# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_a_sq
_audit_block_doi                 10.5517/ccdc.csd.cc1zsv9x
_database_code_depnum_ccdc_archive 'CCDC 1841130'
_audit_update_record             
;
2018-05-03 deposited with the CCDC.
2018-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H84 Fe3 N42 S6'
_chemical_formula_weight         1969.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   23.8508(6)
_cell_length_b                   16.0961(3)
_cell_length_c                   23.6646(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.482(2)
_cell_angle_gamma                90
_cell_volume                     9084.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9300
_cell_measurement_theta_min      3.6890
_cell_measurement_theta_max      76.2870

_exptl_crystal_description       prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_F_000             4080
_exptl_transmission_factor_min   0.6882
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    5.643
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21055
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.706
_diffrn_reflns_theta_max         76.414
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9332
_reflns_number_gt                7834
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1214P)²+14.1759P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9332
_refine_ls_number_parameters     590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1678
_refine_ls_wR_factor_gt          0.1577
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.2500 0.2500 0.0000 0.01341(16) Uani 1 2 d S . P . .
Fe2 Fe 0.5000 -0.02689(4) 0.2500 0.01483(16) Uani 1 2 d S T P . .
Fe3 Fe 0.5000 0.46829(4) 0.2500 0.01449(16) Uani 1 2 d S T P . .
S2 S 0.37592(4) 0.25516(5) 0.18907(4) 0.0346(2) Uani 1 1 d . . . . .
S4 S 0.56025(5) -0.24516(5) 0.12861(4) 0.0357(2) Uani 1 1 d . . . . .
S5 S 0.25470(4) 0.54599(6) 0.00826(4) 0.0329(2) Uani 1 1 d . . . . .
N1 N 0.58370(12) 0.63624(18) 0.00228(13) 0.0288(6) Uani 1 1 d . . . . .
N2 N 0.57349(11) 0.70237(16) -0.03278(11) 0.0181(5) Uani 1 1 d . . . . .
N3 N 0.66117(11) 0.71515(16) -0.00655(11) 0.0191(5) Uani 1 1 d . . . . .
N4 N 0.44444(11) 0.97860(15) 0.17492(11) 0.0184(5) Uani 1 1 d . . . . .
N5 N 0.41164(11) 0.96250(14) 0.08917(10) 0.0154(5) Uani 1 1 d . . . . .
N6 N 0.38690(13) 1.03269(16) 0.10862(12) 0.0254(6) Uani 1 1 d . . . . .
N7 N 0.40659(12) 0.67731(18) 0.17452(12) 0.0265(6) Uani 1 1 d . . . . .
N8 N 0.45745(11) 0.56484(17) 0.19927(11) 0.0212(5) Uani 1 1 d . . . . .
N9 N 0.22868(13) 0.37887(19) 0.02203(12) 0.0272(6) Uani 1 1 d . . . . .
N10 N 0.40296(11) 0.61753(16) 0.13401(11) 0.0183(5) Uani 1 1 d . . . . .
N11 N 0.45990(12) 0.37512(18) 0.19973(12) 0.0266(6) Uani 1 1 d . . . . .
N12 N 0.42494(11) 0.47587(15) 0.30506(11) 0.0197(5) Uani 1 1 d . . . . .
N13 N 0.33934(11) 0.46192(14) 0.33541(11) 0.0173(5) Uani 1 1 d . . . . .
N14 N 0.36050(13) 0.52826(17) 0.36425(13) 0.0278(6) Uani 1 1 d . . . . .
N15 N 0.24653(11) 0.21163(16) 0.08853(10) 0.0178(5) Uani 1 1 d . . . . .
N16 N 0.54954(13) -0.12162(18) 0.21026(12) 0.0276(6) Uani 1 1 d . . . . .
N17 N 0.25852(11) 0.13512(15) 0.16706(10) 0.0180(5) Uani 1 1 d . . . . .
N18 N 0.22058(10) 0.19694(15) 0.17581(10) 0.0148(5) Uani 1 1 d . . . . .
N19 N 0.45022(11) 0.07018(16) 0.29378(11) 0.0205(5) Uani 1 1 d . . . . .
N20 N 0.42564(12) 0.18341(17) 0.34357(12) 0.0243(6) Uani 1 1 d . . . . .
N21 N 0.38664(11) 0.12218(16) 0.34863(10) 0.0184(5) Uani 1 1 d . . . . .
C1 C 0.63641(14) 0.6470(2) 0.01674(15) 0.0276(7) Uani 1 1 d . . . . .
H1 H 0.6554 0.6111 0.0410 0.033 Uiso 1 1 calc R U . . .
C2 C 0.61963(13) 0.74873(18) -0.03673(13) 0.0193(6) Uani 1 1 d . . . . .
H2 H 0.6224 0.7975 -0.0576 0.023 Uiso 1 1 calc R U . . .
C3 C 0.51840(12) 0.7138(2) -0.06009(13) 0.0199(6) Uani 1 1 d . . . . .
H3A H 0.5079 0.6627 -0.0791 0.024 Uiso 1 1 calc R U . . .
H3B H 0.5213 0.7569 -0.0885 0.024 Uiso 1 1 calc R U . . .
C4 C 0.47278(12) 0.73717(18) -0.01879(11) 0.0135(5) Uani 1 1 d . . . . .
C5 C 0.46053(12) 0.82139(17) -0.00953(11) 0.0150(5) Uani 1 1 d . . . . .
C6 C 0.49632(14) 0.88886(19) -0.03552(14) 0.0251(7) Uani 1 1 d . . . . .
H6A H 0.4745 0.9190 -0.0629 0.038 Uiso 1 1 calc R U . . .
H6B H 0.5281 0.8641 -0.0536 0.038 Uiso 1 1 calc R U . . .
H6C H 0.5090 0.9262 -0.0065 0.038 Uiso 1 1 calc R U . . .
C7 C 0.41502(12) 0.84272(17) 0.02444(11) 0.0132(5) Uani 1 1 d . . . . .
C8 C 0.38438(12) 0.78149(17) 0.05255(11) 0.0135(5) Uani 1 1 d . . . . .
C9 C 0.39948(12) 0.69786(17) 0.04635(12) 0.0145(5) Uani 1 1 d . . . . .
C10 C 0.44243(12) 0.67496(17) 0.00897(12) 0.0146(5) Uani 1 1 d . . . . .
C11 C 0.45440(15) 0.58406(19) -0.00112(16) 0.0274(7) Uani 1 1 d . . . . .
H11A H 0.4738 0.5777 -0.0362 0.041 Uiso 1 1 calc R U . . .
H11B H 0.4197 0.5538 -0.0027 0.041 Uiso 1 1 calc R U . . .
H11C H 0.4773 0.5629 0.0292 0.041 Uiso 1 1 calc R U . . .
C12 C 0.43997(14) 0.6424(2) 0.21269(13) 0.0241(7) Uani 1 1 d . . . . .
H12A H 0.4506 0.6689 0.2460 0.029 Uiso 1 1 calc R U . . .
C13 C 0.33535(14) 0.8051(2) 0.08930(14) 0.0255(7) Uani 1 1 d . . . . .
H13A H 0.3451 0.7962 0.1283 0.038 Uiso 1 1 calc R U . . .
H13B H 0.3035 0.7715 0.0795 0.038 Uiso 1 1 calc R U . . .
H13C H 0.3264 0.8627 0.0835 0.038 Uiso 1 1 calc R U . . .
C14 C 0.39839(13) 0.93267(17) 0.03199(11) 0.0164(6) Uani 1 1 d . . . . .
H14A H 0.4180 0.9665 0.0046 0.020 Uiso 1 1 calc R U . . .
H14B H 0.3585 0.9385 0.0249 0.020 Uiso 1 1 calc R U . . .
C15 C 0.44556(13) 0.93131(18) 0.12893(12) 0.0197(6) Uani 1 1 d . . . . .
H15 H 0.4669 0.8834 0.1250 0.024 Uiso 1 1 calc R U . . .
C16 C 0.40750(15) 1.0395(2) 0.16054(14) 0.0252(7) Uani 1 1 d . . . . .
H16 H 0.3976 1.0822 0.1850 0.030 Uiso 1 1 calc R U . . .
C17 C 0.43300(14) 0.5514(2) 0.14943(13) 0.0233(6) Uani 1 1 d . . . . .
H17 H 0.4364 0.5029 0.1284 0.028 Uiso 1 1 calc R U . . .
C18 C 0.37098(13) 0.63238(19) 0.08158(13) 0.0204(6) Uani 1 1 d . . . . .
H18A H 0.3333 0.6505 0.0907 0.025 Uiso 1 1 calc R U . . .
H18B H 0.3682 0.5811 0.0602 0.025 Uiso 1 1 calc R U . . .
C19 C 0.42571(14) 0.32439(19) 0.19496(12) 0.0221(6) Uani 1 1 d . . . . .
C20 C 0.37793(13) 0.4317(2) 0.30089(14) 0.0232(6) Uani 1 1 d . . . . .
H20 H 0.3728 0.3862 0.2772 0.028 Uiso 1 1 calc R U . . .
C21 C 0.41162(14) 0.5337(2) 0.34436(15) 0.0265(7) Uani 1 1 d . . . . .
H21 H 0.4368 0.5742 0.3564 0.032 Uiso 1 1 calc R U . . .
C22 C 0.28187(12) 0.43345(18) 0.34602(13) 0.0188(6) Uani 1 1 d . . . . .
H22A H 0.2558 0.4663 0.3238 0.023 Uiso 1 1 d R U . . .
H22B H 0.2732 0.4419 0.3858 0.023 Uiso 1 1 d R U . . .
C23 C 0.23990(14) 0.4476(2) 0.01588(14) 0.0255(7) Uani 1 1 d . . . . .
C24 C 0.27266(12) 0.14638(18) 0.11410(12) 0.0174(6) Uani 1 1 d . . . . .
H24 H 0.2983 0.1127 0.0956 0.021 Uiso 1 1 calc R U . . .
C25 C 0.21423(13) 0.24177(18) 0.12881(12) 0.0175(6) Uani 1 1 d . . . . .
H25 H 0.1906 0.2874 0.1249 0.021 Uiso 1 1 calc R U . . .
C26 C 0.20865(18) 0.3808(2) 0.25130(16) 0.0343(8) Uani 1 1 d . . . . .
H26A H 0.2305 0.3927 0.2183 0.051 Uiso 1 1 d R U . . .
H26B H 0.2034 0.4308 0.2725 0.051 Uiso 1 1 d R U . . .
H26C H 0.1728 0.3591 0.2398 0.051 Uiso 1 1 d R U . . .
C27 C 0.23911(12) 0.31723(17) 0.28739(11) 0.0149(5) Uani 1 1 d . . . . .
C28 C 0.27453(12) 0.34237(17) 0.33146(11) 0.0139(5) Uani 1 1 d . . . . .
C29 C 0.30378(12) 0.28328(18) 0.36424(11) 0.0146(5) Uani 1 1 d . . . . .
C30 C 0.29783(12) 0.19894(18) 0.35186(12) 0.0159(5) Uani 1 1 d . . . . .
C31 C 0.25995(12) 0.17247(17) 0.30955(11) 0.0147(5) Uani 1 1 d . . . . .
C32 C 0.23097(12) 0.23236(18) 0.27731(11) 0.0140(5) Uani 1 1 d . . . . .
C33 C 0.25114(17) 0.08066(19) 0.29970(14) 0.0277(7) Uani 1 1 d . . . . .
H33A H 0.2148 0.0718 0.2830 0.041 Uiso 1 1 calc R U . . .
H33B H 0.2535 0.0517 0.3351 0.041 Uiso 1 1 calc R U . . .
H33C H 0.2795 0.0602 0.2747 0.041 Uiso 1 1 calc R U . . .
C34 C 0.33533(13) 0.13595(19) 0.38147(12) 0.0200(6) Uani 1 1 d . . . . .
H34A H 0.3452 0.1561 0.4189 0.024 Uiso 1 1 calc R U . . .
H34B H 0.3153 0.0839 0.3857 0.024 Uiso 1 1 calc R U . . .
C35 C 0.40189(13) 0.05563(19) 0.31898(13) 0.0210(6) Uani 1 1 d . . . . .
H35 H 0.3816 0.0064 0.3164 0.025 Uiso 1 1 calc R U . . .
C36 C 0.46295(14) 0.1489(2) 0.31026(13) 0.0246(6) Uani 1 1 d . . . . .
H36A H 0.4954 0.1762 0.2989 0.030 Uiso 1 1 calc R U . . .
C37 C 0.34085(14) 0.3108(2) 0.41285(14) 0.0262(7) Uani 1 1 d . . . . .
H37A H 0.3331 0.2774 0.4455 0.039 Uiso 1 1 calc R U . . .
H37B H 0.3336 0.3681 0.4213 0.039 Uiso 1 1 calc R U . . .
H37C H 0.3795 0.3042 0.4027 0.039 Uiso 1 1 calc R U . . .
C38 C 0.55397(14) -0.1733(2) 0.17769(14) 0.0249(7) Uani 1 1 d . . . . .
C39 C 0.19172(13) 0.20502(19) 0.23002(12) 0.0183(6) Uani 1 1 d . . . . .
H39A H 0.1751 0.1520 0.2399 0.022 Uiso 1 1 calc R U . . .
H39B H 0.1616 0.2452 0.2261 0.022 Uiso 1 1 calc R U . . .


