# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_smr83
_database_code_depnum_ccdc_archive 'CCDC 1437704'
_audit_update_record             
;
2015-11-18 deposited with the CCDC.
2015-12-18 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H66 Fe4 N6 O12, 6(C H Cl3)'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' 
_chemical_formula_structural     ?
_chemical_formula_sum            'C36 H72 Cl18 Fe4 N6 O12'
_chemical_formula_iupac          ?
_chemical_formula_weight         1642.50
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Fe Fe 0.3463 0.8444 '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'
H H 0.0000 0.0000 '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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   11.4770(12)
_cell_length_b                   11.4866(10)
_cell_length_c                   14.2984(16)
_cell_angle_alpha                89.101(8)
_cell_angle_beta                 74.396(10)
_cell_angle_gamma                70.145(9)
_cell_volume                     1701.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100
_cell_measurement_reflns_used    10120
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_special_details            
;
;

_exptl_crystal_description       ?
_exptl_crystal_colour            'rediish brown'

_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             836
_exptl_absorpt_coefficient_mu    1.594
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA, DIFABS, DELABS
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   empirical
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_T_max  0.899

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Oxford XCALIBUR'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

# number of measured reflections (redundant set)
_diffrn_reflns_number            24358
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0817
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             7809
# number of observed reflections (> n sig(I))
_reflns_number_gt                4271
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0600P)²]         where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall  - refined all H parameters
# refxyz  - refined H coordinates only
# refU    - refined H U only
# noref   - no refinement of H parameters
# constr  - H parameters constrained
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    noref

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         7809
_refine_ls_number_parameters     436
_refine_ls_number_restraints     514
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   0.830
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.070


#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe Uani 1.01732(5) 0.00097(5) 0.10635(4) 1.000 0.0283(2) . .
Fe2 Fe Uani 0.76434(5) 0.06283(5) 0.29128(4) 1.000 0.0268(2) . .
O1 O Uani 0.9402(2) 0.1115(2) 0.01492(18) 1.000 0.0309(8) . .
O2 O Uani 0.8356(2) -0.0519(2) -0.0922(2) 1.000 0.0376(9) . .
O3 O Uani 0.9240(2) 0.1041(2) 0.23226(18) 1.000 0.0339(8) . .
O4 O Uani 0.7793(3) -0.0397(2) 0.39673(19) 1.000 0.0412(10) . .
O5 O Uani 0.8704(2) -0.0586(2) 0.17457(18) 1.000 0.0323(8) . .
O6 O Uani 0.6366(2) 0.2043(2) 0.2631(2) 1.000 0.0394(9) . .
N1 N Uani 0.8416(3) 0.1761(3) -0.1364(2) 1.000 0.0377(11) . .
N2 N Uani 0.7666(3) 0.1981(3) 0.4085(2) 1.000 0.0422(11) . .
N3 N Uani 0.6205(3) -0.0235(3) 0.2656(2) 1.000 0.0333(10) . .
C1 C Uani 0.8492(4) 0.2334(3) 0.0263(3) 1.000 0.0401(14) . .
C2 C Uani 0.8436(4) 0.2763(4) -0.0745(3) 1.000 0.0464(16) . .
C3 C Uani 0.7150(4) 0.1581(4) -0.1072(4) 1.000 0.0525(16) . .
C4 C Uani 0.7373(4) 0.0228(4) -0.1305(4) 1.000 0.0521(16) . .
C5 C Uani 0.8747(5) 0.2018(5) -0.2398(3) 1.000 0.0618(17) . .
C6 C Uani 0.9505(4) 0.1997(4) 0.2746(3) 1.000 0.0468(17) . .
C7 C Uani 0.8311(6) 0.2756(5) 0.3534(4) 0.726(8) 0.0408(19) . .
C8 C Uani 0.8363(9) 0.1119(6) 0.4665(6) 0.726(8) 0.060(3) . .
C9 C Uani 0.7929(6) 0.0034(5) 0.4830(3) 1.000 0.0609(19) . .
C10 C Uani 0.6309(7) 0.2719(7) 0.4673(5) 0.726(8) 0.064(3) . .
C11 C Uani 0.8160(4) -0.1357(4) 0.1375(3) 1.000 0.0405(12) . .
C12 C Uani 0.6679(7) -0.0660(8) 0.1639(5) 0.546(6) 0.042(3) . .
C13 C Uani 0.4956(7) 0.0842(7) 0.2904(7) 0.546(6) 0.045(3) . .
C14 C Uani 0.5269(4) 0.1950(4) 0.2428(4) 1.000 0.0519(14) . .
C15 C Uani 0.5976(8) -0.1232(8) 0.3280(6) 0.546(6) 0.043(3) . .
C15A C Uani 0.5257(11) -0.0360(12) 0.3496(7) 0.454(6) 0.056(4) . .
C10A C Uani 0.6874(19) 0.3350(13) 0.4245(13) 0.274(8) 0.057(6) . .
C7A C Uani 0.9067(16) 0.2000(19) 0.3828(10) 0.274(8) 0.056(6) . .
C8A C Uani 0.746(2) 0.1404(14) 0.5022(11) 0.274(8) 0.058(6) . .
C12A C Uani 0.7061(8) -0.1497(8) 0.2140(6) 0.454(6) 0.037(3) . .
C13A C Uani 0.5634(10) 0.0592(8) 0.1961(8) 0.454(6) 0.046(3) . .
Cl1 Cl Uani 0.2623(3) 0.3389(2) 0.4888(2) 0.780(4) 0.1156(11) . .
Cl2 Cl Uani 0.0868(3) 0.4183(3) 0.6777(2) 0.780(4) 0.0746(9) . .
Cl3 Cl Uani 0.0016(3) 0.3397(2) 0.5290(2) 0.780(4) 0.1263(15) . .
C16 C Uani 0.1434(5) 0.3140(4) 0.5724(3) 1.000 0.0710(19) . .
Cl1A Cl Uani 0.3192(8) 0.3391(8) 0.5384(6) 0.220(4) 0.098(2) . .
Cl2A Cl Uani 0.0612(13) 0.4212(14) 0.6594(9) 0.220(4) 0.098(2) . .
Cl3A Cl Uani 0.1296(10) 0.3245(7) 0.4560(5) 0.220(4) 0.098(2) . .
Cl4 Cl Uani 0.6297(5) 0.5677(3) 0.2410(4) 0.640(5) 0.151(3) . .
Cl5 Cl Uani 0.5173(7) 0.4854(7) 0.1115(4) 0.640(5) 0.0710(10) . .
Cl6 Cl Uani 0.3906(3) 0.5203(2) 0.31535(17) 0.640(5) 0.0900(10) . .
C17 C Uani 0.5576(5) 0.4745(4) 0.2214(3) 1.000 0.0663(19) . .
Cl4A Cl Uani 0.7096(5) 0.5305(4) 0.1825(3) 0.360(5) 0.0698(11) . .
Cl5A Cl Uani 0.5109(13) 0.4827(12) 0.1136(8) 0.360(5) 0.0698(11) . .
Cl6A Cl Uani 0.4621(5) 0.5647(4) 0.3153(3) 0.360(5) 0.0698(11) . .
Cl7 Cl Uani 0.21019(12) 0.32998(14) 0.21580(11) 1.000 0.0757(5) . .
Cl8 Cl Uani 0.37322(14) 0.25683(17) 0.01998(11) 1.000 0.0840(6) . .
Cl9 Cl Uani 0.10372(19) 0.41469(14) 0.05682(16) 1.000 0.1115(9) . .
C18 C Uani 0.2147(4) 0.2922(4) 0.0956(3) 1.000 0.0518(17) . .
H1B H Uiso 0.76490 0.23440 0.06420 1.000 0.0480 calc R
H1A H Uiso 0.87460 0.28890 0.06050 1.000 0.0480 calc R
H5A H Uiso 0.87020 0.13740 -0.27920 1.000 0.0920 calc R
H5B H Uiso 0.96060 0.20430 -0.25910 1.000 0.0920 calc R
H5C H Uiso 0.81480 0.28030 -0.24830 1.000 0.0920 calc R
H6C H Uiso 0.97450 0.25260 0.22510 0.726(8) 0.0560 calc .
H6D H Uiso 1.02190 0.16370 0.30250 0.726(8) 0.0560 calc .
H7C H Uiso 0.85550 0.32100 0.39700 0.726(8) 0.0490 calc .
H7D H Uiso 0.77220 0.33570 0.32370 0.726(8) 0.0490 calc .
H8C H Uiso 0.82270 0.15420 0.52880 0.726(8) 0.0710 calc .
H8D H Uiso 0.92800 0.08330 0.43340 0.726(8) 0.0710 calc .
H9C H Uiso 0.85530 -0.06260 0.50560 0.726(8) 0.0730 calc .
H9D H Uiso 0.71090 0.02720 0.53300 0.726(8) 0.0730 calc .
H10A H Uiso 0.58990 0.21630 0.49990 0.726(8) 0.0970 calc .
H10B H Uiso 0.58300 0.31760 0.42470 0.726(8) 0.0970 calc .
H10C H Uiso 0.63330 0.32860 0.51470 0.726(8) 0.0970 calc .
H11A H Uiso 0.83470 -0.21450 0.16650 0.546(6) 0.0490 calc .
H11B H Uiso 0.85190 -0.15180 0.06740 0.546(6) 0.0490 calc .
H12A H Uiso 0.64890 0.00420 0.12490 0.546(6) 0.0510 calc .
H12B H Uiso 0.62560 -0.12120 0.15000 0.546(6) 0.0510 calc .
H13A H Uiso 0.46100 0.10220 0.36050 0.546(6) 0.0540 calc .
H13B H Uiso 0.43270 0.06620 0.26510 0.546(6) 0.0540 calc .
H14A H Uiso 0.54220 0.18420 0.17280 0.546(6) 0.0620 calc .
H14B H Uiso 0.45400 0.27100 0.26740 0.546(6) 0.0620 calc .
H15A H Uiso 0.52890 -0.14440 0.31540 0.546(6) 0.0650 calc .
H15B H Uiso 0.57440 -0.09420 0.39530 0.546(6) 0.0650 calc .
H15C H Uiso 0.67490 -0.19530 0.31330 0.546(6) 0.0650 calc .
H2A H Uiso 0.76670 0.34870 -0.06840 1.000 0.0560 calc R
H2B H Uiso 0.91820 0.29950 -0.10450 1.000 0.0560 calc R
H3A H Uiso 0.65810 0.21040 -0.14240 1.000 0.0630 calc R
H3B H Uiso 0.67490 0.18070 -0.03800 1.000 0.0630 calc R
H4A H Uiso 0.65850 0.00580 -0.10240 1.000 0.0630 calc R
H4B H Uiso 0.76200 0.00440 -0.20060 1.000 0.0630 calc R
H6A H Uiso 0.90540 0.27940 0.25440 0.274(8) 0.0560 calc .
H6B H Uiso 1.04230 0.18520 0.25330 0.274(8) 0.0560 calc .
H7A H Uiso 0.90800 0.27380 0.41390 0.274(8) 0.0680 calc .
H7B H Uiso 0.96280 0.12740 0.40470 0.274(8) 0.0680 calc .
H8A H Uiso 0.65450 0.17050 0.53690 0.274(8) 0.0690 calc .
H8B H Uiso 0.79170 0.16310 0.54260 0.274(8) 0.0690 calc .
H9A H Uiso 0.88350 -0.02900 0.48080 0.274(8) 0.0730 calc .
H9B H Uiso 0.74680 -0.03020 0.53730 0.274(8) 0.0730 calc .
H10D H Uiso 0.70340 0.37170 0.47740 0.274(8) 0.0850 calc .
H10E H Uiso 0.59750 0.34580 0.43980 0.274(8) 0.0850 calc .
H10F H Uiso 0.71110 0.37460 0.36630 0.274(8) 0.0850 calc .
H11C H Uiso 0.88150 -0.21680 0.11470 0.454(6) 0.0490 calc .
H11D H Uiso 0.78640 -0.09950 0.08270 0.454(6) 0.0490 calc .
H12C H Uiso 0.73800 -0.20540 0.26040 0.454(6) 0.0440 calc .
H12D H Uiso 0.65710 -0.18490 0.18470 0.454(6) 0.0440 calc .
H13C H Uiso 0.48730 0.04470 0.18960 0.454(6) 0.0560 calc .
H13D H Uiso 0.62530 0.04550 0.13240 0.454(6) 0.0560 calc .
H14C H Uiso 0.49920 0.25540 0.19780 0.454(6) 0.0620 calc .
H14D H Uiso 0.45680 0.21130 0.30230 0.454(6) 0.0620 calc .
H15D H Uiso 0.46810 -0.06780 0.32960 0.454(6) 0.0830 calc .
H15E H Uiso 0.47760 0.04370 0.38520 0.454(6) 0.0830 calc .
H15F H Uiso 0.56780 -0.09230 0.39060 0.454(6) 0.0830 calc .
H16 H Uiso 0.15010 0.23130 0.59440 1.000 0.0850 calc R
H17 H Uiso 0.58470 0.38830 0.23850 1.000 0.0790 calc R
H18 H Uiso 0.19020 0.21840 0.09490 1.000 0.0620 calc R


