1284(10) 0.153(6) Uani 1 1 d . . . . .
H8 H 0.6979 0.8806 0.0851 0.184 Uiso 1 1 calc R . . . .
C9 C 0.6344(5) 0.8663(4) 0.1767(8) 0.107(3) Uani 1 1 d . . . . .
H9 H 0.6332 0.9010 0.1655 0.128 Uiso 1 1 calc R . . . .
C10 C 0.4252(4) 0.6390(3) 0.5365(5) 0.056(2) Uani 1 1 d . . . . .
C11 C 0.4681(4) 0.6285(3) 0.5805(5) 0.062(2) Uani 1 1 d . . . . .
C12 C 0.4620(4) 0.6212(4) 0.6767(7) 0.084(3) Uani 1 1 d . . . . .
C13 C 0.5176(3) 0.6325(3) 0.5346(5) 0.058(2) Uani 1 1 d . . . . .
C14 C 0.5233(4) 0.6327(4) 0.4411(6) 0.066(2) Uani 1 1 d . . . . .
C15 C 0.4762(5) 0.6153(4) 0.3787(6) 0.079(3) Uani 1 1 d . . . . .
C16 C 0.5800(6) 0.6523(5) 0.3985(7) 0.093(3) Uani 1 1 d . . . . .
C17 C 0.6105(6) 0.6024(6) 0.5636(8) 0.135(4) Uani 1 1 d . . . . .
H17A H 0.6303 0.6204 0.5071 0.161 Uiso 1 1 calc R . . . .
H17B H 0.6410 0.6073 0.6063 0.161 Uiso 1 1 calc R . . . .
C18 C 0.5738(6) 0.5427(6) 0.5492(10) 0.192(7) Uani 1 1 d . . . . .
H18A H 0.5628 0.5358 0.4865 0.288 Uiso 1 1 calc GR . . . .
H18B H 0.5387 0.5286 0.5856 0.288 Uiso 1 1 calc GR . . . .
H18C H 0.5943 0.5217 0.5653 0.288 Uiso 1 1 calc GR . . . .


_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 N1 2.138(6) 2_665 ?
Fe1 N1 2.139(6) 15 ?
Fe1 N1 2.138(6) 13_565 ?
Fe1 N1 2.138(6) 14_455 ?
Fe1 N1 2.138(6) . ?
Fe1 N1 2.139(6) 3_565 ?
Fe2 N2 2.141(6) . ?
Fe2 N2 2.141(5) 2_665 ?
Fe2 N2 2.141(5) 3_565 ?
Fe2 N4 2.112(7) 3_565 ?
Fe2 N4 2.112(7) 2_665 ?
Fe2 N4 2.112(7) . ?
S1 C13 1.745(7) . ?
S1 C17 1.809(11) . ?
N1 N2 1.393(7) . ?
N1 C1 1.307(8) . ?
N2 C2 1.303(8) . ?
N3 C1 1.361(8) . ?
N3 C2 1.329(8) . ?
N3 C3 1.461(9) . ?
N4 C10 1.146(9) . ?
N5 C12 1.133(10) . ?
N6 C15 1.143(10) . ?
N7 C16 1.151(12) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.493(11) . ?
C4 C5 1.361(12) . ?
C4 C9 1.372(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.346(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.336(15) . ?
C7 H7 0.9300 . ?
C7 C8 1.356(15) . ?
C8 H8 0.9300 . ?
C8 C9 1.393(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.427(11) . ?
C11 C12 1.435(12) . ?
C11 C13 1.412(10) . ?
C13 C14 1.392(10) . ?
C14 C15 1.413(12) . ?
C14 C16 1.440(14) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.370(13) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
N1 Fe1 N1 180.0 2_665 14_455 ?
N1 Fe1 N1 90.7(2) 13_565 15 ?
N1 Fe1 N1 89.3(2) 13_565 3_565 ?
N1 Fe1 N1 90.7(2) 2_665 . ?
N1 Fe1 N1 89.3(2) 14_455 3_565 ?
N1 Fe1 N1 89.3(2) 14_455 . ?
N1 Fe1 N1 90.7(2) 14_455 15 ?
N1 Fe1 N1 89.3(2) 2_665 13_565 ?
N1 Fe1 N1 90.7(2) 2_665 3_565 ?
N1 Fe1 N1 90.7(2) 14_455 13_565 ?
N1 Fe1 N1 90.7(2) . 3_565 ?
N1 Fe1 N1 180.0 . 13_565 ?
N1 Fe1 N1 180.0 15 3_565 ?
N1 Fe1 N1 89.3(2) 2_665 15 ?
N1 Fe1 N1 89.3(2) . 15 ?
N2 Fe2 N2 90.2(2) 2_665 3_565 ?
N2 Fe2 N2 90.2(2) . 3_565 ?
N2 Fe2 N2 90.2(2) 2_665 . ?
N4 Fe2 N2 86.8(2) 2_665 2_665 ?
N4 Fe2 N2 176.9(2) 3_565 . ?
N4 Fe2 N2 86.8(2) 3_565 3_565 ?
N4 Fe2 N2 89.0(2) 3_565 2_665 ?
N4 Fe2 N2 86.8(2) . . ?
N4 Fe2 N2 176.9(2) . 2_665 ?
N4 Fe2 N2 89.0(2) . 3_565 ?
N4 Fe2 N2 89.0(2) 2_665 . ?
N4 Fe2 N2 176.9(2) 2_665 3_565 ?
N4 Fe2 N4 93.9(2) 2_665 3_565 ?
N4 Fe2 N4 93.9(2) 3_565 . ?
N4 Fe2 N4 93.9(2) 2_665 . ?
C13 S1 C17 110.0(5) . . ?
N2 N1 Fe1 124.5(5) . . ?
C1 N1 Fe1 128.4(5) . . ?
C1 N1 N2 106.9(6) . . ?
N1 N2 Fe2 125.3(5) . . ?
C2 N2 Fe2 129.0(5) . . ?
C2 N2 N1 105.5(5) . . ?
C1 N3 C3 127.2(7) . . ?
C2 N3 C1 104.1(7) . . ?
C2 N3 C3 128.6(7) . . ?
C10 N4 Fe2 172.5(6) . . ?
N1 C1 N3 110.6(7) . . ?
N1 C1 H1 124.7 . . ?
N3 C1 H1 124.7 . . ?
N2 C2 N3 112.8(7) . . ?
N2 C2 H2 123.6 . . ?
N3 C2 H2 123.6 . . ?
N3 C3 H3A 109.3 . . ?
N3 C3 H3B 109.3 . . ?
N3 C3 C4 111.8(7) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C5 C4 C3 122.3(9) . . ?
C5 C4 C9 117.4(10) . . ?
C9 C4 C3 120.3(11) . . ?
C4 C5 H5 118.1 . . ?
C6 C5 C4 123.8(11) . . ?
C6 C5 H5 118.1 . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 119.0(13) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0(14) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.1(13) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C8 118.6(11) . . ?
C4 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N4 C10 C11 178.6(8) . . ?
C10 C11 C12 115.7(7) . . ?
C13 C11 C10 122.3(7) . . ?
C13 C11 C12 121.6(8) . . ?
N5 C12 C11 176.6(10) . . ?
C11 C13 S1 114.0(6) . . ?
C14 C13 S1 121.1(6) . . ?
C14 C13 C11 124.7(7) . . ?
C13 C14 C15 125.2(8) . . ?
C13 C14 C16 121.6(8) . . ?
C15 C14 C16 113.2(7) . . ?
N6 C15 C14 176.2(10) . . ?
N7 C16 C14 179.3(15) . . ?
S1 C17 H17A 108.1 . . ?
S1 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?
C18 C17 S1 116.8(10) . . ?
C18 C17 H17A 108.1 . . ?
C18 C17 H17B 108.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
Fe1 N1 N2 Fe2 -2.1(7) . . . . ?
Fe1 N1 N2 C2 -177.2(5) . . . . ?
Fe1 N1 C1 N3 178.0(4) . . . . ?
Fe2 N2 C2 N3 -175.4(5) . . . . ?
S1 C13 C14 C15 169.8(7) . . . . ?
S1 C13 C14 C16 -11.2(12) . . . . ?
N1 N2 C2 N3 -0.6(8) . . . . ?
N2 N1 C1 N3 1.5(8) . . . . ?
N3 C3 C4 C5 -52.8(11) . . . . ?
N3 C3 C4 C9 129.4(9) . . . . ?
C1 N1 N2 Fe2 174.5(5) . . . . ?
C1 N1 N2 C2 -0.6(7) . . . . ?
C1 N3 C2 N2 1.5(9) . . . . ?
C1 N3 C3 C4 -56.8(11) . . . . ?
C2 N3 C1 N1 -1.8(9) . . . . ?
C2 N3 C3 C4 127.8(9) . . . . ?
C3 N3 C1 N1 -178.2(7) . . . . ?
C3 N3 C2 N2 177.7(7) . . . . ?
C3 C4 C5 C6 -178.2(10) . . . . ?
C3 C4 C9 C8 177.3(10) . . . . ?
C4 C5 C6 C7 1.4(19) . . . . ?
C5 C4 C9 C8 -0.6(15) . . . . ?
C5 C6 C7 C8 -2(2) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
C7 C8 C9 C4 1(2) . . . . ?
C9 C4 C5 C6 -0.3(15) . . . . ?
C10 C11 C13 S1 159.1(6) . . . . ?
C10 C11 C13 C14 -15.8(13) . . . . ?
C11 C13 C14 C15 -15.7(14) . . . . ?
C11 C13 C14 C16 163.3(8) . . . . ?
C12 C11 C13 S1 -12.8(10) . . . . ?
C12 C11 C13 C14 172.3(8) . . . . ?
C13 S1 C17 C18 -54.4(12) . . . . ?
C17 S1 C13 C11 142.8(7) . . . . ?
C17 S1 C13 C14 -42.1(9) . . . . ?
####################################################################### 
# 
# 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_305K
_database_code_depnum_ccdc_archive 'CCDC 1500732'
_audit_update_record             
;
2017-06-28 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_audit_creation_date             2017-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled Mar 28 2017 19:26:29 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C108 H84 Fe3 N42 S6'
_chemical_formula_sum            'C108 H84 Fe3 N42 S6'
_chemical_formula_weight         2330.08
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   25.543(4)
_cell_length_b                   25.543(4)
_cell_length_c                   14.731(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8323(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    800
_cell_measurement_temperature    305(2)
_cell_measurement_theta_max      18.23
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0932 before and 0.0562 after correction.
The Ratio of minimum to maximum transmission is 0.8623.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.2518
_diffrn_reflns_Laue_measured_fraction_full 0.900
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6203
_diffrn_reflns_point_group_measured_fraction_full 0.900
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.252
_diffrn_reflns_theta_min         2.801
_diffrn_ambient_temperature      305.11
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1110
_reflns_number_total             3019
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3019
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2417
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      0.931
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0735P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1923
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Fe1 Fe 0.3333 0.6667 0.1667 0.0400(7) Uani 1 6 d S T P . .
Fe2 Fe 0.3333 0.6667 0.41614(11) 0.0412(6) Uani 1 3 d S T P . .
S1 S 0.57091(11) 0.64376(12) 0.60824(16) 0.0821(8) Uani 1 1 d . . . . .
N1 N 0.4031(3) 0.7175(3) 0.2447(3) 0.0399(15) Uani 1 1 d . . . . .
N2 N 0.4040(3) 0.7180(2) 0.3396(3) 0.0383(15) Uani 1 1 d . . . . .
N3 N 0.4931(3) 0.7860(3) 0.2921(4) 0.0474(16) Uani 1 1 d . . . . .
N4 N 0.3856(3) 0.6484(3) 0.4890(4) 0.0458(17) Uani 1 1 d . . . . .
N5 N 0.4478(3) 0.6192(4) 0.7482(5) 0.090(3) Uani 1 1 d . . . . .
N6 N 0.4373(4) 0.5973(4) 0.3214(5) 0.098(3) Uani 1 1 d . . . . .
N7 N 0.6252(4) 0.6640(4) 0.3699(6) 0.113(3) Uani 1 1 d . . . . .
C1 C 0.4568(4) 0.7594(3) 0.2198(5) 0.047(2) Uani 1 1 d . . . . .
H1 H 0.4688 0.7698 0.1597 0.057 Uiso 1 1 calc R . . . .
C2 C 0.4580(4) 0.7591(3) 0.3639(5) 0.049(2) Uani 1 1 d . . . . .
H2 H 0.4707 0.7685 0.4239 0.059 Uiso 1 1 calc R . . . .
C3 C 0.5556(4) 0.8368(4) 0.2930(5) 0.071(3) Uani 1 1 d . . . . .
H3A H 0.5696 0.8460 0.3553 0.085 Uiso 1 1 calc R . . . .
H3B H 0.5565 0.8722 0.2674 0.085 Uiso 1 1 calc R . . . .
C4 C 0.5978(4) 0.8233(4) 0.2399(5) 0.063(2) Uani 1 1 d . . . . .
C5 C 0.5990(4) 0.7710(5) 0.2529(6) 0.091(3) Uani 1 1 d . . . . .
H5 H 0.5719 0.7421 0.2932 0.109 Uiso 1 1 calc R . . . .
C6 C 0.6400(5) 0.7606(6) 0.2068(8) 0.111(4) Uani 1 1 d . . . . .
