# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H90 Fe6 N6 O27'
_chemical_formula_weight         1374.24

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3 c 1'
_symmetry_space_group_name_Hall  '-P 3 2"c'

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

_cell_length_a                   13.6451(19)
_cell_length_b                   13.6451(19)
_cell_length_c                   17.203(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2773.9(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    23483
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.6

_exptl_crystal_description       strip
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6978
_exptl_absorpt_correction_T_max  0.7382
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  SCX-MINI
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            22296
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         24.99
_reflns_number_total             1638
_reflns_number_gt                1487
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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)+(0.0548P)²+9.8433P] where P=(Fo²+2Fc²)/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         1638
_refine_ls_number_parameters     114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1427
_refine_ls_wR_factor_gt          0.1388
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_restrained_S_all      1.189
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.07055(6) 0.26254(6) 0.49667(4) 0.0268(3) Uani 1 1 d . . .
O3 O 0.2028(3) 0.2756(3) 0.4387(2) 0.0341(8) Uani 1 1 d . . .
O2 O -0.0477(3) 0.1331(3) 0.43568(18) 0.0313(8) Uani 1 1 d . . .
O1 O 0.0849(3) 0.3978(3) 0.4511(2) 0.0389(9) Uani 1 1 d . . .
C2 C 0.1931(5) 0.3393(5) 0.6509(3) 0.0464(15) Uani 1 1 d . . .
H2A H 0.1865 0.3586 0.7042 0.056 Uiso 1 1 calc R . .
H2B H 0.2727 0.3786 0.6371 0.056 Uiso 1 1 calc R . .
C3 C 0.2050(5) 0.4861(5) 0.5617(4) 0.0518(16) Uani 1 1 d . . .
H3A H 0.2760 0.4914 0.5469 0.062 Uiso 1 1 calc R . .
H3B H 0.2212 0.5466 0.5982 0.062 Uiso 1 1 calc R . .
C1 C 0.1456(5) 0.2125(5) 0.6445(3) 0.0452(14) Uani 1 1 d . . .
H1A H 0.1962 0.1918 0.6697 0.054 Uiso 1 1 calc R . .
H1B H 0.0727 0.1727 0.6702 0.054 Uiso 1 1 calc R . .
O1W O 0.0965(6) 0.4800(6) 0.2991(3) 0.101(2) Uani 1 1 d . . .
C4 C 0.1467(6) 0.4989(5) 0.4898(4) 0.0574(17) Uani 1 1 d . . .
H4A H 0.0970 0.5271 0.5053 0.069 Uiso 1 1 calc R . .
H4B H 0.2034 0.5540 0.4550 0.069 Uiso 1 1 calc R . .
C5 C 0.2601(6) 0.3316(6) 0.3708(4) 0.060(2) Uani 1 1 d . . .
H5A H 0.2695 0.4069 0.3702 0.072 Uiso 1 1 calc R . .
H5B H 0.2150 0.2909 0.3260 0.072 Uiso 1 1 calc R . .
N1 N 0.1313(3) 0.3759(4) 0.5988(3) 0.0329(10) Uani 1 1 d . . .
O2W O 0.3333 0.6667 0.7636(8) 0.143(5) Uani 1 3 d S . .
C6 C 0.3716(5) 0.3406(6) 0.3650(4) 0.0526(17) Uani 1 1 d . . .
H6A H 0.4273 0.4103 0.3899 0.063 Uiso 1 1 calc R . .
H6B H 0.3920 0.3450 0.3106 0.063 Uiso 1 1 calc R . .
O3W O 0.0000 0.0000 0.5000 0.065(3) Uani 1 6 d S . .


_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 1.923(4) . ?
Fe1 O3 1.990(3) . ?
Fe1 O2 1.993(3) . ?
Fe1 O3 2.033(3) 9_556 ?
Fe1 O2 2.068(3) 8_556 ?
Fe1 N1 2.211(4) . ?
O3 C5 1.401(7) . ?
O3 Fe1 2.033(3) 8_556 ?
O2 C1 1.429(6) 9_556 ?
O2 Fe1 2.068(3) 9_556 ?
O1 C4 1.376(7) . ?
C2 N1 1.478(7) . ?
C2 C1 1.518(9) . ?
C3 N1 1.472(7) . ?
C3 C4 1.526(9) . ?
C1 O2 1.429(6) 8_556 ?
C5 C6 1.467(8) . ?
N1 C6 1.477(7) 9_556 ?
C6 N1 1.477(7) 8_556 ?