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.978(2) . . yes
Fe1 O3 1.990(2) . . yes
Fe1 O5 2.035(3) . . yes
Fe1 O1 2.025(2) . 2_755 yes
Fe1 O2 1.928(3) . 2_755 yes
Fe1 N1 2.248(3) . 2_755 yes
Fe2 O3 2.010(3) . . yes
Fe2 O4 1.907(3) . . yes
Fe2 O5 2.010(2) . . yes
Fe2 O6 1.906(2) . . yes
Fe2 N2 2.314(3) . . yes
Fe2 N3 2.301(4) . . yes
Cl1 C16 1.658(6) . . yes
Cl1A C16 2.062(12) . . yes
Cl2 C16 1.768(5) . . yes
Cl2A C16 1.607(14) . . yes
Cl3 C16 1.825(7) . . yes
Cl3A C16 1.712(9) . . yes
Cl4 C17 1.626(8) . . yes
Cl4A C17 1.999(8) . . yes
Cl5 C17 1.745(8) . . yes
Cl5A C17 1.754(13) . . yes
Cl6 C17 1.925(6) . . yes
Cl6A C17 1.599(6) . . yes
Cl7 C18 1.762(4) . . yes
Cl8 C18 1.760(5) . . yes
Cl9 C18 1.746(5) . . yes
O1 C1 1.414(4) . . yes
O2 C4 1.403(5) . . yes
O3 C6 1.418(5) . . yes
O4 C9 1.402(6) . . yes
O5 C11 1.423(5) . . yes
O6 C14 1.404(6) . . yes
N1 C5 1.476(5) . . yes
N1 C2 1.473(5) . . yes
N1 C3 1.484(6) . . yes
N2 C10A 1.510(15) . . yes
N2 C8A 1.483(15) . . yes
N2 C10 1.507(9) . . yes
N2 C7A 1.56(2) . . yes
N2 C8 1.450(9) . . yes
N2 C7 1.440(7) . . yes
N3 C12 1.437(8) . . yes
N3 C15A 1.430(12) . . yes
N3 C13 1.499(9) . . yes
N3 C12A 1.512(9) . . yes
N3 C13A 1.489(11) . . yes
N3 C15 1.491(9) . . yes
C1 C2 1.527(6) . . no
C3 C4 1.514(6) . . no
C6 C7A 1.492(14) . . no
C6 C7 1.515(7) . . no
C8 C9 1.485(10) . . no
C8A C9 1.483(16) . . no
C11 C12 1.553(10) . . no
C11 C12A 1.484(10) . . no
C13 C14 1.538(9) . . no
C13A C14 1.579(10) . . no
C1 H1B 0.9700 . . no
C1 H1A 0.9700 . . no
C2 H2B 0.9700 . . no
C2 H2A 0.9700 . . no
C3 H3A 0.9700 . . no
C3 H3B 0.9700 . . no
C4 H4B 0.9700 . . no
C4 H4A 0.9700 . . no
C5 H5C 0.9600 . . no
C5 H5A 0.9600 . . no
C5 H5B 0.9600 . . no
C6 H6B 0.9700 . . no
C6 H6A 0.9700 . . no
C6 H6D 0.9700 . . no
C6 H6C 0.9700 . . no
C7 H7C 0.9700 . . no
C7 H7D 0.9700 . . no
C7A H7B 0.9700 . . no
C7A H7A 0.9700 . . no
C8 H8C 0.9700 . . no
C8 H8D 0.9700 . . no
C8A H8A 0.9700 . . no
C8A H8B 0.9700 . . no
C9 H9C 0.9700 . . no
C9 H9B 0.9700 . . no
C9 H9A 0.9700 . . no
C9 H9D 0.9700 . . no
C10 H10A 0.9600 . . no
C10 H10C 0.9600 . . no
C10 H10B 0.9600 . . no
C10A H10F 0.9600 . . no
C10A H10D 0.9600 . . no
C10A H10E 0.9600 . . no
C11 H11B 0.9700 . . no
C11 H11D 0.9700 . . no
C11 H11A 0.9700 . . no
C11 H11C 0.9700 . . no
C12 H12A 0.9700 . . no
C12 H12B 0.9700 . . no
C12A H12D 0.9700 . . no
C12A H12C 0.9700 . . no
C13 H13B 0.9700 . . no
C13 H13A 0.9700 . . no
C13A H13D 0.9700 . . no
C13A H13C 0.9700 . . no
C14 H14B 0.9700 . . no
C14 H14D 0.9700 . . no
C14 H14C 0.9700 . . no
C14 H14A 0.9700 . . no
C15 H15A 0.9600 . . no
C15 H15B 0.9600 . . no
C15 H15C 0.9600 . . no
C15A H15E 0.9600 . . no
C15A H15D 0.9600 . . no
C15A H15F 0.9600 . . no
C16 H16 0.9800 . . no
C17 H17 0.9800 . . no
C18 H18 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O3 101.14(10) . . . yes
O1 Fe1 O5 101.16(10) . . . yes
O1 Fe1 O1 75.14(10) . . 2_755 yes
O1 Fe1 O2 97.48(11) . . 2_755 yes
O1 Fe1 N1 151.02(10) . . 2_755 yes
O3 Fe1 O5 72.42(10) . . . yes
O1 Fe1 O3 162.42(11) 2_755 . . yes
O2 Fe1 O3 91.86(11) 2_755 . . yes
O3 Fe1 N1 107.81(10) . . 2_755 yes
O1 Fe1 O5 91.25(10) 2_755 . . yes
O2 Fe1 O5 157.56(11) 2_755 . . yes
O5 Fe1 N1 89.21(11) . . 2_755 yes
O1 Fe1 O2 105.63(11) 2_755 . 2_755 yes
O1 Fe1 N1 77.66(10) 2_755 . 2_755 yes
O2 Fe1 N1 80.31(12) 2_755 . 2_755 yes
O3 Fe2 O4 112.88(13) . . . yes
O3 Fe2 O5 72.53(10) . . . yes
O3 Fe2 O6 100.40(10) . . . yes
O3 Fe2 N2 75.65(11) . . . yes
O3 Fe2 N3 146.68(10) . . . yes
O4 Fe2 O5 102.33(10) . . . yes
O4 Fe2 O6 137.04(13) . . . yes
O4 Fe2 N2 78.56(11) . . . yes
O4 Fe2 N3 86.99(13) . . . yes
O5 Fe2 O6 113.38(11) . . . yes
O5 Fe2 N2 145.71(12) . . . yes
O5 Fe2 N3 77.34(11) . . . yes
O6 Fe2 N2 84.52(12) . . . yes
O6 Fe2 N3 78.69(11) . . . yes
N2 Fe2 N3 136.48(12) . . . yes
Fe1 O1 C1 133.4(2) . . . yes
Fe1 O1 Fe1 104.86(10) . . 2_755 yes
Fe1 O1 C1 120.3(2) 2_755 . . yes
Fe1 O2 C4 116.8(2) 2_755 . . yes
Fe1 O3 Fe2 107.87(11) . . . yes
Fe1 O3 C6 129.7(2) . . . yes
Fe2 O3 C6 122.2(2) . . . yes
Fe2 O4 C9 121.1(3) . . . yes
Fe1 O5 Fe2 106.14(11) . . . yes
Fe1 O5 C11 130.1(2) . . . yes
Fe2 O5 C11 120.0(2) . . . yes
Fe2 O6 C14 121.4(2) . . . yes
C2 N1 C3 111.8(3) . . . yes
C2 N1 C5 110.2(3) . . . yes
Fe1 N1 C2 106.5(3) 2_755 . . yes
C3 N1 C5 110.7(4) . . . yes
Fe1 N1 C3 105.0(2) 2_755 . . yes
Fe1 N1 C5 112.5(3) 2_755 . . yes
Fe2 N2 C7 104.1(3) . . . yes
Fe2 N2 C8 101.1(3) . . . yes
Fe2 N2 C10 110.4(4) . . . yes
Fe2 N2 C7A 106.5(6) . . . yes
Fe2 N2 C8A 106.9(7) . . . yes
Fe2 N2 C10A 124.4(8) . . . yes
C7 N2 C8 116.5(5) . . . yes
C7 N2 C10 112.2(4) . . . yes
C8 N2 C10 111.6(5) . . . yes
C7A N2 C8A 106.2(11) . . . yes
C7A N2 C10A 101.8(12) . . . yes
C8A N2 C10A 109.7(9) . . . yes
Fe2 N3 C12 104.5(4) . . . yes
Fe2 N3 C13 102.9(4) . . . yes
Fe2 N3 C15 117.7(4) . . . yes
Fe2 N3 C12A 103.6(4) . . . yes
Fe2 N3 C13A 101.9(5) . . . yes
Fe2 N3 C15A 117.1(5) . . . yes
C12 N3 C13 113.3(5) . . . yes
C12 N3 C15 111.8(5) . . . yes
C13 N3 C15 106.5(5) . . . yes
C12A N3 C13A 110.0(5) . . . yes
C12A N3 C15A 110.3(7) . . . yes
C13A N3 C15A 113.1(7) . . . yes
O1 C1 C2 108.6(3) . . . yes
N1 C2 C1 110.2(3) . . . yes
N1 C3 C4 108.4(4) . . . yes
O2 C4 C3 109.2(4) . . . yes
O3 C6 C7 109.0(4) . . . yes
O3 C6 C7A 108.5(8) . . . yes
N2 C7 C6 111.6(4) . . . yes
N2 C7A C6 106.5(11) . . . yes
N2 C8 C9 111.2(7) . . . yes
N2 C8A C9 109.5(10) . . . yes
O4 C9 C8 110.6(5) . . . yes
O4 C9 C8A 115.4(8) . . . yes
O5 C11 C12A 110.7(4) . . . yes
O5 C11 C12 107.4(4) . . . yes
N3 C12 C11 109.3(6) . . . yes
N3 C12A C11 109.0(6) . . . yes
N3 C13 C14 106.1(6) . . . yes
N3 C13A C14 104.5(7) . . . yes
O6 C14 C13 110.3(5) . . . yes
O6 C14 C13A 108.1(5) . . . yes
O1 C1 H1A 110.00 . . . no
O1 C1 H1B 110.00 . . . no
C2 C1 H1A 110.00 . . . no
C2 C1 H1B 110.00 . . . no
H1A C1 H1B 108.00 . . . no
N1 C2 H2A 110.00 . . . no
N1 C2 H2B 110.00 . . . no
C1 C2 H2A 110.00 . . . no
C1 C2 H2B 110.00 . . . no
H2A C2 H2B 108.00 . . . no
N1 C3 H3A 110.00 . . . no
N1 C3 H3B 110.00 . . . no
C4 C3 H3A 110.00 . . . no
C4 C3 H3B 110.00 . . . no
H3A C3 H3B 108.00 . . . no
O2 C4 H4A 110.00 . . . no
O2 C4 H4B 110.00 . . . no
C3 C4 H4A 110.00 . . . no
C3 C4 H4B 110.00 . . . no
H4A C4 H4B 108.00 . . . no
N1 C5 H5A 109.00 . . . no
N1 C5 H5B 109.00 . . . no
N1 C5 H5C 109.00 . . . no
H5A C5 H5B 109.00 . . . no
H5A C5 H5C 109.00 . . . no
H5B C5 H5C 110.00 . . . no
O3 C6 H6C 110.00 . . . no
O3 C6 H6D 110.00 . . . no
O3 C6 H6A 110.00 . . . no
O3 C6 H6B 110.00 . . . no
C7 C6 H6C 110.00 . . . no
C7 C6 H6D 110.00 . . . no
H6C C6 H6D 108.00 . . . no
C7A C6 H6A 110.00 . . . no
C7A C6 H6B 110.00 . . . no
H6A C6 H6B 108.00 . . . no
N2 C7 H7C 109.00 . . . no
N2 C7 H7D 109.00 . . . no
C6 C7 H7C 109.00 . . . no
C6 C7 H7D 109.00 . . . no
H7C C7 H7D 108.00 . . . no
H7A C7A H7B 109.00 . . . no
N2 C7A H7A 110.00 . . . no
N2 C7A H7B 110.00 . . . no
C6 C7A H7A 110.00 . . . no
C6 C7A H7B 110.00 . . . no
C9 C8 H8C 109.00 . . . no
C9 C8 H8D 109.00 . . . no
N2 C8 H8D 109.00 . . . no
N2 C8 H8C 109.00 . . . no
H8C C8 H8D 108.00 . . . no
N2 C8A H8A 110.00 . . . no
N2 C8A H8B 110.00 . . . no
H8A C8A H8B 108.00 . . . no
C9 C8A H8B 110.00 . . . no
C9 C8A H8A 110.00 . . . no
O4 C9 H9A 108.00 . . . no
O4 C9 H9D 110.00 . . . no
C8 C9 H9D 109.00 . . . no
O4 C9 H9B 108.00 . . . no
C8 C9 H9C 110.00 . . . no
O4 C9 H9C 110.00 . . . no
C8A C9 H9B 108.00 . . . no
H9A C9 H9B 108.00 . . . no
H9C C9 H9D 108.00 . . . no
C8A C9 H9A 108.00 . . . no
N2 C10 H10C 109.00 . . . no
N2 C10 H10A 109.00 . . . no
N2 C10 H10B 109.00 . . . no
H10B C10 H10C 110.00 . . . no
H10A C10 H10B 109.00 . . . no
H10A C10 H10C 109.00 . . . no
N2 C10A H10E 109.00 . . . no
H10D C10A H10F 109.00 . . . no
N2 C10A H10F 109.00 . . . no
H10D C10A H10E 110.00 . . . no
N2 C10A H10D 109.00 . . . no
H10E C10A H10F 109.00 . . . no
O5 C11 H11A 110.00 . . . no
O5 C11 H11B 110.00 . . . no
O5 C11 H11D 110.00 . . . no
C12 C11 H11A 110.00 . . . no
O5 C11 H11C 109.00 . . . no
C12 C11 H11B 110.00 . . . no
H11A C11 H11B 109.00 . . . no
C12A C11 H11C 109.00 . . . no
C12A C11 H11D 109.00 . . . no
H11C C11 H11D 108.00 . . . no
N3 C12 H12A 110.00 . . . no
N3 C12 H12B 110.00 . . . no
C11 C12 H12A 110.00 . . . no
C11 C12 H12B 110.00 . . . no
H12A C12 H12B 108.00 . . . no
C11 C12A H12C 110.00 . . . no
C11 C12A H12D 110.00 . . . no
H12C C12A H12D 108.00 . . . no
N3 C12A H12D 110.00 . . . no
N3 C12A H12C 110.00 . . . no
H13A C13 H13B 109.00 . . . no
C14 C13 H13B 110.00 . . . no
N3 C13 H13A 110.00 . . . no
N3 C13 H13B 111.00 . . . no
C14 C13 H13A 110.00 . . . no
N3 C13A H13C 111.00 . . . no
N3 C13A H13D 111.00 . . . no
C14 C13A H13C 111.00 . . . no
C14 C13A H13D 111.00 . . . no
H13C C13A H13D 109.00 . . . no
O6 C14 H14C 110.00 . . . no
O6 C14 H14D 110.00 . . . no
C13 C14 H14A 110.00 . . . no
C13 C14 H14B 110.00 . . . no
H14A C14 H14B 108.00 . . . no
O6 C14 H14A 110.00 . . . no
O6 C14 H14B 110.00 . . . no
H14C C14 H14D 108.00 . . . no
C13A C14 H14C 110.00 . . . no
C13A C14 H14D 110.00 . . . no
N3 C15 H15C 109.00 . . . no
H15B C15 H15C 110.00 . . . no
H15A C15 H15B 110.00 . . . no
H15A C15 H15C 109.00 . . . no
N3 C15 H15B 109.00 . . . no
N3 C15 H15A 109.00 . . . no
N3 C15A H15D 110.00 . . . no
N3 C15A H15E 109.00 . . . no
N3 C15A H15F 109.00 . . . no
H15D C15A H15E 109.00 . . . no
H15D C15A H15F 109.00 . . . no
H15E C15A H15F 109.00 . . . no
Cl1 C16 Cl2 112.2(3) . . . yes
Cl1 C16 Cl3 111.9(3) . . . yes
Cl2 C16 Cl3 104.5(3) . . . yes
Cl1A C16 Cl2A 100.6(7) . . . yes
Cl1A C16 Cl3A 94.9(5) . . . yes
Cl2A C16 Cl3A 124.0(7) . . . yes
Cl1 C16 H16 122.00 . . . no
Cl2 C16 H16 107.00 . . . no
Cl3 C16 H16 97.00 . . . no
Cl1A C16 H16 112.00 . . . no
Cl2A C16 H16 112.00 . . . no
Cl3A C16 H16 112.00 . . . no
Cl4 C17 Cl5 115.7(4) . . . yes
Cl4 C17 Cl6 108.9(3) . . . yes
Cl5 C17 Cl6 101.9(4) . . . yes
Cl4A C17 Cl5A 102.2(5) . . . yes
Cl4A C17 Cl6A 104.9(3) . . . yes
Cl5A C17 Cl6A 119.2(6) . . . yes
Cl4 C17 H17 121.00 . . . no
Cl5 C17 H17 111.00 . . . no
Cl6 C17 H17 94.00 . . . no
Cl4A C17 H17 110.00 . . . no
Cl5A C17 H17 110.00 . . . no
Cl6A C17 H17 110.00 . . . no
Cl7 C18 Cl8 109.1(3) . . . yes
Cl7 C18 Cl9 109.7(2) . . . yes
Cl8 C18 Cl9 112.3(2) . . . yes
Cl7 C18 H18 109.00 . . . no
Cl8 C18 H18 109.00 . . . no
Cl9 C18 H18 109.00 . . . no