H6 H 0.6397 0.7243 0.2153 0.133 Uiso 1 1 calc R . . . .
C7 C 0.6799(6) 0.8017(7) 0.1505(8) 0.123(4) Uani 1 1 d . . . . .
H7 H 0.7083 0.7949 0.1212 0.148 Uiso 1 1 calc R . . . .
C8 C 0.6791(6) 0.8539(6) 0.1360(9) 0.133(5) Uani 1 1 d . . . . .
H8 H 0.7065 0.8823 0.0954 0.159 Uiso 1 1 calc R . . . .
C9 C 0.6377(5) 0.8659(4) 0.1812(7) 0.098(3) Uani 1 1 d . . . . .
H9 H 0.6375 0.9017 0.1713 0.117 Uiso 1 1 calc R . . . .
C10 C 0.4188(4) 0.6391(3) 0.5272(5) 0.051(2) Uani 1 1 d . . . . .
C11 C 0.4620(4) 0.6297(3) 0.5751(5) 0.050(2) Uani 1 1 d . . . . .
C12 C 0.4550(4) 0.6239(4) 0.6715(6) 0.063(2) Uani 1 1 d . . . . .
C13 C 0.5126(3) 0.6319(3) 0.5338(5) 0.051(2) Uani 1 1 d . . . . .
C14 C 0.5215(4) 0.6315(4) 0.4401(5) 0.061(2) Uani 1 1 d . . . . .
C15 C 0.4741(4) 0.6127(4) 0.3750(6) 0.068(3) Uani 1 1 d . . . . .
C16 C 0.5784(5) 0.6484(4) 0.4002(7) 0.080(3) Uani 1 1 d . . . . .
C17 C 0.6049(6) 0.5999(7) 0.5704(9) 0.146(5) Uani 1 1 d . . . . .
H17A H 0.6256 0.6175 0.5137 0.175 Uiso 1 1 calc R . . . .
H17B H 0.6358 0.6061 0.6144 0.175 Uiso 1 1 calc R . . . .
C18 C 0.5715(8) 0.5414(6) 0.5574(11) 0.209(9) Uani 1 1 d . . . . .
H18A H 0.5439 0.5338 0.5083 0.314 Uiso 1 1 calc GR . . . .
H18B H 0.5491 0.5226 0.6117 0.314 Uiso 1 1 calc GR . . . .
H18C H 0.5971 0.5250 0.5427 0.314 Uiso 1 1 calc GR . . . .


_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 N1 1.966(5) 2_665 ?
Fe1 N1 1.966(5) 14_455 ?
Fe1 N1 1.966(5) 13_565 ?
Fe1 N1 1.966(5) . ?
Fe1 N1 1.967(5) 15 ?
Fe1 N1 1.966(5) 3_565 ?
Fe2 N2 1.970(5) . ?
Fe2 N2 1.970(5) 2_665 ?
Fe2 N2 1.970(5) 3_565 ?
Fe2 N4 1.942(6) 3_565 ?
Fe2 N4 1.942(6) 2_665 ?
Fe2 N4 1.942(6) . ?
S1 C13 1.750(7) . ?
S1 C17 1.815(12) . ?
N1 N2 1.399(6) . ?
N1 C1 1.302(8) . ?
N2 C2 1.298(8) . ?
N3 C1 1.352(8) . ?
N3 C2 1.334(8) . ?
N3 C3 1.469(9) . ?
N4 C10 1.137(9) . ?
N5 C12 1.143(9) . ?
N6 C15 1.136(10) . ?
N7 C16 1.144(10) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.505(11) . ?
C4 C5 1.364(11) . ?
C4 C9 1.364(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.326(14) . ?
C7 H7 0.9300 . ?
C7 C8 1.362(15) . ?
C8 H8 0.9300 . ?
C8 C9 1.407(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.429(11) . ?
C11 C12 1.429(11) . ?
C11 C13 1.404(9) . ?
C13 C14 1.400(9) . ?
C14 C15 1.426(12) . ?
C14 C16 1.421(13) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.313(14) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
N1 Fe1 N1 89.3(2) 2_665 . ?
N1 Fe1 N1 89.3(2) 13_565 14_455 ?
N1 Fe1 N1 90.7(2) 13_565 3_565 ?
N1 Fe1 N1 90.7(2) 2_665 15 ?
N1 Fe1 N1 89.3(2) . 3_565 ?
N1 Fe1 N1 90.7(2) . 15 ?
N1 Fe1 N1 90.7(2) . 14_455 ?
N1 Fe1 N1 90.7(2) 2_665 13_565 ?
N1 Fe1 N1 89.3(2) 2_665 3_565 ?
N1 Fe1 N1 180.0 . 13_565 ?
N1 Fe1 N1 180.0 15 3_565 ?
N1 Fe1 N1 89.3(2) 15 13_565 ?
N1 Fe1 N1 90.7(2) 14_455 3_565 ?
N1 Fe1 N1 180.0(2) 2_665 14_455 ?
N1 Fe1 N1 89.3(2) 15 14_455 ?
N2 Fe2 N2 90.5(2) 2_665 3_565 ?
N2 Fe2 N2 90.5(2) . 3_565 ?
N2 Fe2 N2 90.5(2) 2_665 . ?
N4 Fe2 N2 88.0(2) 2_665 2_665 ?
N4 Fe2 N2 178.4(2) 3_565 . ?
N4 Fe2 N2 88.0(2) 3_565 3_565 ?
N4 Fe2 N2 89.1(2) 3_565 2_665 ?
N4 Fe2 N2 88.0(2) . . ?
N4 Fe2 N2 178.4(2) . 2_665 ?
N4 Fe2 N2 89.1(2) . 3_565 ?
N4 Fe2 N2 89.1(2) 2_665 . ?
N4 Fe2 N2 178.4(2) 2_665 3_565 ?
N4 Fe2 N4 92.4(2) 2_665 3_565 ?
N4 Fe2 N4 92.4(2) 3_565 . ?
N4 Fe2 N4 92.4(2) 2_665 . ?
C13 S1 C17 109.2(5) . . ?
N2 N1 Fe1 126.6(4) . . ?
C1 N1 Fe1 127.8(4) . . ?
C1 N1 N2 105.5(5) . . ?
N1 N2 Fe2 124.1(4) . . ?
C2 N2 Fe2 129.0(5) . . ?
C2 N2 N1 106.8(5) . . ?
C1 N3 C3 128.3(7) . . ?
C2 N3 C1 104.5(6) . . ?
C2 N3 C3 127.0(6) . . ?
C10 N4 Fe2 175.6(6) . . ?
N1 C1 N3 111.6(6) . . ?
N1 C1 H1 124.2 . . ?
N3 C1 H1 124.2 . . ?
N2 C2 N3 111.5(6) . . ?
N2 C2 H2 124.2 . . ?
N3 C2 H2 124.2 . . ?
N3 C3 H3A 109.1 . . ?
N3 C3 H3B 109.1 . . ?
N3 C3 C4 112.3(6) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C5 C4 C3 121.4(8) . . ?
C9 C4 C3 118.7(10) . . ?
C9 C4 C5 119.8(9) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(10) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(12) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.5(13) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.3(11) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C8 118.0(10) . . ?
C4 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
N4 C10 C11 177.9(9) . . ?
C10 C11 C12 116.2(7) . . ?
C13 C11 C10 123.6(6) . . ?
C13 C11 C12 119.9(7) . . ?
N5 C12 C11 177.8(9) . . ?
C11 C13 S1 115.0(5) . . ?
C14 C13 S1 119.5(6) . . ?
C14 C13 C11 125.2(7) . . ?
C13 C14 C15 123.5(8) . . ?
C13 C14 C16 123.4(8) . . ?
C16 C14 C15 113.1(7) . . ?
N6 C15 C14 177.9(9) . . ?
N7 C16 C14 177.5(11) . . ?
S1 C17 H17A 107.2 . . ?
S1 C17 H17B 107.2 . . ?
H17A C17 H17B 106.8 . . ?
C18 C17 S1 120.6(13) . . ?
C18 C17 H17A 107.2 . . ?
C18 C17 H17B 107.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
Fe1 N1 N2 Fe2 -0.5(7) . . . . ?
Fe1 N1 N2 C2 -178.1(5) . . . . ?
Fe1 N1 C1 N3 178.7(4) . . . . ?
Fe2 N2 C2 N3 -177.4(4) . . . . ?
S1 C13 C14 C15 169.6(7) . . . . ?
S1 C13 C14 C16 -9.0(11) . . . . ?
N1 N2 C2 N3 0.1(8) . . . . ?
N2 N1 C1 N3 1.6(7) . . . . ?
N3 C3 C4 C5 -49.3(10) . . . . ?
N3 C3 C4 C9 134.0(8) . . . . ?
C1 N1 N2 Fe2 176.6(4) . . . . ?
C1 N1 N2 C2 -1.0(7) . . . . ?
C1 N3 C2 N2 0.9(8) . . . . ?
C1 N3 C3 C4 -59.4(10) . . . . ?
C2 N3 C1 N1 -1.6(8) . . . . ?
C2 N3 C3 C4 126.3(8) . . . . ?
C3 N3 C1 N1 -176.9(7) . . . . ?
C3 N3 C2 N2 176.2(7) . . . . ?
C3 C4 C5 C6 -176.9(8) . . . . ?
C3 C4 C9 C8 176.5(9) . . . . ?
C4 C5 C6 C7 1.5(17) . . . . ?
C5 C4 C9 C8 -0.2(15) . . . . ?
C5 C6 C7 C8 -2(2) . . . . ?
C6 C7 C8 C9 2(2) . . . . ?
C7 C8 C9 C4 -0.4(19) . . . . ?
C9 C4 C5 C6 -0.3(14) . . . . ?
C10 C11 C13 S1 160.0(6) . . . . ?
C10 C11 C13 C14 -13.3(13) . . . . ?
C11 C13 C14 C15 -17.4(13) . . . . ?
C11 C13 C14 C16 164.0(8) . . . . ?
C12 C11 C13 S1 -13.4(10) . . . . ?
C12 C11 C13 C14 173.3(8) . . . . ?
C13 S1 C17 C18 -54.8(15) . . . . ?
C17 S1 C13 C11 143.1(7) . . . . ?
C17 S1 C13 C14 -43.2(8) . . . . ?
####################################################################### 
# 
# 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_290K
_database_code_depnum_ccdc_archive 'CCDC 1500729'
_audit_update_record             
;
2017-06-28 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_audit_creation_date             2017-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled Mar 28 2017 19:26:29 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C108 H84 Fe3 N42 S6'
_chemical_formula_sum            'C108 H84 Fe3 N42 S6'
_chemical_formula_weight         2330.08
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   25.500(4)
_cell_length_b                   25.500(4)
_cell_length_c                   14.736(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8298(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    833
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      19.56
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0892 before and 0.0553 after correction.
The Ratio of minimum to maximum transmission is 0.8489.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_unetI/netI     0.2422
_diffrn_reflns_Laue_measured_fraction_full 0.829
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6207
_diffrn_reflns_point_group_measured_fraction_full 0.829
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.251
_diffrn_reflns_theta_min         2.805
_diffrn_ambient_temperature      290.21
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.829
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1116
_reflns_number_total             3011
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3011
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2371
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      0.935
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0836P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.2034
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Fe1 Fe 0.3333 0.6667 0.1667 0.0386(7) Uani 1 6 d S T P . .
Fe2 Fe 0.3333 0.6667 0.41519(11) 0.0393(6) Uani 1 3 d S T P . .
S1 S 0.57109(11) 0.64407(12) 0.60833(16) 0.0762(8) Uani 1 1 d . . . . .
N1 N 0.4030(3) 0.7176(3) 0.2445(3) 0.0387(15) Uani 1 1 d . . . . .
N2 N 0.4039(3) 0.7181(2) 0.3395(3) 0.0369(15) Uani 1 1 d . . . . .
N3 N 0.4935(3) 0.7865(3) 0.2921(4) 0.0481(17) Uani 1 1 d . . . . .
N4 N 0.3854(3) 0.6489(3) 0.4885(4) 0.0416(16) Uani 1 1 d . . . . .
N5 N 0.4477(3) 0.6195(4) 0.7476(5) 0.084(2) Uani 1 1 d . . . . .
N6 N 0.4371(4) 0.5972(4) 0.3204(5) 0.090(3) Uani 1 1 d . . . . .
N7 N 0.6258(4) 0.6638(4) 0.3703(6) 0.109(3) Uani 1 1 d . . . . .
C1 C 0.4570(4) 0.7596(4) 0.2196(5) 0.045(2) Uani 1 1 d . . . . .
H1 H 0.4690 0.7699 0.1595 0.054 Uiso 1 1 calc R . . . .
C2 C 0.4579(4) 0.7594(4) 0.3640(5) 0.049(2) Uani 1 1 d . . . . .
H2 H 0.4703 0.7689 0.4240 0.059 Uiso 1 1 calc R . . . .
C3 C 0.5558(4) 0.8370(4) 0.2924(6) 0.066(2) Uani 1 1 d . . . . .
H3A H 0.5698 0.8468 0.3546 0.079 Uiso 1 1 calc R . . . .
H3B H 0.5568 0.8723 0.2659 0.079 Uiso 1 1 calc R . . . .
C4 C 0.5980(4) 0.8229(5) 0.2405(5) 0.060(2) Uani 1 1 d . . . . .
