# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_global

data_844s2
#TrackingRef '844s2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C28 H73 Cl11 Fe14 N7 O27), Cl, (H2 O), 27(C2 H3 N)'
_chemical_formula_sum            'C82 H156 Cl12 Fe14 N34 O28'
_chemical_formula_weight         3273.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I m -3'
_symmetry_space_group_name_Hall  '-I 2 2 3'

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

_cell_length_a                   40.4133(8)
_cell_length_b                   40.4133(8)
_cell_length_c                   40.4133(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     66004(2)
_cell_formula_units_Z            24
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17012
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.41

_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             40272
_exptl_absorpt_coefficient_mu    2.168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            134428
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       3
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         26.43
_reflns_number_total             11817
_reflns_number_gt                8721
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The lattice MeCN are disordered within cavities of -3 symmetry (43.2% of
the unit cell volume) and could not be refined satisfactorily; they were
handled using the SQUEEZE option in PLATON (603 e- per cluster; calc. for
27 MeCN 594 e-).
O-H and N-H bond lengths were restrained:
DFIX 0.88 0.04 O4 H4 O5 H5 O6 H6 O7 H7 O8 H8 O21 H21
DFIX 0.92 0.04 N1 H1 N2 H2 N3 H3 N4 H41 N4 H42 N5 H51 N5 H52
The disorder of the methylene groups bonded to N(5) results in a
disorder of H(51) and H(52) across the mirror plane; the C-NH2-C geometry
here was further restrained:
SADI H51 C13A H51 C13B
SADI H52 C13A H52 C13B
DFIX 1.56 0.04 H51 H52
Similarity restraints were applied to N-C and C-C distances:
DFIX 21.0 C1 C2 C3A C4 C3B C4 C5A C6 C5B C6 C7A C8A C7B C8B C9 C10 C11 C12 =
C13A C14 C13B C14_$1
DFIX 31.0 N2 C3A N2 C3B N2 C5A N2 C5B N3 C7A N3 C7B N3 C9 N5 C13A N5 C13B
Rigid-bond restraints were applied to the anisotropic thermal parameters
of the atoms in one disordered ligand arm:
DELU N3 > O12
;

# SQUEEZE RESULTS (APPEND TO CIF)
# 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 -0.021 -0.114 -0.034 27056 14464 '648 MeCN = 14256 e'
2 0.250 0.250 0.250 185 16 ' '
3 0.750 0.250 0.250 185 16 ' '
4 0.250 0.250 0.750 185 17 ' '
5 0.750 0.250 0.750 185 16 ' '
6 0.250 0.750 0.250 185 16 ' '
7 0.750 0.750 0.250 185 17 ' '
8 0.250 0.750 0.750 185 16 ' '
9 0.750 0.750 0.750 185 16 ' '
_platon_squeeze_details          
;
Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0863P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11817
_refine_ls_number_parameters     496
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1304
_refine_ls_wR_factor_gt          0.1258
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.179432(17) 0.194554(16) 0.03788(16) Uani 1 2 d S . .
Fe2 Fe 0.5000 0.231110(17) 0.143371(16) 0.03929(17) Uani 1 2 d S . .
Fe3 Fe 0.428415(11) 0.227332(12) 0.181927(11) 0.03705(13) Uani 1 1 d . . .
Fe4 Fe 0.452716(11) 0.199757(12) 0.258438(11) 0.03732(13) Uani 1 1 d . A .
Fe5 Fe 0.458835(11) 0.296734(12) 0.140625(12) 0.03845(13) Uani 1 1 d . . .
Fe6 Fe 0.399003(12) 0.253951(13) 0.255488(12) 0.04017(13) Uani 1 1 d . A .
Fe7 Fe 0.408808(11) 0.304976(13) 0.196911(12) 0.03965(13) Uani 1 1 d . B .
Fe8 Fe 0.401481(13) 0.332463(15) 0.269376(13) 0.04915(15) Uani 1 1 d . . .
Cl1 Cl 0.5000 0.13599(3) 0.15854(3) 0.0527(3) Uani 1 2 d S . .
Cl2 Cl 0.38828(3) 0.19961(3) 0.15566(2) 0.0645(3) Uani 1 1 d . . .
Cl3 Cl 0.42276(2) 0.31966(3) 0.10230(2) 0.0559(2) Uani 1 1 d . . .
Cl4 Cl 0.35624(2) 0.21927(3) 0.27172(2) 0.0496(2) Uani 1 1 d . . .
Cl5 Cl 0.36407(3) 0.36640(3) 0.29436(3) 0.0763(4) Uani 1 1 d . . .
Cl6 Cl 0.44786(3) 0.35345(3) 0.29084(4) 0.0868(4) Uani 1 1 d . . .
Cl11 Cl 0.5000 0.29156(3) 0.24090(3) 0.0404(3) Uani 1 2 d S . .
O1 O 0.46852(5) 0.20841(6) 0.17138(5) 0.0388(5) Uani 1 1 d . . .
O2 O 0.42493(5) 0.22410(6) 0.22748(5) 0.0380(5) Uani 1 1 d . . .
O3 O 0.42887(5) 0.27161(6) 0.17039(5) 0.0382(5) Uani 1 1 d . . .
O4 O 0.5000 0.27660(8) 0.16627(8) 0.0385(7) Uani 1 2 d SD . .
H4 H 0.5000 0.2719(13) 0.1873(9) 0.046 Uiso 1 2 d SD . .
O5 O 0.42706(6) 0.29660(6) 0.24240(6) 0.0408(5) Uani 1 1 d D . .