_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 N15 2.186(2) . ?
Fe1 N15 2.186(2) 7 ?
Fe1 N3 2.196(3) 5_665 ?
Fe1 N3 2.196(3) 3_445 ?
Fe1 N9 2.199(3) 7 ?
Fe1 N9 2.199(3) . ?
Fe2 N16 2.150(3) . ?
Fe2 N16 2.151(3) 2_655 ?
Fe2 N4 2.209(2) 2_645 ?
Fe2 N4 2.209(2) 1_545 ?
Fe2 N19 2.224(3) 2_655 ?
Fe2 N19 2.224(3) . ?
Fe3 N11 2.135(3) 2_655 ?
Fe3 N11 2.135(3) . ?
Fe3 N8 2.206(3) 2_655 ?
Fe3 N8 2.206(3) . ?
Fe3 N12 2.226(3) . ?
Fe3 N12 2.227(3) 2_655 ?
S2 C19 1.634(3) . ?
S4 C38 1.646(4) . ?
S5 C23 1.632(4) . ?
N1 C1 1.312(4) . ?
N1 N2 1.370(4) . ?
N2 C2 1.333(4) . ?
N2 C3 1.471(4) . ?
N3 C2 1.331(4) . ?
N3 C1 1.364(4) . ?
N3 Fe1 2.196(3) 3 ?
N4 C15 1.329(4) . ?
N4 C16 1.360(4) . ?
N4 Fe2 2.209(2) 1_565 ?
N5 C15 1.334(4) . ?
N5 N6 1.357(3) . ?
N5 C14 1.468(3) . ?
N6 C16 1.324(4) . ?
N7 C12 1.324(4) . ?
N7 N10 1.361(4) . ?
N8 C17 1.329(4) . ?
N8 C12 1.355(4) . ?
N9 C23 1.148(5) . ?
N10 C17 1.332(4) . ?
N10 C18 1.471(4) . ?
N11 C19 1.159(4) . ?
N12 C20 1.330(4) . ?
N12 C21 1.355(4) . ?
N13 C20 1.328(4) . ?
N13 N14 1.362(3) . ?
N13 C22 1.469(4) . ?
N14 C21 1.314(4) . ?
N15 C25 1.323(4) . ?
N15 C24 1.361(4) . ?
N16 C38 1.140(5) . ?
N17 C24 1.313(4) . ?
N17 N18 1.362(3) . ?
N18 C25 1.333(4) . ?
N18 C39 1.467(4) . ?
N19 C35 1.323(4) . ?
N19 C36 1.359(4) . ?
N20 C36 1.317(4) . ?
N20 N21 1.361(4) . ?
N21 C35 1.333(4) . ?
N21 C34 1.472(4) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.516(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C10 1.402(4) . ?
C4 C5 1.404(4) . ?
C5 C7 1.399(4) . ?
C5 C6 1.515(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.399(4) . ?
C7 C14 1.512(4) . ?
C8 C9 1.402(4) . ?
C8 C13 1.512(4) . ?
C9 C10 1.408(4) . ?
C9 C18 1.509(4) . ?
C10 C11 1.510(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C28 1.516(4) . ?
C22 H22A 0.9673 . ?
C22 H22B 0.9743 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.514(4) . ?
C26 H26A 0.9629 . ?
C26 H26B 0.9580 . ?
C26 H26C 0.9602 . ?
C27 C32 1.400(4) . ?
C27 C28 1.397(4) . ?
C28 C29 1.408(4) . ?
C29 C30 1.396(4) . ?
C29 C37 1.511(4) . ?
C30 C31 1.409(4) . ?
C30 C34 1.519(4) . ?
C31 C32 1.407(4) . ?
C31 C33 1.510(4) . ?
C32 C39 1.518(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35 0.9300 . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 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
N15 Fe1 N15 180.0 . 7 ?
N15 Fe1 N3 92.80(9) . 5_665 ?
N15 Fe1 N3 87.20(9) 7 5_665 ?
N15 Fe1 N3 87.20(9) . 3_445 ?
N15 Fe1 N3 92.80(9) 7 3_445 ?
N3 Fe1 N3 180.0(2) 5_665 3_445 ?
N15 Fe1 N9 88.36(10) . 7 ?
N15 Fe1 N9 91.64(10) 7 7 ?
N3 Fe1 N9 91.88(10) 5_665 7 ?
N3 Fe1 N9 88.12(10) 3_445 7 ?
N15 Fe1 N9 91.64(10) . . ?
N15 Fe1 N9 88.36(10) 7 . ?
N3 Fe1 N9 88.12(10) 5_665 . ?
N3 Fe1 N9 91.88(10) 3_445 . ?
N9 Fe1 N9 180.0 7 . ?
N16 Fe2 N16 89.68(16) . 2_655 ?
N16 Fe2 N4 92.98(10) . 2_645 ?
N16 Fe2 N4 90.27(10) 2_655 2_645 ?
N16 Fe2 N4 90.27(10) . 1_545 ?
N16 Fe2 N4 92.98(10) 2_655 1_545 ?
N4 Fe2 N4 175.42(13) 2_645 1_545 ?
N16 Fe2 N19 89.83(11) . 2_655 ?
N16 Fe2 N19 178.11(10) 2_655 2_655 ?
N4 Fe2 N19 91.58(9) 2_645 2_655 ?
N4 Fe2 N19 85.20(10) 1_545 2_655 ?
N16 Fe2 N19 178.11(10) . . ?
N16 Fe2 N19 89.83(11) 2_655 . ?
N4 Fe2 N19 85.20(10) 2_645 . ?
N4 Fe2 N19 91.58(9) 1_545 . ?
N19 Fe2 N19 90.72(14) 2_655 . ?
N11 Fe3 N11 90.78(16) 2_655 . ?
N11 Fe3 N8 89.41(11) 2_655 2_655 ?
N11 Fe3 N8 178.97(11) . 2_655 ?
N11 Fe3 N8 178.97(11) 2_655 . ?
N11 Fe3 N8 89.41(11) . . ?
N8 Fe3 N8 90.42(15) 2_655 . ?
N11 Fe3 N12 94.07(10) 2_655 . ?
N11 Fe3 N12 90.34(10) . . ?
N8 Fe3 N12 90.65(9) 2_655 . ?
N8 Fe3 N12 84.91(10) . . ?
N11 Fe3 N12 90.34(10) 2_655 2_655 ?
N11 Fe3 N12 94.08(10) . 2_655 ?
N8 Fe3 N12 84.91(10) 2_655 2_655 ?
N8 Fe3 N12 90.66(9) . 2_655 ?
N12 Fe3 N12 173.72(13) . 2_655 ?
C1 N1 N2 102.7(3) . . ?
C2 N2 N1 109.6(2) . . ?
C2 N2 C3 129.3(3) . . ?
N1 N2 C3 121.1(3) . . ?
C2 N3 C1 102.7(3) . . ?
C2 N3 Fe1 130.3(2) . 3 ?
C1 N3 Fe1 126.7(2) . 3 ?
C15 N4 C16 103.0(2) . . ?
C15 N4 Fe2 128.3(2) . 1_565 ?
C16 N4 Fe2 127.8(2) . 1_565 ?
C15 N5 N6 109.7(2) . . ?
C15 N5 C14 130.7(2) . . ?
N6 N5 C14 119.6(2) . . ?
C16 N6 N5 103.0(2) . . ?
C12 N7 N10 102.4(3) . . ?
C17 N8 C12 103.0(3) . . ?
C17 N8 Fe3 124.4(2) . . ?
C12 N8 Fe3 131.5(2) . . ?
C23 N9 Fe1 145.5(3) . . ?
C17 N10 N7 109.9(3) . . ?
C17 N10 C18 129.4(3) . . ?
N7 N10 C18 120.6(3) . . ?
C19 N11 Fe3 149.4(3) . . ?
C20 N12 C21 102.4(3) . . ?
C20 N12 Fe3 127.5(2) . . ?
C21 N12 Fe3 129.3(2) . . ?
C20 N13 N14 109.8(3) . . ?
C20 N13 C22 130.1(3) . . ?
N14 N13 C22 120.1(2) . . ?
C21 N14 N13 102.3(3) . . ?
C25 N15 C24 103.3(2) . . ?
C25 N15 Fe1 127.9(2) . . ?
C24 N15 Fe1 128.6(2) . . ?
C38 N16 Fe2 150.2(3) . . ?
C24 N17 N18 102.7(2) . . ?
C25 N18 N17 109.8(2) . . ?
C25 N18 C39 129.1(3) . . ?
N17 N18 C39 121.0(2) . . ?
C35 N19 C36 103.2(3) . . ?
C35 N19 Fe2 123.8(2) . . ?
C36 N19 Fe2 132.1(2) . . ?
C36 N20 N21 102.3(3) . . ?
C35 N21 N20 110.2(3) . . ?
C35 N21 C34 129.1(3) . . ?
N20 N21 C34 120.6(2) . . ?
N1 C1 N3 114.7(3) . . ?
N1 C1 H1 122.6 . . ?
N3 C1 H1 122.6 . . ?
N3 C2 N2 110.2(3) . . ?
N3 C2 H2 124.9 . . ?
N2 C2 H2 124.9 . . ?
N2 C3 C4 113.0(2) . . ?
N2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C10 C4 C5 120.5(3) . . ?
C10 C4 C3 120.0(3) . . ?
C5 C4 C3 119.5(3) . . ?
C7 C5 C4 119.3(3) . . ?
C7 C5 C6 120.0(3) . . ?
C4 C5 C6 120.7(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 C8 120.8(3) . . ?
C5 C7 C14 120.5(3) . . ?
C8 C7 C14 118.7(3) . . ?
C7 C8 C9 119.4(3) . . ?
C7 C8 C13 120.4(3) . . ?
C9 C8 C13 120.2(3) . . ?
C8 C9 C10 120.4(3) . . ?
C8 C9 C18 119.7(3) . . ?
C10 C9 C18 119.8(3) . . ?
C4 C10 C9 119.2(3) . . ?
C4 C10 C11 121.3(3) . . ?
C9 C10 C11 119.5(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N7 C12 N8 114.6(3) . . ?
N7 C12 H12A 122.7 . . ?
N8 C12 H12A 122.7 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 C7 111.6(2) . . ?
N5 C14 H14A 109.3 . . ?
C7 C14 H14A 109.3 . . ?
N5 C14 H14B 109.3 . . ?
C7 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
N4 C15 N5 110.2(2) . . ?
N4 C15 H15 124.9 . . ?
N5 C15 H15 124.9 . . ?
N6 C16 N4 114.0(3) . . ?
N6 C16 H16 123.0 . . ?
N4 C16 H16 123.0 . . ?
N8 C17 N10 110.1(3) . . ?
N8 C17 H17 124.9 . . ?
N10 C17 H17 124.9 . . ?
N10 C18 C9 110.3(2) . . ?
N10 C18 H18A 109.6 . . ?
C9 C18 H18A 109.6 . . ?
N10 C18 H18B 109.6 . . ?
C9 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
N11 C19 S2 178.0(3) . . ?
N13 C20 N12 110.3(3) . . ?
N13 C20 H20 124.8 . . ?
N12 C20 H20 124.8 . . ?
N14 C21 N12 115.1(3) . . ?
N14 C21 H21 122.5 . . ?
N12 C21 H21 122.5 . . ?
N13 C22 C28 111.7(2) . . ?
N13 C22 H22A 109.5 . . ?
C28 C22 H22A 109.4 . . ?
N13 C22 H22B 109.1 . . ?
C28 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
N9 C23 S5 178.6(4) . . ?
N17 C24 N15 114.2(3) . . ?
N17 C24 H24 122.9 . . ?
N15 C24 H24 122.9 . . ?
N15 C25 N18 109.9(3) . . ?
N15 C25 H25 125.1 . . ?
N18 C25 H25 125.1 . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.6 . . ?
H26A C26 H26B 109.4 . . ?
C27 C26 H26C 109.6 . . ?
H26A C26 H26C 109.2 . . ?
H26B C26 H26C 109.6 . . ?
C32 C27 C28 119.5(3) . . ?
C32 C27 C26 119.9(3) . . ?
C28 C27 C26 120.6(3) . . ?
C27 C28 C29 120.6(3) . . ?
C27 C28 C22 121.2(3) . . ?
C29 C28 C22 118.2(3) . . ?
C30 C29 C28 119.5(3) . . ?
C30 C29 C37 120.1(3) . . ?
C28 C29 C37 120.4(3) . . ?
C29 C30 C31 120.4(3) . . ?
C29 C30 C34 119.6(3) . . ?
C31 C30 C34 119.8(3) . . ?
C32 C31 C30 119.2(3) . . ?
C32 C31 C33 121.3(3) . . ?
C30 C31 C33 119.5(3) . . ?
C27 C32 C31 120.6(3) . . ?
C27 C32 C39 119.5(3) . . ?
C31 C32 C39 119.9(3) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N21 C34 C30 110.2(2) . . ?
N21 C34 H34A 109.6 . . ?
C30 C34 H34A 109.6 . . ?
N21 C34 H34B 109.6 . . ?
C30 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
N19 C35 N21 109.7(3) . . ?
N19 C35 H35 125.1 . . ?
N21 C35 H35 125.1 . . ?
N20 C36 N19 114.5(3) . . ?
N20 C36 H36A 122.8 . . ?
N19 C36 H36A 122.8 . . ?
C29 C37 H37A 109.5 . . ?
C29 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C29 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N16 C38 S4 177.7(3) . . ?
N18 C39 C32 112.3(2) . . ?
N18 C39 H39A 109.1 . . ?
C32 C39 H39A 109.1 . . ?
N18 C39 H39B 109.1 . . ?
C32 C39 H39B 109.1 . . ?
H39A C39 H39B 107.9 . . ?