C5 C 0.5994(4) 0.7709(5) 0.2523(6) 0.086(3) Uani 1 1 d . . . . .
H5 H 0.5717 0.7416 0.2916 0.103 Uiso 1 1 calc R . . . .
C6 C 0.6410(5) 0.7603(6) 0.2075(8) 0.107(4) Uani 1 1 d . . . . .
H6 H 0.6417 0.7247 0.2179 0.128 Uiso 1 1 calc R . . . .
C7 C 0.6797(5) 0.8010(7) 0.1502(8) 0.111(4) Uani 1 1 d . . . . .
H7 H 0.7073 0.7936 0.1195 0.133 Uiso 1 1 calc R . . . .
C8 C 0.6797(6) 0.8535(6) 0.1356(9) 0.127(5) Uani 1 1 d . . . . .
H8 H 0.7072 0.8819 0.0950 0.152 Uiso 1 1 calc R . . . .
C9 C 0.6380(5) 0.8657(4) 0.1815(7) 0.094(3) Uani 1 1 d . . . . .
H9 H 0.6378 0.9017 0.1719 0.113 Uiso 1 1 calc R . . . .
C10 C 0.4188(4) 0.6392(3) 0.5267(5) 0.046(2) Uani 1 1 d . . . . .
C11 C 0.4619(4) 0.6296(3) 0.5749(5) 0.048(2) Uani 1 1 d . . . . .
C12 C 0.4546(4) 0.6237(4) 0.6713(6) 0.059(2) Uani 1 1 d . . . . .
C13 C 0.5131(3) 0.6323(3) 0.5337(5) 0.048(2) Uani 1 1 d . . . . .
C14 C 0.5211(4) 0.6308(4) 0.4396(5) 0.061(2) Uani 1 1 d . . . . .
C15 C 0.4742(4) 0.6128(4) 0.3744(6) 0.065(3) Uani 1 1 d . . . . .
C16 C 0.5787(5) 0.6486(4) 0.4007(6) 0.075(3) Uani 1 1 d . . . . .
C17 C 0.6051(6) 0.6007(7) 0.5708(9) 0.135(5) Uani 1 1 d . . . . .
H17A H 0.6255 0.6181 0.5140 0.162 Uiso 1 1 calc R . . . .
H17B H 0.6362 0.6071 0.6146 0.162 Uiso 1 1 calc R . . . .
C18 C 0.5712(8) 0.5412(6) 0.5582(11) 0.195(8) Uani 1 1 d . . . . .
H18A H 0.5447 0.5335 0.5073 0.292 Uiso 1 1 calc GR . . . .
H18B H 0.5474 0.5229 0.6116 0.292 Uiso 1 1 calc GR . . . .
H18C H 0.5968 0.5244 0.5465 0.292 Uiso 1 1 calc GR . . . .


_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 N1 1.963(6) 2_665 ?
Fe1 N1 1.963(6) 13_565 ?
Fe1 N1 1.963(6) 15 ?
Fe1 N1 1.962(6) 14_455 ?
Fe1 N1 1.963(6) . ?
Fe1 N1 1.963(6) 3_565 ?
Fe2 N2 1.960(5) . ?
Fe2 N2 1.960(5) 2_665 ?
Fe2 N2 1.960(5) 3_565 ?
Fe2 N4 1.934(6) 3_565 ?
Fe2 N4 1.935(6) . ?
Fe2 N4 1.934(6) 2_665 ?
S1 C13 1.745(7) . ?
S1 C17 1.800(12) . ?
N1 N2 1.400(7) . ?
N1 C1 1.306(8) . ?
N2 C2 1.297(8) . ?
N3 C1 1.356(8) . ?
N3 C2 1.340(8) . ?
N3 C3 1.463(9) . ?
N4 C10 1.144(9) . ?
N5 C12 1.136(9) . ?
N6 C15 1.146(10) . ?
N7 C16 1.153(10) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.503(11) . ?
C4 C5 1.355(12) . ?
C4 C9 1.368(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.319(14) . ?
C7 H7 0.9300 . ?
C7 C8 1.358(15) . ?
C8 H8 0.9300 . ?
C8 C9 1.420(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.430(11) . ?
C11 C12 1.430(11) . ?
C11 C13 1.408(10) . ?
C13 C14 1.405(10) . ?
C14 C15 1.420(12) . ?
C14 C16 1.422(13) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.330(15) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
N1 Fe1 N1 90.7(2) 2_665 15 ?
N1 Fe1 N1 89.3(2) 2_665 3_565 ?
N1 Fe1 N1 180.0(2) 2_665 14_455 ?
N1 Fe1 N1 90.7(2) . 14_455 ?
N1 Fe1 N1 90.7(2) 13_565 3_565 ?
N1 Fe1 N1 89.3(2) . 3_565 ?
N1 Fe1 N1 89.3(2) 2_665 . ?
N1 Fe1 N1 90.7(2) 2_665 13_565 ?
N1 Fe1 N1 90.7(2) 15 . ?
N1 Fe1 N1 180.0 15 3_565 ?
N1 Fe1 N1 180.0 13_565 . ?
N1 Fe1 N1 89.3(2) 15 13_565 ?
N1 Fe1 N1 89.3(2) 13_565 14_455 ?
N1 Fe1 N1 89.3(2) 15 14_455 ?
N1 Fe1 N1 90.7(2) 14_455 3_565 ?
N2 Fe2 N2 90.8(2) 2_665 3_565 ?
N2 Fe2 N2 90.8(2) . 3_565 ?
N2 Fe2 N2 90.8(2) 2_665 . ?
N4 Fe2 N2 89.3(2) 3_565 2_665 ?
N4 Fe2 N2 178.9(2) 2_665 3_565 ?
N4 Fe2 N2 89.3(2) . 3_565 ?
N4 Fe2 N2 88.0(2) . . ?
N4 Fe2 N2 88.0(2) 2_665 2_665 ?
N4 Fe2 N2 89.3(2) 2_665 . ?
N4 Fe2 N2 178.9(2) 3_565 . ?
N4 Fe2 N2 88.0(2) 3_565 3_565 ?
N4 Fe2 N2 178.9(2) . 2_665 ?
N4 Fe2 N4 91.9(2) 2_665 3_565 ?
N4 Fe2 N4 91.9(2) 2_665 . ?
N4 Fe2 N4 91.9(2) 3_565 . ?
C13 S1 C17 109.2(5) . . ?
N2 N1 Fe1 126.5(4) . . ?
C1 N1 Fe1 127.9(5) . . ?
C1 N1 N2 105.5(5) . . ?
N1 N2 Fe2 123.9(4) . . ?
C2 N2 Fe2 129.1(5) . . ?
C2 N2 N1 107.0(5) . . ?
C1 N3 C3 128.0(7) . . ?
C2 N3 C1 104.3(6) . . ?
C2 N3 C3 127.6(6) . . ?
C10 N4 Fe2 175.2(6) . . ?
N1 C1 N3 111.6(6) . . ?
N1 C1 H1 124.2 . . ?
N3 C1 H1 124.2 . . ?
N2 C2 N3 111.6(6) . . ?
N2 C2 H2 124.2 . . ?
N3 C2 H2 124.2 . . ?
N3 C3 H3A 109.1 . . ?
N3 C3 H3B 109.1 . . ?
N3 C3 C4 112.4(7) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C5 C4 C3 122.7(8) . . ?
C5 C4 C9 119.2(9) . . ?
C9 C4 C3 118.0(10) . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(10) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.7(12) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.5(12) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.7(11) . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C8 118.0(10) . . ?
C4 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
N4 C10 C11 177.8(9) . . ?
C12 C11 C10 116.1(7) . . ?
C13 C11 C10 123.3(6) . . ?
C13 C11 C12 120.2(7) . . ?
N5 C12 C11 178.3(9) . . ?
C11 C13 S1 114.9(5) . . ?
C14 C13 S1 120.2(6) . . ?
C14 C13 C11 124.7(7) . . ?
C13 C14 C15 124.4(8) . . ?
C13 C14 C16 122.0(8) . . ?
C15 C14 C16 113.6(7) . . ?
N6 C15 C14 177.7(9) . . ?
N7 C16 C14 178.8(12) . . ?
S1 C17 H17A 107.2 . . ?
S1 C17 H17B 107.2 . . ?
H17A C17 H17B 106.9 . . ?
C18 C17 S1 120.3(12) . . ?
C18 C17 H17A 107.2 . . ?
C18 C17 H17B 107.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
Fe1 N1 N2 Fe2 -0.4(7) . . . . ?
Fe1 N1 N2 C2 -177.9(5) . . . . ?
Fe1 N1 C1 N3 178.6(4) . . . . ?
Fe2 N2 C2 N3 -177.7(4) . . . . ?
S1 C13 C14 C15 170.2(7) . . . . ?
S1 C13 C14 C16 -10.8(11) . . . . ?
N1 N2 C2 N3 -0.3(8) . . . . ?
N2 N1 C1 N3 1.5(8) . . . . ?
N3 C3 C4 C5 -48.2(10) . . . . ?
N3 C3 C4 C9 134.3(8) . . . . ?
C1 N1 N2 Fe2 176.8(5) . . . . ?
C1 N1 N2 C2 -0.7(7) . . . . ?
C1 N3 C2 N2 1.1(8) . . . . ?
C1 N3 C3 C4 -59.9(10) . . . . ?
C2 N3 C1 N1 -1.6(8) . . . . ?
C2 N3 C3 C4 125.7(8) . . . . ?
C3 N3 C1 N1 -177.1(7) . . . . ?
C3 N3 C2 N2 176.6(7) . . . . ?
C3 C4 C5 C6 -176.3(8) . . . . ?
C3 C4 C9 C8 177.2(9) . . . . ?
C4 C5 C6 C7 -1.5(17) . . . . ?
C5 C4 C9 C8 -0.4(15) . . . . ?
C5 C6 C7 C8 0.9(19) . . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C7 C8 C9 C4 -0.1(19) . . . . ?
C9 C4 C5 C6 1.2(14) . . . . ?
C10 C11 C13 S1 159.8(6) . . . . ?
C10 C11 C13 C14 -15.3(12) . . . . ?
C11 C13 C14 C15 -15.0(13) . . . . ?
C11 C13 C14 C16 164.1(8) . . . . ?
C12 C11 C13 S1 -12.8(10) . . . . ?
C12 C11 C13 C14 172.1(8) . . . . ?
C13 S1 C17 C18 -55.4(14) . . . . ?
C17 S1 C13 C11 142.7(7) . . . . ?
C17 S1 C13 C14 -41.9(8) . . . . ?
####################################################################### 
# 
# 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_tbn-tcnset-250k
_database_code_depnum_ccdc_archive 'CCDC 1547824'
_audit_update_record             
;
2017-06-28 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_audit_creation_date             2017-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled Mar 28 2017 19:26:29 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        NP53E3
_chemical_formula_moiety         'C108 H84 Fe3 N42 S6'
_chemical_formula_sum            'C108 H84 Fe3 N42 S6'
_chemical_formula_weight         2330.08
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   25.3984(13)
_cell_length_b                   25.3984(13)
_cell_length_c                   14.7341(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8231.3(11)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    250
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.7435
_exptl_absorpt_correction_T_min  0.7067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0661 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.9505.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            102008
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         3.208
_diffrn_ambient_temperature      250.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3574
_reflns_number_total             4188
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         4188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²+1.8547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0853
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.1766(8)
 0.8234(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C17(H17A,H17B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
3.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Fe1 Fe 0.3333 0.6667 0.1667 0.02096(13) Uani 1 6 d S T P . .
Fe2 Fe 0.3333 0.6667 0.41492(2) 0.02209(11) Uani 1 3 d S T P . .
S1 S 0.57222(3) 0.64487(3) 0.60869(4) 0.04812(16) Uani 1 1 d . . . . .
N1 N 0.40400(7) 0.71894(7) 0.24445(9) 0.0237(3) Uani 1 1 d . . . . .
N2 N 0.40369(7) 0.71815(7) 0.33841(9) 0.0245(3) Uani 1 1 d . . . . .
N3 N 0.49359(7) 0.78751(8) 0.29300(10) 0.0319(4) Uani 1 1 d . . . . .
N4 N 0.38561(7) 0.64864(7) 0.48874(9) 0.0282(3) Uani 1 1 d . . . . .
N5 N 0.44805(11) 0.62038(12) 0.74742(12) 0.0599(6) Uani 1 1 d . . . . .
N6 N 0.43785(11) 0.59756(13) 0.32007(13) 0.0657(7) Uani 1 1 d . . . . .
N7 N 0.62684(13) 0.66442(14) 0.37026(19) 0.0778(8) Uani 1 1 d . . . . .
C1 C 0.45840(9) 0.76081(9) 0.21947(12) 0.0288(4) Uani 1 1 d . . . . .
H1 H 0.4713 0.7709 0.1590 0.035 Uiso 1 1 calc R . . . .
C2 C 0.45766(9) 0.75963(9) 0.36541(12) 0.0297(4) Uani 1 1 d . . . . .
H2 H 0.4698 0.7688 0.4264 0.036 Uiso 1 1 calc R . . . .
C3 C 0.55673(10) 0.83849(10) 0.29302(15) 0.0429(5) Uani 1 1 d . . . . .
H3A H 0.5711 0.8483 0.3558 0.052 Uiso 1 1 calc R . . . .
