# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_x1842sqfin
_database_code_depnum_ccdc_archive 'CCDC 1062660'
_audit_update_record             
;
2015-04-30 deposited with the CCDC.
2016-02-12 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            'C114 H110 Cl Fe3 N6 O22'
_chemical_formula_weight         2119.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   13.3774(7)
_cell_length_b                   17.0481(7)
_cell_length_c                   17.4322(7)
_cell_angle_alpha                118.491(4)
_cell_angle_beta                 99.961(4)
_cell_angle_gamma                100.101(4)
_cell_volume                     3285.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    13226
_cell_measurement_theta_min      3.081
_cell_measurement_theta_max      27.19

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_F_000             1107
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.407
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98597
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.356
_diffrn_reflns_number            55391
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.784
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13416
_reflns_number_gt                9248
_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       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    
;
 SHELXS-2013
 Program for Crystal Structure Analysis (Release 2013-1)
 G. M. Sheldrick, Institüt für Anorganische Chemie der Universität,
 Tammanstrasse 4, D-3400 Göttingen, Germany.
 G. M. Sheldrick, Acta. Cryst., 2008, A64, 112 - 122 
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_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)+(0.0953P)²+1.1599P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13416
_refine_ls_number_parameters     466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1772
_refine_ls_wR_factor_gt          0.1647
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.95238(4) 0.90666(3) 0.76382(3) 0.02325(13) Uani 1 1 d . . . . .
Fe2 Fe 1.0000 1.0000 1.0000 0.02250(15) Uani 1 2 d S . P . .
O1 O 0.8557(2) 0.76652(14) 0.74657(15) 0.0358(6) Uani 1 1 d . . . . .
O2 O 0.98841(16) 0.87546(12) 0.86588(13) 0.0229(4) Uani 1 1 d . . . . .
O3 O 0.9648(2) 0.18597(16) 0.33587(15) 0.0429(6) Uani 1 1 d . . . . .
O4 O 1.1026(2) 0.14415(16) 0.37397(15) 0.0395(6) Uani 1 1 d . . . . .
O5 O 0.9226(2) 0.97608(15) 1.17434(16) 0.0424(6) Uani 1 1 d . . . . .
O6 O 0.89966(17) 0.91485(13) 1.02491(14) 0.0291(5) Uani 1 1 d . . . . .
O7 O 0.1585(2) 1.02434(15) 1.21044(15) 0.0392(6) Uani 1 1 d . . . . .
O8 O 0.13667(17) 0.97962(14) 1.06326(14) 0.0287(5) Uani 1 1 d . . . . .
C1 C 0.9236(3) 0.79240(19) 0.8194(2) 0.0247(6) Uani 1 1 d . . . . .
C2 C 0.9356(2) 0.72717(18) 0.85194(19) 0.0220(6) Uani 1 1 d . . . . .
C3 C 0.8574(3) 0.64241(19) 0.8150(2) 0.0262(7) Uani 1 1 d . . . . .
H3 H 0.7954 0.6246 0.7674 0.031 Uiso 1 1 calc R U . . .
C4 C 0.8706(2) 0.58424(19) 0.8482(2) 0.0248(6) Uani 1 1 d . . . . .
H4 H 0.8167 0.5272 0.8241 0.030 Uiso 1 1 calc R U . . .
C5 C 0.9617(2) 0.60870(18) 0.91606(19) 0.0204(6) Uani 1 1 d . . . . .
C6 C 1.0404(3) 0.69123(19) 0.9491(2) 0.0259(7) Uani 1 1 d . . . . .
H6 H 1.1049 0.7070 0.9934 0.031 Uiso 1 1 calc R U . . .
C7 C 1.0262(2) 0.75110(19) 0.9183(2) 0.0248(6) Uani 1 1 d . . . . .
H7 H 1.0796 0.8088 0.9433 0.030 Uiso 1 1 calc R U . . .
C8 C 0.9786(2) 0.55048(17) 0.95718(18) 0.0184(6) Uani 1 1 d . . . . .
C9 C 0.9963(2) 0.46444(17) 0.90726(19) 0.0181(6) Uani 1 1 d . . . . .
C10 C 0.9970(2) 0.42647(19) 0.8150(2) 0.0244(6) Uani 1 1 d . . . . .