H5 H 0.4471(7) 0.2980(9) 0.2438(9) 0.049 Uiso 1 1 d D . .
O6 O 0.5000 0.21543(9) 0.24758(8) 0.0427(8) Uani 1 2 d SD . .
H6 H 0.5000 0.2351(9) 0.2389(13) 0.051 Uiso 1 2 d SD . .
O7 O 0.5000 0.32017(9) 0.12287(9) 0.0483(9) Uani 1 2 d SD . .
H7 H 0.5000 0.3330(13) 0.1059(11) 0.058 Uiso 1 2 d SD . .
O8 O 0.38379(6) 0.29135(7) 0.28540(6) 0.0526(7) Uani 1 1 d D . .
H8 H 0.3706(10) 0.2933(11) 0.3007(9) 0.063 Uiso 1 1 d D . .
N1 N 0.5000 0.20109(11) 0.09939(10) 0.0452(10) Uani 1 2 d SD . .
H1 H 0.5000 0.1808(9) 0.1045(14) 0.054 Uiso 1 2 d SD . .
C1 C 0.46925(11) 0.20857(13) 0.08161(12) 0.0795(16) Uani 1 1 d D . .
H1A H 0.4510 0.1951 0.0910 0.095 Uiso 1 1 calc R . .
H1B H 0.4718 0.2024 0.0580 0.095 Uiso 1 1 calc R . .
C2 C 0.46043(12) 0.24476(12) 0.08405(10) 0.0713(14) Uani 1 1 d D . .
H2A H 0.4749 0.2579 0.0693 0.086 Uiso 1 1 calc R . .
H2B H 0.4372 0.2482 0.0771 0.086 Uiso 1 1 calc R . .
O9 O 0.46461(6) 0.25469(6) 0.11654(5) 0.0425(5) Uani 1 1 d . . .
N2 N 0.41566(8) 0.16222(8) 0.26918(7) 0.0471(7) Uani 1 1 d D . .
H2 H 0.3947(8) 0.1744(9) 0.2693(10) 0.057 Uiso 1 1 d D . .
C3A C 0.40800(16) 0.14677(18) 0.23561(17) 0.0488(16) Uani 0.57 1 d PD A 1
H3A1 H 0.3964 0.1254 0.2387 0.059 Uiso 0.57 1 calc PR A 1
H3A2 H 0.3934 0.1617 0.2227 0.059 Uiso 0.57 1 calc PR A 1
C3B C 0.4224(2) 0.1341(2) 0.2492(2) 0.052(2) Uani 0.43 1 d PD A 2
H3B1 H 0.4013 0.1228 0.2443 0.063 Uiso 0.43 1 calc PR A 2
H3B2 H 0.4363 0.1185 0.2622 0.063 Uiso 0.43 1 calc PR A 2
C4 C 0.43956(9) 0.14126(11) 0.21739(9) 0.0552(10) Uani 1 1 d D . .
H4A H 0.4479 0.1188 0.2226 0.066 Uiso 1 1 calc R A 1
H4B H 0.4351 0.1422 0.1933 0.066 Uiso 1 1 calc R A 1
O10 O 0.46469(6) 0.16502(6) 0.22537(5) 0.0404(5) Uani 1 1 d . A .
C5A C 0.42895(18) 0.1393(2) 0.29374(19) 0.0539(18) Uani 0.57 1 d PD A 1
H5A H 0.4412 0.1214 0.2824 0.065 Uiso 0.57 1 calc PR A 1
H5B H 0.4105 0.1292 0.3062 0.065 Uiso 0.57 1 calc PR A 1
C5B C 0.4185(2) 0.1560(3) 0.3063(2) 0.051(2) Uani 0.43 1 d PD A 2
H5C H 0.4058 0.1732 0.3183 0.061 Uiso 0.43 1 calc PR A 2
H5D H 0.4085 0.1343 0.3116 0.061 Uiso 0.43 1 calc PR A 2
C6 C 0.45149(11) 0.15649(12) 0.31724(11) 0.0692(13) Uani 1 1 d D . .
H6A H 0.4383 0.1672 0.3349 0.083 Uiso 0.57 1 calc PR A 1
H6B H 0.4663 0.1401 0.3278 0.083 Uiso 0.57 1 calc PR A 1
H6C H 0.4614 0.1343 0.3145 0.083 Uiso 0.43 1 d PR A 2
H6D H 0.4514 0.1618 0.3412 0.083 Uiso 0.43 1 d PR A 2
O11 O 0.47053(6) 0.18045(7) 0.30069(6) 0.0483(6) Uani 1 1 d . A .
H11 H 0.5000 0.1787(13) 0.3000(13) 0.058 Uiso 1 2 d S . .
N3 N 0.36655(8) 0.31781(8) 0.16792(8) 0.0516(8) Uani 1 1 d DU . .
H3 H 0.3725(10) 0.3170(10) 0.1461(8) 0.062 Uiso 1 1 d D . .