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
O3 Fe1 O1 C1 3.1(3) . . . . no
O3 Fe1 O1 Fe1 -162.36(11) . . . 2_755 no
O5 Fe1 O1 C1 77.1(3) . . . . no
O5 Fe1 O1 Fe1 -88.32(12) . . . 2_755 no
O1 Fe1 O1 C1 165.5(4) 2_755 . . . no
O1 Fe1 O1 Fe1 0.00(11) 2_755 . . 2_755 no
O2 Fe1 O1 C1 -90.3(3) 2_755 . . . no
O2 Fe1 O1 Fe1 104.25(12) 2_755 . . 2_755 no
N1 Fe1 O1 C1 -173.8(3) 2_755 . . . no
N1 Fe1 O1 Fe1 20.8(3) 2_755 . . 2_755 no
O1 Fe1 O3 Fe2 90.39(12) . . . . no
O1 Fe1 O3 C6 -84.1(3) . . . . no
O5 Fe1 O3 Fe2 -7.92(10) . . . . no
O5 Fe1 O3 C6 177.6(3) . . . . no
O2 Fe1 O3 Fe2 -171.61(12) 2_755 . . . no
O2 Fe1 O3 C6 13.9(3) 2_755 . . . no
N1 Fe1 O3 Fe2 -91.20(14) 2_755 . . . no
N1 Fe1 O3 C6 94.4(3) 2_755 . . . no
O1 Fe1 O5 Fe2 -90.43(12) . . . . no
O1 Fe1 O5 C11 67.1(3) . . . . no
O3 Fe1 O5 Fe2 7.85(10) . . . . no
O3 Fe1 O5 C11 165.4(3) . . . . no
O1 Fe1 O5 Fe2 -165.53(11) 2_755 . . . no
O1 Fe1 O5 C11 -8.0(3) 2_755 . . . no
O2 Fe1 O5 Fe2 55.2(3) 2_755 . . . no
O2 Fe1 O5 C11 -147.3(3) 2_755 . . . no
N1 Fe1 O5 Fe2 116.83(12) 2_755 . . . no
N1 Fe1 O5 C11 -85.6(3) 2_755 . . . no
O1 Fe1 O1 Fe1 0.00(12) . . 2_755 2_755 no
O1 Fe1 O1 C1 167.8(3) . . 2_755 2_755 no
O5 Fe1 O1 Fe1 101.21(12) . . 2_755 2_755 no
O5 Fe1 O1 C1 -91.0(3) . . 2_755 2_755 no
O1 Fe1 O2 C4 -167.2(3) . . 2_755 2_755 no
O3 Fe1 O2 C4 91.3(3) . . 2_755 2_755 no
O5 Fe1 O2 C4 46.8(4) . . 2_755 2_755 no
O1 Fe1 N1 C2 -42.4(4) . . 2_755 2_755 no
O1 Fe1 N1 C3 76.2(4) . . 2_755 2_755 no
O1 Fe1 N1 C5 -163.2(3) . . 2_755 2_755 no
O3 Fe1 N1 C2 140.8(2) . . 2_755 2_755 no
O3 Fe1 N1 C3 -100.6(3) . . 2_755 2_755 no
O3 Fe1 N1 C5 20.0(3) . . 2_755 2_755 no
O5 Fe1 N1 C2 69.6(2) . . 2_755 2_755 no
O5 Fe1 N1 C3 -171.8(3) . . 2_755 2_755 no
O5 Fe1 N1 C5 -51.3(3) . . 2_755 2_755 no
O4 Fe2 O3 Fe1 104.34(12) . . . . no
O4 Fe2 O3 C6 -80.7(3) . . . . no
O5 Fe2 O3 Fe1 8.01(10) . . . . no
O5 Fe2 O3 C6 -177.0(3) . . . . no
O6 Fe2 O3 Fe1 -103.41(12) . . . . no
O6 Fe2 O3 C6 71.5(3) . . . . no
N2 Fe2 O3 Fe1 175.05(14) . . . . no
N2 Fe2 O3 C6 -10.0(3) . . . . no
N3 Fe2 O3 Fe1 -18.2(2) . . . . no
N3 Fe2 O3 C6 156.7(3) . . . . no
O3 Fe2 O4 C9 64.6(4) . . . . no
O5 Fe2 O4 C9 140.7(4) . . . . no
O6 Fe2 O4 C9 -73.2(4) . . . . no
N2 Fe2 O4 C9 -4.3(4) . . . . no
N3 Fe2 O4 C9 -143.0(4) . . . . no
O3 Fe2 O5 Fe1 -7.76(10) . . . . no
O3 Fe2 O5 C11 -168.0(3) . . . . no
O4 Fe2 O5 Fe1 -118.16(14) . . . . no
O4 Fe2 O5 C11 81.6(3) . . . . no
O6 Fe2 O5 Fe1 86.25(13) . . . . no
O6 Fe2 O5 C11 -74.0(3) . . . . no
N2 Fe2 O5 Fe1 -30.5(2) . . . . no
N2 Fe2 O5 C11 169.3(3) . . . . no
N3 Fe2 O5 Fe1 157.82(13) . . . . no
N3 Fe2 O5 C11 -2.4(3) . . . . no
O3 Fe2 O6 C14 146.5(3) . . . . no
O4 Fe2 O6 C14 -72.5(4) . . . . no
O5 Fe2 O6 C14 71.1(3) . . . . no
N2 Fe2 O6 C14 -139.2(3) . . . . no
N3 Fe2 O6 C14 0.4(3) . . . . no
O3 Fe2 N2 C7 29.5(3) . . . . no
O3 Fe2 N2 C8 -91.7(4) . . . . no
O3 Fe2 N2 C10 150.1(3) . . . . no
O4 Fe2 N2 C7 146.9(3) . . . . no
O4 Fe2 N2 C8 25.7(4) . . . . no
O4 Fe2 N2 C10 -92.5(3) . . . . no
O5 Fe2 N2 C7 51.8(4) . . . . no
O5 Fe2 N2 C8 -69.4(5) . . . . no
O5 Fe2 N2 C10 172.4(3) . . . . no
O6 Fe2 N2 C7 -72.8(3) . . . . no
O6 Fe2 N2 C8 166.1(4) . . . . no
O6 Fe2 N2 C10 47.9(3) . . . . no
N3 Fe2 N2 C7 -140.0(3) . . . . no
N3 Fe2 N2 C8 98.8(5) . . . . no
N3 Fe2 N2 C10 -19.4(4) . . . . no
O3 Fe2 N3 C12 0.8(5) . . . . no
O3 Fe2 N3 C13 -117.8(4) . . . . no
O3 Fe2 N3 C15 125.5(4) . . . . no
O4 Fe2 N3 C12 -128.2(4) . . . . no
O4 Fe2 N3 C13 113.3(4) . . . . no
O4 Fe2 N3 C15 -3.5(4) . . . . no
O5 Fe2 N3 C12 -24.8(4) . . . . no
O5 Fe2 N3 C13 -143.4(4) . . . . no
O5 Fe2 N3 C15 99.9(4) . . . . no
O6 Fe2 N3 C12 92.6(4) . . . . no
O6 Fe2 N3 C13 -26.0(4) . . . . no
O6 Fe2 N3 C15 -142.7(4) . . . . no
N2 Fe2 N3 C12 161.9(4) . . . . no
N2 Fe2 N3 C13 43.4(4) . . . . no
N2 Fe2 N3 C15 -73.3(5) . . . . no
Fe1 O1 C1 C2 171.4(3) . . . . no
Fe1 O1 C1 C2 -24.9(4) 2_755 . . . no
Fe1 O2 C4 C3 -41.4(5) 2_755 . . . no
Fe1 O3 C6 C7 162.5(3) . . . . no
Fe2 O3 C6 C7 -11.3(4) . . . . no
Fe2 O4 C9 C8 -18.7(7) . . . . no
Fe1 O5 C11 C12 -127.5(4) . . . . no
Fe2 O5 C11 C12 27.4(4) . . . . no
Fe2 O6 C14 C13 25.7(6) . . . . no
Fe1 N1 C2 C1 -41.0(4) 2_755 . . . no
C3 N1 C2 C1 73.1(5) . . . . no
C5 N1 C2 C1 -163.3(4) . . . . no
Fe1 N1 C3 C4 -34.7(4) 2_755 . . . no
C2 N1 C3 C4 -149.8(4) . . . . no
C5 N1 C3 C4 87.0(5) . . . . no
C10 N2 C8 C9 74.9(7) . . . . no
C8 N2 C7 C6 65.6(6) . . . . no
C10 N2 C7 C6 -164.2(5) . . . . no
Fe2 N2 C7 C6 -44.8(5) . . . . no
C7 N2 C8 C9 -154.6(5) . . . . no
Fe2 N2 C8 C9 -42.5(6) . . . . no
C12 N3 C13 C14 -68.4(7) . . . . no
C15 N3 C13 C14 168.3(6) . . . . no
Fe2 N3 C12 C11 45.7(6) . . . . no
C13 N3 C12 C11 156.9(5) . . . . no
C15 N3 C12 C11 -82.7(7) . . . . no
Fe2 N3 C13 C14 43.8(6) . . . . no
O1 C1 C2 N1 43.8(5) . . . . no
N1 C3 C4 O2 50.0(5) . . . . no
O3 C6 C7 N2 39.4(6) . . . . no
N2 C8 C9 O4 43.6(8) . . . . no
O5 C11 C12 N3 -49.5(6) . . . . no
N3 C13 C14 O6 -47.5(7) . . . . no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Fe1 H11B 3.3200 . 2_755 no
Fe1 H11D 3.4700 . 2_755 no
Fe2 H5B 3.5000 . 2_755 no
Cl1A Cl4 3.601(10) . 2_666 no
Cl1A C15 3.152(12) . 2_656 no
Cl1A C10 3.259(13) . . no
Cl2 Cl7 3.598(4) . 2_566 no
Cl2A Cl3A 3.674(17) . 2_566 no
Cl2A Cl7 3.490(15) . 2_566 no
Cl3A Cl7 3.313(7) . . no
Cl3A Cl2A 3.674(17) . 2_566 no
Cl4 Cl1A 3.601(10) . 2_666 no
Cl4A Cl9 3.688(5) . 2_665 no
Cl5 Cl5 3.316(9) . 2_665 no
Cl5A Cl5A 3.332(16) . 2_665 no
Cl6 C14 3.573(5) . . no
Cl7 Cl3A 3.313(7) . . no
Cl7 C14 3.560(5) . . no
Cl7 Cl2 3.598(4) . 2_566 no
Cl7 Cl2A 3.490(15) . 2_566 no
Cl8 C3 3.631(5) . . no
Cl9 Cl9 3.311(3) . 2_565 no
Cl9 Cl4A 3.688(5) . 2_665 no
Cl1A H10B 2.9500 . . no
Cl1A H15B 2.9200 . 2_656 no
Cl1A H15C 2.6700 . 2_656 no
Cl1A H10A 2.8400 . . no
Cl3A H9C 3.0000 . 2_656 no
Cl4 H10F 2.8900 . . no
Cl4A H1A 3.0200 . . no
Cl6 H10D 3.0000 . 2_666 no
Cl6 H5C 3.0300 . 2_665 no
Cl7 H6B 2.8900 . 1_455 no
Cl7 H14B 2.9400 . . no
Cl7 H6C 3.0900 . 1_455 no
Cl7 H14C 3.0700 . . no
Cl8 H12B 2.9000 . 2_655 no
Cl8 H3B 3.1400 . . no
O1 O2 2.936(4) . 2_755 no
O1 O3 3.064(4) . . no
O1 C3 3.387(6) . . no
O1 O1 2.441(3) . 2_755 no
O1 N1 2.685(4) . . no
O1 C11 3.144(5) . 2_755 no
O1 O5 3.100(3) . . no
O1 O5 2.902(4) . 2_755 no
O1 O2 3.150(3) . . no
O2 O1 3.150(3) . . no
O2 C18 3.009(5) . 2_655 no
O2 O1 2.936(4) . 2_755 no
O2 O3 2.815(4) . 2_755 no
O2 N1 2.704(4) . . no
O2 C6 3.094(5) . 2_755 no
O2 C11 3.379(5) . . no
O3 O6 3.009(4) . . no
O3 C7 2.388(6) . . no
O3 C7A 2.363(16) . . no
O3 N2 2.663(4) . . no
O3 O5 2.378(3) . . no
O3 O2 2.815(4) . 2_755 no
O3 C8 3.221(9) . . no
O3 O1 3.064(4) . . no
O4 C8 2.374(9) . . no
O4 C12A 3.337(9) . . no
O4 C8A 2.439(16) . . no
O4 C15A 3.146(14) . . no
O4 C16 3.029(5) . 2_656 no