H3B H 0.5577 0.8744 0.2666 0.052 Uiso 1 1 calc R . . . .
C4 C 0.59874(9) 0.82455(11) 0.24067(14) 0.0420(5) Uani 1 1 d . . . . .
C5 C 0.59991(14) 0.77163(15) 0.2544(2) 0.0640(8) Uani 1 1 d . . . . .
H5 H 0.5722 0.7425 0.2952 0.077 Uiso 1 1 calc R . . . .
C6 C 0.64096(15) 0.76061(18) 0.2097(2) 0.0767(9) Uani 1 1 d . . . . .
H6 H 0.6410 0.7241 0.2200 0.092 Uiso 1 1 calc R . . . .
C7 C 0.68135(15) 0.80216(19) 0.1506(2) 0.0796(10) Uani 1 1 d . . . . .
H7 H 0.7102 0.7951 0.1214 0.096 Uiso 1 1 calc R . . . .
C8 C 0.67990(16) 0.85379(18) 0.1341(3) 0.0922(12) Uani 1 1 d . . . . .
H8 H 0.7070 0.8820 0.0917 0.111 Uiso 1 1 calc R . . . .
C9 C 0.63892(14) 0.86562(14) 0.1790(2) 0.0695(8) Uani 1 1 d . . . . .
H9 H 0.6386 0.9018 0.1672 0.083 Uiso 1 1 calc R . . . .
C10 C 0.41975(9) 0.63953(9) 0.52685(12) 0.0302(4) Uani 1 1 d . . . . .
C11 C 0.46252(10) 0.62982(10) 0.57474(12) 0.0338(4) Uani 1 1 d . . . . .
C12 C 0.45478(10) 0.62418(11) 0.67089(14) 0.0411(5) Uani 1 1 d . . . . .
C13 C 0.51364(10) 0.63295(10) 0.53345(13) 0.0350(4) Uani 1 1 d . . . . .
C14 C 0.52220(11) 0.63166(11) 0.43942(14) 0.0413(5) Uani 1 1 d . . . . .
C15 C 0.47460(12) 0.61296(12) 0.37478(14) 0.0466(6) Uani 1 1 d . . . . .
C16 C 0.58005(13) 0.64945(13) 0.40144(16) 0.0526(6) Uani 1 1 d . . . . .
C17 C 0.60694(19) 0.60218(18) 0.5721(3) 0.0887(11) Uani 1 1 d . . . . .
H17A H 0.6295 0.6209 0.5162 0.106 Uiso 1 1 calc R . . . .
H17B H 0.6368 0.6069 0.6182 0.106 Uiso 1 1 calc R . . . .
C18 C 0.5703(3) 0.5413(2) 0.5560(4) 0.156(3) Uani 1 1 d . . . . .
H18A H 0.5949 0.5219 0.5531 0.234 Uiso 1 1 calc GR . . . .
H18B H 0.5491 0.5355 0.4989 0.234 Uiso 1 1 calc GR . . . .
H18C H 0.5409 0.5232 0.6048 0.234 Uiso 1 1 calc GR . . . .


_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 N1 1.9785(14) 2_665 ?
Fe1 N1 1.9785(14) 13_565 ?
Fe1 N1 1.9786(14) 15 ?
Fe1 N1 1.9784(14) 14_455 ?
Fe1 N1 1.9785(14) . ?
Fe1 N1 1.9785(14) 3_565 ?
Fe2 N2 1.9589(15) 3_565 ?
Fe2 N2 1.9589(15) 2_665 ?
Fe2 N2 1.9589(15) . ?
Fe2 N4 1.9398(16) 3_565 ?
Fe2 N4 1.9398(16) . ?
Fe2 N4 1.9398(16) 2_665 ?
S1 C13 1.756(2) . ?
S1 C17 1.789(3) . ?
N1 N2 1.3846(18) . ?
N1 C1 1.306(2) . ?
N2 C2 1.305(2) . ?
N3 C1 1.351(2) . ?
N3 C2 1.351(2) . ?
N3 C3 1.474(3) . ?
N4 C10 1.150(2) . ?
N5 C12 1.137(3) . ?
N6 C15 1.144(3) . ?
N7 C16 1.147(3) . ?
C1 H1 0.9400 . ?
C2 H2 0.9400 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C4 1.496(3) . ?
C4 C5 1.374(4) . ?
C4 C9 1.375(3) . ?
C5 H5 0.9400 . ?
C5 C6 1.376(4) . ?
C6 H6 0.9400 . ?
C6 C7 1.356(5) . ?
C7 H7 0.9400 . ?
C7 C8 1.352(5) . ?
C8 H8 0.9400 . ?
C8 C9 1.387(5) . ?
C9 H9 0.9400 . ?
C10 C11 1.417(3) . ?
C11 C12 1.428(3) . ?
C11 C13 1.400(3) . ?
C13 C14 1.405(3) . ?
C14 C15 1.421(3) . ?
C14 C16 1.419(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 C18 1.370(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?

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
N1 Fe1 N1 90.18(5) 2_665 15 ?
N1 Fe1 N1 89.82(5) 2_665 3_565 ?
N1 Fe1 N1 180.00(6) 2_665 14_455 ?
N1 Fe1 N1 90.18(5) . 14_455 ?
N1 Fe1 N1 90.19(5) 13_565 3_565 ?
N1 Fe1 N1 89.81(5) . 3_565 ?
N1 Fe1 N1 89.82(5) 2_665 . ?
N1 Fe1 N1 90.18(5) 2_665 13_565 ?
N1 Fe1 N1 90.19(5) 15 . ?
N1 Fe1 N1 180.0 15 3_565 ?
N1 Fe1 N1 180.0 13_565 . ?
N1 Fe1 N1 89.81(5) 15 13_565 ?
N1 Fe1 N1 89.82(5) 13_565 14_455 ?
N1 Fe1 N1 89.82(5) 15 14_455 ?
N1 Fe1 N1 90.19(5) 14_455 3_565 ?
N2 Fe2 N2 90.18(6) 2_665 . ?
N2 Fe2 N2 90.18(6) 3_565 . ?
N2 Fe2 N2 90.18(6) 2_665 3_565 ?
N4 Fe2 N2 89.52(6) 3_565 2_665 ?
N4 Fe2 N2 89.52(6) 2_665 . ?
N4 Fe2 N2 88.66(6) . . ?
N4 Fe2 N2 89.52(6) . 3_565 ?
N4 Fe2 N2 88.66(6) 2_665 2_665 ?
N4 Fe2 N2 178.80(6) 2_665 3_565 ?
N4 Fe2 N2 88.66(6) 3_565 3_565 ?
N4 Fe2 N2 178.80(6) 3_565 . ?
N4 Fe2 N2 178.80(6) . 2_665 ?
N4 Fe2 N4 91.63(6) 2_665 3_565 ?
N4 Fe2 N4 91.63(6) 2_665 . ?
N4 Fe2 N4 91.63(6) 3_565 . ?
C13 S1 C17 109.72(14) . . ?
N2 N1 Fe1 124.94(11) . . ?
C1 N1 Fe1 128.21(11) . . ?
C1 N1 N2 106.83(14) . . ?
N1 N2 Fe2 125.58(11) . . ?
C2 N2 Fe2 127.08(12) . . ?
C2 N2 N1 107.28(14) . . ?
C1 N3 C3 126.66(17) . . ?
C2 N3 C1 105.44(16) . . ?
C2 N3 C3 127.83(17) . . ?
C10 N4 Fe2 174.60(15) . . ?
N1 C1 N3 110.34(15) . . ?
N1 C1 H1 124.8 . . ?
N3 C1 H1 124.8 . . ?
N2 C2 N3 110.12(16) . . ?
N2 C2 H2 124.9 . . ?
N3 C2 H2 124.9 . . ?
N3 C3 H3A 109.1 . . ?
N3 C3 H3B 109.1 . . ?
N3 C3 C4 112.56(18) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C5 C4 C3 121.5(2) . . ?
C5 C4 C9 118.0(3) . . ?
C9 C4 C3 120.5(3) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 120.2(3) . . ?
C4 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
N4 C10 C11 178.5(2) . . ?
C10 C11 C12 115.64(18) . . ?
C13 C11 C10 122.95(17) . . ?
C13 C11 C12 120.95(18) . . ?
N5 C12 C11 178.6(3) . . ?
C11 C13 S1 114.66(14) . . ?
C11 C13 C14 125.26(19) . . ?
C14 C13 S1 119.91(17) . . ?
C13 C14 C15 123.6(2) . . ?
C13 C14 C16 122.0(2) . . ?
C16 C14 C15 114.49(19) . . ?
N6 C15 C14 177.0(2) . . ?
N7 C16 C14 179.2(3) . . ?
S1 C17 H17A 107.7 . . ?
S1 C17 H17B 107.7 . . ?
H17A C17 H17B 107.1 . . ?
C18 C17 S1 118.3(4) . . ?
C18 C17 H17A 107.7 . . ?
C18 C17 H17B 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
C1 H1 N6 0.94 2.33 3.240(3) 163.0 15
C2 H2 N5 0.94 2.41 3.349(3) 174.2 15_556

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
Fe1 N1 N2 Fe2 -1.3(2) . . . . ?
Fe1 N1 N2 C2 -178.46(12) . . . . ?
Fe1 N1 C1 N3 178.53(13) . . . . ?
Fe2 N2 C2 N3 -177.40(13) . . . . ?
S1 C13 C14 C15 169.74(19) . . . . ?
S1 C13 C14 C16 -10.5(3) . . . . ?
N1 N2 C2 N3 -0.3(2) . . . . ?
N2 N1 C1 N3 -0.1(2) . . . . ?
N3 C3 C4 C5 -49.3(3) . . . . ?
N3 C3 C4 C9 132.8(2) . . . . ?
C1 N1 N2 Fe2 177.44(12) . . . . ?
C1 N1 N2 C2 0.3(2) . . . . ?
C1 N3 C2 N2 0.2(2) . . . . ?
C1 N3 C3 C4 -58.2(3) . . . . ?
C2 N3 C1 N1 0.0(2) . . . . ?
C2 N3 C3 C4 125.4(2) . . . . ?
C3 N3 C1 N1 -177.06(19) . . . . ?
C3 N3 C2 N2 177.19(19) . . . . ?
C3 C4 C5 C6 -176.4(3) . . . . ?
C3 C4 C9 C8 176.7(3) . . . . ?
C4 C5 C6 C7 0.0(5) . . . . ?
C5 C4 C9 C8 -1.3(5) . . . . ?
C5 C6 C7 C8 -1.9(6) . . . . ?
C6 C7 C8 C9 2.1(6) . . . . ?
C7 C8 C9 C4 -0.5(6) . . . . ?
C9 C4 C5 C6 1.6(5) . . . . ?
C10 C11 C13 S1 159.62(17) . . . . ?
C10 C11 C13 C14 -15.6(4) . . . . ?
C11 C13 C14 C15 -15.2(4) . . . . ?
C11 C13 C14 C16 164.5(2) . . . . ?
C12 C11 C13 S1 -12.3(3) . . . . ?
C12 C11 C13 C14 172.5(2) . . . . ?
C13 S1 C17 C18 -52.6(5) . . . . ?
C17 S1 C13 C11 142.7(2) . . . . ?
C17 S1 C13 C14 -41.8(3) . . . . ?

_olex2_submission_original_sample_id NP53E3
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.1766(8)
2 0.8234(8)

####################################################################### 
# 
# 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_345K
_database_code_depnum_ccdc_archive 'CCDC 1500740'
_audit_update_record             
;
2017-06-28 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_audit_creation_date             2017-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled Mar 28 2017 19:26:29 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C108 H84 Fe3 N42 S6'
_chemical_formula_sum            'C108 H84 Fe3 N42 S6'
_chemical_formula_weight         2330.08
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   26.010(5)
_cell_length_b                   26.010(5)
_cell_length_c                   14.817(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8681(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    738
_cell_measurement_temperature    345(2)
_cell_measurement_theta_max      17.91
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0975 before and 0.0592 after correction.
The Ratio of minimum to maximum transmission is 0.8264.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_av_unetI/netI     0.2871
_diffrn_reflns_Laue_measured_fraction_full 0.815
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6372
_diffrn_reflns_point_group_measured_fraction_full 0.815
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.242
_diffrn_reflns_theta_min         2.759
_diffrn_ambient_temperature      345.13
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.815
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1075
_reflns_number_total             3095
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3095
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2620
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      0.928
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1683
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Fe1 Fe 0.3333 0.6667 0.1667 0.0430(7) Uani 1 6 d S T P . .
Fe2 Fe 0.3333 0.6667 0.42711(10) 0.0440(6) Uani 1 3 d S T P . .
S1 S 0.57589(10) 0.64308(11) 0.60499(15) 0.0928(9) Uani 1 1 d . . . . .
N1 N 0.4089(3) 0.7214(2) 0.2500(4) 0.0472(15) Uani 1 1 d . . . . .
N2 N 0.4097(3) 0.7212(2) 0.3439(3) 0.0447(15) Uani 1 1 d . . . . .
N3 N 0.4975(3) 0.7894(3) 0.2978(4) 0.0564(17) Uani 1 1 d . . . . .
N4 N 0.3901(3) 0.6471(3) 0.5039(4) 0.0575(18) Uani 1 1 d . . . . .