H10 H 0.9818 0.4597 0.7858 0.029 Uiso 1 1 calc R U . . .
C11 C 1.0185(3) 0.3438(2) 0.7667(2) 0.0275(7) Uani 1 1 d . . . . .
C12 C 1.0409(3) 0.2942(2) 0.8113(2) 0.0300(7) Uani 1 1 d . . . . .
H12 H 1.0563 0.2369 0.7787 0.036 Uiso 1 1 calc R U . . .
C13 C 1.0406(2) 0.32692(19) 0.8986(2) 0.0255(7) Uani 1 1 d . . . . .
H13 H 1.0556 0.2919 0.9259 0.031 Uiso 1 1 calc R U . . .
C14 C 1.0184(2) 0.41289(18) 0.95099(19) 0.0193(6) Uani 1 1 d . . . . .
C15 C 1.0236(3) 0.3068(2) 0.6723(2) 0.0319(7) Uani 1 1 d . . . . .
C16 C 0.9518(3) 0.3128(2) 0.6087(2) 0.0403(9) Uani 1 1 d . . . . .
H16 H 0.8993 0.3428 0.6268 0.048 Uiso 1 1 calc R U . . .
C17 C 0.9555(3) 0.2758(2) 0.5201(2) 0.0435(9) Uani 1 1 d . . . . .
H17 H 0.9059 0.2807 0.4777 0.052 Uiso 1 1 calc R U . . .
C18 C 1.0316(3) 0.2313(2) 0.4924(2) 0.0355(8) Uani 1 1 d . . . . .
C19 C 1.1045(3) 0.2274(2) 0.5556(2) 0.0396(8) Uani 1 1 d . . . . .
H19 H 1.1584 0.1992 0.5381 0.048 Uiso 1 1 calc R U . . .
C20 C 1.1000(3) 0.2638(2) 0.6437(2) 0.0367(8) Uani 1 1 d . . . . .
H20 H 1.1503 0.2594 0.6861 0.044 Uiso 1 1 calc R U . . .
C21 C 1.0324(3) 0.1852(2) 0.3950(2) 0.0356(8) Uani 1 1 d . . . . .
C22 C 0.8811(3) 0.91319(19) 1.0919(2) 0.0271(7) Uani 1 1 d . . . . .
C23 C 0.7995(2) 0.82789(19) 1.0725(2) 0.0246(6) Uani 1 1 d . . . . .
C24 C 0.7782(3) 0.8193(2) 1.1437(2) 0.0307(7) Uani 1 1 d . . . . .
H24 H 0.8137 0.8681 1.2053 0.037 Uiso 1 1 calc R U . . .
C25 C 0.7046(3) 0.7386(2) 1.1244(2) 0.0317(7) Uani 1 1 d . . . . .
H25 H 0.6904 0.7327 1.1732 0.038 Uiso 1 1 calc R U . . .
C26 C 0.6523(2) 0.66737(19) 1.0354(2) 0.0266(7) Uani 1 1 d . . . . .
C27 C 0.6737(3) 0.6767(2) 0.9653(2) 0.0352(8) Uani 1 1 d . . . . .
H27 H 0.6383 0.6277 0.9039 0.042 Uiso 1 1 calc R U . . .
C28 C 0.7462(3) 0.7566(2) 0.9832(2) 0.0336(8) Uani 1 1 d . . . . .
H28 H 0.7593 0.7624 0.9340 0.040 Uiso 1 1 calc R U . . .
C29 C 0.5733(2) 0.5808(2) 1.0160(2) 0.0295(7) Uani 1 1 d . . . . .
C30 C 0.4744(2) 0.58509(19) 1.0302(2) 0.0284(7) Uani 1 1 d . . . . .
C31 C 0.4423(2) 0.6672(2) 1.0572(2) 0.0307(7) Uani 1 1 d . . . . .
H31 H 0.4901 0.7211 1.0660 0.037 Uiso 1 1 calc R U . . .
C32 C 0.3461(3) 0.6720(2) 1.0710(2) 0.0306(7) Uani 1 1 d . . . . .
C33 C 0.2742(3) 0.5910(2) 1.0576(2) 0.0344(8) Uani 1 1 d . . . . .
H33 H 0.2075 0.5940 1.0688 0.041 Uiso 1 1 calc R U . . .