C7A C 0.3386(5) 0.2948(5) 0.1766(5) 0.070(4) Uani 0.53 1 d PDU B 1
H7A1 H 0.3176 0.3073 0.1764 0.085 Uiso 0.53 1 calc PR B 1
H7A2 H 0.3371 0.2773 0.1595 0.085 Uiso 0.53 1 calc PR B 1
C8A C 0.3429(2) 0.2793(3) 0.2089(2) 0.053(2) Uani 0.53 1 d PDU B 1
H8A1 H 0.3339 0.2942 0.2261 0.064 Uiso 0.53 1 calc PR B 1
H8A2 H 0.3301 0.2585 0.2095 0.064 Uiso 0.53 1 calc PR B 1
C7B C 0.3454(7) 0.2871(6) 0.1695(7) 0.113(13) Uani 0.47 1 d PDU B 2
H7B1 H 0.3222 0.2945 0.1665 0.136 Uiso 0.47 1 calc PR B 2
H7B2 H 0.3510 0.2738 0.1497 0.136 Uiso 0.47 1 calc PR B 2
C8B C 0.3454(3) 0.2642(3) 0.1978(3) 0.059(3) Uani 0.47 1 d PDU B 2
H8B1 H 0.3458 0.2409 0.1901 0.071 Uiso 0.47 1 calc PR B 2
H8B2 H 0.3257 0.2676 0.2118 0.071 Uiso 0.47 1 calc PR B 2
O12 O 0.37612(5) 0.27243(6) 0.21611(6) 0.0424(6) Uani 1 1 d U . .
C9 C 0.35685(11) 0.35250(11) 0.17695(11) 0.0659(12) Uani 1 1 d D B .
H9A H 0.3705 0.3683 0.1641 0.079 Uiso 1 1 calc R . .
H9B H 0.3334 0.3561 0.1710 0.079 Uiso 1 1 calc R . .
C10 C 0.36136(11) 0.35910(12) 0.21280(11) 0.0670(12) Uani 1 1 d D . .
H10A H 0.3622 0.3833 0.2167 0.080 Uiso 1 1 calc R B .
H10B H 0.3423 0.3500 0.2253 0.080 Uiso 1 1 calc R . .
O13 O 0.39115(6) 0.34418(6) 0.22415(6) 0.0466(6) Uani 1 1 d . B .
N4 N 0.5000 0.24901(11) 0.31889(10) 0.0434(10) Uani 1 2 d SD . .
H41 H 0.5000 0.2304 0.3320 0.052 Uiso 1 2 calc SRD . .
H42 H 0.5000 0.2421 0.2972 0.052 Uiso 1 2 calc SRD . .
C11 C 0.46885(8) 0.26798(10) 0.32526(9) 0.0456(8) Uani 1 1 d D . .
H11A H 0.4678 0.2872 0.3102 0.055 Uiso 1 1 calc R . .
H11B H 0.4690 0.2764 0.3483 0.055 Uiso 1 1 calc R . .
C12 C 0.43874(9) 0.24658(10) 0.32010(8) 0.0487(9) Uani 1 1 d D A .
H12A H 0.4409 0.2262 0.3335 0.058 Uiso 1 1 calc R . .
H12B H 0.4188 0.2586 0.3278 0.058 Uiso 1 1 calc R . .
O14 O 0.43483(5) 0.23791(6) 0.28619(5) 0.0407(5) Uani 1 1 d . . .
N5 N 0.5000 0.36898(13) 0.20180(13) 0.0618(13) Uani 1 2 d SD . .
H51 H 0.5109(7) 0.3804(14) 0.2200(11) 0.074 Uiso 0.50 1 d PD . .
H52 H 0.5031(8) 0.3465(8) 0.2055(14) 0.074 Uiso 0.50 1 d PD . .
C13A C 0.46596(17) 0.3807(2) 0.2014(2) 0.059(2) Uani 0.50 1 d PD C 1
H13A H 0.4659 0.4052 0.1998 0.071 Uiso 0.50 1 calc PR C 1
H13B H 0.4552 0.3746 0.2226 0.071 Uiso 0.50 1 calc PR C 1
C13B C 0.52196(19) 0.3801(2) 0.1727(2) 0.061(2) Uani 0.50 1 d PD . 2
H13C H 0.5109 0.3740 0.1517 0.073 Uiso 0.50 1 calc PR . 2
H13D H 0.5239 0.4045 0.1732 0.073 Uiso 0.50 1 calc PR . 2
C14 C 0.44600(10) 0.36645(10) 0.17288(12) 0.0615(11) Uani 1 1 d D . .
H14A H 0.4232 0.3753 0.1735 0.074 Uiso 0.50 1 calc PR C 1
H14B H 0.4562 0.3730 0.1516 0.074 Uiso 0.50 1 calc PR C 1
H14C H 0.4343 0.3731 0.1524 0.074 Uiso 0.50 1 d PR C 2
H14D H 0.4338 0.3759 0.1919 0.074 Uiso 0.50 1 d PR C 2
O15 O 0.44532(6) 0.33086(6) 0.17550(6) 0.0425(5) Uani 1 1 d . B .
O21 O 0.5000 0.20720(14) 0.37763(13) 0.0898(16) Uani 1 2 d SD . .