N5 N 0.4562(4) 0.6163(4) 0.7522(5) 0.133(4) Uani 1 1 d . . . . .
N6 N 0.4388(4) 0.5998(4) 0.3251(5) 0.113(3) Uani 1 1 d . . . . .
N7 N 0.6249(5) 0.6679(5) 0.3644(7) 0.142(4) Uani 1 1 d . . . . .
C1 C 0.4618(4) 0.7632(4) 0.2250(5) 0.058(2) Uani 1 1 d . . . . .
H1 H 0.4734 0.7736 0.1653 0.069 Uiso 1 1 calc R . . . .
C2 C 0.4630(4) 0.7628(3) 0.3681(5) 0.057(2) Uani 1 1 d . . . . .
H2 H 0.4750 0.7725 0.4278 0.069 Uiso 1 1 calc R . . . .
C3 C 0.5592(4) 0.8396(3) 0.2982(6) 0.083(3) Uani 1 1 d . . . . .
H3A H 0.5742 0.8473 0.3596 0.099 Uiso 1 1 calc R . . . .
H3B H 0.5598 0.8750 0.2759 0.099 Uiso 1 1 calc R . . . .
C4 C 0.5983(4) 0.8263(5) 0.2407(6) 0.069(2) Uani 1 1 d . . . . .
C5 C 0.6018(4) 0.7767(6) 0.2524(7) 0.108(3) Uani 1 1 d . . . . .
H5 H 0.5777 0.7497 0.2962 0.129 Uiso 1 1 calc R . . . .
C6 C 0.6382(6) 0.7637(6) 0.2047(10) 0.130(4) Uani 1 1 d . . . . .
H6 H 0.6387 0.7287 0.2151 0.156 Uiso 1 1 calc R . . . .
C7 C 0.6732(6) 0.8021(8) 0.1427(10) 0.139(5) Uani 1 1 d . . . . .
H7 H 0.6982 0.7937 0.1088 0.167 Uiso 1 1 calc R . . . .
C8 C 0.6728(6) 0.8547(7) 0.1278(9) 0.153(5) Uani 1 1 d . . . . .
H8 H 0.6979 0.8819 0.0852 0.184 Uiso 1 1 calc R . . . .
C9 C 0.6338(5) 0.8656(4) 0.1786(8) 0.113(4) Uani 1 1 d . . . . .
H9 H 0.6326 0.9004 0.1692 0.135 Uiso 1 1 calc R . . . .
C10 C 0.4248(4) 0.6390(3) 0.5371(5) 0.055(2) Uani 1 1 d . . . . .
C11 C 0.4685(4) 0.6283(3) 0.5804(5) 0.060(2) Uani 1 1 d . . . . .
C12 C 0.4622(4) 0.6203(4) 0.6759(6) 0.084(3) Uani 1 1 d . . . . .
C13 C 0.5172(3) 0.6321(3) 0.5346(5) 0.055(2) Uani 1 1 d . . . . .
C14 C 0.5237(4) 0.6331(4) 0.4414(6) 0.066(2) Uani 1 1 d . . . . .
C15 C 0.4757(5) 0.6150(4) 0.3778(6) 0.079(3) Uani 1 1 d . . . . .
C16 C 0.5798(6) 0.6518(5) 0.3974(7) 0.094(3) Uani 1 1 d . . . . .
C17 C 0.6094(5) 0.6013(6) 0.5627(7) 0.141(4) Uani 1 1 d . . . . .
H17A H 0.6278 0.6186 0.5053 0.170 Uiso 1 1 calc R . . . .
H17B H 0.6412 0.6079 0.6039 0.170 Uiso 1 1 calc R . . . .
C18 C 0.5757(6) 0.5419(5) 0.5502(11) 0.221(8) Uani 1 1 d . . . . .
H18A H 0.5571 0.5342 0.4919 0.332 Uiso 1 1 calc GR . . . .
H18B H 0.5457 0.5253 0.5962 0.332 Uiso 1 1 calc GR . . . .
H18C H 0.6003 0.5242 0.5535 0.332 Uiso 1 1 calc GR . . . .


_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 N1 2.149(6) 2_665 ?
Fe1 N1 2.149(6) 13_565 ?
Fe1 N1 2.149(6) 15 ?
Fe1 N1 2.149(6) . ?
Fe1 N1 2.149(6) 14_455 ?
Fe1 N1 2.149(6) 3_565 ?
Fe2 N2 2.159(5) . ?
Fe2 N2 2.159(5) 2_665 ?
Fe2 N2 2.159(5) 3_565 ?
Fe2 N4 2.118(6) 3_565 ?
Fe2 N4 2.118(6) . ?
Fe2 N4 2.118(6) 2_665 ?
S1 C13 1.750(7) . ?
S1 C17 1.812(10) . ?
N1 N2 1.392(6) . ?
N1 C1 1.309(8) . ?
N2 C2 1.311(7) . ?
N3 C1 1.363(8) . ?
N3 C2 1.323(8) . ?
N3 C3 1.478(8) . ?
N4 C10 1.136(8) . ?
N5 C12 1.138(9) . ?
N6 C15 1.143(10) . ?
N7 C16 1.141(11) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.493(11) . ?
C4 C5 1.351(12) . ?
C4 C9 1.342(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.354(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.327(14) . ?
C7 H7 0.9300 . ?
C7 C8 1.390(15) . ?
C8 H8 0.9300 . ?
C8 C9 1.403(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.448(10) . ?
C11 C12 1.428(11) . ?
C11 C13 1.396(9) . ?
C13 C14 1.390(9) . ?
C14 C15 1.442(12) . ?
C14 C16 1.442(13) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.354(13) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
N1 Fe1 N1 89.7(2) 2_665 15 ?
N1 Fe1 N1 90.3(2) 2_665 3_565 ?
N1 Fe1 N1 90.3(2) 2_665 . ?
N1 Fe1 N1 89.7(2) 14_455 . ?
N1 Fe1 N1 89.7(2) 13_565 3_565 ?
N1 Fe1 N1 89.7(2) 14_455 3_565 ?
N1 Fe1 N1 180.0 2_665 14_455 ?
N1 Fe1 N1 89.7(2) 2_665 13_565 ?
N1 Fe1 N1 90.3(2) 15 14_455 ?
N1 Fe1 N1 180.0 15 3_565 ?
N1 Fe1 N1 90.3(2) 13_565 14_455 ?
N1 Fe1 N1 90.3(2) 15 13_565 ?
N1 Fe1 N1 180.0 13_565 . ?
N1 Fe1 N1 89.7(2) 15 . ?
N1 Fe1 N1 90.3(2) . 3_565 ?
N2 Fe2 N2 90.6(2) 2_665 3_565 ?
N2 Fe2 N2 90.6(2) . 3_565 ?
N2 Fe2 N2 90.6(2) 2_665 . ?
N4 Fe2 N2 88.8(2) 3_565 2_665 ?
N4 Fe2 N2 177.2(2) 2_665 3_565 ?
N4 Fe2 N2 88.8(2) . 3_565 ?
N4 Fe2 N2 86.6(2) . . ?
N4 Fe2 N2 86.6(2) 2_665 2_665 ?
N4 Fe2 N2 88.8(2) 2_665 . ?
N4 Fe2 N2 177.2(2) 3_565 . ?
N4 Fe2 N2 86.6(2) 3_565 3_565 ?
N4 Fe2 N2 177.2(2) . 2_665 ?
N4 Fe2 N4 93.9(2) 2_665 3_565 ?
N4 Fe2 N4 93.9(2) 2_665 . ?
N4 Fe2 N4 93.9(2) 3_565 . ?
C13 S1 C17 109.8(5) . . ?
N2 N1 Fe1 125.6(4) . . ?
C1 N1 Fe1 128.3(5) . . ?
C1 N1 N2 105.9(5) . . ?
N1 N2 Fe2 124.2(4) . . ?
C2 N2 Fe2 129.2(5) . . ?
C2 N2 N1 106.4(5) . . ?
C1 N3 C3 127.8(7) . . ?
C2 N3 C1 104.3(6) . . ?
C2 N3 C3 127.8(6) . . ?
C10 N4 Fe2 172.3(6) . . ?
N1 C1 N3 111.2(6) . . ?
N1 C1 H1 124.4 . . ?
N3 C1 H1 124.4 . . ?
N2 C2 N3 112.2(6) . . ?
N2 C2 H2 123.9 . . ?
N3 C2 H2 123.9 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 C4 110.9(6) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C5 C4 C3 121.8(10) . . ?
C9 C4 C3 120.3(11) . . ?
C9 C4 C5 117.8(10) . . ?
C4 C5 H5 117.9 . . ?
C4 C5 C6 124.2(11) . . ?
C6 C5 H5 117.9 . . ?
C5 C6 H6 120.8 . . ?
C7 C6 C5 118.4(13) . . ?
C7 C6 H6 120.8 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.7(14) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.8 . . ?
C7 C8 C9 118.5(12) . . ?
C9 C8 H8 120.8 . . ?
C4 C9 C8 120.4(11) . . ?
C4 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
N4 C10 C11 179.2(9) . . ?
C12 C11 C10 115.1(7) . . ?
C13 C11 C10 122.8(6) . . ?
C13 C11 C12 121.8(7) . . ?
N5 C12 C11 176.2(10) . . ?
C11 C13 S1 114.1(6) . . ?
C14 C13 S1 120.1(6) . . ?
C14 C13 C11 125.6(7) . . ?
C13 C14 C15 124.5(8) . . ?
C13 C14 C16 123.2(8) . . ?
C16 C14 C15 112.3(7) . . ?
N6 C15 C14 177.2(9) . . ?
N7 C16 C14 178.0(13) . . ?
S1 C17 H17A 107.3 . . ?
S1 C17 H17B 107.3 . . ?
H17A C17 H17B 106.9 . . ?
C18 C17 S1 120.0(10) . . ?
C18 C17 H17A 107.3 . . ?
C18 C17 H17B 107.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
Fe1 N1 N2 Fe2 -1.7(7) . . . . ?
Fe1 N1 N2 C2 -176.8(4) . . . . ?
Fe1 N1 C1 N3 178.0(4) . . . . ?
Fe2 N2 C2 N3 -176.1(4) . . . . ?
S1 C13 C14 C15 169.1(6) . . . . ?
S1 C13 C14 C16 -9.9(11) . . . . ?
N1 N2 C2 N3 -1.3(8) . . . . ?
N2 N1 C1 N3 1.4(8) . . . . ?
N3 C3 C4 C5 -53.8(11) . . . . ?
N3 C3 C4 C9 130.2(8) . . . . ?
C1 N1 N2 Fe2 175.0(4) . . . . ?
C1 N1 N2 C2 -0.1(7) . . . . ?
C1 N3 C2 N2 2.1(8) . . . . ?
C1 N3 C3 C4 -55.9(10) . . . . ?
C2 N3 C1 N1 -2.2(8) . . . . ?
C2 N3 C3 C4 129.8(8) . . . . ?
C3 N3 C1 N1 -177.5(7) . . . . ?
C3 N3 C2 N2 177.4(7) . . . . ?
C3 C4 C5 C6 -177.2(9) . . . . ?
C3 C4 C9 C8 176.6(10) . . . . ?
C4 C5 C6 C7 0.6(18) . . . . ?
C5 C4 C9 C8 0.4(15) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C6 C7 C8 C9 -1(2) . . . . ?
C7 C8 C9 C4 0.7(19) . . . . ?
C9 C4 C5 C6 -1.1(15) . . . . ?
C10 C11 C13 S1 158.9(6) . . . . ?
C10 C11 C13 C14 -15.3(12) . . . . ?
C11 C13 C14 C15 -17.0(13) . . . . ?
C11 C13 C14 C16 164.0(8) . . . . ?
C12 C11 C13 S1 -13.5(10) . . . . ?
C12 C11 C13 C14 172.3(8) . . . . ?
C13 S1 C17 C18 -56.4(12) . . . . ?
C17 S1 C13 C11 142.2(7) . . . . ?
C17 S1 C13 C14 -43.3(8) . . . . ?
####################################################################### 
# 
# 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_320K
_database_code_depnum_ccdc_archive 'CCDC 1500735'
_audit_update_record             
;
2017-06-28 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_audit_creation_date             2017-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled Mar 28 2017 19:26:29 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C108 H84 Fe3 N42 S6'
_chemical_formula_sum            'C108 H84 Fe3 N42 S6'
_chemical_formula_weight         2330.08
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   25.900(4)
_cell_length_b                   25.900(4)
_cell_length_c                   14.790(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8592(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    777
_cell_measurement_temperature    320(2)
_cell_measurement_theta_max      18.62
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0967 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.8064.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_unetI/netI     0.2678
_diffrn_reflns_Laue_measured_fraction_full 0.829
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6402
_diffrn_reflns_point_group_measured_fraction_full 0.829
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         2.769
_diffrn_ambient_temperature      320.12
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.829
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1090
_reflns_number_total             3121
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2514
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      0.930
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0716P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1988
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Fe1 Fe 0.3333 0.6667 0.1667 0.0434(7) Uani 1 6 d S T P . .
Fe2 Fe 0.3333 0.6667 0.42517(11) 0.0471(6) Uani 1 3 d S T P . .
S1 S 0.57563(11) 0.64357(12) 0.60611(16) 0.0911(9) Uani 1 1 d . . . . .