C34 C 0.2992(2) 0.5101(2) 1.0292(2) 0.0325(8) Uani 1 1 d . . . . .
H34 H 0.2488 0.4568 1.0190 0.039 Uiso 1 1 calc R U . . .
C35 C 0.3999(2) 0.50287(19) 1.0143(2) 0.0292(7) Uani 1 1 d . . . . .
C36 C 0.3117(2) 0.75700(19) 1.0947(2) 0.0290(7) Uani 1 1 d . . . . .
C37 C 0.2549(3) 0.7871(2) 1.1575(2) 0.0299(7) Uani 1 1 d . . . . .
H37 H 0.2430 0.7563 1.1899 0.036 Uiso 1 1 calc R U . . .
C38 C 0.2157(3) 0.8612(2) 1.1733(2) 0.0321(7) Uani 1 1 d . . . . .
H38 H 0.1798 0.8827 1.2184 0.039 Uiso 1 1 calc R U . . .
C39 C 0.2280(2) 0.90500(19) 1.1243(2) 0.0270(7) Uani 1 1 d . . . . .
C40 C 0.2862(3) 0.8760(2) 1.0623(2) 0.0320(7) Uani 1 1 d . . . . .
H40 H 0.2963 0.9058 1.0288 0.038 Uiso 1 1 calc R U . . .
C41 C 0.3296(3) 0.8042(2) 1.0490(2) 0.0325(7) Uani 1 1 d . . . . .
H41 H 0.3719 0.7869 1.0085 0.039 Uiso 1 1 calc R U . . .
C42 C 0.1702(3) 0.97546(19) 1.1329(2) 0.0275(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O5 2.026(2) 2_777 ?
Fe1 O7 2.031(2) 2_677 ?
Fe1 O4 2.059(2) 2_766 ?
Fe1 O2 2.0920(18) . ?
Fe1 O3 2.325(2) 2_766 ?
Fe1 O1 2.360(2) . ?
Fe2 O6 2.0536(19) . ?
Fe2 O6 2.0536(19) 2_777 ?
Fe2 O8 2.138(2) 2_677 ?
Fe2 O8 2.138(2) 1_655 ?
Fe2 O2 2.2408(19) 2_777 ?
Fe2 O2 2.2408(19) . ?
O1 C1 1.249(4) . ?
O2 C1 1.283(3) . ?
O3 C21 1.254(4) . ?
O3 Fe1 2.325(2) 2_766 ?
O4 C21 1.270(4) . ?
O4 Fe1 2.059(2) 2_766 ?
O5 C22 1.252(4) . ?
O5 Fe1 2.026(2) 2_777 ?
O6 C22 1.248(4) . ?
O7 C42 1.260(4) . ?
O7 Fe1 2.031(2) 2_677 ?
O8 C42 1.259(4) . ?
O8 Fe2 2.138(2) 1_455 ?
C1 C2 1.489(4) . ?
C2 C7 1.366(4) . ?
C2 C3 1.395(4) . ?
C3 C4 1.387(4) . ?
C4 C5 1.381(4) . ?
C5 C6 1.385(4) . ?
C5 C8 1.501(3) . ?
C6 C7 1.386(4) . ?
C8 C9 1.393(4) . ?
C8 C14 1.404(4) 2_767 ?
C9 C10 1.420(4) . ?
C9 C14 1.447(4) . ?
C10 C11 1.369(4) . ?
C11 C12 1.430(4) . ?
C11 C15 1.475(4) . ?
C12 C13 1.349(4) . ?
C13 C14 1.428(4) . ?
C14 C8 1.404(4) 2_767 ?
C15 C20 1.385(5) . ?
C15 C16 1.391(5) . ?
C16 C17 1.376(5) . ?
C17 C18 1.392(5) . ?
C18 C19 1.375(5) . ?
C18 C21 1.496(4) . ?
C19 C20 1.373(4) . ?
C22 C23 1.505(4) . ?
C23 C28 1.384(4) . ?
C23 C24 1.388(4) . ?
C24 C25 1.393(4) . ?
C25 C26 1.378(5) . ?
C26 C27 1.374(4) . ?
C26 C29 1.504(4) . ?
C27 C28 1.386(4) . ?
C29 C30 1.395(4) . ?
C29 C35 1.403(4) 2_667 ?