H21 H 0.4825(5) 0.1943(12) 0.3873(13) 0.135 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0379(4) 0.0428(4) 0.0330(3) 0.0037(3) 0.000 0.000
Fe2 0.0423(4) 0.0476(4) 0.0279(3) 0.0031(3) 0.000 0.000
Fe3 0.0328(2) 0.0477(3) 0.0307(2) 0.0051(2) -0.00328(19) -0.0045(2)
Fe4 0.0302(2) 0.0503(3) 0.0315(2) 0.0084(2) -0.00068(18) -0.0032(2)
Fe5 0.0321(2) 0.0504(3) 0.0329(2) 0.0065(2) -0.00114(19) -0.0008(2)
Fe6 0.0309(2) 0.0563(3) 0.0333(3) 0.0051(2) -0.00009(19) -0.0014(2)
Fe7 0.0318(2) 0.0479(3) 0.0393(3) 0.0054(2) 0.0019(2) 0.0051(2)
Fe8 0.0379(3) 0.0613(4) 0.0482(3) -0.0031(3) -0.0013(2) 0.0077(2)
Cl1 0.0634(8) 0.0464(7) 0.0484(7) -0.0036(6) 0.000 0.000
Cl2 0.0625(6) 0.0884(8) 0.0427(5) 0.0132(5) -0.0186(4) -0.0352(6)
Cl3 0.0445(5) 0.0744(7) 0.0488(5) 0.0171(5) -0.0107(4) 0.0020(4)
Cl4 0.0352(4) 0.0734(6) 0.0400(5) 0.0094(4) 0.0032(3) -0.0067(4)
Cl5 0.0709(7) 0.0936(9) 0.0642(7) -0.0004(6) 0.0104(6) 0.0377(7)
Cl6 0.0653(7) 0.0886(9) 0.1065(10) -0.0282(8) -0.0260(7) 0.0131(6)
Cl11 0.0300(5) 0.0559(7) 0.0354(6) 0.0021(5) 0.000 0.000
O1 0.0397(13) 0.0437(13) 0.0330(12) 0.0020(10) 0.0000(9) -0.0034(10)
O2 0.0346(12) 0.0504(14) 0.0290(11) 0.0094(10) 0.0001(9) 0.0027(10)
O3 0.0328(12) 0.0481(13) 0.0337(12) 0.0059(10) 0.0031(9) 0.0040(10)
O4 0.0331(17) 0.0497(19) 0.0326(17) 0.0042(15) 0.000 0.000
O5 0.0284(11) 0.0555(15) 0.0385(13) 0.0053(11) 0.0003(10) 0.0017(11)
O6 0.0304(17) 0.051(2) 0.046(2) 0.0166(16) 0.000 0.000
O7 0.0277(17) 0.061(2) 0.056(2) -0.0046(18) 0.000 0.000
O8 0.0445(15) 0.0712(18) 0.0421(14) -0.0037(13) 0.0070(11) 0.0049(13)
N1 0.043(2) 0.054(3) 0.039(2) 0.000(2) 0.000 0.000
C1 0.060(3) 0.105(4) 0.074(3) -0.046(3) -0.021(2) 0.018(3)
C2 0.071(3) 0.100(4) 0.043(2) -0.019(2) -0.022(2) 0.033(3)
O9 0.0414(13) 0.0540(14) 0.0320(12) -0.0004(10) -0.0042(10) -0.0002(11)
N2 0.0402(17) 0.0534(19) 0.0477(18) 0.0126(14) -0.0032(13) -0.0027(14)
C3A 0.041(4) 0.055(4) 0.050(4) 0.007(3) -0.010(3) -0.010(3)
C3B 0.047(5) 0.060(6) 0.050(5) 0.004(5) -0.002(4) -0.017(5)
C4 0.051(2) 0.069(3) 0.045(2) 0.0113(19) -0.0010(17) -0.021(2)
O10 0.0374(12) 0.0463(13) 0.0375(12) 0.0050(10) 0.0035(10) -0.0062(10)
C5A 0.038(4) 0.067(5) 0.056(5) 0.024(4) -0.002(3) -0.013(3)
C5B 0.048(6) 0.064(7) 0.041(5) 0.011(4) -0.004(4) -0.003(5)
C6 0.064(3) 0.086(3) 0.058(3) 0.030(2) -0.005(2) -0.024(2)
O11 0.0370(13) 0.0691(17) 0.0389(13) 0.0229(12) -0.0012(10) -0.0080(12)
N3 0.0450(18) 0.0537(19) 0.0561(19) 0.0022(16) -0.0115(15) 0.0040(14)
C7A 0.047(6) 0.065(7) 0.099(9) 0.030(6) -0.038(6) -0.015(5)
C8A 0.032(4) 0.072(7) 0.055(6) 0.014(4) -0.009(4) -0.014(5)
C7B 0.091(18) 0.126(19) 0.123(16) 0.064(15) -0.062(13) -0.055(16)
C8B 0.043(5) 0.071(8) 0.061(8) 0.009(5) -0.021(5) -0.007(6)
O12 0.0301(12) 0.0562(15) 0.0410(13) 0.0073(11) -0.0012(10) 0.0008(10)
C9 0.061(3) 0.074(3) 0.063(3) -0.002(2) -0.017(2) 0.016(2)
C10 0.057(3) 0.083(3) 0.060(3) -0.010(2) -0.010(2) 0.030(2)
O13 0.0393(13) 0.0534(15) 0.0470(14) -0.0002(11) -0.0033(11) 0.0099(11)
N4 0.037(2) 0.055(3) 0.038(2) 0.0024(19) 0.000 0.000
C11 0.0359(18) 0.063(2) 0.0374(18) -0.0030(16) 0.0019(14) 0.0029(16)
C12 0.0387(19) 0.076(3) 0.0315(18) 0.0038(17) 0.0056(14) 0.0015(18)
O14 0.0332(12) 0.0547(14) 0.0343(12) 0.0030(11) -0.0035(9) -0.0012(10)
N5 0.061(3) 0.060(3) 0.065(3) -0.005(3) 0.000 0.000
C13A 0.044(4) 0.055(5) 0.079(6) -0.010(4) 0.023(4) -0.005(4)
C13B 0.059(5) 0.054(5) 0.070(6) 0.003(4) 0.011(4) 0.002(4)
C14 0.051(2) 0.055(2) 0.078(3) 0.009(2) -0.002(2) 0.0004(19)
O15 0.0383(13) 0.0449(13) 0.0441(13) 0.0084(11) 0.0018(10) -0.0008(10)
O21 0.079(3) 0.110(4) 0.081(3) 0.040(3) 0.000 0.000

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.966(2) 28_655 ?