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 O3 93.28(15) . . ?
O1 Fe1 O2 106.55(15) . . ?
O3 Fe1 O2 96.42(14) . . ?
O1 Fe1 O3 102.92(16) . 9_556 ?
O3 Fe1 O3 163.25(19) . 9_556 ?
O2 Fe1 O3 75.05(13) . 9_556 ?
O1 Fe1 O2 151.06(15) . 8_556 ?
O3 Fe1 O2 74.33(13) . 8_556 ?
O2 Fe1 O2 100.9(2) . 8_556 ?
O3 Fe1 O2 92.87(14) 9_556 8_556 ?
O1 Fe1 N1 80.18(16) . . ?
O3 Fe1 N1 109.26(15) . . ?
O2 Fe1 N1 153.20(15) . . ?
O3 Fe1 N1 78.16(14) 9_556 . ?
O2 Fe1 N1 79.55(15) 8_556 . ?
C5 O3 Fe1 134.5(3) . . ?
C5 O3 Fe1 119.4(3) . 8_556 ?
Fe1 O3 Fe1 106.02(15) . 8_556 ?
C1 O2 Fe1 121.2(3) 9_556 . ?
C1 O2 Fe1 113.5(3) 9_556 9_556 ?
Fe1 O2 Fe1 104.57(14) . 9_556 ?
C4 O1 Fe1 118.9(4) . . ?
N1 C2 C1 110.5(5) . . ?
N1 C3 C4 109.9(5) . . ?
O2 C1 C2 109.5(4) 8_556 . ?
O1 C4 C3 111.7(5) . . ?
O3 C5 C6 112.0(5) . . ?
C3 N1 C6 111.7(5) . 9_556 ?
C3 N1 C2 113.3(4) . . ?
C6 N1 C2 113.9(5) 9_556 . ?
C3 N1 Fe1 101.2(3) . . ?
C6 N1 Fe1 106.9(3) 9_556 . ?
C2 N1 Fe1 108.8(3) . . ?
C5 C6 N1 113.4(5) . 8_556 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.094
_database_code_depnum_ccdc_archive 'CCDC 972470'
#######################################################################
#
#                 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_1

_audit_update_record             
;
2014-03-11 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H80 Fe10 N6 O34'
_chemical_formula_weight         1771.62

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   37.09(2)
_cell_length_b                   11.390(7)
_cell_length_c                   29.307(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0100(10)
_cell_angle_gamma                90.00
_cell_volume                     12379(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    21152
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      28.0

_exptl_crystal_description       strip
_exptl_crystal_colour            reddish-brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7248
_exptl_absorpt_coefficient_mu    2.369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6487
_exptl_absorpt_correction_T_max  0.7031
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           ?