O4 O5 3.052(4) . . no
O4 N2 2.691(4) . . no
O4 C15 2.954(10) . . no
O4 N3 2.910(5) . . no
O5 C2 3.329(5) . 2_755 no
O5 C12A 2.391(10) . . no
O5 N1 3.011(4) . 2_755 no
O5 O3 2.378(3) . . no
O5 C13A 3.245(12) . . no
O5 O1 3.100(3) . . no
O5 C12 2.399(9) . . no
O5 O4 3.052(4) . . no
O5 C5 3.207(6) . 2_755 no
O5 N3 2.703(4) . . no
O5 O1 2.902(4) . 2_755 no
O6 C10 3.011(8) . . no
O6 C17 3.022(5) . . no
O6 C13 2.415(9) . . no
O6 C7 3.185(7) . . no
O6 N2 2.854(4) . . no
O6 C10A 3.057(19) . . no
O6 C12 3.300(9) . . no
O6 N3 2.684(4) . . no
O6 C13A 2.416(11) . . no
O6 O3 3.009(4) . . no
O1 H11B 2.5500 . 2_755 no
O2 H6B 2.5600 . 2_755 no
O2 H11B 2.5600 . . no
O2 H18 2.0300 . 2_655 no
O2 H6C 2.8600 . 2_755 no
O2 H11D 2.5100 . . no
O3 H8D 2.8900 . . no
O4 H16 2.0900 . 2_656 no
O4 H15C 2.8900 . . no
O4 H15F 2.7200 . . no
O4 H15B 2.6400 . . no
O5 H13D 2.8800 . . no
O5 H5B 2.6500 . 2_755 no
O6 H10E 2.8700 . . no
O6 H10B 2.4900 . . no
O6 H17 2.0400 . . no
O6 H7D 2.8000 . . no
O6 H1B 2.9000 . . no
N1 O5 3.011(4) . 2_755 no
N1 O1 2.685(4) . . no
N1 O2 2.704(4) . . no
N2 O6 2.854(4) . . no
N2 O3 2.663(4) . . no
N2 O4 2.691(4) . . no
N2 C6 2.444(6) . . no
N2 C9 2.422(6) . . no
N3 O5 2.703(4) . . no
N3 C14 2.427(5) . . no
N3 C11 2.439(5) . . no
N3 O4 2.910(5) . . no
N3 O6 2.684(4) . . no
C2 C11 3.543(7) . 2_755 no
C3 Cl8 3.631(5) . . no
C4 C18 3.519(6) . 2_655 no
C9 C16 3.525(7) . 2_656 no
C10 Cl1A 3.259(13) . . no
C11 C2 3.543(7) . 2_755 no
C11 O2 3.379(5) . . no
C14 Cl6 3.573(5) . . no
C14 C17 3.347(6) . . no
C14 Cl7 3.560(5) . . no
C15 Cl1A 3.152(12) . 2_656 no
C16 O4 3.029(5) . 2_656 no
C16 C9 3.525(7) . 2_656 no
C17 O6 3.022(5) . . no
C17 C14 3.347(6) . . no
C18 O2 3.009(5) . 2_655 no
C18 C4 3.519(6) . 2_655 no
C1 H3B 2.6500 . . no
C2 H11C 2.8900 . 2_755 no
C3 H1B 2.8800 . . no
C4 H5A 2.8500 . . no
C4 H18 2.6900 . 2_655 no
C4 H6B 2.9700 . 2_755 no
C5 H4B 2.9500 . . no
C6 H10F 2.7700 . . no
C6 H8D 2.6100 . . no
C7A H9A 3.0200 . . no
C8 H6D 2.9200 . . no
C9 H10A 2.7000 . . no
C9 H7B 2.7800 . . no
C9 H16 2.7300 . 2_656 no
C10 H9D 2.8700 . . no
C10A H6A 2.8800 . . no
C11 H2B 2.9000 . 2_755 no
C11 H15C 2.8100 . . no
C11 H13D 2.4700 . . no
C12 H14A 2.7300 . . no
C13A H11D 2.6800 . . no
C14 H15E 2.7200 . . no
C14 H17 2.5200 . . no
C14 H12A 2.5200 . . no
C15 H11A 2.9300 . . no
C15A H14D 2.8000 . . no
C16 H15C 2.9500 . 2_656 no
C17 H14C 2.8600 . . no
C17 H14B 2.9500 . . no
C17 H10F 3.0400 . . no
C18 H6C 3.0500 . 1_455 no
H1A Cl4A 3.0200 . . no
H1B H3B 2.2000 . . no
H1B C3 2.8800 . . no
H1B O6 2.9000 . . no
H2A H3B 2.4800 . . no
H2A H5C 2.5600 . . no
H2B H11A 2.5600 . 2_755 no
H2B H11C 2.1300 . 2_755 no
H2B H5B 2.3400 . . no
H2B C11 2.9000 . 2_755 no
H3A H5A 2.5600 . . no
H3A H5C 2.3800 . . no
H3B Cl8 3.1400 . . no
H3B H1B 2.2000 . . no
H3B H2A 2.4800 . . no
H3B C1 2.6500 . . no
H4A H13C 2.5500 . 2_655 no
H4A H18 2.5900 . 2_655 no
H4B H5A 2.3700 . . no
H4B C5 2.9500 . . no
H4B H6B 2.4800 . 2_755 no
H5A H4B 2.3700 . . no
H5A C4 2.8500 . . no
H5A H3A 2.5600 . . no
H5B H2B 2.3400 . . no
H5B Fe2 3.5000 . 2_755 no
H5B O5 2.6500 . 2_755 no
H5C Cl6 3.0300 . 2_665 no
H5C H3A 2.3800 . . no
H5C H2A 2.5600 . . no
H6A H10F 2.2800 . . no
H6A C10A 2.8800 . . no
H6B Cl7 2.8900 . 1_655 no
H6B H4B 2.4800 . 2_755 no
H6B C4 2.9700 . 2_755 no
H6B H18 2.5500 . 1_655 no
H6B O2 2.5600 . 2_755 no
H6C O2 2.8600 . 2_755 no
H6C Cl7 3.0900 . 1_655 no
H6C H18 2.5800 . 1_655 no
H6C C18 3.0500 . 1_655 no
H6D H8D 2.2500 . . no
H6D C8 2.9200 . . no
H7A H10F 2.4400 . . no
H7A H8B 2.5600 . . no
H7A H10D 2.1700 . . no
H7B H8B 2.3000 . . no
H7B H9A 2.4000 . . no
H7B C9 2.7800 . . no
H7D H10B 2.3400 . . no
H7D O6 2.8000 . . no
H8A H10E 2.4300 . . no
H8B H10D 2.5300 . . no
H8B H7A 2.5600 . . no
H8B H7B 2.3000 . . no
H8C H10C 2.4600 . . no
H8D C6 2.6100 . . no
H8D H6D 2.2500 . . no
H8D O3 2.8900 . . no
H9A C7A 3.0200 . . no
H9A H7B 2.4000 . . no
H9C Cl3A 3.0000 . 2_656 no
H9C H16 2.4500 . 2_656 no
H9D H10A 2.2700 . . no
H9D C10 2.8700 . . no
H10A H9D 2.2700 . . no
H10A C9 2.7000 . . no
H10A Cl1A 2.8400 . . no
H10B Cl1A 2.9500 . . no
H10B H7D 2.3400 . . no
H10B O6 2.4900 . . no
H10C H8C 2.4600 . . no
H10D H8B 2.5300 . . no
H10D Cl6 3.0000 . 2_666 no
H10D H7A 2.1700 . . no
H10E O6 2.8700 . . no
H10E H8A 2.4300 . . no
H10F C17 3.0400 . . no
H10F H6A 2.2800 . . no
H10F H17 2.5900 . . no
H10F Cl4 2.8900 . . no
H10F H7A 2.4400 . . no
H10F C6 2.7700 . . no
H11A H15C 2.3400 . . no
H11A C15 2.9300 . . no
H11A H2B 2.5600 . 2_755 no
H11B O2 2.5600 . . no
H11B O1 2.5500 . 2_755 no
H11B Fe1 3.3200 . 2_755 no
H11C H2B 2.1300 . 2_755 no
H11C C2 2.8900 . 2_755 no
H11D H13D 1.9800 . . no
H11D Fe1 3.4700 . 2_755 no
H11D C13A 2.6800 . . no
H11D O2 2.5100 . . no
H12A C14 2.5200 . . no
H12A H14A 2.0300 . . no
H12B Cl8 2.9000 . 2_655 no
H12B H15A 2.3800 . . no
H12C H15F 2.3200 . . no
H12D H15D 2.5500 . . no
H13A H15B 2.3100 . . no
H13B H15A 2.4800 . . no
H13C H4A 2.5500 . 2_655 no
H13C H15D 2.3700 . . no
H13D O5 2.8800 . . no
H13D H11D 1.9800 . . no
H13D C11 2.4700 . . no
H14A H12A 2.0300 . . no
H14A C12 2.7300 . . no
H14B H17 2.2900 . . no
H14B C17 2.9500 . . no
H14B Cl7 2.9400 . . no
H14C C17 2.8600 . . no
H14C Cl7 3.0700 . . no
H14C H17 2.2300 . . no
H14D H15E 2.2200 . . no
H14D C15A 2.8000 . . no
H15A H12B 2.3800 . . no
H15A H13B 2.4800 . . no
H15B Cl1A 2.9200 . 2_656 no
H15B H13A 2.3100 . . no
H15B O4 2.6400 . . no
H15C Cl1A 2.6700 . 2_656 no
H15C C16 2.9500 . 2_656 no
H15C C11 2.8100 . . no
H15C H11A 2.3400 . . no
H15C O4 2.8900 . . no
H15D H12D 2.5500 . . no
H15D H13C 2.3700 . . no
H15E C14 2.7200 . . no
H15E H14D 2.2200 . . no
H15F O4 2.7200 . . no
H15F H12C 2.3200 . . no
H16 C9 2.7300 . 2_656 no
H16 H9C 2.4500 . 2_656 no
H16 O4 2.0900 . 2_656 no
H17 O6 2.0400 . . no
H17 C14 2.5200 . . no
H17 H10F 2.5900 . . no
H17 H14C 2.2300 . . no
H17 H14B 2.2900 . . no
H18 H6C 2.5800 . 1_455 no
H18 H6B 2.5500 . 1_455 no
H18 O2 2.0300 . 2_655 no
H18 C4 2.6900 . 2_655 no
H18 H4A 2.5900 . 2_655 no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C10 H10B O6 0.9600 2.4900 3.011(8) 114.00 . yes
C11 H11B O2 0.9700 2.5600 3.379(5) 142.00 . yes
C11 H11B O1 0.9700 2.5500 3.144(5) 119.00 2_755 yes
C16 H16 O4 0.9800 2.0900 3.029(5) 161.00 2_656 yes
C17 H17 O6 0.9800 2.0400 3.022(5) 175.00 . yes
C18 H18 O2 0.9800 2.0300 3.009(5) 172.00 2_655 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
####################################################################### 
# 
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 1437705'
_audit_update_record             
;
2015-11-18 deposited with the CCDC.
2015-12-18 downloaded from the CCDC.
;
_audit_creation_date             08-12-11
_audit_creation_method           CRYSTALS_ver_12.85