Fe1 O1 1.966(2) . ?
Fe1 O10 1.982(2) . ?
Fe1 O10 1.982(2) 28_655 ?
Fe1 Cl1 2.2806(15) . ?
Fe2 O1 1.934(2) 28_655 ?
Fe2 O1 1.934(2) . ?
Fe2 O9 2.032(2) . ?
Fe2 O9 2.032(2) 28_655 ?
Fe2 O4 2.058(3) . ?
Fe2 N1 2.152(4) . ?
Fe3 O1 1.842(2) . ?
Fe3 O3 1.849(2) . ?
Fe3 O2 1.851(2) . ?
Fe3 Cl2 2.2390(10) . ?
Fe4 O2 1.948(2) . ?
Fe4 O10 1.998(2) . ?
Fe4 O11 2.010(2) . ?
Fe4 O14 2.039(2) . ?
Fe4 O6 2.0604(13) . ?
Fe4 N2 2.176(3) . ?
Fe5 O9 1.972(2) . ?
Fe5 O3 1.986(2) . ?
Fe5 O7 2.044(2) . ?
Fe5 O15 2.046(2) . ?
Fe5 O4 2.122(2) . ?
Fe5 Cl3 2.3199(10) . ?
Fe6 O2 1.958(2) . ?
Fe6 O12 1.986(2) . ?
Fe6 O14 2.014(2) . ?
Fe6 O8 2.031(3) . ?
Fe6 O5 2.130(2) . ?
Fe6 Cl4 2.3198(10) . ?
Fe7 O3 1.904(2) . ?
Fe7 O15 2.005(2) . ?
Fe7 O5 2.010(2) . ?
Fe7 O12 2.019(2) . ?
Fe7 O13 2.057(2) . ?
Fe7 N3 2.135(3) . ?
Fe8 O8 1.921(3) . ?
Fe8 O13 1.934(2) . ?
Fe8 O5 2.088(2) . ?
Fe8 Cl6 2.2327(13) . ?
Fe8 Cl5 2.2774(12) . ?
O4 Fe5 2.122(2) 28_655 ?
O4 H4 0.87(3) . ?
O5 H5 0.81(3) . ?
O6 Fe4 2.0603(13) 28_655 ?
O6 H6 0.87(3) . ?
O7 Fe5 2.044(2) 28_655 ?
O7 H7 0.86(3) . ?
O8 H8 0.82(3) . ?
N1 C1 1.467(5) 28_655 ?
N1 C1 1.467(5) . ?
N1 H1 0.85(3) . ?
C1 C2 1.509(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O9 1.383(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N2 C3B 1.421(9) . ?
N2 C5A 1.459(7) . ?
N2 C5B 1.525(9) . ?
N2 C3A 1.525(7) . ?
N2 H2 0.98(3) . ?
C3A C4 1.489(7) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C3B C4 1.490(9) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4 O10 1.435(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5A C6 1.488(8) . ?
C5A H5A 0.9900 . ?
C5A H5B 0.9900 . ?
C5A H6C 1.5728 . ?
C5B C6 1.406(9) . ?
C5B H5C 0.9900 . ?
C5B H5D 0.9900 . ?
C6 O11 1.406(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 H6C 0.9903 . ?
C6 H6D 0.9898 . ?
O11 H11 1.194(5) . ?
N3 C9 1.501(5) . ?
N3 C7A 1.504(14) . ?
N3 C7B 1.507(16) . ?
N3 H3 0.92(3) . ?
C7A C8A 1.458(15) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A O12 1.402(10) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C7B C8B 1.472(16) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B O12 1.482(11) . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C9 C10 1.484(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O13 1.422(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N4 C11 1.496(4) 28_655 ?
N4 C11 1.496(4) . ?
N4 H41 0.9200 . ?
N4 H42 0.9200 . ?
C11 C12 1.507(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O14 1.423(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N5 C13A 1.455(7) 28_655 ?
N5 C13A 1.455(7) . ?
N5 C13B 1.541(8) 28_655 ?
N5 C13B 1.541(8) . ?
N5 H51 0.97(4) . ?
N5 H52 0.93(3) . ?
C13A C14 1.522(9) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A H14D 1.3709 . ?
C13B C14 1.408(8) 28_655 ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14 C13B 1.408(8) 28_655 ?
C14 O15 1.442(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 H14C 0.9898 . ?
C14 H14D 0.9900 . ?
O21 H21 0.96(3) 28_655 ?
O21 H21 0.96(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O1 80.61(13) 28_655 . ?
O1 Fe1 O10 160.09(10) 28_655 . ?
O1 Fe1 O10 90.49(9) . . ?
O1 Fe1 O10 90.49(9) 28_655 28_655 ?
O1 Fe1 O10 160.09(10) . 28_655 ?
O10 Fe1 O10 92.13(13) . 28_655 ?
O1 Fe1 Cl1 98.89(7) 28_655 . ?
O1 Fe1 Cl1 98.89(7) . . ?
O10 Fe1 Cl1 100.07(8) . . ?
O10 Fe1 Cl1 100.07(8) 28_655 . ?