N1 N 0.4082(3) 0.7212(3) 0.2484(4) 0.0497(16) Uani 1 1 d . . . . .
N2 N 0.4085(3) 0.7205(3) 0.3426(4) 0.0463(16) Uani 1 1 d . . . . .
N3 N 0.4965(3) 0.7894(3) 0.2955(4) 0.0579(18) Uani 1 1 d . . . . .
N4 N 0.3899(3) 0.6475(3) 0.5013(4) 0.0580(18) Uani 1 1 d . . . . .
N5 N 0.4554(4) 0.6173(5) 0.7524(5) 0.121(3) Uani 1 1 d . . . . .
N6 N 0.4392(4) 0.5998(4) 0.3253(5) 0.109(3) Uani 1 1 d . . . . .
N7 N 0.6262(5) 0.6684(5) 0.3655(7) 0.134(4) Uani 1 1 d . . . . .
C1 C 0.4606(4) 0.7628(4) 0.2234(5) 0.058(2) Uani 1 1 d . . . . .
H1 H 0.4721 0.7731 0.1635 0.070 Uiso 1 1 calc R . . . .
C2 C 0.4619(4) 0.7624(4) 0.3666(5) 0.059(2) Uani 1 1 d . . . . .
H2 H 0.4742 0.7721 0.4263 0.071 Uiso 1 1 calc R . . . .
C3 C 0.5578(4) 0.8399(4) 0.2951(6) 0.081(3) Uani 1 1 d . . . . .
H3A H 0.5725 0.8492 0.3567 0.098 Uiso 1 1 calc R . . . .
H3B H 0.5581 0.8747 0.2700 0.098 Uiso 1 1 calc R . . . .
C4 C 0.5981(4) 0.8258(4) 0.2401(6) 0.068(2) Uani 1 1 d . . . . .
C5 C 0.6016(4) 0.7755(5) 0.2528(7) 0.099(3) Uani 1 1 d . . . . .
H5 H 0.5772 0.7482 0.2962 0.118 Uiso 1 1 calc R . . . .
C6 C 0.6395(6) 0.7634(6) 0.2047(9) 0.119(4) Uani 1 1 d . . . . .
H6 H 0.6401 0.7282 0.2138 0.143 Uiso 1 1 calc R . . . .
C7 C 0.6755(6) 0.8038(8) 0.1441(9) 0.132(5) Uani 1 1 d . . . . .
H7 H 0.7030 0.7975 0.1125 0.158 Uiso 1 1 calc R . . . .
C8 C 0.6723(6) 0.8540(7) 0.1285(10) 0.144(5) Uani 1 1 d . . . . .
H8 H 0.6962 0.8806 0.0839 0.173 Uiso 1 1 calc R . . . .
C9 C 0.6343(5) 0.8661(5) 0.1775(7) 0.107(4) Uani 1 1 d . . . . .
H9 H 0.6335 0.9012 0.1680 0.128 Uiso 1 1 calc R . . . .
C10 C 0.4244(4) 0.6390(3) 0.5359(5) 0.058(2) Uani 1 1 d . . . . .
C11 C 0.4675(4) 0.6286(3) 0.5802(5) 0.064(2) Uani 1 1 d . . . . .
C12 C 0.4612(4) 0.6213(4) 0.6761(7) 0.084(3) Uani 1 1 d . . . . .
C13 C 0.5168(4) 0.6325(3) 0.5355(5) 0.058(2) Uani 1 1 d . . . . .
C14 C 0.5227(4) 0.6328(4) 0.4414(5) 0.065(2) Uani 1 1 d . . . . .
C15 C 0.4759(5) 0.6149(4) 0.3782(6) 0.076(3) Uani 1 1 d . . . . .
C16 C 0.5797(6) 0.6519(5) 0.3988(7) 0.091(3) Uani 1 1 d . . . . .
C17 C 0.6101(6) 0.6026(6) 0.5640(8) 0.137(4) Uani 1 1 d . . . . .
H17A H 0.6294 0.6205 0.5071 0.165 Uiso 1 1 calc R . . . .
H17B H 0.6411 0.6081 0.6062 0.165 Uiso 1 1 calc R . . . .
C18 C 0.5740(6) 0.5425(6) 0.5500(11) 0.196(7) Uani 1 1 d . . . . .
H18A H 0.5658 0.5349 0.4866 0.294 Uiso 1 1 calc GR . . . .
H18B H 0.5372 0.5287 0.5823 0.294 Uiso 1 1 calc GR . . . .
H18C H 0.5936 0.5218 0.5715 0.294 Uiso 1 1 calc GR . . . .


_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 N1 2.116(6) 2_665 ?
Fe1 N1 2.116(6) 15 ?
Fe1 N1 2.116(6) 13_565 ?
Fe1 N1 2.116(6) 14_455 ?
Fe1 N1 2.116(6) . ?
Fe1 N1 2.116(6) 3_565 ?
Fe2 N2 2.124(6) 3_565 ?
Fe2 N2 2.124(6) 2_665 ?
Fe2 N2 2.124(6) . ?
Fe2 N4 2.094(7) 3_565 ?
Fe2 N4 2.094(7) 2_665 ?
Fe2 N4 2.094(7) . ?
S1 C13 1.749(7) . ?
S1 C17 1.804(11) . ?
N1 N2 1.393(7) . ?
N1 C1 1.295(9) . ?
N2 C2 1.310(8) . ?
N3 C1 1.355(8) . ?
N3 C2 1.331(8) . ?
N3 C3 1.467(9) . ?
N4 C10 1.143(9) . ?
N5 C12 1.136(10) . ?
N6 C15 1.140(10) . ?
N7 C16 1.166(12) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.507(11) . ?
C4 C5 1.363(12) . ?
C4 C9 1.359(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.339(15) . ?
C7 H7 0.9300 . ?
C7 C8 1.364(16) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.432(11) . ?
C11 C12 1.429(12) . ?
C11 C13 1.395(10) . ?
C13 C14 1.400(10) . ?
C14 C15 1.412(12) . ?
C14 C16 1.447(14) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.374(14) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
N1 Fe1 N1 180.0 2_665 14_455 ?
N1 Fe1 N1 90.6(2) 13_565 15 ?
N1 Fe1 N1 89.4(2) 13_565 3_565 ?
N1 Fe1 N1 90.6(2) 2_665 . ?
N1 Fe1 N1 89.4(2) 14_455 3_565 ?
N1 Fe1 N1 89.4(2) 14_455 . ?
N1 Fe1 N1 90.6(2) 14_455 15 ?
N1 Fe1 N1 89.4(2) 2_665 13_565 ?
N1 Fe1 N1 90.6(2) 2_665 3_565 ?
N1 Fe1 N1 90.6(2) 14_455 13_565 ?
N1 Fe1 N1 90.6(2) . 3_565 ?
N1 Fe1 N1 180.0 . 13_565 ?
N1 Fe1 N1 180.0 15 3_565 ?
N1 Fe1 N1 89.4(2) 2_665 15 ?
N1 Fe1 N1 89.4(2) . 15 ?
N2 Fe2 N2 90.2(2) 2_665 . ?
N2 Fe2 N2 90.2(2) 3_565 . ?
N2 Fe2 N2 90.2(2) 2_665 3_565 ?
N4 Fe2 N2 86.9(2) 2_665 2_665 ?
N4 Fe2 N2 86.9(2) 3_565 3_565 ?
N4 Fe2 N2 177.0(2) 3_565 . ?
N4 Fe2 N2 89.1(2) 3_565 2_665 ?
N4 Fe2 N2 89.1(2) . 3_565 ?
N4 Fe2 N2 177.0(2) . 2_665 ?
N4 Fe2 N2 86.9(2) . . ?
N4 Fe2 N2 177.0(2) 2_665 3_565 ?
N4 Fe2 N2 89.1(2) 2_665 . ?
N4 Fe2 N4 93.8(2) 2_665 3_565 ?
N4 Fe2 N4 93.8(2) 3_565 . ?
N4 Fe2 N4 93.8(2) 2_665 . ?
C13 S1 C17 110.1(5) . . ?
N2 N1 Fe1 124.8(5) . . ?
C1 N1 Fe1 128.4(5) . . ?
C1 N1 N2 106.6(6) . . ?
N1 N2 Fe2 125.1(5) . . ?
C2 N2 Fe2 129.0(5) . . ?
C2 N2 N1 105.7(5) . . ?
C1 N3 C3 127.7(7) . . ?
C2 N3 C1 104.1(7) . . ?
C2 N3 C3 128.0(7) . . ?
C10 N4 Fe2 173.3(6) . . ?
N1 C1 N3 111.5(7) . . ?
N1 C1 H1 124.3 . . ?
N3 C1 H1 124.3 . . ?
N2 C2 N3 112.1(7) . . ?
N2 C2 H2 123.9 . . ?
N3 C2 H2 123.9 . . ?
N3 C3 H3A 109.4 . . ?
N3 C3 H3B 109.4 . . ?
N3 C3 C4 111.0(7) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C5 C4 C3 122.9(9) . . ?
C9 C4 C3 118.5(11) . . ?
C9 C4 C5 118.6(10) . . ?
C4 C5 H5 118.5 . . ?
C4 C5 C6 123.0(11) . . ?
C6 C5 H5 118.5 . . ?
C5 C6 H6 121.1 . . ?
C7 C6 C5 117.9(12) . . ?
C7 C6 H6 121.1 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.5(13) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(12) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C8 118.7(11) . . ?
C4 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N4 C10 C11 179.3(9) . . ?
C12 C11 C10 115.6(8) . . ?
C13 C11 C10 122.7(7) . . ?
C13 C11 C12 121.3(8) . . ?
N5 C12 C11 176.9(10) . . ?
C11 C13 S1 114.8(6) . . ?
C11 C13 C14 124.4(7) . . ?
C14 C13 S1 120.6(7) . . ?
C13 C14 C15 125.6(8) . . ?
C13 C14 C16 121.7(8) . . ?
C15 C14 C16 112.7(7) . . ?
N6 C15 C14 177.7(10) . . ?
N7 C16 C14 178.5(12) . . ?
S1 C17 H17A 107.9 . . ?
S1 C17 H17B 107.9 . . ?
H17A C17 H17B 107.2 . . ?
C18 C17 S1 117.5(11) . . ?
C18 C17 H17A 107.9 . . ?
C18 C17 H17B 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
Fe1 N1 N2 Fe2 -2.0(7) . . . . ?
Fe1 N1 N2 C2 -177.0(5) . . . . ?
Fe1 N1 C1 N3 178.0(4) . . . . ?
Fe2 N2 C2 N3 -175.9(5) . . . . ?
S1 C13 C14 C15 169.0(7) . . . . ?
S1 C13 C14 C16 -10.5(11) . . . . ?
N1 N2 C2 N3 -1.1(8) . . . . ?
N2 N1 C1 N3 1.2(8) . . . . ?
N3 C3 C4 C5 -51.5(11) . . . . ?
N3 C3 C4 C9 131.1(9) . . . . ?
C1 N1 N2 Fe2 175.0(5) . . . . ?
C1 N1 N2 C2 -0.1(7) . . . . ?
C1 N3 C2 N2 1.8(8) . . . . ?
C1 N3 C3 C4 -58.7(11) . . . . ?
C2 N3 C1 N1 -1.8(9) . . . . ?
C2 N3 C3 C4 127.2(8) . . . . ?
C3 N3 C1 N1 -177.0(7) . . . . ?
C3 N3 C2 N2 176.9(7) . . . . ?
C3 C4 C5 C6 -178.1(9) . . . . ?
C3 C4 C9 C8 178.5(10) . . . . ?
C4 C5 C6 C7 1.7(17) . . . . ?
C5 C4 C9 C8 1.1(15) . . . . ?
C5 C6 C7 C8 -3(2) . . . . ?
C6 C7 C8 C9 3(2) . . . . ?
C7 C8 C9 C4 -2(2) . . . . ?
C9 C4 C5 C6 -0.7(15) . . . . ?
C10 C11 C13 S1 159.1(6) . . . . ?
C10 C11 C13 C14 -15.7(13) . . . . ?
C11 C13 C14 C15 -16.6(14) . . . . ?
C11 C13 C14 C16 164.0(8) . . . . ?
C12 C11 C13 S1 -12.9(10) . . . . ?
C12 C11 C13 C14 172.4(8) . . . . ?
C13 S1 C17 C18 -55.0(13) . . . . ?
C17 S1 C13 C11 142.9(7) . . . . ?
C17 S1 C13 C14 -42.1(9) . . . . ?
####################################################################### 
# 
# 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_300K
_database_code_depnum_ccdc_archive 'CCDC 1500731'
_audit_update_record             
;
2017-06-28 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_audit_creation_date             2017-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled Mar 28 2017 19:26:29 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C108 H84 Fe3 N42 S6'
_chemical_formula_sum            'C108 H84 Fe3 N42 S6'
_chemical_formula_weight         2330.08
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   25.525(4)
_cell_length_b                   25.525(4)
_cell_length_c                   14.733(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8313(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    804
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      19.54
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0920 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.8425.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_unetI/netI     0.2505
_diffrn_reflns_Laue_measured_fraction_full 0.826
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6203
_diffrn_reflns_point_group_measured_fraction_full 0.826
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.235
_diffrn_reflns_theta_min         2.803
_diffrn_ambient_temperature      300.11
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.826
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1130
_reflns_number_total             3005
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3005
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2427
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      0.939
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0637P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1772
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Fe1 Fe 0.3333 0.6667 0.1667 0.0388(7) Uani 1 6 d S T P . .