_diffrn_ambient_temperature      386(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  RAXIS-RAPID
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            45224
_diffrn_reflns_av_R_equivalents  0.1679
_diffrn_reflns_av_sigmaI/netI    0.1714
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         25.03
_reflns_number_total             10909
_reflns_number_gt                7413
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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)+(0.0000P)²+298.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000163(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10909
_refine_ls_number_parameters     878
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0991
_refine_ls_wR_factor_ref         0.2036
_refine_ls_wR_factor_gt          0.1801
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.001
_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 0.12137(7) -0.05522(18) 0.75698(8) 0.0396(6) Uani 1 1 d . . .
Fe2 Fe 0.09853(6) 0.11036(18) 0.84775(8) 0.0381(5) Uani 1 1 d . . .
Fe3 Fe 0.10618(6) 0.23042(18) 0.75307(8) 0.0388(6) Uani 1 1 d . A .
Fe4 Fe 0.18310(6) 0.12100(18) 0.80566(8) 0.0379(5) Uani 1 1 d . . .
Fe5 Fe 0.14669(6) 0.14466(18) 0.92526(8) 0.0380(5) Uani 1 1 d . . .
Fe6 Fe 0.14228(6) 0.37734(17) 0.84478(8) 0.0365(5) Uani 1 1 d . . .
Fe7 Fe 0.18018(7) 0.41485(18) 0.96135(9) 0.0392(6) Uani 1 1 d . . .
Fe8 Fe 0.10766(7) 0.27987(18) 1.02007(8) 0.0397(6) Uani 1 1 d . B .
Fe9 Fe 0.09526(6) 0.39705(18) 0.92595(8) 0.0379(5) Uani 1 1 d . . .
Fe10 Fe 0.11584(7) 0.56587(19) 1.01372(9) 0.0426(6) Uani 1 1 d . . .
O1 O 0.1329(3) 0.1459(8) 0.7978(4) 0.039(3) Uani 1 1 d . . .
O2 O 0.1194(3) 0.2582(9) 0.8870(4) 0.038(2) Uani 1 1 d . . .
O3 O 0.1301(3) 0.3785(8) 0.9739(3) 0.035(2) Uani 1 1 d . . .
O4 O 0.0985(4) -0.1986(9) 0.7432(4) 0.056(3) Uani 1 1 d . . .
O5 O 0.1731(3) -0.0395(8) 0.7705(4) 0.041(3) Uani 1 1 d . . .
O6 O 0.0977(3) 0.0688(8) 0.7243(4) 0.046(3) Uani 1 1 d . . .
O7 O 0.1009(3) -0.0505(8) 0.8175(3) 0.036(2) Uani 1 1 d . . .
O8 O 0.0677(3) 0.2029(8) 0.8041(4) 0.038(3) Uani 1 1 d . . .
O9 O 0.1043(3) 0.0392(8) 0.9108(4) 0.037(2) Uani 1 1 d . . .
O10 O 0.1661(3) 0.0591(8) 0.8687(3) 0.032(2) Uani 1 1 d U . .
O11 O 0.1878(3) 0.2527(8) 0.9359(4) 0.042(3) Uani 1 1 d . . .
O12 O 0.1296(3) 0.1368(8) 0.9899(3) 0.036(2) Uani 1 1 d . . .
O13 O 0.1229(3) 0.3802(8) 0.7817(4) 0.039(3) Uani 1 1 d . . .
O14 O 0.1867(3) 0.2864(8) 0.8307(4) 0.038(3) Uani 1 1 d . . .
O15 O 0.1590(3) 0.4702(8) 0.9016(3) 0.037(2) Uani 1 1 d . . .
O16 O 0.0967(3) 0.4689(8) 0.8635(3) 0.038(3) Uani 1 1 d . . .
O17 O 0.0930(3) 0.5582(8) 0.9546(4) 0.040(3) Uani 1 1 d . . .
O18 O 0.0687(3) 0.2934(8) 0.9711(4) 0.039(3) Uani 1 1 d . . .
O19 O 0.1680(3) 0.5679(8) 0.9982(4) 0.038(3) Uani 1 1 d . . .
O20 O 0.0942(3) 0.4362(9) 1.0494(4) 0.047(3) Uani 1 1 d . . .
O21 O 0.0902(3) 0.7063(10) 1.0280(4) 0.062(4) Uani 1 1 d . . .
O22 O 0.1504(3) 0.2452(8) 0.7076(4) 0.037(3) Uani 1 1 d . . .