O1 Fe2 O1 82.24(13) 28_655 . ?
O1 Fe2 O9 176.02(10) 28_655 . ?
O1 Fe2 O9 94.12(9) . . ?
O1 Fe2 O9 94.13(9) 28_655 28_655 ?
O1 Fe2 O9 176.02(10) . 28_655 ?
O9 Fe2 O9 89.45(13) . 28_655 ?
O1 Fe2 O4 99.24(10) 28_655 . ?
O1 Fe2 O4 99.24(10) . . ?
O9 Fe2 O4 79.68(9) . . ?
O9 Fe2 O4 79.68(9) 28_655 . ?
O1 Fe2 N1 102.48(11) 28_655 . ?
O1 Fe2 N1 102.47(11) . . ?
O9 Fe2 N1 79.84(11) . . ?
O9 Fe2 N1 79.85(11) 28_655 . ?
O4 Fe2 N1 151.03(15) . . ?
O1 Fe2 Fe1 41.51(7) 28_655 . ?
O1 Fe2 Fe1 41.51(7) . . ?
O9 Fe2 Fe1 135.13(7) . . ?
O9 Fe2 Fe1 135.13(7) 28_655 . ?
O4 Fe2 Fe1 108.56(9) . . ?
N1 Fe2 Fe1 100.41(12) . . ?
O1 Fe3 O3 109.55(10) . . ?
O1 Fe3 O2 105.53(10) . . ?
O3 Fe3 O2 108.65(10) . . ?
O1 Fe3 Cl2 108.65(8) . . ?
O3 Fe3 Cl2 111.83(8) . . ?
O2 Fe3 Cl2 112.41(8) . . ?
O2 Fe4 O10 93.71(10) . . ?
O2 Fe4 O11 161.43(10) . . ?
O10 Fe4 O11 102.05(10) . . ?
O2 Fe4 O14 76.54(9) . . ?
O10 Fe4 O14 170.13(9) . . ?
O11 Fe4 O14 87.32(10) . . ?
O2 Fe4 O6 104.04(11) . . ?
O10 Fe4 O6 81.31(12) . . ?
O11 Fe4 O6 88.17(11) . . ?
O14 Fe4 O6 102.32(12) . . ?
O2 Fe4 N2 94.79(10) . . ?
O10 Fe4 N2 79.06(11) . . ?
O11 Fe4 N2 78.84(10) . . ?
O14 Fe4 N2 99.99(11) . . ?
O6 Fe4 N2 153.56(13) . . ?
O9 Fe5 O3 86.03(10) . . ?
O9 Fe5 O7 97.44(12) . . ?
O3 Fe5 O7 161.02(11) . . ?
O9 Fe5 O15 162.24(10) . . ?
O3 Fe5 O15 76.38(9) . . ?
O7 Fe5 O15 98.44(12) . . ?
O9 Fe5 O4 79.51(11) . . ?
O3 Fe5 O4 89.22(9) . . ?
O7 Fe5 O4 73.21(11) . . ?
O15 Fe5 O4 97.54(11) . . ?
O9 Fe5 Cl3 95.10(7) . . ?
O3 Fe5 Cl3 103.02(7) . . ?
O7 Fe5 Cl3 95.28(9) . . ?
O15 Fe5 Cl3 91.31(7) . . ?
O4 Fe5 Cl3 166.34(8) . . ?
O2 Fe6 O12 91.01(9) . . ?
O2 Fe6 O14 76.89(9) . . ?
O12 Fe6 O14 161.69(9) . . ?
O2 Fe6 O8 164.72(11) . . ?
O12 Fe6 O8 93.22(11) . . ?
O14 Fe6 O8 95.19(10) . . ?
O2 Fe6 O5 94.02(9) . . ?
O12 Fe6 O5 75.21(9) . . ?
O14 Fe6 O5 91.75(9) . . ?
O8 Fe6 O5 72.95(10) . . ?
O2 Fe6 Cl4 100.95(7) . . ?
O12 Fe6 Cl4 96.13(7) . . ?
O14 Fe6 Cl4 99.61(7) . . ?
O8 Fe6 Cl4 93.20(8) . . ?
O5 Fe6 Cl4 162.90(7) . . ?
O3 Fe7 O15 79.23(10) . . ?
O3 Fe7 O5 103.85(10) . . ?
O15 Fe7 O5 102.27(10) . . ?
O3 Fe7 O12 91.93(10) . . ?
O15 Fe7 O12 170.80(10) . . ?
O5 Fe7 O12 77.22(9) . . ?
O3 Fe7 O13 174.03(10) . . ?
O15 Fe7 O13 94.84(10) . . ?
O5 Fe7 O13 76.56(10) . . ?
O12 Fe7 O13 93.96(10) . . ?
O3 Fe7 N3 101.76(11) . . ?
O15 Fe7 N3 103.01(12) . . ?
O5 Fe7 N3 146.78(12) . . ?
O12 Fe7 N3 81.13(11) . . ?
O13 Fe7 N3 80.16(11) . . ?
O8 Fe8 O13 116.75(11) . . ?
O8 Fe8 O5 76.11(10) . . ?
O13 Fe8 O5 77.50(10) . . ?
O8 Fe8 Cl6 120.66(9) . . ?
O13 Fe8 Cl6 117.10(9) . . ?
O5 Fe8 Cl6 92.92(8) . . ?
O8 Fe8 Cl5 97.13(9) . . ?
O13 Fe8 Cl5 97.37(8) . . ?
O5 Fe8 Cl5 168.08(8) . . ?