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
C1 N1 N2 C2 -0.7(4) . . . . ?
C1 N1 N2 C3 178.8(3) . . . . ?
C15 N5 N6 C16 -0.6(4) . . . . ?
C14 N5 N6 C16 179.0(3) . . . . ?
C12 N7 N10 C17 0.5(4) . . . . ?
C12 N7 N10 C18 -177.4(3) . . . . ?
C20 N13 N14 C21 0.2(4) . . . . ?
C22 N13 N14 C21 179.1(3) . . . . ?
C24 N17 N18 C25 -0.5(3) . . . . ?
C24 N17 N18 C39 177.3(3) . . . . ?
C36 N20 N21 C35 0.0(3) . . . . ?
C36 N20 N21 C34 -177.7(3) . . . . ?
N2 N1 C1 N3 -0.2(4) . . . . ?
C2 N3 C1 N1 1.1(4) . . . . ?
Fe1 N3 C1 N1 -174.0(2) 3 . . . ?
C1 N3 C2 N2 -1.5(4) . . . . ?
Fe1 N3 C2 N2 173.4(2) 3 . . . ?
N1 N2 C2 N3 1.4(4) . . . . ?
C3 N2 C2 N3 -178.0(3) . . . . ?
C2 N2 C3 C4 -111.0(4) . . . . ?
N1 N2 C3 C4 69.6(4) . . . . ?
N2 C3 C4 C10 -88.0(3) . . . . ?
N2 C3 C4 C5 93.3(3) . . . . ?
C10 C4 C5 C7 -4.7(4) . . . . ?
C3 C4 C5 C7 174.0(2) . . . . ?
C10 C4 C5 C6 174.8(3) . . . . ?
C3 C4 C5 C6 -6.5(4) . . . . ?
C4 C5 C7 C8 4.8(4) . . . . ?
C6 C5 C7 C8 -174.7(3) . . . . ?
C4 C5 C7 C14 -175.8(2) . . . . ?
C6 C5 C7 C14 4.7(4) . . . . ?
C5 C7 C8 C9 -0.2(4) . . . . ?
C14 C7 C8 C9 -179.5(2) . . . . ?
C5 C7 C8 C13 179.8(3) . . . . ?
C14 C7 C8 C13 0.5(4) . . . . ?
C7 C8 C9 C10 -4.7(4) . . . . ?
C13 C8 C9 C10 175.3(3) . . . . ?
C7 C8 C9 C18 173.1(2) . . . . ?
C13 C8 C9 C18 -6.9(4) . . . . ?
C5 C4 C10 C9 -0.1(4) . . . . ?
C3 C4 C10 C9 -178.8(2) . . . . ?
C5 C4 C10 C11 179.1(3) . . . . ?
C3 C4 C10 C11 0.4(4) . . . . ?
C8 C9 C10 C4 4.8(4) . . . . ?
C18 C9 C10 C4 -173.0(2) . . . . ?
C8 C9 C10 C11 -174.4(3) . . . . ?
C18 C9 C10 C11 7.9(4) . . . . ?
N10 N7 C12 N8 -0.3(4) . . . . ?
C17 N8 C12 N7 -0.1(4) . . . . ?
Fe3 N8 C12 N7 -167.9(2) . . . . ?
C15 N5 C14 C7 16.9(5) . . . . ?
N6 N5 C14 C7 -162.5(3) . . . . ?
C5 C7 C14 N5 -109.0(3) . . . . ?
C8 C7 C14 N5 70.3(3) . . . . ?
C16 N4 C15 N5 0.5(4) . . . . ?
Fe2 N4 C15 N5 -169.5(2) 1_565 . . . ?
N6 N5 C15 N4 0.0(4) . . . . ?
C14 N5 C15 N4 -179.4(3) . . . . ?
N5 N6 C16 N4 0.9(4) . . . . ?
C15 N4 C16 N6 -0.9(4) . . . . ?
Fe2 N4 C16 N6 169.2(2) 1_565 . . . ?
C12 N8 C17 N10 0.4(4) . . . . ?
Fe3 N8 C17 N10 169.3(2) . . . . ?
N7 N10 C17 N8 -0.5(4) . . . . ?
C18 N10 C17 N8 177.1(3) . . . . ?
C17 N10 C18 C9 -109.8(4) . . . . ?
N7 N10 C18 C9 67.6(4) . . . . ?
C8 C9 C18 N10 -92.0(3) . . . . ?
C10 C9 C18 N10 85.8(3) . . . . ?
N14 N13 C20 N12 -0.3(4) . . . . ?
C22 N13 C20 N12 -179.0(3) . . . . ?
C21 N12 C20 N13 0.2(4) . . . . ?
Fe3 N12 C20 N13 -170.4(2) . . . . ?
N13 N14 C21 N12 -0.1(4) . . . . ?
C20 N12 C21 N14 -0.1(4) . . . . ?
Fe3 N12 C21 N14 170.4(2) . . . . ?
C20 N13 C22 C28 23.6(5) . . . . ?
N14 N13 C22 C28 -155.0(3) . . . . ?
N18 N17 C24 N15 0.4(3) . . . . ?
C25 N15 C24 N17 -0.2(4) . . . . ?
Fe1 N15 C24 N17 -174.4(2) . . . . ?
C24 N15 C25 N18 -0.1(3) . . . . ?
Fe1 N15 C25 N18 174.17(19) . . . . ?
N17 N18 C25 N15 0.4(3) . . . . ?
C39 N18 C25 N15 -177.1(3) . . . . ?
C32 C27 C28 C29 2.6(4) . . . . ?
C26 C27 C28 C29 -178.6(3) . . . . ?
C32 C27 C28 C22 -176.4(3) . . . . ?
C26 C27 C28 C22 2.4(4) . . . . ?
N13 C22 C28 C27 -114.6(3) . . . . ?
N13 C22 C28 C29 66.4(3) . . . . ?
C27 C28 C29 C30 1.0(4) . . . . ?
C22 C28 C29 C30 180.0(3) . . . . ?
C27 C28 C29 C37 -178.4(3) . . . . ?
C22 C28 C29 C37 0.6(4) . . . . ?
C28 C29 C30 C31 -4.4(4) . . . . ?
C37 C29 C30 C31 174.9(3) . . . . ?
C28 C29 C30 C34 171.4(3) . . . . ?
C37 C29 C30 C34 -9.2(4) . . . . ?
C29 C30 C31 C32 4.2(4) . . . . ?
C34 C30 C31 C32 -171.6(3) . . . . ?
C29 C30 C31 C33 -175.7(3) . . . . ?
C34 C30 C31 C33 8.5(4) . . . . ?
C28 C27 C32 C31 -2.7(4) . . . . ?
C26 C27 C32 C31 178.5(3) . . . . ?
C28 C27 C32 C39 179.0(3) . . . . ?
C26 C27 C32 C39 0.2(4) . . . . ?
C30 C31 C32 C27 -0.6(4) . . . . ?
C33 C31 C32 C27 179.3(3) . . . . ?
C30 C31 C32 C39 177.6(3) . . . . ?
C33 C31 C32 C39 -2.5(4) . . . . ?
C35 N21 C34 C30 -109.1(3) . . . . ?
N20 N21 C34 C30 68.2(3) . . . . ?
C29 C30 C34 N21 -90.2(3) . . . . ?
C31 C30 C34 N21 85.6(3) . . . . ?
C36 N19 C35 N21 0.2(3) . . . . ?
Fe2 N19 C35 N21 170.42(19) . . . . ?
N20 N21 C35 N19 -0.2(4) . . . . ?
C34 N21 C35 N19 177.3(3) . . . . ?
N21 N20 C36 N19 0.1(4) . . . . ?
C35 N19 C36 N20 -0.2(4) . . . . ?
Fe2 N19 C36 N20 -169.2(2) . . . . ?
C25 N18 C39 C32 -113.3(3) . . . . ?
N17 N18 C39 C32 69.5(3) . . . . ?
C27 C32 C39 N18 88.8(3) . . . . ?
C31 C32 C39 N18 -89.5(3) . . . . ?