Fe2 Fe 0.3333 0.6667 0.41572(10) 0.0399(5) Uani 1 3 d S T P . .
S1 S 0.57099(10) 0.64387(11) 0.60803(15) 0.0783(8) Uani 1 1 d . . . . .
N1 N 0.4027(2) 0.7176(2) 0.2448(3) 0.0384(14) Uani 1 1 d . . . . .
N2 N 0.4036(2) 0.7178(2) 0.3393(3) 0.0365(14) Uani 1 1 d . . . . .
N3 N 0.4934(3) 0.7863(3) 0.2926(4) 0.0473(15) Uani 1 1 d . . . . .
N4 N 0.3852(2) 0.6483(3) 0.4890(3) 0.0435(16) Uani 1 1 d . . . . .
N5 N 0.4477(3) 0.6194(4) 0.7481(5) 0.088(2) Uani 1 1 d . . . . .
N6 N 0.4374(4) 0.5974(4) 0.3211(5) 0.092(3) Uani 1 1 d . . . . .
N7 N 0.6250(4) 0.6637(4) 0.3701(5) 0.109(3) Uani 1 1 d . . . . .
C1 C 0.4569(3) 0.7593(3) 0.2197(4) 0.0454(19) Uani 1 1 d . . . . .
H1 H 0.4691 0.7693 0.1596 0.054 Uiso 1 1 calc R . . . .
C2 C 0.4579(3) 0.7588(3) 0.3640(5) 0.0484(19) Uani 1 1 d . . . . .
H2 H 0.4703 0.7679 0.4241 0.058 Uiso 1 1 calc R . . . .
C3 C 0.5557(3) 0.8369(3) 0.2929(5) 0.066(2) Uani 1 1 d . . . . .
H3A H 0.5698 0.8466 0.3550 0.079 Uiso 1 1 calc R . . . .
H3B H 0.5564 0.8722 0.2667 0.079 Uiso 1 1 calc R . . . .
C4 C 0.5981(3) 0.8233(4) 0.2402(5) 0.060(2) Uani 1 1 d . . . . .
C5 C 0.5991(4) 0.7712(5) 0.2533(6) 0.091(3) Uani 1 1 d . . . . .
H5 H 0.5720 0.7426 0.2939 0.109 Uiso 1 1 calc R . . . .
C6 C 0.6395(5) 0.7598(5) 0.2074(8) 0.110(4) Uani 1 1 d . . . . .
H6 H 0.6388 0.7234 0.2161 0.132 Uiso 1 1 calc R . . . .
C7 C 0.6793(5) 0.8009(7) 0.1508(8) 0.119(4) Uani 1 1 d . . . . .
H7 H 0.7073 0.7938 0.1211 0.143 Uiso 1 1 calc R . . . .
C8 C 0.6792(5) 0.8538(6) 0.1361(8) 0.126(4) Uani 1 1 d . . . . .
H8 H 0.7070 0.8822 0.0959 0.151 Uiso 1 1 calc R . . . .
C9 C 0.6380(5) 0.8656(4) 0.1804(7) 0.096(3) Uani 1 1 d . . . . .
H9 H 0.6375 0.9013 0.1697 0.116 Uiso 1 1 calc R . . . .
C10 C 0.4185(4) 0.6392(3) 0.5269(5) 0.048(2) Uani 1 1 d . . . . .
C11 C 0.4619(3) 0.6295(3) 0.5746(5) 0.050(2) Uani 1 1 d . . . . .
C12 C 0.4547(3) 0.6238(4) 0.6708(5) 0.061(2) Uani 1 1 d . . . . .
C13 C 0.5125(3) 0.6318(3) 0.5338(5) 0.050(2) Uani 1 1 d . . . . .
C14 C 0.5213(4) 0.6313(4) 0.4403(5) 0.059(2) Uani 1 1 d . . . . .
C15 C 0.4746(4) 0.6130(4) 0.3756(6) 0.068(3) Uani 1 1 d . . . . .
C16 C 0.5780(5) 0.6483(4) 0.4010(6) 0.076(3) Uani 1 1 d . . . . .
C17 C 0.6050(6) 0.5999(6) 0.5713(8) 0.136(4) Uani 1 1 d . . . . .
H17A H 0.6265 0.6177 0.5152 0.163 Uiso 1 1 calc R . . . .
H17B H 0.6353 0.6056 0.6161 0.163 Uiso 1 1 calc R . . . .
C18 C 0.5710(7) 0.5410(5) 0.5574(10) 0.200(8) Uani 1 1 d . . . . .
H18A H 0.5521 0.5341 0.4989 0.301 Uiso 1 1 calc GR . . . .
H18B H 0.5404 0.5238 0.6035 0.301 Uiso 1 1 calc GR . . . .
H18C H 0.5957 0.5225 0.5597 0.301 Uiso 1 1 calc GR . . . .


_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 N1 1.961(5) 2_665 ?
Fe1 N1 1.961(5) 15 ?
Fe1 N1 1.961(5) 3_565 ?
Fe1 N1 1.961(5) 13_565 ?
Fe1 N1 1.961(5) . ?
Fe1 N1 1.961(5) 14_455 ?
Fe2 N2 1.962(5) . ?
Fe2 N2 1.962(5) 2_665 ?
Fe2 N2 1.962(5) 3_565 ?
Fe2 N4 1.938(6) 3_565 ?
Fe2 N4 1.938(6) . ?
Fe2 N4 1.938(6) 2_665 ?
S1 C13 1.749(7) . ?
S1 C17 1.812(10) . ?
N1 N2 1.392(6) . ?
N1 C1 1.309(8) . ?
N2 C2 1.302(7) . ?
N3 C1 1.362(8) . ?
N3 C2 1.336(8) . ?
N3 C3 1.463(8) . ?
N4 C10 1.133(8) . ?
N5 C12 1.149(9) . ?
N6 C15 1.152(10) . ?
N7 C16 1.154(10) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.508(10) . ?
C4 C5 1.356(11) . ?
C4 C9 1.371(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.328(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.369(13) . ?
C8 H8 0.9300 . ?
C8 C9 1.393(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.436(10) . ?
C11 C12 1.428(10) . ?
C11 C13 1.397(9) . ?
C13 C14 1.398(9) . ?
C14 C15 1.411(11) . ?
C14 C16 1.409(12) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.322(13) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
N1 Fe1 N1 89.1(2) 2_665 3_565 ?
N1 Fe1 N1 180.0 2_665 14_455 ?
N1 Fe1 N1 90.9(2) 2_665 13_565 ?
N1 Fe1 N1 180.0 . 13_565 ?
N1 Fe1 N1 89.1(2) 15 14_455 ?
N1 Fe1 N1 90.9(2) . 14_455 ?
N1 Fe1 N1 89.1(2) 2_665 . ?
N1 Fe1 N1 90.9(2) 2_665 15 ?
N1 Fe1 N1 89.1(2) 3_565 . ?
N1 Fe1 N1 90.9(2) 3_565 14_455 ?
N1 Fe1 N1 90.9(2) 15 . ?
N1 Fe1 N1 180.0 3_565 15 ?
N1 Fe1 N1 89.1(2) 15 13_565 ?
N1 Fe1 N1 90.9(2) 3_565 13_565 ?
N1 Fe1 N1 89.1(2) 13_565 14_455 ?
N2 Fe2 N2 90.3(2) 2_665 3_565 ?
N2 Fe2 N2 90.3(2) . 3_565 ?
N2 Fe2 N2 90.3(2) 2_665 . ?
N4 Fe2 N2 89.2(2) 3_565 2_665 ?
N4 Fe2 N2 178.7(2) 2_665 3_565 ?
N4 Fe2 N2 89.2(2) . 3_565 ?
N4 Fe2 N2 88.4(2) . . ?
N4 Fe2 N2 88.4(2) 2_665 2_665 ?
N4 Fe2 N2 89.2(2) 2_665 . ?
N4 Fe2 N2 178.7(2) 3_565 . ?
N4 Fe2 N2 88.4(2) 3_565 3_565 ?
N4 Fe2 N2 178.7(2) . 2_665 ?
N4 Fe2 N4 92.0(2) 2_665 3_565 ?
N4 Fe2 N4 92.0(2) 2_665 . ?
N4 Fe2 N4 92.0(2) 3_565 . ?
C13 S1 C17 109.6(5) . . ?
N2 N1 Fe1 126.7(4) . . ?
C1 N1 Fe1 127.7(4) . . ?
C1 N1 N2 105.6(5) . . ?
N1 N2 Fe2 124.3(4) . . ?
C2 N2 Fe2 128.7(4) . . ?
C2 N2 N1 107.0(5) . . ?
C1 N3 C3 127.9(6) . . ?
C2 N3 C1 104.0(6) . . ?
C2 N3 C3 127.9(6) . . ?
C10 N4 Fe2 175.1(6) . . ?
N1 C1 N3 111.5(6) . . ?
N1 C1 H1 124.2 . . ?
N3 C1 H1 124.2 . . ?
N2 C2 N3 111.8(6) . . ?
N2 C2 H2 124.1 . . ?
N3 C2 H2 124.1 . . ?
N3 C3 H3A 109.1 . . ?
N3 C3 H3B 109.1 . . ?
N3 C3 C4 112.5(6) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C5 C4 C3 121.3(8) . . ?
C5 C4 C9 119.6(9) . . ?
C9 C4 C3 119.0(9) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.3(9) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(11) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.1(12) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.9(10) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 118.3(10) . . ?
C4 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
N4 C10 C11 178.4(9) . . ?
C12 C11 C10 115.5(6) . . ?
C13 C11 C10 124.0(6) . . ?
C13 C11 C12 120.1(7) . . ?
N5 C12 C11 178.4(8) . . ?
C11 C13 S1 115.3(5) . . ?
C11 C13 C14 125.0(6) . . ?
C14 C13 S1 119.4(6) . . ?
C13 C14 C15 123.8(7) . . ?
C13 C14 C16 123.2(7) . . ?
C16 C14 C15 113.0(7) . . ?
N6 C15 C14 177.8(9) . . ?
N7 C16 C14 178.2(10) . . ?
S1 C17 H17A 107.3 . . ?
S1 C17 H17B 107.3 . . ?
H17A C17 H17B 106.9 . . ?
C18 C17 S1 120.2(11) . . ?
C18 C17 H17A 107.3 . . ?
C18 C17 H17B 107.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
Fe1 N1 N2 Fe2 -1.0(7) . . . . ?
Fe1 N1 N2 C2 -178.8(4) . . . . ?
Fe1 N1 C1 N3 179.0(4) . . . . ?
Fe2 N2 C2 N3 -177.6(4) . . . . ?
S1 C13 C14 C15 170.0(6) . . . . ?
S1 C13 C14 C16 -9.2(11) . . . . ?
N1 N2 C2 N3 0.2(7) . . . . ?
N2 N1 C1 N3 0.7(7) . . . . ?
N3 C3 C4 C5 -48.6(10) . . . . ?
N3 C3 C4 C9 133.8(8) . . . . ?
C1 N1 N2 Fe2 177.3(4) . . . . ?
C1 N1 N2 C2 -0.5(7) . . . . ?
C1 N3 C2 N2 0.3(8) . . . . ?
C1 N3 C3 C4 -59.5(9) . . . . ?
C2 N3 C1 N1 -0.6(7) . . . . ?
C2 N3 C3 C4 125.9(7) . . . . ?
C3 N3 C1 N1 -176.3(6) . . . . ?
C3 N3 C2 N2 175.9(6) . . . . ?
C3 C4 C5 C6 -177.6(8) . . . . ?
C3 C4 C9 C8 176.5(9) . . . . ?
C4 C5 C6 C7 1.6(16) . . . . ?
C5 C4 C9 C8 -1.2(14) . . . . ?
C5 C6 C7 C8 -1.8(19) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
C7 C8 C9 C4 0.9(18) . . . . ?
C9 C4 C5 C6 -0.1(14) . . . . ?
C10 C11 C13 S1 159.4(6) . . . . ?
C10 C11 C13 C14 -14.0(12) . . . . ?
C11 C13 C14 C15 -16.9(12) . . . . ?
C11 C13 C14 C16 164.0(8) . . . . ?
C12 C11 C13 S1 -13.2(9) . . . . ?
C12 C11 C13 C14 173.3(7) . . . . ?
C13 S1 C17 C18 -53.5(13) . . . . ?
C17 S1 C13 C11 142.6(7) . . . . ?
C17 S1 C13 C14 -43.5(8) . . . . ?
####################################################################### 
# 
# 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_335K
_database_code_depnum_ccdc_archive 'CCDC 1500738'
_audit_update_record             
;
2017-06-28 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_audit_creation_date             2017-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled Mar 28 2017 19:26:29 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C108 H84 Fe3 N42 S6'
_chemical_formula_sum            'C108 H84 Fe3 N42 S6'
_chemical_formula_weight         2330.08
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   25.986(5)
_cell_length_b                   25.986(5)
_cell_length_c                   14.814(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8663(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    737
_cell_measurement_temperature    335(2)
_cell_measurement_theta_max      17.98
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0948 before and 0.0593 after correction.