Cl6 Fe8 Cl5 98.99(5) . . ?
Fe3 O1 Fe2 121.14(12) . . ?
Fe3 O1 Fe1 134.92(12) . . ?
Fe2 O1 Fe1 97.80(10) . . ?
Fe3 O2 Fe4 129.11(12) . . ?
Fe3 O2 Fe6 124.90(11) . . ?
Fe4 O2 Fe6 104.37(10) . . ?
Fe3 O3 Fe7 122.63(12) . . ?
Fe3 O3 Fe5 130.79(12) . . ?
Fe7 O3 Fe5 103.81(11) . . ?
Fe2 O4 Fe5 97.06(11) . 28_655 ?
Fe2 O4 Fe5 97.06(11) . . ?
Fe5 O4 Fe5 103.24(14) 28_655 . ?
Fe2 O4 H4 104(3) . . ?
Fe5 O4 H4 124.1(11) 28_655 . ?
Fe5 O4 H4 124.1(11) . . ?
Fe7 O5 Fe8 100.30(10) . . ?
Fe7 O5 Fe6 99.67(10) . . ?
Fe8 O5 Fe6 99.70(10) . . ?
Fe7 O5 H5 115(3) . . ?
Fe8 O5 H5 114(3) . . ?
Fe6 O5 H5 125(3) . . ?
Fe4 O6 Fe4 136.08(17) 28_655 . ?
Fe4 O6 H6 111.5(3) 28_655 . ?
Fe4 O6 H6 111.5(3) . . ?
Fe5 O7 Fe5 108.93(18) 28_655 . ?
Fe5 O7 H7 124.0(8) 28_655 . ?
Fe5 O7 H7 124.0(8) . . ?
Fe8 O8 Fe6 109.29(12) . . ?
Fe8 O8 H8 114(3) . . ?
Fe6 O8 H8 136(3) . . ?
C1 N1 C1 115.8(5) 28_655 . ?
C1 N1 Fe2 106.8(3) 28_655 . ?
C1 N1 Fe2 106.8(3) . . ?
C1 N1 H1 108.6(18) 28_655 . ?
C1 N1 H1 108.6(18) . . ?
Fe2 N1 H1 110(4) . . ?
N1 C1 C2 111.6(4) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
O9 C2 C1 108.3(3) . . ?
O9 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
O9 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
C2 O9 Fe5 134.8(2) . . ?
C2 O9 Fe2 117.2(2) . . ?
Fe5 O9 Fe2 102.95(10) . . ?
C3B N2 C5B 114.4(6) . . ?
C5A N2 C3A 114.9(5) . . ?
C3B N2 Fe4 108.2(4) . . ?
C5A N2 Fe4 108.9(3) . . ?
C5B N2 Fe4 105.0(4) . . ?
C3A N2 Fe4 104.3(3) . . ?
C3B N2 H2 125(2) . . ?
C5A N2 H2 129(2) . . ?
C5B N2 H2 98(2) . . ?
C3A N2 H2 92(2) . . ?
Fe4 N2 H2 104(2) . . ?
C4 C3A N2 109.1(4) . . ?
C4 C3A H3A1 109.9 . . ?
N2 C3A H3A1 109.9 . . ?
C4 C3A H3A2 109.9 . . ?
N2 C3A H3A2 109.9 . . ?
H3A1 C3A H3A2 108.3 . . ?
N2 C3B C4 115.1(6) . . ?
N2 C3B H3B1 108.5 . . ?
C4 C3B H3B1 108.5 . . ?
N2 C3B H3B2 108.5 . . ?
C4 C3B H3B2 108.5 . . ?
H3B1 C3B H3B2 107.5 . . ?
O10 C4 C3A 113.3(4) . . ?
O10 C4 C3B 105.4(4) . . ?
O10 C4 H4A 108.9 . . ?
C3A C4 H4A 108.9 . . ?
O10 C4 H4B 108.9 . . ?
C3A C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C4 O10 Fe1 124.4(2) . . ?
C4 O10 Fe4 116.7(2) . . ?
Fe1 O10 Fe4 112.85(11) . . ?
N2 C5A C6 111.4(5) . . ?
N2 C5A H5A 109.4 . . ?
C6 C5A H5A 109.4 . . ?
N2 C5A H5B 109.4 . . ?
C6 C5A H5B 109.4 . . ?
H5A C5A H5B 108.0 . . ?
C6 C5B N2 112.2(7) . . ?
C6 C5B H5C 109.2 . . ?
N2 C5B H5C 109.2 . . ?
C6 C5B H5D 109.2 . . ?
N2 C5B H5D 109.2 . . ?
H5C C5B H5D 107.9 . . ?
C5B C6 O11 112.2(5) . . ?
O11 C6 C5A 110.6(4) . . ?
O11 C6 H6A 109.5 . . ?
C5A C6 H6A 109.5 . . ?
O11 C6 H6B 109.5 . . ?
C5A C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C5B C6 H6C 109.8 . . ?
O11 C6 H6C 110.5 . . ?
C5B C6 H6D 107.8 . . ?
O11 C6 H6D 108.5 . . ?
C5A C6 H6D 136.2 . . ?
H6C C6 H6D 107.8 . . ?
C6 O11 Fe4 118.4(2) . . ?
C6 O11 H11 121(3) . . ?
Fe4 O11 H11 111(3) . . ?
C9 N3 C7A 109.0(11) . . ?
C9 N3 C7B 127.6(14) . . ?
C9 N3 Fe7 107.6(2) . . ?