_refine_diff_density_max         1.337
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.107



####################################################################### 
# 
# 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_a_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1841131'
_audit_update_record             
;
2018-05-03 deposited with the CCDC.
2018-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H54 Cl6 Fe3 N18 O6'
_chemical_formula_weight         1215.22

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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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                   14.4180(15)
_cell_length_b                   14.4180(15)
_cell_length_c                   21.872(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3937.6(11)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3441
_cell_measurement_theta_min      1.8779
_cell_measurement_theta_max      27.8644

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.183
_shelx_estimated_absorpt_T_min   0.789
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7008
_exptl_absorpt_correction_T_max  0.8088
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6616
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.476
_diffrn_reflns_theta_max         27.867
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2091
_reflns_number_gt                1655
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0553P)²+3.5075P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2091
_refine_ls_number_parameters     107
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1246
_refine_ls_wR_factor_gt          0.1138
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.6667 0.8333 0.3333 0.0317(2) Uani 1 2 d S . P . .
Cl1 Cl 0.53796(7) 0.89853(7) 0.35633(4) 0.0489(3) Uani 1 1 d . . . . .
N2 N 0.72262(19) 0.9194(2) 0.14357(11) 0.0327(6) Uani 1 1 d . . . . .
C2 C 0.8927(2) 0.9722(2) 0.08911(13) 0.0315(6) Uani 1 1 d . . . . .
C3 C 0.9193(2) 0.8917(2) 0.08995(13) 0.0325(7) Uani 1 1 d . . . . .
O1 O 0.79740(19) 0.98094(17) 0.36421(10) 0.0473(6) Uani 1 1 d . . . . .
H1A H 0.7839 0.9961 0.3995 0.071 Uiso 1 1 d R U . . .
H1B H 0.8400 1.0333 0.3419 0.071 Uiso 1 1 d R U . . .
N3 N 0.6170(2) 0.8917(2) 0.14610(12) 0.0395(6) Uani 1 1 d . . . . .
N1 N 0.6780(2) 0.8867(2) 0.23945(11) 0.0362(6) Uani 1 1 d . . . . .
C7 C 0.7564(2) 0.9152(3) 0.19917(13) 0.0381(7) Uani 1 1 d . . . . .
H7 H 0.8254 0.9302 0.2087 0.046 Uiso 1 1 calc R U . . .
C8 C 0.7759(2) 0.9412(3) 0.08406(13) 0.0359(7) Uani 1 1 d . . . . .
H8A H 0.7709 0.9987 0.0642 0.043 Uiso 1 1 calc R U . . .
H8B H 0.7389 0.8779 0.0586 0.043 Uiso 1 1 calc R U . . .
C9 C 0.8328(3) 0.7749(3) 0.09418(16) 0.0463(8) Uani 1 1 d . . . . .
H9A H 0.7812 0.7669 0.1245 0.069 Uiso 1 1 calc R U . . .
H9B H 0.8645 0.7326 0.1055 0.069 Uiso 1 1 calc R U . . .
H9C H 0.7980 0.7513 0.0553 0.069 Uiso 1 1 calc R U . . .
C10 C 0.5959(3) 0.8735(3) 0.20452(14) 0.0396(7) Uani 1 1 d . . . . .
H10 H 0.5287 0.8530 0.2206 0.048 Uiso 1 1 calc R U . . .


_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 O1 2.128(2) 16_665 ?
Fe1 O1 2.128(2) . ?
Fe1 N1 2.170(2) . ?
Fe1 N1 2.170(2) 16_665 ?
Fe1 Cl1 2.5148(8) . ?
Fe1 Cl1 2.5148(9) 16_665 ?
N2 C7 1.323(4) . ?
N2 N3 1.368(3) . ?
N2 C8 1.463(4) . ?
C2 C3 1.392(4) . ?
C2 C3 1.404(4) 3_675 ?
C2 C8 1.516(4) . ?
C3 C2 1.404(4) 2_765 ?
C3 C9 1.517(4) . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8500 . ?
N3 C10 1.309(4) . ?
N1 C7 1.326(4) . ?
N1 C10 1.340(4) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9300 . ?