_oxford_structure_analysis_title 'import in P -1'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   11.38590(20)
_cell_length_b                   13.76370(29)
_cell_length_c                   22.75380(40)
_cell_angle_alpha                87.8178(10)
_cell_angle_beta                 80.2066(11)
_cell_angle_gamma                76.4053(11)

_cell_volume                     3415.379(114)


_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C36 H72 Cl18 Fe4 N6 O12 
# Dc =      1.60 Fooo =   1672.00 Mu =     15.89 M =   1642.54
# Found Formula = C36 H72 Cl18 Fe4 N6 O12 
# Dc =      1.60 FOOO =   1672.00 Mu =     15.89 M =   1642.54

_chemical_formula_sum            'C36 H72 Cl18 Fe4 N6 O12'
_chemical_formula_moiety         'C30 H66 Fe4 N6 O12, 6(C H Cl3)'
_chemical_compound_source        ?
_chemical_formula_weight         1642.54


_cell_measurement_reflns_used    15664
_cell_measurement_theta_min      0.730
_cell_measurement_theta_max      27.878
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.08
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_max          0.09

_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1672
_exptl_absorpt_coefficient_mu    1.589

# Sheldrick geometric approximatio 0.87 0.88 
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8723
_exptl_absorpt_correction_T_max  0.8807
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            30710
_reflns_number_total             16296
_diffrn_reflns_av_R_equivalents  0.046
# Number of reflections with Friedels Law is 16296 
# Number of reflections without Friedels Law is 0 
# Theoretical number of reflections is about 16368 


_diffrn_reflns_theta_min         1.522
_diffrn_reflns_theta_max         28.003
_diffrn_measured_fraction_theta_max 0.988

_diffrn_reflns_theta_full        27.443
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -18
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              30

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -1.11
_refine_diff_density_max         2.09


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         9657
_refine_ls_number_restraints     24
_refine_ls_number_parameters     686
_oxford_refine_ls_R_factor_ref   0.0978
_refine_ls_wR_factor_ref         0.0837
_refine_ls_goodness_of_fit_ref   1.1532
_refine_ls_shift/su_max          0.006426


# The values computed from all data 
_oxford_reflns_number_all        16243
_refine_ls_R_factor_all          0.1396
_refine_ls_wR_factor_all         0.0959

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10735
_refine_ls_R_factor_gt           0.1038
_refine_ls_wR_factor_gt          0.0854