The Ratio of minimum to maximum transmission is 0.8368.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_av_unetI/netI     0.2895
_diffrn_reflns_Laue_measured_fraction_full 0.850
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6528
_diffrn_reflns_point_group_measured_fraction_full 0.850
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.096
_diffrn_reflns_theta_min         2.761
_diffrn_ambient_temperature      335.12
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.850
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1086
_reflns_number_total             3231
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2665
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      0.936
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0645P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1916
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Fe1 Fe 0.3333 0.6667 0.1667 0.0439(7) Uani 1 6 d S T P . .
Fe2 Fe 0.3333 0.6667 0.42694(11) 0.0451(6) Uani 1 3 d S T P . .
S1 S 0.57609(11) 0.64336(12) 0.60506(16) 0.0917(9) Uani 1 1 d . . . . .
N1 N 0.4093(3) 0.7217(3) 0.2493(4) 0.0483(16) Uani 1 1 d . . . . .
N2 N 0.4097(3) 0.7211(3) 0.3435(3) 0.0460(15) Uani 1 1 d . . . . .
N3 N 0.4972(3) 0.7896(3) 0.2974(4) 0.0581(18) Uani 1 1 d . . . . .
N4 N 0.3904(3) 0.6470(3) 0.5034(4) 0.0574(18) Uani 1 1 d . . . . .
N5 N 0.4560(4) 0.6162(5) 0.7524(5) 0.129(4) Uani 1 1 d . . . . .
N6 N 0.4397(4) 0.6006(4) 0.3250(5) 0.113(3) Uani 1 1 d . . . . .
N7 N 0.6253(5) 0.6684(5) 0.3654(7) 0.139(4) Uani 1 1 d . . . . .
C1 C 0.4622(4) 0.7637(4) 0.2249(5) 0.058(2) Uani 1 1 d . . . . .
H1 H 0.4741 0.7743 0.1653 0.070 Uiso 1 1 calc R . . . .
C2 C 0.4625(4) 0.7629(4) 0.3677(5) 0.058(2) Uani 1 1 d . . . . .
H2 H 0.4745 0.7727 0.4275 0.070 Uiso 1 1 calc R . . . .
C3 C 0.5590(4) 0.8401(4) 0.2965(6) 0.084(3) Uani 1 1 d . . . . .
H3A H 0.5740 0.8491 0.3578 0.101 Uiso 1 1 calc R . . . .
H3B H 0.5594 0.8750 0.2720 0.101 Uiso 1 1 calc R . . . .
C4 C 0.5987(4) 0.8261(5) 0.2408(6) 0.067(2) Uani 1 1 d . . . . .
C5 C 0.6017(5) 0.7763(6) 0.2525(7) 0.103(3) Uani 1 1 d . . . . .
H5 H 0.5775 0.7493 0.2961 0.123 Uiso 1 1 calc R . . . .
C6 C 0.6382(6) 0.7635(6) 0.2038(10) 0.126(4) Uani 1 1 d . . . . .
H6 H 0.6382 0.7281 0.2125 0.152 Uiso 1 1 calc R . . . .
C7 C 0.6740(6) 0.8035(8) 0.1430(9) 0.135(5) Uani 1 1 d . . . . .
H7 H 0.7006 0.7965 0.1110 0.162 Uiso 1 1 calc R . . . .
C8 C 0.6722(6) 0.8547(7) 0.1269(10) 0.150(6) Uani 1 1 d . . . . .
H8 H 0.6961 0.8812 0.0824 0.179 Uiso 1 1 calc R . . . .
C9 C 0.6342(5) 0.8663(4) 0.1779(8) 0.109(4) Uani 1 1 d . . . . .
H9 H 0.6331 0.9012 0.1691 0.131 Uiso 1 1 calc R . . . .
C10 C 0.4251(4) 0.6392(3) 0.5378(5) 0.056(2) Uani 1 1 d . . . . .
C11 C 0.4682(4) 0.6283(3) 0.5809(5) 0.062(2) Uani 1 1 d . . . . .
C12 C 0.4624(4) 0.6209(4) 0.6766(7) 0.085(3) Uani 1 1 d . . . . .
C13 C 0.5171(3) 0.6323(3) 0.5347(5) 0.058(2) Uani 1 1 d . . . . .
C14 C 0.5233(4) 0.6328(4) 0.4408(6) 0.066(2) Uani 1 1 d . . . . .
C15 C 0.4760(5) 0.6151(4) 0.3783(6) 0.079(3) Uani 1 1 d . . . . .
C16 C 0.5795(6) 0.6516(5) 0.3973(7) 0.096(3) Uani 1 1 d . . . . .
C17 C 0.6108(6) 0.6031(6) 0.5634(8) 0.136(4) Uani 1 1 d . . . . .
H17A H 0.6301 0.6209 0.5067 0.164 Uiso 1 1 calc R . . . .
H17B H 0.6417 0.6087 0.6057 0.164 Uiso 1 1 calc R . . . .
C18 C 0.5746(6) 0.5427(6) 0.5495(10) 0.197(7) Uani 1 1 d . . . . .
H18A H 0.5602 0.5357 0.4886 0.296 Uiso 1 1 calc GR . . . .
H18B H 0.5416 0.5275 0.5905 0.296 Uiso 1 1 calc GR . . . .
H18C H 0.5969 0.5229 0.5599 0.296 Uiso 1 1 calc GR . . . .


_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 N1 2.149(6) 2_665 ?
Fe1 N1 2.149(6) 14_455 ?
Fe1 N1 2.149(6) 13_565 ?
Fe1 N1 2.149(6) . ?
Fe1 N1 2.149(6) 15 ?
Fe1 N1 2.149(6) 3_565 ?
Fe2 N2 2.158(6) . ?
Fe2 N2 2.157(5) 2_665 ?
Fe2 N2 2.158(5) 3_565 ?
Fe2 N4 2.121(7) 3_565 ?
Fe2 N4 2.121(7) 2_665 ?
Fe2 N4 2.121(7) . ?
S1 C13 1.754(7) . ?
S1 C17 1.798(11) . ?
N1 N2 1.397(7) . ?
N1 C1 1.307(8) . ?
N2 C2 1.305(8) . ?
N3 C1 1.351(8) . ?
N3 C2 1.325(8) . ?
N3 C3 1.480(9) . ?
N4 C10 1.140(9) . ?
N5 C12 1.133(10) . ?
N6 C15 1.139(10) . ?
N7 C16 1.145(12) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.500(11) . ?
C4 C5 1.346(12) . ?
C4 C9 1.359(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.358(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.338(14) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(15) . ?
C8 H8 0.9300 . ?
C8 C9 1.392(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.434(11) . ?
C11 C12 1.428(11) . ?
C11 C13 1.401(10) . ?
C13 C14 1.399(10) . ?
C14 C15 1.420(12) . ?
C14 C16 1.440(14) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.383(13) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
N1 Fe1 N1 90.8(2) 2_665 . ?
N1 Fe1 N1 90.8(2) 13_565 14_455 ?
N1 Fe1 N1 89.2(2) 13_565 3_565 ?
N1 Fe1 N1 89.2(2) 2_665 15 ?
N1 Fe1 N1 90.8(2) . 3_565 ?
N1 Fe1 N1 89.2(2) . 15 ?
N1 Fe1 N1 89.2(2) . 14_455 ?
N1 Fe1 N1 89.2(2) 2_665 13_565 ?
N1 Fe1 N1 90.8(2) 2_665 3_565 ?
N1 Fe1 N1 180.0 . 13_565 ?
N1 Fe1 N1 180.0 15 3_565 ?
N1 Fe1 N1 90.8(2) 15 13_565 ?
N1 Fe1 N1 89.2(2) 14_455 3_565 ?
N1 Fe1 N1 180.0 2_665 14_455 ?
N1 Fe1 N1 90.8(2) 15 14_455 ?
N2 Fe2 N2 90.5(2) 2_665 3_565 ?
N2 Fe2 N2 90.5(2) . 3_565 ?
N2 Fe2 N2 90.5(2) 2_665 . ?
N4 Fe2 N2 86.5(2) 2_665 2_665 ?
N4 Fe2 N2 176.9(2) 3_565 . ?
N4 Fe2 N2 86.5(2) 3_565 3_565 ?
N4 Fe2 N2 88.8(2) 3_565 2_665 ?
N4 Fe2 N2 86.5(2) . . ?
N4 Fe2 N2 176.9(2) . 2_665 ?
N4 Fe2 N2 88.8(2) . 3_565 ?
N4 Fe2 N2 88.8(2) 2_665 . ?
N4 Fe2 N2 176.9(2) 2_665 3_565 ?
N4 Fe2 N4 94.2(2) 2_665 3_565 ?
N4 Fe2 N4 94.2(2) 3_565 . ?
N4 Fe2 N4 94.2(2) 2_665 . ?
C13 S1 C17 110.6(5) . . ?
N2 N1 Fe1 124.7(5) . . ?
C1 N1 Fe1 129.1(5) . . ?
C1 N1 N2 106.0(6) . . ?
N1 N2 Fe2 124.9(5) . . ?
C2 N2 Fe2 128.9(5) . . ?
C2 N2 N1 105.9(5) . . ?
C1 N3 C3 126.6(7) . . ?
C2 N3 C1 104.5(7) . . ?
C2 N3 C3 128.6(7) . . ?
C10 N4 Fe2 173.2(6) . . ?
N1 C1 N3 111.2(7) . . ?
N1 C1 H1 124.4 . . ?
N3 C1 H1 124.4 . . ?
N2 C2 N3 112.2(7) . . ?
N2 C2 H2 123.9 . . ?
N3 C2 H2 123.9 . . ?
N3 C3 H3A 109.4 . . ?
N3 C3 H3B 109.4 . . ?
N3 C3 C4 111.3(7) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C5 C4 C3 122.7(9) . . ?
C5 C4 C9 118.9(10) . . ?
C9 C4 C3 118.4(11) . . ?
C4 C5 H5 118.3 . . ?
C4 C5 C6 123.4(11) . . ?
C6 C5 H5 118.3 . . ?
C5 C6 H6 121.1 . . ?
C7 C6 C5 117.8(13) . . ?
C7 C6 H6 121.1 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.5(13) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(12) . . ?
C9 C8 H8 120.5 . . ?
C4 C9 C8 119.3(11) . . ?
C4 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N4 C10 C11 179.0(9) . . ?
C12 C11 C10 115.3(7) . . ?
C13 C11 C10 122.4(7) . . ?
C13 C11 C12 121.7(8) . . ?
N5 C12 C11 176.7(10) . . ?
C11 C13 S1 114.1(6) . . ?
C14 C13 S1 120.1(6) . . ?
C14 C13 C11 125.6(7) . . ?
C13 C14 C15 124.6(8) . . ?
C13 C14 C16 122.7(8) . . ?
C15 C14 C16 112.7(8) . . ?
N6 C15 C14 176.5(10) . . ?
N7 C16 C14 177.1(13) . . ?
S1 C17 H17A 108.0 . . ?
S1 C17 H17B 108.0 . . ?
H17A C17 H17B 107.2 . . ?
C18 C17 S1 117.2(10) . . ?
C18 C17 H17A 108.0 . . ?
C18 C17 H17B 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
Fe1 N1 N2 Fe2 -2.0(7) . . . . ?
Fe1 N1 N2 C2 -176.4(5) . . . . ?
Fe1 N1 C1 N3 177.6(4) . . . . ?
Fe2 N2 C2 N3 -175.8(5) . . . . ?
S1 C13 C14 C15 169.5(7) . . . . ?
S1 C13 C14 C16 -10.4(12) . . . . ?
N1 N2 C2 N3 -1.7(8) . . . . ?
N2 N1 C1 N3 1.2(8) . . . . ?
N3 C3 C4 C5 -51.3(11) . . . . ?
N3 C3 C4 C9 130.6(9) . . . . ?
C1 N1 N2 Fe2 174.7(5) . . . . ?
C1 N1 N2 C2 0.3(7) . . . . ?
C1 N3 C2 N2 2.3(9) . . . . ?
C1 N3 C3 C4 -57.6(11) . . . . ?
C2 N3 C1 N1 -2.1(9) . . . . ?
C2 N3 C3 C4 128.0(9) . . . . ?
C3 N3 C1 N1 -177.6(7) . . . . ?
C3 N3 C2 N2 177.7(7) . . . . ?
C3 C4 C5 C6 -178.8(10) . . . . ?
C3 C4 C9 C8 178.7(10) . . . . ?
C4 C5 C6 C7 1.9(18) . . . . ?
C5 C4 C9 C8 0.5(16) . . . . ?
C5 C6 C7 C8 -3(2) . . . . ?
C6 C7 C8 C9 3(2) . . . . ?
C7 C8 C9 C4 -2(2) . . . . ?
C9 C4 C5 C6 -0.7(15) . . . . ?
C10 C11 C13 S1 158.6(6) . . . . ?
C10 C11 C13 C14 -16.2(13) . . . . ?
C11 C13 C14 C15 -16.1(14) . . . . ?
C11 C13 C14 C16 164.1(8) . . . . ?
C12 C11 C13 S1 -12.8(10) . . . . ?
C12 C11 C13 C14 172.4(8) . . . . ?
C13 S1 C17 C18 -54.9(12) . . . . ?
C17 S1 C13 C11 142.8(7) . . . . ?
C17 S1 C13 C14 -42.1(9) . . . . ?