C30 C31 1.421(4) . ?
C30 C35 1.442(4) . ?
C31 C32 1.358(4) . ?
C32 C33 1.427(4) . ?
C32 C36 1.487(4) . ?
C33 C34 1.352(4) . ?
C34 C35 1.430(4) . ?
C35 C29 1.403(4) 2_667 ?
C36 C37 1.389(4) . ?
C36 C41 1.397(4) . ?
C37 C38 1.377(4) . ?
C38 C39 1.389(4) . ?
C39 C40 1.392(4) . ?
C39 C42 1.502(4) . ?
C40 C41 1.383(4) . ?

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
O5 Fe1 O7 94.98(10) 2_777 2_677 ?
O5 Fe1 O4 110.64(10) 2_777 2_766 ?
O7 Fe1 O4 91.45(9) 2_677 2_766 ?
O5 Fe1 O2 95.14(9) 2_777 . ?
O7 Fe1 O2 107.04(8) 2_677 . ?
O4 Fe1 O2 146.93(8) 2_766 . ?
O5 Fe1 O3 94.09(10) 2_777 2_766 ?
O7 Fe1 O3 151.26(9) 2_677 2_766 ?
O4 Fe1 O3 59.86(9) 2_766 2_766 ?
O2 Fe1 O3 99.21(8) . 2_766 ?
O5 Fe1 O1 153.19(9) 2_777 . ?
O7 Fe1 O1 98.13(9) 2_677 . ?
O4 Fe1 O1 92.35(9) 2_766 . ?
O2 Fe1 O1 58.65(7) . . ?
O3 Fe1 O1 85.51(9) 2_766 . ?
O6 Fe2 O6 180.00(10) . 2_777 ?
O6 Fe2 O8 88.27(8) . 2_677 ?
O6 Fe2 O8 91.73(8) 2_777 2_677 ?
O6 Fe2 O8 91.73(8) . 1_655 ?
O6 Fe2 O8 88.27(8) 2_777 1_655 ?
O8 Fe2 O8 180.0 2_677 1_655 ?
O6 Fe2 O2 90.31(7) . 2_777 ?
O6 Fe2 O2 89.69(7) 2_777 2_777 ?
O8 Fe2 O2 89.46(8) 2_677 2_777 ?
O8 Fe2 O2 90.54(8) 1_655 2_777 ?
O6 Fe2 O2 89.68(7) . . ?
O6 Fe2 O2 90.31(7) 2_777 . ?
O8 Fe2 O2 90.55(8) 2_677 . ?
O8 Fe2 O2 89.45(8) 1_655 . ?
O2 Fe2 O2 180.0 2_777 . ?
C1 O1 Fe1 84.39(17) . . ?
C1 O2 Fe1 95.65(16) . . ?
C1 O2 Fe2 131.41(18) . . ?
Fe1 O2 Fe2 108.52(8) . . ?
C21 O3 Fe1 83.6(2) . 2_766 ?
C21 O4 Fe1 95.2(2) . 2_766 ?
C22 O5 Fe1 131.2(2) . 2_777 ?
C22 O6 Fe2 138.4(2) . . ?
C42 O7 Fe1 125.6(2) . 2_677 ?
C42 O8 Fe2 138.1(2) . 1_455 ?
O1 C1 O2 120.1(2) . . ?
O1 C1 C2 121.5(3) . . ?
O2 C1 C2 118.4(3) . . ?
C7 C2 C3 120.0(2) . . ?
C7 C2 C1 118.6(3) . . ?
C3 C2 C1 121.3(3) . . ?
C4 C3 C2 119.6(3) . . ?
C5 C4 C3 120.5(3) . . ?
C4 C5 C6 119.0(2) . . ?
C4 C5 C8 122.9(2) . . ?
C6 C5 C8 118.1(3) . . ?
C5 C6 C7 120.8(3) . . ?
C2 C7 C6 120.0(3) . . ?
C9 C8 C14 120.6(2) . 2_767 ?
C9 C8 C5 121.1(2) . . ?
C14 C8 C5 118.2(2) 2_767 . ?
C8 C9 C10 122.2(2) . . ?
C8 C9 C14 119.4(2) . . ?
C10 C9 C14 118.4(2) . . ?
C11 C10 C9 122.5(3) . . ?