O23 O 0.2013(3) 0.1902(9) 0.7434(3) 0.042(3) Uani 1 1 d . . .
O24 O 0.1998(3) 0.3520(9) 1.0229(4) 0.040(3) Uani 1 1 d . . .
O25 O 0.1522(3) 0.2771(8) 1.0620(3) 0.039(3) Uani 1 1 d . . .
O26 O 0.0758(3) 0.3060(9) 0.7070(4) 0.047(3) Uani 1 1 d D . .
O28 O 0.2317(3) 0.0683(10) 0.8208(5) 0.054(3) Uani 1 1 d . . .
O29 O 0.2921(4) 0.0624(14) 0.8268(5) 0.085(5) Uani 1 1 d . . .
O30 O 0.2295(3) 0.4678(9) 0.9436(4) 0.047(3) Uani 1 1 d . . .
O31 O 0.2775(4) 0.5688(14) 0.9213(6) 0.095(5) Uani 1 1 d . . .
O32 O 0.0807(3) 0.1929(11) 1.0684(4) 0.056(3) Uani 1 1 d D . .
N1 N 0.1463(4) -0.0852(10) 0.6873(4) 0.042(3) Uani 1 1 d . . .
N2 N 0.0435(3) 0.0380(11) 0.8646(5) 0.039(3) Uani 1 1 d . . .
N3 N 0.1836(3) 0.0163(9) 0.9544(4) 0.035(3) Uani 1 1 d . . .
N4 N 0.1749(4) 0.5211(10) 0.8136(4) 0.038(3) Uani 1 1 d . . .
N5 N 0.0371(4) 0.4486(11) 0.9138(5) 0.045(4) Uani 1 1 d . . .
N6 N 0.1391(4) 0.6045(10) 1.0832(4) 0.039(3) Uani 1 1 d . . .
C1 C 0.1023(4) -0.2430(13) 0.6993(6) 0.045(4) Uani 1 1 d . . .
H1A H 0.0828 -0.2129 0.6806 0.054 Uiso 1 1 calc R . .
H1B H 0.0998 -0.3278 0.7005 0.054 Uiso 1 1 calc R . .
C2 C 0.1377(5) -0.2134(12) 0.6766(6) 0.044(4) Uani 1 1 d . . .
H2A H 0.1358 -0.2246 0.6438 0.053 Uiso 1 1 calc R . .
H2B H 0.1566 -0.2640 0.6881 0.053 Uiso 1 1 calc R . .
C3 C 0.1964(4) -0.0935(13) 0.7393(5) 0.039(4) Uani 1 1 d . . .
H3A H 0.1955 -0.1778 0.7439 0.047 Uiso 1 1 calc R . .
H3B H 0.2208 -0.0676 0.7453 0.047 Uiso 1 1 calc R . .
C4 C 0.1865(5) -0.0649(15) 0.6882(5) 0.047(4) Uani 1 1 d . . .
H4A H 0.1923 0.0157 0.6805 0.056 Uiso 1 1 calc R . .
H4B H 0.1988 -0.1173 0.6673 0.056 Uiso 1 1 calc R . .
C5 C 0.0923(5) 0.0410(14) 0.6787(6) 0.049(4) Uani 1 1 d . . .
H5A H 0.0831 0.1095 0.6628 0.059 Uiso 1 1 calc R . .
H5B H 0.0744 -0.0206 0.6764 0.059 Uiso 1 1 calc R . .
C6 C 0.1275(4) -0.0002(14) 0.6551(5) 0.041(4) Uani 1 1 d . . .
H6A H 0.1219 -0.0390 0.6264 0.049 Uiso 1 1 calc R . .
H6B H 0.1429 0.0665 0.6488 0.049 Uiso 1 1 calc R . .
C7 C 0.0797(4) -0.1364(14) 0.8405(7) 0.055(5) Uani 1 1 d . . .
H7A H 0.0901 -0.1538 0.8702 0.066 Uiso 1 1 calc R . .
H7B H 0.0789 -0.2084 0.8229 0.066 Uiso 1 1 calc R . .
C8 C 0.0411(5) -0.0855(13) 0.8462(6) 0.046(4) Uani 1 1 d . . .
H8A H 0.0289 -0.0852 0.8170 0.055 Uiso 1 1 calc R . .
H8B H 0.0274 -0.1341 0.8671 0.055 Uiso 1 1 calc R . .
C9 C 0.0326(5) 0.1583(15) 0.7957(6) 0.052(5) Uani 1 1 d . . .
H9A H 0.0340 0.0944 0.7740 0.062 Uiso 1 1 calc R . .
H9B H 0.0176 0.2196 0.7828 0.062 Uiso 1 1 calc R . .
C10 C 0.0159(5) 0.1144(14) 0.8403(6) 0.052(5) Uani 1 1 d . . .
H10A H -0.0057 0.0692 0.8339 0.063 Uiso 1 1 calc R . .
H10B H 0.0093 0.1804 0.8594 0.063 Uiso 1 1 calc R . .
C11 C 0.0745(4) -0.0014(14) 0.9355(6) 0.042(4) Uani 1 1 d . . .
H11A H 0.0766 0.0235 0.9670 0.051 Uiso 1 1 calc R . .
H11B H 0.0742 -0.0865 0.9349 0.051 Uiso 1 1 calc R . .
C12 C 0.0399(4) 0.0449(15) 0.9158(6) 0.048(4) Uani 1 1 d . . .
H12A H 0.0360 0.1254 0.9254 0.057 Uiso 1 1 calc R . .