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
O1 Fe1 O1 180.0 16_665 . ?
O1 Fe1 N1 85.77(9) 16_665 . ?
O1 Fe1 N1 94.23(9) . . ?
O1 Fe1 N1 94.23(9) 16_665 16_665 ?
O1 Fe1 N1 85.77(9) . 16_665 ?
N1 Fe1 N1 180.0 . 16_665 ?
O1 Fe1 Cl1 89.27(7) 16_665 . ?
O1 Fe1 Cl1 90.74(7) . . ?
N1 Fe1 Cl1 89.74(7) . . ?
N1 Fe1 Cl1 90.26(7) 16_665 . ?
O1 Fe1 Cl1 90.73(7) 16_665 16_665 ?
O1 Fe1 Cl1 89.26(7) . 16_665 ?
N1 Fe1 Cl1 90.26(7) . 16_665 ?
N1 Fe1 Cl1 89.74(7) 16_665 16_665 ?
Cl1 Fe1 Cl1 180.0 . 16_665 ?
C7 N2 N3 109.3(2) . . ?
C7 N2 C8 131.4(3) . . ?
N3 N2 C8 119.1(2) . . ?
C3 C2 C3 121.0(3) . 3_675 ?
C3 C2 C8 118.9(3) . . ?
C3 C2 C8 120.0(3) 3_675 . ?
C2 C3 C2 119.0(3) . 2_765 ?
C2 C3 C9 120.7(3) . . ?
C2 C3 C9 120.3(3) 2_765 . ?
Fe1 O1 H1A 110.0 . . ?
Fe1 O1 H1B 126.3 . . ?
H1A O1 H1B 116.7 . . ?
C10 N3 N2 102.2(2) . . ?
C7 N1 C10 102.7(3) . . ?
C7 N1 Fe1 129.8(2) . . ?
C10 N1 Fe1 125.8(2) . . ?
N2 C7 N1 110.4(3) . . ?
N2 C7 H7 124.8 . . ?
N1 C7 H7 124.8 . . ?
N2 C8 C2 112.6(2) . . ?
N2 C8 H8A 109.1 . . ?
C2 C8 H8A 109.1 . . ?
N2 C8 H8B 109.1 . . ?
C2 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 N1 115.3(3) . . ?
N3 C10 H10 122.3 . . ?
N1 C10 H10 122.3 . . ?

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
C3 C2 C3 C2 -2.6(6) 3_675 . . 2_765 ?
C8 C2 C3 C2 174.37(18) . . . 2_765 ?
C3 C2 C3 C9 175.1(2) 3_675 . . . ?
C8 C2 C3 C9 -8.0(4) . . . . ?
C7 N2 N3 C10 0.5(3) . . . . ?
C8 N2 N3 C10 177.0(3) . . . . ?
N3 N2 C7 N1 -0.6(4) . . . . ?
C8 N2 C7 N1 -176.5(3) . . . . ?
C10 N1 C7 N2 0.4(4) . . . . ?
Fe1 N1 C7 N2 166.1(2) . . . . ?
C7 N2 C8 C2 -5.2(5) . . . . ?
N3 N2 C8 C2 179.2(2) . . . . ?
C3 C2 C8 N2 86.9(3) . . . . ?
C3 C2 C8 N2 -96.1(3) 3_675 . . . ?
N2 N3 C10 N1 -0.2(4) . . . . ?
C7 N1 C10 N3 -0.1(4) . . . . ?
Fe1 N1 C10 N3 -166.5(2) . . . . ?

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
O1 H1A N3 0.85 2.00 2.841(3) 169.4 5_665
O1 H1B Cl1 0.85 2.35 3.167(2) 161.9 18_655

_refine_diff_density_max         0.399
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.067



####################################################################### 
# 
# 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_a_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1841154'
_audit_update_record             
;
2018-05-03 deposited with the CCDC.
2018-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77 H85 Fe3 N41 O S5'
_chemical_formula_weight         1928.70

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

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

_cell_length_a                   23.848(13)
_cell_length_b                   17.081(3)
_cell_length_c                   16.644(3)
_cell_angle_alpha                90
_cell_angle_beta                 134.258(16)
_cell_angle_gamma                90
_cell_volume                     4856(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7683
_cell_measurement_theta_min      1.6860
_cell_measurement_theta_max      27.8884

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.614
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7857
_exptl_absorpt_correction_T_max  0.9553
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14796
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.385
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             8294
_reflns_number_gt                6843
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_max     0.936
_reflns_Friedel_fraction_full    0.936