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.38 1.03 1.02 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Cl1 Cl 0.1953(2) 0.4121(2) 0.19555(12) 0.0635 1.0000 Uani . . . . . . .
Cl2 Cl 0.2545(3) 0.59764(19) 0.21424(16) 0.0802 1.0000 Uani . . . . . . .
Cl3 Cl 0.2225(3) 0.5436(4) 0.09642(16) 0.1237 1.0000 Uani . . . . . . .
Cl4 Cl 0.5002(3) -0.0632(2) 0.06593(11) 0.0746 1.0000 Uani . . . . . . .
Cl5 Cl 0.3296(2) -0.0063(2) 0.17443(14) 0.0714 1.0000 Uani . . . . . . .
Cl6 Cl 0.4466(3) -0.21367(19) 0.15190(15) 0.0838 1.0000 Uani . . . . . . .
Cl7 Cl 0.8491(2) -0.07175(16) -0.02773(11) 0.0599 1.0000 Uani . . . . . . .
Cl8 Cl 0.8533(3) -0.27799(18) 0.00316(12) 0.0770 1.0000 Uani . . . . . . .
Cl9 Cl 0.8308(2) -0.20912(19) -0.11619(11) 0.0611 1.0000 Uani . . . . . . .
Cl10 Cl 1.2248(3) -0.1389(4) 0.3124(2) 0.1320 1.0000 Uani . . . . . . .
Cl11 Cl 1.0676(3) -0.0827(2) 0.42635(15) 0.0862 1.0000 Uani . . . . . . .
Cl12 Cl 1.0982(2) -0.27877(19) 0.37642(12) 0.0647 1.0000 Uani . . . . . . .
Cl13 Cl 0.0937(2) 0.41657(17) 0.70376(12) 0.0655 1.0000 Uani . U . . . . .
Cl14 Cl 0.1300(5) 0.4371(4) 0.57752(16) 0.1393 1.0000 Uani . U . . . . .
Cl15 Cl -0.0325(2) 0.5985(3) 0.65477(19) 0.1072 1.0000 Uani . U . . . . .
Cl16 Cl 0.1567(2) 0.25151(18) 0.48489(11) 0.0641 1.0000 Uani . . . . . . .
Cl17 Cl 0.3047(2) 0.05093(16) 0.46598(10) 0.0536 1.0000 Uani . . . . . . .
Cl18 Cl 0.19380(19) 0.15689(19) 0.37018(10) 0.0557 1.0000 Uani . . . . . . .
C1 C 0.5082(6) 0.0751(5) 0.3078(3) 0.0357 1.0000 Uani . . . . . . .
C2 C 0.4934(6) -0.0316(5) 0.3110(3) 0.0346 1.0000 Uani . . . . . . .
C3 C 0.6033(8) -0.2026(6) 0.3072(4) 0.0489 1.0000 Uani . . . . . . .
C4 C 0.6504(7) -0.0893(6) 0.3735(3) 0.0392 1.0000 Uani . . . . . . .
C5 C 0.7888(7) -0.1278(7) 0.3662(3) 0.0438 1.0000 Uani . . . . . . .
C6 C 0.9333(7) 0.0724(6) 0.1841(4) 0.0443 1.0000 Uani . . . . . . .
C7 C 1.0112(8) -0.0315(7) 0.1864(5) 0.0596 1.0000 Uani . . . . . . .
C8 C 1.0016(9) -0.2026(7) 0.1994(5) 0.0657 1.0000 Uani . . . . . . .
C9 C 0.8889(8) -0.1049(10) 0.1291(4) 0.0695 1.0000 Uani . . . . . . .
C10 C 0.7739(8) -0.1507(8) 0.1413(4) 0.0562 1.0000 Uani . . . . . . .
C11 C 0.8419(7) 0.1626(6) 0.3503(4) 0.0450 1.0000 Uani . U . . . . .
C12 C 0.7942(11) 0.1509(9) 0.4167(5) 0.0778 1.0000 Uani . U . . . . .
C13 C 0.8028(13) 0.3050(9) 0.4608(6) 0.0841 1.0000 Uani . U . . . . .
C14 C 0.6329(11) 0.2382(10) 0.4954(5) 0.0774 1.0000 Uani . . . . . . .
C15 C 0.5308(8) 0.2033(6) 0.4780(3) 0.0450 1.0000 Uani . . . . . . .
C16 C 0.5845(8) 0.5274(6) 0.3747(5) 0.0535 1.0000 Uani . . . . . . .
C17 C 0.4737(7) 0.5231(6) 0.3456(4) 0.0492 1.0000 Uani . . . . . . .
C18 C 0.3514(8) 0.4632(7) 0.4303(4) 0.0527 1.0000 Uani . . . . . . .
C19 C 0.3548(6) 0.4009(5) 0.3334(3) 0.0382 1.0000 Uani . . . . . . .
C20 C 0.4399(6) 0.3503(6) 0.2778(3) 0.0399 1.0000 Uani . . . . . . .
C21 C 0.8349(7) 0.3613(6) 0.2181(3) 0.0422 1.0000 Uani . . . . . . .
C22 C 0.8836(9) 0.4156(6) 0.1651(4) 0.0529 1.0000 Uani . . . . . . .
C23 C 0.8483(10) 0.4795(8) 0.0689(5) 0.0697 1.0000 Uani . . . . . . .
C24 C 0.6908(9) 0.5300(7) 0.1541(7) 0.0822 1.0000 Uani . . . . . . .
C25 C 0.5726(7) 0.5303(5) 0.1296(5) 0.0547 1.0000 Uani . . . . . . .
C26 C 0.5444(7) 0.1655(6) 0.1498(3) 0.0396 1.0000 Uani . . . . . . .
C27 C 0.4976(7) 0.2187(6) 0.0960(3) 0.0419 1.0000 Uani . . . . . . .
C28 C 0.5456(8) 0.3306(7) 0.0158(4) 0.0552 1.0000 Uani . . . . . . .
C29 C 0.6962(7) 0.1784(7) 0.0280(4) 0.0508 1.0000 Uani . . . . . . .
C30 C 0.8135(7) 0.2153(7) 0.0159(4) 0.0480 1.0000 Uani . . . . . . .
C31 C 0.2748(8) 0.5013(7) 0.1634(4) 0.0574 1.0000 Uani . . . . . . .
C32 C 0.4670(8) -0.0914(6) 0.1422(4) 0.0489 1.0000 Uani . . . . . . .
C33 C 0.8966(7) -0.1965(5) -0.0537(3) 0.0414 1.0000 Uani . . . . . . .
C34 C 1.0913(8) -0.1527(8) 0.3591(4) 0.0649 1.0000 Uani . . . . . . .
C35 C 0.1015(8) 0.5018(6) 0.6440(4) 0.0502 1.0000 Uani . . . . . . .
C36 C 0.2610(7) 0.1687(6) 0.4338(3) 0.0417 1.0000 Uani . . . . . . .
N1 N 0.6113(5) -0.0990(4) 0.3160(2) 0.0310 1.0000 Uani . . . . . . .
N2 N 0.9357(5) -0.1064(4) 0.1856(3) 0.0354 1.0000 Uani . . . . . . .
N3 N 0.7242(5) 0.2483(4) 0.4417(3) 0.0330 1.0000 Uani . . . . . . .
N4 N 0.4249(5) 0.4390(5) 0.3715(3) 0.0380 1.0000 Uani . . . . . . .
N5 N 0.7875(5) 0.4516(4) 0.1268(3) 0.0341 1.0000 Uani . . . . . . .
O1 O 0.6191(4) 0.0789(3) 0.2717(2) 0.0301 1.0000 Uani . . . . . . .
O2 O 0.8462(4) -0.0933(4) 0.3125(2) 0.0324 1.0000 Uani . . . . . . .
O3 O 0.8222(4) 0.0791(3) 0.2242(2) 0.0306 1.0000 Uani . . . . . . .
O4 O 0.6966(4) -0.1008(4) 0.1910(2) 0.0395 1.0000 Uani . . . . . . .
O5 O 0.6151(4) 0.2204(3) 0.1734(2) 0.0300 1.0000 Uani . . . . . . .
O6 O 0.8291(4) 0.2614(4) 0.0670(2) 0.0384 1.0000 Uani . . . . . . .
O7 O 0.7684(4) 0.2953(3) 0.1995(2) 0.0313 1.0000 Uani . . . . . . .
O8 O 0.5555(4) 0.4318(3) 0.1305(2) 0.0379 1.0000 Uani . . . . . . .
O9 O 0.7442(4) 0.2204(3) 0.3236(2) 0.0295 1.0000 Uani . . . . . . .
O10 O 0.4973(4) 0.2473(4) 0.4255(2) 0.0380 1.0000 Uani . . . . . . .
O11 O 0.5490(4) 0.2933(3) 0.2957(2) 0.0321 1.0000 Uani . . . . . . .
O12 O 0.6616(5) 0.4326(4) 0.3737(3) 0.0419 1.0000 Uani . . . . . . .
Fe4 Fe 0.75646(8) -0.04260(7) 0.25049(4) 0.0256 1.0000 Uani . . . . . . .
Fe1 Fe 0.68781(8) 0.19770(7) 0.24785(4) 0.0267 1.0000 Uani . . . . . . .
Fe2 Fe 0.69237(8) 0.32011(7) 0.12506(4) 0.0267 1.0000 Uani . . . . . . .
N6 N 0.5974(5) 0.2565(4) 0.0590(3) 0.0340 1.0000 Uani . . . . . . .
Fe3 Fe 0.60152(8) 0.31430(7) 0.37260(4) 0.0284 1.0000 Uani . . . . . . .
H11 H 0.5077 0.0977 0.3468 0.0411 1.0000 Uiso R . . . . . .
H12 H 0.4426 0.1167 0.2914 0.0411 1.0000 Uiso R . . . . . .
H21 H 0.4346 -0.0395 0.3447 0.0402 1.0000 Uiso R . . . . . .
H22 H 0.4670 -0.0470 0.2757 0.0402 1.0000 Uiso R . . . . . .
H31 H 0.6798 -0.2467 0.3104 0.0580 1.0000 Uiso R . . . . . .
H32 H 0.5413 -0.2189 0.3367 0.0580 1.0000 Uiso R . . . . . .
H33 H 0.5840 -0.2091 0.2688 0.0580 1.0000 Uiso R . . . . . .
H41 H 0.6112 -0.1269 0.4032 0.0457 1.0000 Uiso R . . . . . .
H42 H 0.6291 -0.0209 0.3850 0.0457 1.0000 Uiso R . . . . . .
H51 H 0.8180 -0.1053 0.3987 0.0539 1.0000 Uiso R . . . . . .
H52 H 0.8079 -0.1988 0.3657 0.0539 1.0000 Uiso R . . . . . .
H61 H 0.9755 0.1185 0.1957 0.0504 1.0000 Uiso R . . . . . .
H62 H 0.9165 0.0877 0.1449 0.0504 1.0000 Uiso R . . . . . .
H71 H 1.0474 -0.0398 0.2215 0.0701 1.0000 Uiso R . . . . . .
H72 H 1.0738 -0.0420 0.1523 0.0701 1.0000 Uiso R . . . . . .
H81 H 0.9519 -0.2492 0.1992 0.0744 1.0000 Uiso R . . . . . .
H82 H 1.0234 -0.2014 0.2378 0.0744 1.0000 Uiso R . . . . . .
H83 H 1.0737 -0.2219 0.1706 0.0744 1.0000 Uiso R . . . . . .
H91 H 0.9497 -0.1442 0.1002 0.0786 1.0000 Uiso R . . . . . .
H92 H 0.8679 -0.0381 0.1151 0.0786 1.0000 Uiso R . . . . . .
H101 H 0.7970 -0.2204 0.1489 0.0650 1.0000 Uiso R . . . . . .
H102 H 0.7330 -0.1401 0.1077 0.0650 1.0000 Uiso R . . . . . .
H111 H 0.9097 0.1931 0.3431 0.0457 1.0000 Uiso R . . . . . .
H112 H 0.8659 0.0971 0.3339 0.0457 1.0000 Uiso R . . . . . .
H121 H 0.8642 0.1317 0.4357 0.1767 1.0000 Uiso R . . . . . .
H122 H 0.7477 0.1014 0.4234 0.1767 1.0000 Uiso R . . . . . .
H141 H 0.6713 0.1904 0.5216 0.1038 1.0000 Uiso R . . . . . .
H142 H 0.6025 0.3008 0.5153 0.1038 1.0000 Uiso R . . . . . .
H151 H 0.4624 0.2199 0.5091 0.0573 1.0000 Uiso R . . . . . .
H152 H 0.5539 0.1328 0.4726 0.0573 1.0000 Uiso R . . . . . .
H161 H 0.5570 0.5495 0.4148 0.0645 1.0000 Uiso R . . . . . .
H162 H 0.6274 0.5727 0.3533 0.0645 1.0000 Uiso R . . . . . .
H171 H 0.4129 0.5836 0.3531 0.0552 1.0000 Uiso R . . . . . .
H172 H 0.4984 0.5136 0.3038 0.0552 1.0000 Uiso R . . . . . .
H181 H 0.3214 0.4069 0.4457 0.0582 1.0000 Uiso R . . . . . .
H182 H 0.4005 0.4802 0.4564 0.0582 1.0000 Uiso R . . . . . .
H183 H 0.2844 0.5182 0.4273 0.0582 1.0000 Uiso R . . . . . .
H191 H 0.2950 0.4549 0.3212 0.0445 1.0000 Uiso R . . . . . .
H192 H 0.3152 0.3540 0.3551 0.0445 1.0000 Uiso R . . . . . .
H201 H 0.4587 0.3993 0.2495 0.0462 1.0000 Uiso R . . . . . .
H202 H 0.4011 0.3073 0.2604 0.0462 1.0000 Uiso R . . . . . .
H211 H 0.9010 0.3240 0.2359 0.0544 1.0000 Uiso R . . . . . .
H212 H 0.7819 0.4081 0.2461 0.0544 1.0000 Uiso R . . . . . .
H221 H 0.9088 0.4710 0.1782 0.0650 1.0000 Uiso R . . . . . .
H222 H 0.9519 0.3716 0.1424 0.0650 1.0000 Uiso R . . . . . .
H231 H 0.7891 0.5031 0.0437 0.0915 1.0000 Uiso R . . . . . .
H232 H 0.8889 0.5306 0.0742 0.0915 1.0000 Uiso R . . . . . .
H233 H 0.9065 0.4227 0.0511 0.0915 1.0000 Uiso R . . . . . .
H241 H 0.7119 0.5925 0.1457 0.1044 1.0000 Uiso R . . . . . .
H242 H 0.6773 0.5200 0.1961 0.1044 1.0000 Uiso R . . . . . .
H251 H 0.5047 0.5720 0.1538 0.0661 1.0000 Uiso R . . . . . .
H252 H 0.5792 0.5550 0.0898 0.0661 1.0000 Uiso R . . . . . .
H261 H 0.5940 0.1013 0.1381 0.0499 1.0000 Uiso R . . . . . .
H262 H 0.4769 0.1583 0.1791 0.0499 1.0000 Uiso R . . . . . .
H271 H 0.4306 0.2731 0.1089 0.0515 1.0000 Uiso R . . . . . .
H272 H 0.4717 0.1739 0.0731 0.0515 1.0000 Uiso R . . . . . .
H281 H 0.6098 0.3549 -0.0078 0.0727 1.0000 Uiso R . . . . . .
H282 H 0.4881 0.3846 0.0368 0.0727 1.0000 Uiso R . . . . . .
H283 H 0.5059 0.2999 -0.0092 0.0727 1.0000 Uiso R . . . . . .
H291 H 0.7077 0.1204 0.0523 0.0603 1.0000 Uiso R . . . . . .
H292 H 0.6755 0.1626 -0.0087 0.0603 1.0000 Uiso R . . . . . .
H301 H 0.8813 0.1605 0.0050 0.0574 1.0000 Uiso R . . . . . .
H302 H 0.8090 0.2624 -0.0157 0.0574 1.0000 Uiso R . . . . . .
H311 H 0.3596 0.4702 0.1545 0.0659 1.0000 Uiso R . . . . . .
H321 H 0.5324 -0.0845 0.1614 0.0605 1.0000 Uiso R . . . . . .
H331 H 0.9833 -0.2132 -0.0645 0.0467 1.0000 Uiso R . . . . . .
H341 H 1.0238 -0.1282 0.3390 0.0858 1.0000 Uiso R . . . . . .
H351 H 0.1691 0.5307 0.6453 0.0614 1.0000 Uiso R . . . . . .
H361 H 0.3316 0.1946 0.4216 0.0489 1.0000 Uiso R . . . . . .
H131 H 0.8657 0.3179 0.4305 0.2515 1.0000 Uiso R . . . . . .
H132 H 0.8382 0.2724 0.4933 0.2515 1.0000 Uiso R . . . . . .
H133 H 0.7479 0.3664 0.4741 0.2515 1.0000 Uiso R . . . . . .