C7A N3 Fe7 108.8(7) . . ?
C7B N3 Fe7 103.4(9) . . ?
C9 N3 H3 110(3) . . ?
C7A N3 H3 114(3) . . ?
C7B N3 H3 99(3) . . ?
Fe7 N3 H3 108(3) . . ?
C8A C7A N3 112.6(12) . . ?
C8A C7A H7A1 109.1 . . ?
N3 C7A H7A1 109.1 . . ?
C8A C7A H7A2 109.1 . . ?
N3 C7A H7A2 109.1 . . ?
H7A1 C7A H7A2 107.8 . . ?
O12 C8A C7A 112.7(11) . . ?
O12 C8A H8A1 109.1 . . ?
C7A C8A H8A1 109.1 . . ?
O12 C8A H8A2 109.1 . . ?
C7A C8A H8A2 109.1 . . ?
H8A1 C8A H8A2 107.8 . . ?
C8B C7B N3 123.3(17) . . ?
C8B C7B H7B1 106.5 . . ?
N3 C7B H7B1 106.5 . . ?
C8B C7B H7B2 106.5 . . ?
N3 C7B H7B2 106.5 . . ?
H7B1 C7B H7B2 106.5 . . ?
C7B C8B O12 104.4(12) . . ?
C7B C8B H8B1 110.9 . . ?
O12 C8B H8B1 110.9 . . ?
C7B C8B H8B2 110.9 . . ?
O12 C8B H8B2 110.9 . . ?
H8B1 C8B H8B2 108.9 . . ?
C8A O12 Fe6 133.5(4) . . ?
C8B O12 Fe6 134.9(5) . . ?
C8A O12 Fe7 114.6(4) . . ?
C8B O12 Fe7 120.1(5) . . ?
Fe6 O12 Fe7 104.37(10) . . ?
C10 C9 N3 111.9(3) . . ?
C10 C9 H9A 109.2 . . ?
N3 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
N3 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
O13 C10 C9 110.0(3) . . ?
O13 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
O13 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C10 O13 Fe8 126.3(2) . . ?
C10 O13 Fe7 116.6(2) . . ?
Fe8 O13 Fe7 104.02(11) . . ?
C11 N4 C11 114.6(4) 28_655 . ?
C11 N4 H41 108.6 28_655 . ?
C11 N4 H41 108.6 . . ?
C11 N4 H42 108.6 28_655 . ?
C11 N4 H42 108.6 . . ?
H41 N4 H42 107.6 . . ?
N4 C11 C12 111.2(3) . . ?
N4 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N4 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O14 C12 C11 111.4(3) . . ?
O14 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
O14 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C12 O14 Fe6 126.4(2) . . ?
C12 O14 Fe4 132.6(2) . . ?
Fe6 O14 Fe4 99.16(10) . . ?
C13A N5 C13B 116.2(6) . . ?
C13A N5 H51 106(2) . . ?
C13B N5 H51 100(2) . . ?
C13A N5 H52 117(2) . . ?
C13B N5 H52 109.3(18) . . ?
H51 N5 H52 106(4) . . ?
N5 C13A C14 112.6(6) . . ?
N5 C13A H13A 109.1 . . ?
C14 C13A H13A 109.1 . . ?
N5 C13A H13B 109.1 . . ?
C14 C13A H13B 109.1 . . ?
H13A C13A H13B 107.8 . . ?
C14 C13B N5 114.2(6) 28_655 . ?
C14 C13B H13C 108.7 28_655 . ?
N5 C13B H13C 108.7 . . ?
C14 C13B H13D 108.7 28_655 . ?
N5 C13B H13D 108.7 . . ?
H13C C13B H13D 107.6 . . ?
C13B C14 O15 114.2(5) 28_655 . ?
O15 C14 C13A 109.4(4) . . ?
O15 C14 H14A 109.8 . . ?
C13A C14 H14A 109.8 . . ?
O15 C14 H14B 109.8 . . ?
C13A C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C13B C14 H14C 109.0 28_655 . ?
O15 C14 H14C 108.9 . . ?
C13B C14 H14D 108.2 28_655 . ?
O15 C14 H14D 108.6 . . ?
H14C C14 H14D 107.8 . . ?
C14 O15 Fe7 124.5(2) . . ?
C14 O15 Fe5 128.1(2) . . ?
Fe7 O15 Fe5 98.17(10) . . ?
H21 O21 H21 95(4) 28_655 . ?

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
O4 H4 Cl11 0.87(3) 2.31(4) 3.076(3) 147(5) .
O5 H5 Cl11 0.81(3) 2.16(3) 2.955(2) 167(4) .
O6 H6 Cl11 0.87(3) 2.28(4) 3.089(4) 154(5) .
O8 H8 Cl5 0.82(3) 2.57(4) 3.258(3) 143(4) 9
O11 H11 O11 1.194(5) 1.194(5) 2.382(5) 173(5) 28_655
N1 H1 Cl1 0.85(3) 2.84(4) 3.555(5) 144(5) .
N2 H2 Cl4 0.98(3) 2.39(3) 3.331(3) 161(3) .
N3 H3 Cl3 0.92(3) 2.69(3) 3.493(4) 146(3) .
N4 H42 O6 0.92 2.28 3.185(6) 169.4 .
N4 H41 O21 0.92 2.07 2.914(6) 152.2 .
N5 H52 Cl11 0.93(3) 2.64(4) 3.505(5) 154(3) .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.091



_database_code_depnum_ccdc_archive 'CCDC 845779'