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0915P)²+1.0273P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2058 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8294
_refine_ls_number_parameters     576
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1473
_refine_ls_wR_factor_gt          0.1357
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_restrained_S_all      0.888
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.25572(8) 1.0000 0.0339(4) Uani 1 2 d S T P . .
Fe2 Fe 0.0000 -0.01601(9) 0.5000 0.0360(3) Uani 1 2 d S T P . .
Fe3 Fe 0.0000 0.48392(9) 0.5000 0.0367(3) Uani 1 2 d S T P . .
S1 S -0.04740(17) 0.70161(16) 0.6257(2) 0.0776(8) Uani 1 1 d . . . . .
S2 S 0.5000 0.55017(18) 1.0000 0.0507(7) Uani 1 2 d S T P . .
S3 S 0.17309(16) 0.20169(16) 0.7202(2) 0.0767(8) Uani 1 1 d . . . . .
N1 N 0.2503(4) -0.0689(4) 0.2854(7) 0.059(2) Uani 1 1 d . . . . .
N2 N 0.2582(3) -0.0022(3) 0.3359(5) 0.0361(14) Uani 1 1 d . . . . .
N3 N 0.3726(3) -0.0215(4) 0.3974(5) 0.0437(14) Uani 1 1 d . . . . .
N4 N 0.3359(4) 0.2825(4) 0.3123(6) 0.0547(18) Uani 1 1 d . . . . .
N5 N 0.2920(3) 0.3363(4) 0.3088(5) 0.0403(15) Uani 1 1 d . . . . .
N6 N 0.4090(3) 0.3882(4) 0.4185(5) 0.0467(17) Uani 1 1 d . . . . .
N7 N 0.2989(3) 0.2635(4) 0.6445(4) 0.0372(14) Uani 1 1 d . . . . .
N8 N 0.3438(4) 0.3198(4) 0.6548(5) 0.0472(16) Uani 1 1 d . . . . .
N9 N 0.4089(3) 0.2622(4) 0.8178(4) 0.0424(15) Uani 1 1 d . . . . .
N10 N 0.4092(3) 0.2620(4) 1.0005(4) 0.0393(14) Uani 1 1 d . . . . .
N11 N 0.3099(3) 0.3207(4) 0.9654(5) 0.0481(16) Uani 1 1 d . . . . .
N12 N 0.3454(3) 0.2642(4) 1.0472(4) 0.0349(13) Uani 1 1 d . . . . .
N13 N 0.0772(3) -0.0011(3) 0.8197(4) 0.0361(14) Uani 1 1 d . . . . .
N14 N 0.0343(4) -0.0690(4) 0.7840(6) 0.0577(19) Uani 1 1 d . . . . .
N15 N 0.0249(4) -0.0208(4) 0.6525(5) 0.0464(15) Uani 1 1 d . . . . .
N16 N -0.0234(4) 0.2819(4) 0.6401(5) 0.0545(18) Uani 1 1 d . . . . .
N17 N 0.0166(3) 0.3371(4) 0.7247(5) 0.0442(15) Uani 1 1 d . . . . .
N18 N 0.0100(3) 0.3890(4) 0.6005(5) 0.0445(16) Uani 1 1 d . . . . .
N19 N 0.0895(4) 0.0726(5) 0.5753(6) 0.058(2) Uani 1 1 d . . . . .
N20 N 0.5000 0.3839(7) 1.0000 0.054(3) Uani 1 2 d S T P . .
N21 N 0.0151(4) 0.5729(5) 0.6056(7) 0.059(2) Uani 1 1 d . . . . .
C1 C 0.1404(4) 0.1181(4) 0.9401(5) 0.0328(15) Uani 1 1 d . . . . .
C2 C 0.0811(4) 0.1763(4) 0.8827(5) 0.0353(16) Uani 1 1 d . . . . .
C3 C 0.0993(4) 0.2563(4) 0.8966(5) 0.0351(15) Uani 1 1 d . . . . .
C4 C 0.1791(4) 0.2825(4) 0.9732(6) 0.0383(17) Uani 1 1 d . . . . .
C5 C 0.2367(4) 0.2244(4) 1.0263(5) 0.0337(15) Uani 1 1 d . . . . .
C6 C 0.2195(4) 0.1435(4) 1.0098(5) 0.0335(16) Uani 1 1 d . . . . .
C7 C 0.2825(5) 0.0810(6) 1.0637(9) 0.064(3) Uani 1 1 d . . . . .
H7A H 0.2627 0.0371 1.0141 0.096 Uiso 1 1 d R U . . .
H7B H 0.3262 0.1033 1.0795 0.096 Uiso 1 1 d R U . . .
H7C H 0.2989 0.0637 1.1324 0.096 Uiso 1 1 d R U . . .
C8 C 0.3216(4) 0.2504(4) 1.1046(6) 0.0387(16) Uani 1 1 d . . . . .
H8A H 0.3545 0.2103 1.1613 0.046 Uiso 1 1 d R U . . .
H8B H 0.3288 0.2981 1.1425 0.046 Uiso 1 1 d R U . . .
C9 C 0.1991(5) 0.3696(5) 0.9951(8) 0.055(2) Uani 1 1 d . . . . .
H9A H 0.1925 0.3919 0.9360 0.082 Uiso 1 1 d R U . . .
H9B H 0.1652 0.3957 0.9984 0.082 Uiso 1 1 d R U . . .
H9C H 0.2525 0.3758 1.0653 0.082 Uiso 1 1 d R U . . .
C10 C 0.1195(4) 0.0314(4) 0.9288(6) 0.0392(17) Uani 1 1 d . . . . .
H10A H 0.0883 0.0247 0.9458 0.047 Uiso 1 1 d R U . . .
H10B H 0.1674 0.0016 0.9834 0.047 Uiso 1 1 d R U . . .
C11 C -0.0047(4) 0.1493(5) 0.8024(7) 0.050(2) Uani 1 1 d . . . . .
H11A H -0.0205 0.1283 0.7356 0.075 Uiso 1 1 d R U . . .
H11B H -0.0101 0.1098 0.8376 0.075 Uiso 1 1 d R U . . .
H11C H -0.0371 0.1934 0.7833 0.075 Uiso 1 1 d R U . . .
C12 C 0.0352(5) 0.3205(5) 0.8262(6) 0.048(2) Uani 1 1 d . . . . .
H12A H 0.0527 0.3681 0.8700 0.058 Uiso 1 1 d R U . . .
H12B H -0.0116 0.3025 0.8069 0.058 Uiso 1 1 d R U . . .
C13 C 0.4034(4) 0.2297(5) 1.0653(5) 0.0393(16) Uani 1 1 d . . . . .
H13 H 0.4346 0.1892 1.1158 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3509(4) 0.3157(5) 0.9421(6) 0.0464(19) Uani 1 1 d . . . . .
H14 H 0.3411 0.3474 0.8880 0.056 Uiso 1 1 calc R U . . .
C15 C 0.0349(4) 0.3986(5) 0.6988(6) 0.0465(18) Uani 1 1 d . . . . .
H15 H 0.0617 0.4425 0.7441 0.056 Uiso 1 1 calc R U . . .
C16 C -0.0256(5) 0.3153(5) 0.5691(7) 0.050(2) Uani 1 1 d . . . . .
H16 H -0.0493 0.2920 0.5011 0.060 Uiso 1 1 calc R U . . .
C17 C 0.0726(5) 0.0238(5) 0.7416(6) 0.0442(18) Uani 1 1 d . . . . .
H17 H 0.0992 0.0670 0.7478 0.053 Uiso 1 1 calc R U . . .
C18 C 0.0041(5) -0.0783(5) 0.6851(7) 0.057(2) Uani 1 1 d . . . . .
H18 H -0.0289 -0.1198 0.6392 0.068 Uiso 1 1 calc R U . . .
C19 C 0.1219(5) 0.1260(5) 0.6320(7) 0.051(2) Uani 1 1 d . . . . .
C20 C -0.0097(5) 0.6264(5) 0.6129(7) 0.051(2) Uani 1 1 d . . . . .
C21 C 0.5000 0.4531(8) 1.0000 0.043(3) Uani 1 2 d S T P . .
C22 C 0.2098(3) 0.2239(4) 0.4463(5) 0.0322(15) Uani 1 1 d . . . . .
C23 C 0.2058(4) 0.2822(4) 0.3842(5) 0.0358(16) Uani 1 1 d . . . . .
C24 C 0.2026(3) 0.2565(5) 0.3018(5) 0.0369(16) Uani 1 1 d . . . . .
C25 C 0.1978(4) 0.1769(4) 0.2780(5) 0.0337(16) Uani 1 1 d . . . . .
C26 C 0.2009(4) 0.1185(4) 0.3418(5) 0.0341(15) Uani 1 1 d . . . . .
C27 C 0.2095(4) 0.1425(4) 0.4288(6) 0.0351(16) Uani 1 1 d . . . . .
C28 C 0.2180(6) 0.0813(6) 0.5011(7) 0.066(3) Uani 1 1 d . . . . .
H28A H 0.2548 0.0428 0.5195 0.099 Uiso 1 1 d R U . . .
H28B H 0.2370 0.1047 0.5688 0.099 Uiso 1 1 d R U . . .
H28C H 0.1684 0.0568 0.4615 0.099 Uiso 1 1 d R U . . .
C29 C 0.1910(4) 0.0317(4) 0.3114(6) 0.0391(17) Uani 1 1 d . . . . .
H29A H 0.1443 0.0248 0.2324 0.047 Uiso 1 1 d R U . . .
H29B H 0.1836 0.0030 0.3537 0.047 Uiso 1 1 d R U . . .
C30 C 0.1927(5) 0.1493(5) 0.1877(6) 0.047(2) Uani 1 1 d . . . . .
H30A H 0.2161 0.1882 0.1770 0.071 Uiso 1 1 d R U . . .
H30B H 0.2202 0.1006 0.2091 0.071 Uiso 1 1 d R U . . .
H30C H 0.1389 0.1423 0.1191 0.071 Uiso 1 1 d R U . . .
C31 C 0.2090(4) 0.3196(5) 0.2434(6) 0.0442(18) Uani 1 1 d . . . . .
H31A H 0.1826 0.3671 0.2340 0.053 Uiso 1 1 d R U . . .
H31B H 0.1838 0.3008 0.1696 0.053 Uiso 1 1 d R U . . .
C32 C 0.2035(5) 0.3692(5) 0.4022(7) 0.057(2) Uani 1 1 d . . . . .
H32A H 0.1715 0.3961 0.3316 0.085 Uiso 1 1 d R U . . .
H32B H 0.1817 0.3760 0.4331 0.085 Uiso 1 1 d R U . . .
H32C H 0.2556 0.3902 0.4530 0.085 Uiso 1 1 d R U . . .
C33 C 0.2171(3) 0.2500(5) 0.5388(5) 0.0401(17) Uani 1 1 d . . . . .
H33A H 0.1944 0.2103 0.5506 0.048 Uiso 1 1 d R U . . .
H33B H 0.1876 0.2980 0.5169 0.048 Uiso 1 1 d R U . . .
C34 C 0.3386(4) 0.2295(5) 0.7425(5) 0.0425(17) Uani 1 1 d . . . . .
H34 H 0.3202 0.1891 0.7566 0.051 Uiso 1 1 calc R U . . .
C35 C 0.4089(4) 0.3173(5) 0.7593(6) 0.0439(19) Uani 1 1 d . . . . .
H35 H 0.4513 0.3499 0.7910 0.053 Uiso 1 1 calc R U . . .
C36 C 0.4052(5) 0.3148(5) 0.3794(7) 0.050(2) Uani 1 1 d . . . . .
H36 H 0.4483 0.2905 0.3994 0.060 Uiso 1 1 calc R U . . .
C37 C 0.3361(4) 0.3988(5) 0.3711(6) 0.0469(18) Uani 1 1 d . . . . .
H37 H 0.3182 0.4432 0.3799 0.056 Uiso 1 1 calc R U . . .
C38 C 0.3307(4) 0.0255(5) 0.4027(7) 0.0444(19) Uani 1 1 d . . . . .
H38 H 0.3493 0.0706 0.4462 0.053 Uiso 1 1 calc R U . . .
C39 C 0.3202(5) -0.0785(5) 0.3251(8) 0.058(2) Uani 1 1 d . . . . .
H39 H 0.3332 -0.1208 0.3055 0.070 Uiso 1 1 calc R U . . .
O1 O 0.5000 0.1217(8) 1.0000 0.099(4) Uani 1 2 d S T P . .
H1A H 0.4679 0.1057 1.0006 0.149 Uiso 0.5 1 calc R U P . .


_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 N20 2.190(12) . ?
Fe1 N9 2.176(5) 2_657 ?
Fe1 N9 2.176(5) . ?
Fe1 N10 2.174(5) 2_657 ?
Fe1 N10 2.174(5) . ?
Fe1 O1 2.290(14) . ?
Fe2 N15 2.168(6) . ?
Fe2 N15 2.168(6) 2_556 ?
Fe2 N19 2.164(8) . ?
Fe2 N19 2.164(8) 2_556 ?
Fe2 N6 2.262(7) 3_445 ?
Fe2 N6 2.262(7) 4_546 ?
Fe3 N21 2.155(8) . ?
Fe3 N21 2.155(8) 2_556 ?
Fe3 N3 2.217(6) 4_556 ?
Fe3 N3 2.217(6) 3_455 ?
Fe3 N18 2.220(6) 2_556 ?
Fe3 N18 2.220(6) . ?
S1 C20 1.666(10) . ?
S2 C21 1.658(14) . ?
S3 C19 1.678(10) . ?
N1 C39 1.306(10) . ?
N1 N2 1.349(9) . ?
N2 C38 1.329(9) . ?
N2 C29 1.469(8) . ?
N3 C38 1.331(9) . ?
N3 C39 1.363(10) . ?
N3 Fe3 2.217(6) 3_545 ?
N4 C36 1.305(10) . ?
N4 N5 1.363(9) . ?
N5 C37 1.342(10) . ?
N5 C31 1.475(9) . ?
N6 C37 1.328(10) . ?
N6 C36 1.386(11) . ?
N6 Fe2 2.261(7) 3 ?
N7 N8 1.358(8) . ?
N7 C34 1.319(9) . ?
N7 C33 1.470(8) . ?
N8 C35 1.291(9) . ?
N9 C34 1.326(9) . ?
N9 C35 1.355(9) . ?
N10 C13 1.303(9) . ?
N10 C14 1.354(9) . ?
N11 C14 1.281(9) . ?
N11 N12 1.376(8) . ?
N12 C13 1.330(9) . ?
N12 C8 1.432(8) . ?
N13 C17 1.298(9) . ?
N13 N14 1.377(8) . ?
N13 C10 1.437(9) . ?
N14 C18 1.265(10) . ?
N15 C17 1.311(10) . ?
N15 C18 1.371(10) . ?
N16 C16 1.280(10) . ?
N16 N17 1.379(9) . ?
N17 C15 1.321(10) . ?
N17 C12 1.444(9) . ?
N18 C15 1.303(10) . ?
N18 C16 1.401(11) . ?
N19 C19 1.140(11) . ?
N20 C21 1.181(15) . ?
N21 C20 1.139(11) . ?
C1 C6 1.427(10) . ?
C1 C2 1.421(10) . ?
C1 C10 1.532(10) . ?
C2 C3 1.402(10) . ?
C2 C11 1.539(9) . ?
C3 C4 1.436(9) . ?
C3 C12 1.554(10) . ?
C4 C5 1.399(10) . ?
C4 C9 1.526(10) . ?
C5 C6 1.413(11) . ?
C5 C8 1.520(9) . ?
C6 C7 1.524(10) . ?
C7 H7A 0.9601 . ?
C7 H7B 0.9599 . ?
C7 H7C 0.9602 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9698 . ?
C9 H9A 0.9599 . ?
C9 H9B 0.9601 . ?
C9 H9C 0.9599 . ?
C10 H10A 0.9702 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9599 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9703 . ?
C12 H12B 0.9698 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C22 C23 1.390(10) . ?
C22 C27 1.419(10) . ?
C22 C33 1.493(9) . ?
C23 C24 1.391(9) . ?
C23 C32 1.524(10) . ?
C24 C25 1.399(11) . ?
C24 C31 1.529(10) . ?
C25 C26 1.421(10) . ?
C25 C30 1.497(9) . ?
C26 C27 1.377(10) . ?
C26 C29 1.530(10) . ?
C27 C28 1.496(11) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9599 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9701 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9702 . ?
C31 H31B 0.9699 . ?
C32 H32A 0.9601 . ?
C32 H32B 0.9602 . ?
C32 H32C 0.9598 . ?
C33 H33A 0.9703 . ?
C33 H33B 0.9701 . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
O1 H1A 0.8200 . ?