_refine_ls_extinction_coef       290(60)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.1339(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 . C31 . 1.758(10) yes
Cl2 . C31 . 1.741(11) yes
Cl3 . C31 . 1.759(10) yes
Cl4 . C32 . 1.761(9) yes
Cl5 . C32 . 1.781(9) yes
Cl6 . C32 . 1.753(8) yes
Cl7 . C33 . 1.767(7) yes
Cl8 . C33 . 1.762(8) yes
Cl9 . C33 . 1.748(9) yes
Cl10 . C34 . 1.746(9) yes
Cl11 . C34 . 1.786(12) yes
Cl12 . C34 . 1.751(10) yes
Cl13 . C35 . 1.766(9) yes
Cl14 . C35 . 1.729(9) yes
Cl15 . C35 . 1.762(10) yes
Cl16 . C36 . 1.748(8) yes
Cl17 . C36 . 1.751(8) yes
Cl18 . C36 . 1.777(8) yes
C1 . C2 . 1.515(9) yes
C1 . O1 . 1.395(7) yes
C1 . H11 . 0.950 no
C1 . H12 . 0.950 no
C2 . N1 . 1.461(8) yes
C2 . H21 . 0.950 no
C2 . H22 . 0.950 no
C3 . N1 . 1.474(9) yes
C3 . H31 . 0.950 no
C3 . H32 . 0.950 no
C3 . H33 . 0.950 no
C4 . C5 . 1.522(10) yes
C4 . N1 . 1.472(9) yes
C4 . H41 . 0.950 no
C4 . H42 . 0.950 no
C5 . O2 . 1.404(8) yes
C5 . H51 . 0.950 no
C5 . H52 . 0.950 no
C6 . C7 . 1.500(12) yes
C6 . O3 . 1.414(8) yes
C6 . H61 . 0.950 no
C6 . H62 . 0.950 no
C7 . N2 . 1.493(11) yes
C7 . H71 . 0.950 no
C7 . H72 . 0.950 no
C8 . N2 . 1.413(11) yes
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C8 . H83 . 0.950 no
C9 . C10 . 1.562(14) yes
C9 . N2 . 1.470(11) yes
C9 . H91 . 0.950 no
C9 . H92 . 0.950 no
C10 . O4 . 1.402(9) yes
C10 . H101 . 0.950 no
C10 . H102 . 0.950 no
C11 . C12 . 1.532(14) yes
C11 . O9 . 1.420(8) yes
C11 . H111 . 0.950 no
C11 . H112 . 0.950 no
C12 . N3 . 1.469(12) yes
C12 . H121 . 0.950 no
C12 . H122 . 0.950 no
C13 . N3 . 1.445(12) yes
C13 . H131 . 0.950 no
C13 . H132 . 0.950 no
C13 . H133 . 0.950 no
C14 . C15 . 1.474(13) yes
C14 . N3 . 1.489(12) yes
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C15 . O10 . 1.389(9) yes
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C16 . C17 . 1.535(12) yes
C16 . O12 . 1.389(9) yes
C16 . H161 . 0.950 no
C16 . H162 . 0.950 no
C17 . N4 . 1.461(9) yes
C17 . H171 . 0.950 no
C17 . H172 . 0.950 no
C18 . N4 . 1.459(10) yes
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
C19 . C20 . 1.536(10) yes
C19 . N4 . 1.459(10) yes
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C20 . O11 . 1.419(8) yes
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C21 . C22 . 1.489(11) yes
C21 . O7 . 1.428(9) yes
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C22 . N5 . 1.497(11) yes
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C23 . N5 . 1.463(11) yes
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C23 . H233 . 0.950 no
C24 . C25 . 1.542(13) yes
C24 . N5 . 1.422(12) yes
C24 . H241 . 0.950 no
C24 . H242 . 0.950 no
C25 . O8 . 1.413(8) yes
C25 . H251 . 0.950 no
C25 . H252 . 0.950 no
C26 . C27 . 1.514(10) yes
C26 . O5 . 1.403(8) yes
C26 . H261 . 0.950 no
C26 . H262 . 0.950 no
C27 . N6 . 1.480(9) yes
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C28 . N6 . 1.480(9) yes
C28 . H281 . 0.950 no
C28 . H282 . 0.950 no
C28 . H283 . 0.950 no
C29 . C30 . 1.517(12) yes
C29 . N6 . 1.462(10) yes
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C30 . O6 . 1.403(9) yes
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C31 . H311 . 0.950 no
C32 . H321 . 0.950 no
C33 . H331 . 0.950 no
C34 . H341 . 0.950 no
C35 . H351 . 0.950 no
C36 . H361 . 0.950 no
N1 . Fe4 . 2.287(5) yes
N2 . Fe4 . 2.313(5) yes
N3 . Fe3 . 2.300(6) yes
N4 . Fe3 . 2.320(6) yes
N5 . Fe2 . 2.322(6) yes
O1 . Fe4 . 2.013(4) yes
O1 . Fe1 . 1.992(4) yes
O2 . Fe4 . 1.898(4) yes
O3 . Fe4 . 2.021(4) yes
O3 . Fe1 . 1.977(5) yes
O4 . Fe4 . 1.895(5) yes
O5 . Fe1 . 1.992(4) yes
O5 . Fe2 . 1.998(4) yes
O6 . Fe2 . 1.900(5) yes
O7 . Fe1 . 1.996(4) yes
O7 . Fe2 . 2.012(5) yes
O8 . Fe2 . 1.905(5) yes
O9 . Fe1 . 1.997(4) yes
O9 . Fe3 . 2.015(4) yes
O10 . Fe3 . 1.911(5) yes
O11 . Fe1 . 1.990(5) yes
O11 . Fe3 . 1.994(5) yes
O12 . Fe3 . 1.911(5) yes
Fe2 . N6 . 2.300(6) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . O1 . 109.4(5) yes
C2 . C1 . H11 . 109.3 no
O1 . C1 . H11 . 109.6 no
C2 . C1 . H12 . 109.6 no
O1 . C1 . H12 . 109.5 no
H11 . C1 . H12 . 109.5 no
C1 . C2 . N1 . 109.0(5) yes
C1 . C2 . H21 . 109.9 no
N1 . C2 . H21 . 109.5 no
C1 . C2 . H22 . 109.5 no
N1 . C2 . H22 . 109.5 no
H21 . C2 . H22 . 109.5 no
N1 . C3 . H31 . 109.3 no
N1 . C3 . H32 . 109.6 no
H31 . C3 . H32 . 109.5 no
N1 . C3 . H33 . 109.6 no
H31 . C3 . H33 . 109.5 no
H32 . C3 . H33 . 109.5 no
C5 . C4 . N1 . 108.6(6) yes
C5 . C4 . H41 . 110.0 no
N1 . C4 . H41 . 109.9 no
C5 . C4 . H42 . 109.4 no
N1 . C4 . H42 . 109.3 no
H41 . C4 . H42 . 109.5 no
C4 . C5 . O2 . 110.6(5) yes
C4 . C5 . H51 . 109.4 no
O2 . C5 . H51 . 109.4 no
C4 . C5 . H52 . 108.9 no
O2 . C5 . H52 . 109.0 no
H51 . C5 . H52 . 109.5 no
C7 . C6 . O3 . 108.8(6) yes
C7 . C6 . H61 . 109.0 no
O3 . C6 . H61 . 109.4 no
C7 . C6 . H62 . 110.4 no
O3 . C6 . H62 . 109.7 no
H61 . C6 . H62 . 109.5 no
C6 . C7 . N2 . 110.2(7) yes
C6 . C7 . H71 . 110.1 no
N2 . C7 . H71 . 109.7 no
C6 . C7 . H72 . 108.8 no
N2 . C7 . H72 . 108.6 no
H71 . C7 . H72 . 109.5 no
N2 . C8 . H81 . 109.5 no
N2 . C8 . H82 . 109.4 no
H81 . C8 . H82 . 109.5 no
N2 . C8 . H83 . 109.6 no
H81 . C8 . H83 . 109.5 no
H82 . C8 . H83 . 109.5 no
C10 . C9 . N2 . 107.6(8) yes
C10 . C9 . H91 . 109.4 no
N2 . C9 . H91 . 109.7 no
C10 . C9 . H92 . 110.7 no
N2 . C9 . H92 . 109.9 no
H91 . C9 . H92 . 109.5 no
C9 . C10 . O4 . 106.9(7) yes
C9 . C10 . H101 . 110.7 no
O4 . C10 . H101 . 110.5 no
C9 . C10 . H102 . 109.6 no
O4 . C10 . H102 . 109.7 no
H101 . C10 . H102 . 109.5 no
C12 . C11 . O9 . 108.3(7) yes
C12 . C11 . H111 . 113.4 no
O9 . C11 . H111 . 109.8 no
C12 . C11 . H112 . 106.1 no
O9 . C11 . H112 . 109.8 no
H111 . C11 . H112 . 109.5 no
C11 . C12 . N3 . 109.5(8) yes
C11 . C12 . H121 . 106.6 no
N3 . C12 . H121 . 106.9 no
C11 . C12 . H122 . 112.1 no
N3 . C12 . H122 . 112.0 no
H121 . C12 . H122 . 109.5 no
N3 . C13 . H131 . 114.9 no
N3 . C13 . H132 . 109.9 no
H131 . C13 . H132 . 109.5 no
N3 . C13 . H133 . 103.3 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
C15 . C14 . N3 . 110.1(8) yes
C15 . C14 . H141 . 108.5 no
N3 . C14 . H141 . 109.1 no
C15 . C14 . H142 . 109.9 no
N3 . C14 . H142 . 109.8 no
H141 . C14 . H142 . 109.5 no
C14 . C15 . O10 . 112.3(7) yes
C14 . C15 . H151 . 108.1 no
O10 . C15 . H151 . 108.7 no
C14 . C15 . H152 . 109.5 no
O10 . C15 . H152 . 108.7 no
H151 . C15 . H152 . 109.5 no
C17 . C16 . O12 . 109.2(7) yes
C17 . C16 . H161 . 109.3 no
O12 . C16 . H161 . 109.6 no
C17 . C16 . H162 . 109.6 no
O12 . C16 . H162 . 109.7 no
H161 . C16 . H162 . 109.5 no
C16 . C17 . N4 . 108.1(6) yes
C16 . C17 . H171 . 109.7 no
N4 . C17 . H171 . 110.0 no
C16 . C17 . H172 . 109.8 no
N4 . C17 . H172 . 109.7 no
H171 . C17 . H172 . 109.5 no
N4 . C18 . H181 . 109.3 no
N4 . C18 . H182 . 109.6 no
H181 . C18 . H182 . 109.5 no
N4 . C18 . H183 . 109.5 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C20 . C19 . N4 . 110.3(6) yes
C20 . C19 . H191 . 109.0 no
N4 . C19 . H191 . 109.3 no
C20 . C19 . H192 . 109.6 no