C10 C11 C12 118.3(3) . . ?
C10 C11 C15 122.3(3) . . ?
C12 C11 C15 119.4(3) . . ?
C13 C12 C11 121.5(3) . . ?
C12 C13 C14 121.7(3) . . ?
C8 C14 C13 122.4(2) 2_767 . ?
C8 C14 C9 119.9(2) 2_767 . ?
C13 C14 C9 117.6(2) . . ?
C20 C15 C16 117.8(3) . . ?
C20 C15 C11 120.7(3) . . ?
C16 C15 C11 121.5(3) . . ?
C17 C16 C15 121.0(3) . . ?
C16 C17 C18 120.3(3) . . ?
C19 C18 C17 118.9(3) . . ?
C19 C18 C21 120.1(3) . . ?
C17 C18 C21 121.0(3) . . ?
C20 C19 C18 120.6(3) . . ?
C19 C20 C15 121.4(3) . . ?
O3 C21 O4 121.2(3) . . ?
O3 C21 C18 121.0(3) . . ?
O4 C21 C18 117.8(3) . . ?
O6 C22 O5 126.6(3) . . ?
O6 C22 C23 117.2(3) . . ?
O5 C22 C23 116.2(3) . . ?
C28 C23 C24 119.4(3) . . ?
C28 C23 C22 120.2(3) . . ?
C24 C23 C22 120.4(3) . . ?
C23 C24 C25 119.6(3) . . ?
C26 C25 C24 120.9(3) . . ?
C27 C26 C25 119.0(3) . . ?
C27 C26 C29 120.8(3) . . ?
C25 C26 C29 120.1(3) . . ?
C26 C27 C28 120.9(3) . . ?
C23 C28 C27 120.2(3) . . ?
C30 C29 C35 120.5(3) . 2_667 ?
C30 C29 C26 119.4(3) . . ?
C35 C29 C26 120.0(3) 2_667 . ?
C29 C30 C31 122.4(3) . . ?
C29 C30 C35 119.4(3) . . ?
C31 C30 C35 118.1(3) . . ?
C32 C31 C30 122.8(3) . . ?
C31 C32 C33 118.6(3) . . ?
C31 C32 C36 122.1(3) . . ?
C33 C32 C36 119.3(3) . . ?
C34 C33 C32 121.1(3) . . ?
C33 C34 C35 121.6(3) . . ?
C29 C35 C34 122.3(3) 2_667 . ?
C29 C35 C30 120.0(3) 2_667 . ?
C34 C35 C30 117.7(3) . . ?
C37 C36 C41 118.7(3) . . ?
C37 C36 C32 121.0(3) . . ?
C41 C36 C32 120.1(3) . . ?
C38 C37 C36 120.5(3) . . ?
C37 C38 C39 121.1(3) . . ?
C38 C39 C40 118.5(3) . . ?
C38 C39 C42 119.5(3) . . ?
C40 C39 C42 121.8(3) . . ?
C41 C40 C39 120.6(3) . . ?
C40 C41 C36 120.4(3) . . ?
O8 C42 O7 126.1(3) . . ?
O8 C42 C39 118.2(3) . . ?
O7 C42 C39 115.7(3) . . ?

_refine_diff_density_max         0.618
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.073


# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.035 0.024 0.458 1978 344 ' 6 DEF, 1 Cl^-^ '
_platon_squeeze_details          
;
All attempts to locate highly disordered solvent molecules failed. The 
electron density for these highly disordered solvent molecules had been 
removed with the SQUEEZE routine implemented in PLATON.

Based on magnetic measurements the oxidation state of all iron cations 
seems to be +3. From the squeeze electron count we suggest to remove the 
electron density of 6 poorly defined and diffuse oriented DEF 
(Diethylformamide) molecules from the unit cell and one chloride anion 
for charge neutrality reasons ((6 x 56) + (1 x 17) = 353 electrons). 

These values correspond well with the estimated "squeezed" electron density 
of 344 electrons. A volume of 322 A³ for one DEF molecule (Approximately 
46 A³ for each non-hydrogen atom) is acceptable for extremely loosely 
packed and disordered solvent molecules. 
;



#------------------------------------------------------------------------------#
#                            END OF DATA BLOCK                                 #
#------------------------------------------------------------------------------#