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
N20 Fe1 N9 87.10(18) . 2_657 ?
N20 Fe1 N9 87.10(18) . . ?
N9 Fe1 N9 174.2(4) 2_657 . ?
N20 Fe1 N10 87.17(17) . 2_657 ?
N9 Fe1 N10 88.5(2) 2_657 2_657 ?
N9 Fe1 N10 91.2(2) . 2_657 ?
N20 Fe1 N10 87.17(17) . . ?
N9 Fe1 N10 91.2(2) 2_657 . ?
N9 Fe1 N10 88.5(2) . . ?
N10 Fe1 N10 174.3(3) 2_657 . ?
N20 Fe1 O1 180.0 . . ?
N9 Fe1 O1 92.90(18) 2_657 . ?
N9 Fe1 O1 92.90(18) . . ?
N10 Fe1 O1 92.83(17) 2_657 . ?
N10 Fe1 O1 92.83(17) . . ?
N15 Fe2 N15 175.7(4) . 2_556 ?
N15 Fe2 N19 89.7(3) . . ?
N15 Fe2 N19 93.4(3) 2_556 . ?
N15 Fe2 N19 93.4(3) . 2_556 ?
N15 Fe2 N19 89.7(3) 2_556 2_556 ?
N19 Fe2 N19 91.2(4) . 2_556 ?
N15 Fe2 N6 92.2(2) . 3_445 ?
N15 Fe2 N6 84.6(2) 2_556 3_445 ?
N19 Fe2 N6 177.2(3) . 3_445 ?
N19 Fe2 N6 90.8(3) 2_556 3_445 ?
N15 Fe2 N6 84.6(2) . 4_546 ?
N15 Fe2 N6 92.3(2) 2_556 4_546 ?
N19 Fe2 N6 90.8(3) . 4_546 ?
N19 Fe2 N6 177.2(3) 2_556 4_546 ?
N6 Fe2 N6 87.3(4) 3_445 4_546 ?
N21 Fe3 N21 90.3(5) . 2_556 ?
N21 Fe3 N3 92.4(3) . 4_556 ?
N21 Fe3 N3 90.9(2) 2_556 4_556 ?
N21 Fe3 N3 90.9(2) . 3_455 ?
N21 Fe3 N3 92.4(3) 2_556 3_455 ?
N3 Fe3 N3 175.2(4) 4_556 3_455 ?
N21 Fe3 N18 176.9(3) . 2_556 ?
N21 Fe3 N18 91.8(3) 2_556 2_556 ?
N3 Fe3 N18 85.3(2) 4_556 2_556 ?
N3 Fe3 N18 91.2(2) 3_455 2_556 ?
N21 Fe3 N18 91.8(3) . . ?
N21 Fe3 N18 176.9(3) 2_556 . ?
N3 Fe3 N18 91.2(2) 4_556 . ?
N3 Fe3 N18 85.3(2) 3_455 . ?
N18 Fe3 N18 86.2(4) 2_556 . ?
C39 N1 N2 102.5(6) . . ?
C38 N2 N1 110.9(6) . . ?
C38 N2 C29 128.5(6) . . ?
N1 N2 C29 120.6(6) . . ?
C38 N3 C39 102.8(6) . . ?
C38 N3 Fe3 127.7(5) . 3_545 ?
C39 N3 Fe3 128.9(5) . 3_545 ?
C36 N4 N5 103.1(7) . . ?
C37 N5 N4 109.8(6) . . ?
C37 N5 C31 130.4(7) . . ?
N4 N5 C31 119.8(6) . . ?
C37 N6 C36 102.3(6) . . ?
C37 N6 Fe2 124.6(6) . 3 ?
C36 N6 Fe2 131.2(5) . 3 ?
N8 N7 C34 109.5(5) . . ?
N8 N7 C33 122.2(6) . . ?
C34 N7 C33 128.2(6) . . ?
C35 N8 N7 104.4(6) . . ?
C34 N9 C35 104.3(6) . . ?
C34 N9 Fe1 132.1(5) . . ?
C35 N9 Fe1 122.4(5) . . ?
C13 N10 C14 103.4(6) . . ?
C13 N10 Fe1 131.6(5) . . ?
C14 N10 Fe1 123.9(5) . . ?
C14 N11 N12 100.4(6) . . ?
C13 N12 N11 111.1(5) . . ?
C13 N12 C8 127.6(6) . . ?
N11 N12 C8 121.3(6) . . ?
C17 N13 N14 109.1(6) . . ?
C17 N13 C10 129.3(6) . . ?
N14 N13 C10 121.6(6) . . ?
C18 N14 N13 104.1(6) . . ?
C17 N15 C18 103.8(6) . . ?
C17 N15 Fe2 127.9(5) . . ?
C18 N15 Fe2 127.7(5) . . ?
C16 N16 N17 101.1(7) . . ?
C15 N17 N16 111.2(6) . . ?
C15 N17 C12 129.5(7) . . ?
N16 N17 C12 119.3(7) . . ?
C15 N18 C16 102.0(6) . . ?
C15 N18 Fe3 124.7(6) . . ?
C16 N18 Fe3 131.1(5) . . ?
C19 N19 Fe2 149.8(7) . . ?
C21 N20 Fe1 180.0 . . ?
C20 N21 Fe3 148.0(7) . . ?
C6 C1 C2 117.6(6) . . ?
C6 C1 C10 121.8(6) . . ?
C2 C1 C10 120.5(6) . . ?
C3 C2 C1 121.5(6) . . ?
C3 C2 C11 120.4(7) . . ?
C1 C2 C11 118.0(7) . . ?
C2 C3 C4 121.1(6) . . ?
C2 C3 C12 122.4(6) . . ?
C4 C3 C12 116.5(7) . . ?
C5 C4 C3 116.6(7) . . ?
C5 C4 C9 122.3(6) . . ?
C3 C4 C9 121.1(6) . . ?
C4 C5 C6 123.2(6) . . ?
C4 C5 C8 117.8(6) . . ?
C6 C5 C8 119.0(6) . . ?
C1 C6 C5 119.7(6) . . ?
C1 C6 C7 117.7(7) . . ?
C5 C6 C7 122.6(7) . . ?
C6 C7 H7A 110.4 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.4 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N12 C8 C5 112.8(5) . . ?
N12 C8 H8A 109.6 . . ?
C5 C8 H8A 108.6 . . ?
N12 C8 H8B 108.7 . . ?
C5 C8 H8B 109.2 . . ?
H8A C8 H8B 107.8 . . ?
C4 C9 H9A 110.0 . . ?
C4 C9 H9B 109.3 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.1 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N13 C10 C1 114.2(5) . . ?
N13 C10 H10A 108.6 . . ?
C1 C10 H10A 109.2 . . ?
N13 C10 H10B 108.1 . . ?
C1 C10 H10B 108.7 . . ?
H10A C10 H10B 107.8 . . ?
C2 C11 H11A 109.2 . . ?
C2 C11 H11B 110.2 . . ?
H11A C11 H11B 109.5 . . ?
C2 C11 H11C 109.1 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N17 C12 C3 111.0(6) . . ?
N17 C12 H12A 109.5 . . ?
C3 C12 H12A 110.1 . . ?
N17 C12 H12B 109.4 . . ?
C3 C12 H12B 108.9 . . ?
H12A C12 H12B 108.0 . . ?
N10 C13 N12 108.6(6) . . ?
N10 C13 H13 125.7 . . ?
N12 C13 H13 125.7 . . ?
N11 C14 N10 116.5(7) . . ?
N11 C14 H14 121.8 . . ?
N10 C14 H14 121.8 . . ?
N18 C15 N17 110.1(7) . . ?
N18 C15 H15 124.9 . . ?
N17 C15 H15 124.9 . . ?
N16 C16 N18 115.5(8) . . ?
N16 C16 H16 122.2 . . ?
N18 C16 H16 122.2 . . ?
N13 C17 N15 109.9(7) . . ?
N13 C17 H17 125.0 . . ?
N15 C17 H17 125.0 . . ?
N14 C18 N15 112.9(7) . . ?
N14 C18 H18 123.5 . . ?
N15 C18 H18 123.5 . . ?
N19 C19 S3 177.3(9) . . ?
N21 C20 S1 177.1(8) . . ?
N20 C21 S2 180.0 . . ?
C23 C22 C27 124.3(6) . . ?
C23 C22 C33 116.7(7) . . ?
C27 C22 C33 119.0(6) . . ?
C22 C23 C24 115.8(6) . . ?
C22 C23 C32 123.1(6) . . ?
C24 C23 C32 121.1(7) . . ?
C25 C24 C23 121.5(7) . . ?
C25 C24 C31 122.0(6) . . ?
C23 C24 C31 116.4(7) . . ?
C24 C25 C26 121.3(6) . . ?
C24 C25 C30 121.5(7) . . ?
C26 C25 C30 117.1(7) . . ?
C27 C26 C25 118.0(7) . . ?
C27 C26 C29 120.8(7) . . ?
C25 C26 C29 121.2(6) . . ?
C26 C27 C22 118.9(7) . . ?
C26 C27 C28 118.3(7) . . ?
C22 C27 C28 122.8(7) . . ?
C27 C28 H28A 108.5 . . ?
C27 C28 H28B 109.9 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 110.0 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 C26 113.8(5) . . ?
N2 C29 H29A 109.0 . . ?
C26 C29 H29A 109.5 . . ?
N2 C29 H29B 108.4 . . ?
C26 C29 H29B 108.4 . . ?
H29A C29 H29B 107.6 . . ?
C25 C30 H30A 108.6 . . ?
C25 C30 H30B 110.2 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.7 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 C24 110.1(5) . . ?
N5 C31 H31A 110.1 . . ?