N4 . C19 . H192 . 109.2 no
H191 . C19 . H192 . 109.5 no
C19 . C20 . O11 . 108.2(6) yes
C19 . C20 . H201 . 110.1 no
O11 . C20 . H201 . 110.0 no
C19 . C20 . H202 . 109.7 no
O11 . C20 . H202 . 109.5 no
H201 . C20 . H202 . 109.5 no
C22 . C21 . O7 . 109.1(6) yes
C22 . C21 . H211 . 109.5 no
O7 . C21 . H211 . 109.7 no
C22 . C21 . H212 . 109.6 no
O7 . C21 . H212 . 109.6 no
H211 . C21 . H212 . 109.5 no
C21 . C22 . N5 . 110.5(7) yes
C21 . C22 . H221 . 109.1 no
N5 . C22 . H221 . 109.6 no
C21 . C22 . H222 . 109.1 no
N5 . C22 . H222 . 109.1 no
H221 . C22 . H222 . 109.5 no
N5 . C23 . H231 . 109.5 no
N5 . C23 . H232 . 109.5 no
H231 . C23 . H232 . 109.5 no
N5 . C23 . H233 . 109.4 no
H231 . C23 . H233 . 109.5 no
H232 . C23 . H233 . 109.5 no
C25 . C24 . N5 . 109.6(9) yes
C25 . C24 . H241 . 109.1 no
N5 . C24 . H241 . 109.7 no
C25 . C24 . H242 . 109.4 no
N5 . C24 . H242 . 109.6 no
H241 . C24 . H242 . 109.5 no
C24 . C25 . O8 . 109.2(6) yes
C24 . C25 . H251 . 109.5 no
O8 . C25 . H251 . 109.3 no
C24 . C25 . H252 . 109.6 no
O8 . C25 . H252 . 109.8 no
H251 . C25 . H252 . 109.5 no
C27 . C26 . O5 . 109.9(6) yes
C27 . C26 . H261 . 109.2 no
O5 . C26 . H261 . 109.0 no
C27 . C26 . H262 . 109.4 no
O5 . C26 . H262 . 109.8 no
H261 . C26 . H262 . 109.5 no
C26 . C27 . N6 . 109.0(6) yes
C26 . C27 . H271 . 109.3 no
N6 . C27 . H271 . 109.6 no
C26 . C27 . H272 . 110.1 no
N6 . C27 . H272 . 109.5 no
H271 . C27 . H272 . 109.5 no
N6 . C28 . H281 . 109.4 no
N6 . C28 . H282 . 109.4 no
H281 . C28 . H282 . 109.5 no
N6 . C28 . H283 . 109.6 no
H281 . C28 . H283 . 109.5 no
H282 . C28 . H283 . 109.5 no
C30 . C29 . N6 . 109.3(7) yes
C30 . C29 . H291 . 109.4 no
N6 . C29 . H291 . 109.4 no
C30 . C29 . H292 . 109.6 no
N6 . C29 . H292 . 109.7 no
H291 . C29 . H292 . 109.5 no
C29 . C30 . O6 . 110.1(6) yes
C29 . C30 . H301 . 109.5 no
O6 . C30 . H301 . 109.4 no
C29 . C30 . H302 . 109.1 no
O6 . C30 . H302 . 109.2 no
H301 . C30 . H302 . 109.5 no
Cl3 . C31 . Cl1 . 108.8(5) yes
Cl3 . C31 . Cl2 . 112.7(5) yes
Cl1 . C31 . Cl2 . 109.3(5) yes
Cl3 . C31 . H311 . 108.6 no
Cl1 . C31 . H311 . 108.7 no
Cl2 . C31 . H311 . 108.7 no
Cl5 . C32 . Cl4 . 108.7(5) yes
Cl5 . C32 . Cl6 . 109.0(5) yes
Cl4 . C32 . Cl6 . 110.8(5) yes
Cl5 . C32 . H321 . 109.5 no
Cl4 . C32 . H321 . 109.4 no
Cl6 . C32 . H321 . 109.4 no
Cl7 . C33 . Cl8 . 109.9(4) yes
Cl7 . C33 . Cl9 . 110.0(4) yes
Cl8 . C33 . Cl9 . 110.0(4) yes
Cl7 . C33 . H331 . 108.9 no
Cl8 . C33 . H331 . 109.0 no
Cl9 . C33 . H331 . 109.0 no
Cl11 . C34 . Cl12 . 109.6(5) yes
Cl11 . C34 . Cl10 . 110.7(5) yes
Cl12 . C34 . Cl10 . 110.8(7) yes
Cl11 . C34 . H341 . 108.6 no
Cl12 . C34 . H341 . 108.5 no
Cl10 . C34 . H341 . 108.5 no
Cl13 . C35 . Cl15 . 108.7(5) yes
Cl13 . C35 . Cl14 . 109.0(5) yes
Cl15 . C35 . Cl14 . 115.4(6) yes
Cl13 . C35 . H351 . 108.0 no
Cl15 . C35 . H351 . 107.8 no
Cl14 . C35 . H351 . 107.8 no
Cl18 . C36 . Cl17 . 109.5(4) yes
Cl18 . C36 . Cl16 . 109.7(4) yes
Cl17 . C36 . Cl16 . 110.9(4) yes
Cl18 . C36 . H361 . 108.8 no
Cl17 . C36 . H361 . 109.0 no
Cl16 . C36 . H361 . 108.9 no
C3 . N1 . C4 . 110.3(6) yes
C3 . N1 . C2 . 109.0(6) yes
C4 . N1 . C2 . 112.7(6) yes
C3 . N1 . Fe4 . 116.2(5) yes
C4 . N1 . Fe4 . 101.9(4) yes
C2 . N1 . Fe4 . 106.7(4) yes
C7 . N2 . C9 . 112.1(7) yes
C7 . N2 . C8 . 110.6(7) yes
C9 . N2 . C8 . 112.3(8) yes
C7 . N2 . Fe4 . 104.6(5) yes
C9 . N2 . Fe4 . 100.9(4) yes
C8 . N2 . Fe4 . 115.8(5) yes
C14 . N3 . C12 . 112.3(8) yes
C14 . N3 . C13 . 105.8(8) yes
C12 . N3 . C13 . 111.6(9) yes
C14 . N3 . Fe3 . 102.4(5) yes
C12 . N3 . Fe3 . 104.4(5) yes
C13 . N3 . Fe3 . 120.0(6) yes
C17 . N4 . C18 . 111.7(7) yes
C17 . N4 . C19 . 113.6(6) yes
C18 . N4 . C19 . 109.9(6) yes
C17 . N4 . Fe3 . 102.3(4) yes
C18 . N4 . Fe3 . 113.7(5) yes
C19 . N4 . Fe3 . 105.4(4) yes
C22 . N5 . C23 . 107.8(7) yes
C22 . N5 . C24 . 112.5(8) yes
C23 . N5 . C24 . 113.1(8) yes
C22 . N5 . Fe2 . 104.8(4) yes
C23 . N5 . Fe2 . 115.4(5) yes
C24 . N5 . Fe2 . 103.0(5) yes
C1 . O1 . Fe4 . 123.1(4) yes
C1 . O1 . Fe1 . 128.7(4) yes
Fe4 . O1 . Fe1 . 106.82(19) yes
C5 . O2 . Fe4 . 121.1(4) yes
C6 . O3 . Fe4 . 122.2(4) yes
C6 . O3 . Fe1 . 129.1(4) yes
Fe4 . O3 . Fe1 . 107.08(19) yes
C10 . O4 . Fe4 . 122.5(5) yes
C26 . O5 . Fe1 . 129.4(4) yes
C26 . O5 . Fe2 . 122.3(4) yes
Fe1 . O5 . Fe2 . 106.9(2) yes
C30 . O6 . Fe2 . 121.0(4) yes
C21 . O7 . Fe1 . 129.0(4) yes
C21 . O7 . Fe2 . 121.9(4) yes
Fe1 . O7 . Fe2 . 106.3(2) yes
C25 . O8 . Fe2 . 120.5(4) yes
C11 . O9 . Fe1 . 130.0(4) yes
C11 . O9 . Fe3 . 121.0(4) yes
Fe1 . O9 . Fe3 . 105.92(19) yes
C15 . O10 . Fe3 . 121.8(4) yes
C20 . O11 . Fe1 . 128.7(4) yes
C20 . O11 . Fe3 . 123.6(4) yes
Fe1 . O11 . Fe3 . 107.0(2) yes
C16 . O12 . Fe3 . 121.9(5) yes
N1 . Fe4 . N2 . 139.1(2) yes
N1 . Fe4 . O3 . 144.12(19) yes
N2 . Fe4 . O3 . 76.1(2) yes
N1 . Fe4 . O1 . 75.03(18) yes
N2 . Fe4 . O1 . 144.67(19) yes
O3 . Fe4 . O1 . 72.34(17) yes
N1 . Fe4 . O2 . 79.07(19) yes
N2 . Fe4 . O2 . 86.2(2) yes
O3 . Fe4 . O2 . 101.87(19) yes
O1 . Fe4 . O2 . 115.4(2) yes
N1 . Fe4 . O4 . 85.1(2) yes
N2 . Fe4 . O4 . 78.7(2) yes
O3 . Fe4 . O4 . 115.0(2) yes
O1 . Fe4 . O4 . 100.5(2) yes
O2 . Fe4 . O4 . 134.8(2) yes
O9 . Fe1 . O7 . 95.69(19) yes
O9 . Fe1 . O5 . 162.46(19) yes
O7 . Fe1 . O5 . 73.61(18) yes
O9 . Fe1 . O1 . 99.43(19) yes
O7 . Fe1 . O1 . 162.1(2) yes
O5 . Fe1 . O1 . 93.76(19) yes
O9 . Fe1 . O11 . 73.77(18) yes
O7 . Fe1 . O11 . 99.1(2) yes
O5 . Fe1 . O11 . 93.89(19) yes
O1 . Fe1 . O11 . 94.18(19) yes
O9 . Fe1 . O3 . 94.57(19) yes
O7 . Fe1 . O3 . 95.75(19) yes
O5 . Fe1 . O3 . 100.22(19) yes
O1 . Fe1 . O3 . 73.71(17) yes
O11 . Fe1 . O3 . 161.87(18) yes
N5 . Fe2 . O7 . 76.35(19) yes
N5 . Fe2 . O5 . 146.0(2) yes
O7 . Fe2 . O5 . 73.15(17) yes
N5 . Fe2 . O8 . 78.9(2) yes
O7 . Fe2 . O8 . 114.0(2) yes
O5 . Fe2 . O8 . 100.2(2) yes
N5 . Fe2 . O6 . 86.1(2) yes
O7 . Fe2 . O6 . 100.3(2) yes
O5 . Fe2 . O6 . 113.7(2) yes
O8 . Fe2 . O6 . 137.5(2) yes
N5 . Fe2 . N6 . 136.7(2) yes
O7 . Fe2 . N6 . 146.14(19) yes
O5 . Fe2 . N6 . 76.22(19) yes
O8 . Fe2 . N6 . 85.2(2) yes
O6 . Fe2 . N6 . 79.1(2) yes
C28 . N6 . C27 . 109.5(6) yes
C28 . N6 . C29 . 110.3(7) yes
C27 . N6 . C29 . 114.1(6) yes
C28 . N6 . Fe2 . 114.1(5) yes
C27 . N6 . Fe2 . 105.7(4) yes
C29 . N6 . Fe2 . 103.0(4) yes
N3 . Fe3 . N4 . 136.3(2) yes
N3 . Fe3 . O9 . 76.95(19) yes
N4 . Fe3 . O9 . 146.2(2) yes
N3 . Fe3 . O11 . 146.5(2) yes
N4 . Fe3 . O11 . 75.8(2) yes
O9 . Fe3 . O11 . 73.30(18) yes
N3 . Fe3 . O12 . 87.6(2) yes
N4 . Fe3 . O12 . 78.1(2) yes
O9 . Fe3 . O12 . 102.0(2) yes
O11 . Fe3 . O12 . 113.4(2) yes
N3 . Fe3 . O10 . 78.2(2) yes
N4 . Fe3 . O10 . 84.8(2) yes
O9 . Fe3 . O10 . 113.5(2) yes
O11 . Fe3 . O10 . 99.7(2) yes
O12 . Fe3 . O10 . 137.1(2) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C31 . H311 . O8 . 168 0.95 2.15 3.081(13) yes
C32 . H321 . O4 . 166 0.95 2.05 2.984(13) yes
C33 . H331 . O6 2_755 166 0.95 2.07 3.005(13) yes
C34 . H341 . O2 . 164 0.95 2.15 3.074(13) yes
C35 . H351 . O12 2_666 163 0.95 2.08 3.000(13) yes
C36 . H361 . O10 . 161 0.95 2.19 3.103(13) yes