C24 C31 H31A 110.5 . . ?
N5 C31 H31B 109.1 . . ?
C24 C31 H31B 108.8 . . ?
H31A C31 H31B 108.2 . . ?
C23 C32 H32A 109.5 . . ?
C23 C32 H32B 109.3 . . ?
H32A C32 H32B 109.5 . . ?
C23 C32 H32C 109.7 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N7 C33 C22 112.5(5) . . ?
N7 C33 H33A 109.3 . . ?
C22 C33 H33A 108.6 . . ?
N7 C33 H33B 109.0 . . ?
C22 C33 H33B 109.5 . . ?
H33A C33 H33B 107.8 . . ?
N9 C34 N7 109.0(7) . . ?
N9 C34 H34 125.5 . . ?
N7 C34 H34 125.5 . . ?
N8 C35 N9 112.8(6) . . ?
N8 C35 H35 123.6 . . ?
N9 C35 H35 123.6 . . ?
N4 C36 N6 114.5(7) . . ?
N4 C36 H36 122.8 . . ?
N6 C36 H36 122.8 . . ?
N6 C37 N5 110.2(7) . . ?
N6 C37 H37 124.9 . . ?
N5 C37 H37 124.9 . . ?
N3 C38 N2 109.1(6) . . ?
N3 C38 H38 125.4 . . ?
N2 C38 H38 125.4 . . ?
N1 C39 N3 114.6(7) . . ?
N1 C39 H39 122.7 . . ?
N3 C39 H39 122.7 . . ?
Fe1 O1 H1A 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
C39 N1 N2 C38 -0.1(10) . . . . ?
C39 N1 N2 C29 178.1(7) . . . . ?
C36 N4 N5 C37 1.7(9) . . . . ?
C36 N4 N5 C31 -177.8(6) . . . . ?
C34 N7 N8 C35 -0.2(8) . . . . ?
C33 N7 N8 C35 176.0(7) . . . . ?
C14 N11 N12 C13 -0.8(8) . . . . ?
C14 N11 N12 C8 176.8(7) . . . . ?
C17 N13 N14 C18 -2.8(10) . . . . ?
C10 N13 N14 C18 178.1(8) . . . . ?
C16 N16 N17 C15 0.3(9) . . . . ?
C16 N16 N17 C12 -177.3(7) . . . . ?
C6 C1 C2 C3 -2.1(9) . . . . ?
C10 C1 C2 C3 176.5(6) . . . . ?
C6 C1 C2 C11 176.8(6) . . . . ?
C10 C1 C2 C11 -4.7(9) . . . . ?
C1 C2 C3 C4 -2.6(10) . . . . ?
C11 C2 C3 C4 178.6(6) . . . . ?
C1 C2 C3 C12 173.9(6) . . . . ?
C11 C2 C3 C12 -5.0(10) . . . . ?
C2 C3 C4 C5 4.4(9) . . . . ?
C12 C3 C4 C5 -172.3(6) . . . . ?
C2 C3 C4 C9 -175.2(7) . . . . ?
C12 C3 C4 C9 8.1(9) . . . . ?
C3 C4 C5 C6 -1.6(9) . . . . ?
C9 C4 C5 C6 178.0(7) . . . . ?
C3 C4 C5 C8 177.8(5) . . . . ?
C9 C4 C5 C8 -2.6(10) . . . . ?
C2 C1 C6 C5 4.8(9) . . . . ?
C10 C1 C6 C5 -173.7(6) . . . . ?
C2 C1 C6 C7 -175.1(7) . . . . ?
C10 C1 C6 C7 6.3(10) . . . . ?
C4 C5 C6 C1 -3.1(10) . . . . ?
C8 C5 C6 C1 177.5(6) . . . . ?
C4 C5 C6 C7 176.9(7) . . . . ?
C8 C5 C6 C7 -2.5(10) . . . . ?
C13 N12 C8 C5 -121.4(7) . . . . ?
N11 N12 C8 C5 61.4(9) . . . . ?
C4 C5 C8 N12 -86.6(8) . . . . ?
C6 C5 C8 N12 92.8(8) . . . . ?
C17 N13 C10 C1 20.5(11) . . . . ?
N14 N13 C10 C1 -160.6(7) . . . . ?
C6 C1 C10 N13 -112.2(7) . . . . ?
C2 C1 C10 N13 69.4(8) . . . . ?
C15 N17 C12 C3 -106.6(9) . . . . ?
N16 N17 C12 C3 70.5(9) . . . . ?
C2 C3 C12 N17 -89.9(8) . . . . ?
C4 C3 C12 N17 86.7(8) . . . . ?
C14 N10 C13 N12 -1.2(8) . . . . ?
Fe1 N10 C13 N12 166.9(5) . . . . ?
N11 N12 C13 N10 1.3(8) . . . . ?
C8 N12 C13 N10 -176.1(6) . . . . ?
N12 N11 C14 N10 -0.1(9) . . . . ?
C13 N10 C14 N11 0.8(10) . . . . ?
Fe1 N10 C14 N11 -168.5(6) . . . . ?
C16 N18 C15 N17 0.2(8) . . . . ?
Fe3 N18 C15 N17 164.9(5) . . . . ?
N16 N17 C15 N18 -0.3(9) . . . . ?
C12 N17 C15 N18 177.0(7) . . . . ?
N17 N16 C16 N18 -0.2(9) . . . . ?
C15 N18 C16 N16 0.1(9) . . . . ?
Fe3 N18 C16 N16 -163.3(6) . . . . ?
N14 N13 C17 N15 4.0(10) . . . . ?
C10 N13 C17 N15 -177.0(7) . . . . ?
C18 N15 C17 N13 -3.4(10) . . . . ?
Fe2 N15 C17 N13 -174.4(5) . . . . ?
N13 N14 C18 N15 0.6(11) . . . . ?
C17 N15 C18 N14 1.7(11) . . . . ?
Fe2 N15 C18 N14 172.7(6) . . . . ?
C27 C22 C23 C24 -1.2(9) . . . . ?
C33 C22 C23 C24 177.1(5) . . . . ?
C27 C22 C23 C32 177.9(6) . . . . ?
C33 C22 C23 C32 -3.8(9) . . . . ?
C22 C23 C24 C25 4.7(9) . . . . ?
C32 C23 C24 C25 -174.3(7) . . . . ?
C22 C23 C24 C31 -172.2(6) . . . . ?
C32 C23 C24 C31 8.7(9) . . . . ?
C23 C24 C25 C26 -4.1(10) . . . . ?
C31 C24 C25 C26 172.7(6) . . . . ?
C23 C24 C25 C30 178.7(6) . . . . ?
C31 C24 C25 C30 -4.5(10) . . . . ?
C24 C25 C26 C27 -0.5(9) . . . . ?
C30 C25 C26 C27 176.8(6) . . . . ?
C24 C25 C26 C29 176.6(6) . . . . ?
C30 C25 C26 C29 -6.1(9) . . . . ?
C25 C26 C27 C22 3.9(9) . . . . ?
C29 C26 C27 C22 -173.1(6) . . . . ?
C25 C26 C27 C28 -176.1(7) . . . . ?
C29 C26 C27 C28 6.8(10) . . . . ?
C23 C22 C27 C26 -3.2(10) . . . . ?
C33 C22 C27 C26 178.5(6) . . . . ?
C23 C22 C27 C28 176.8(7) . . . . ?
C33 C22 C27 C28 -1.5(10) . . . . ?
C38 N2 C29 C26 17.6(11) . . . . ?
N1 N2 C29 C26 -160.2(7) . . . . ?
C27 C26 C29 N2 -111.4(7) . . . . ?
C25 C26 C29 N2 71.6(8) . . . . ?
C37 N5 C31 C24 -107.8(9) . . . . ?
N4 N5 C31 C24 71.5(8) . . . . ?
C25 C24 C31 N5 -91.2(8) . . . . ?
C23 C24 C31 N5 85.7(8) . . . . ?
N8 N7 C33 C22 63.5(9) . . . . ?
C34 N7 C33 C22 -121.0(8) . . . . ?
C23 C22 C33 N7 -86.5(8) . . . . ?
C27 C22 C33 N7 91.9(8) . . . . ?
C35 N9 C34 N7 -0.1(8) . . . . ?
Fe1 N9 C34 N7 167.2(5) . . . . ?
N8 N7 C34 N9 0.2(8) . . . . ?
C33 N7 C34 N9 -175.8(6) . . . . ?
N7 N8 C35 N9 0.1(9) . . . . ?
C34 N9 C35 N8 0.0(9) . . . . ?
Fe1 N9 C35 N8 -168.9(5) . . . . ?
N5 N4 C36 N6 -1.6(9) . . . . ?
C37 N6 C36 N4 0.9(9) . . . . ?
Fe2 N6 C36 N4 -163.5(6) 3 . . . ?
C36 N6 C37 N5 0.3(8) . . . . ?
Fe2 N6 C37 N5 166.0(5) 3 . . . ?
N4 N5 C37 N6 -1.2(9) . . . . ?
C31 N5 C37 N6 178.1(6) . . . . ?
C39 N3 C38 N2 -0.9(9) . . . . ?
Fe3 N3 C38 N2 -173.4(5) 3_545 . . . ?
N1 N2 C38 N3 0.7(10) . . . . ?
C29 N2 C38 N3 -177.4(7) . . . . ?
N2 N1 C39 N3 -0.5(11) . . . . ?
C38 N3 C39 N1 0.9(11) . . . . ?
Fe3 N3 C39 N1 173.3(6) 3_545 . . . ?

_refine_diff_density_max         0.354
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.056


# start Validation Reply Form
_vrf_PLAT420_a_sq                
;
PROBLEM: D-H Without Acceptor       O1       --H1A            Please Check 
RESPONSE: The possible acceptor might be seriously discordered.
;
# end Validation Reply Form