H12B H 0.0196 -0.0023 0.9261 0.057 Uiso 1 1 calc R . .
C13 C 0.1730(4) -0.0621(13) 0.8783(6) 0.047(4) Uani 1 1 d . . .
H13A H 0.1833 -0.1009 0.8519 0.056 Uiso 1 1 calc R . .
H13B H 0.1509 -0.1020 0.8867 0.056 Uiso 1 1 calc R . .
C14 C 0.1996(4) -0.0629(13) 0.9180(5) 0.038(4) Uani 1 1 d . . .
H14A H 0.2027 -0.1419 0.9297 0.046 Uiso 1 1 calc R . .
H14B H 0.2229 -0.0335 0.9083 0.046 Uiso 1 1 calc R . .
C15 C 0.2224(5) 0.1956(14) 0.9427(6) 0.054(5) Uani 1 1 d . . .
H15A H 0.2395 0.2495 0.9564 0.065 Uiso 1 1 calc R . .
H15B H 0.2321 0.1686 0.9138 0.065 Uiso 1 1 calc R . .
C16 C 0.2151(4) 0.0893(13) 0.9752(5) 0.035(4) Uani 1 1 d . . .
H16A H 0.2366 0.0411 0.9779 0.042 Uiso 1 1 calc R . .
H16B H 0.2086 0.1172 1.0054 0.042 Uiso 1 1 calc R . .
C17 C 0.1398(5) 0.0377(12) 1.0163(6) 0.052(5) Uani 1 1 d . . .
H17A H 0.1184 -0.0009 1.0279 0.063 Uiso 1 1 calc R . .
H17B H 0.1540 0.0635 1.0422 0.063 Uiso 1 1 calc R . .
C18 C 0.1621(4) -0.0509(13) 0.9880(5) 0.041(4) Uani 1 1 d . . .
H18A H 0.1778 -0.0957 1.0078 0.049 Uiso 1 1 calc R . .
H18B H 0.1461 -0.1050 0.9723 0.049 Uiso 1 1 calc R . .
C19 C 0.1294(5) 0.4851(12) 0.7533(6) 0.049(4) Uani 1 1 d . . .
H19A H 0.1066 0.5162 0.7424 0.059 Uiso 1 1 calc R . .
H19B H 0.1440 0.4643 0.7271 0.059 Uiso 1 1 calc R . .
C20 C 0.1492(4) 0.5794(12) 0.7825(6) 0.043(4) Uani 1 1 d . . .
H20A H 0.1621 0.6332 0.7626 0.052 Uiso 1 1 calc R . .
H20B H 0.1318 0.6242 0.8000 0.052 Uiso 1 1 calc R . .
C21 C 0.2179(4) 0.3616(12) 0.8233(6) 0.043(4) Uani 1 1 d . . .
H21A H 0.2375 0.3171 0.8100 0.052 Uiso 1 1 calc R . .
H21B H 0.2260 0.3947 0.8521 0.052 Uiso 1 1 calc R . .
C22 C 0.2057(4) 0.4608(12) 0.7904(6) 0.040(4) Uani 1 1 d . . .
H22A H 0.2253 0.5155 0.7849 0.048 Uiso 1 1 calc R . .
H22B H 0.1981 0.4282 0.7614 0.048 Uiso 1 1 calc R . .
C23 C 0.1614(4) 0.5952(12) 0.8895(5) 0.037(4) Uani 1 1 d U . .
H23A H 0.1702 0.6404 0.9153 0.044 Uiso 1 1 calc R . .
H23B H 0.1379 0.6250 0.8810 0.044 Uiso 1 1 calc R . .
C24 C 0.1878(4) 0.6057(12) 0.8489(5) 0.039(4) Uani 1 1 d U . .
H24A H 0.1878 0.6851 0.8369 0.047 Uiso 1 1 calc R . .
H24B H 0.2122 0.5862 0.8584 0.047 Uiso 1 1 calc R . .
C25 C 0.0649(4) 0.4970(14) 0.8394(6) 0.046(4) Uani 1 1 d . . .
H25A H 0.0663 0.4674 0.8084 0.055 Uiso 1 1 calc R . .
H25B H 0.0618 0.5815 0.8381 0.055 Uiso 1 1 calc R . .
C26 C 0.0339(5) 0.4417(14) 0.8639(6) 0.042(4) Uani 1 1 d . . .
H26A H 0.0117 0.4802 0.8546 0.051 Uiso 1 1 calc R . .
H26B H 0.0322 0.3598 0.8550 0.051 Uiso 1 1 calc R . .
C27 C 0.0688(5) 0.6343(14) 0.9350(6) 0.047(4) Uani 1 1 d . . .
H27A H 0.0764 0.6540 0.9042 0.057 Uiso 1 1 calc R . .
H27B H 0.0673 0.7061 0.9526 0.057 Uiso 1 1 calc R . .
C28 C 0.0314(4) 0.5711(13) 0.9340(6) 0.049(5) Uani 1 1 d . . .
H28A H 0.0217 0.5651 0.9646 0.058 Uiso 1 1 calc R . .
H28B H 0.0145 0.6152 0.9154 0.058 Uiso 1 1 calc R . .
C29 C 0.0318(4) 0.3270(15) 0.9823(6) 0.048(4) Uani 1 1 d . . .
H29A H 0.0320 0.3907 1.0043 0.058 Uiso 1 1 calc R . .
H29B H 0.0192 0.2609 0.9957 0.058 Uiso 1 1 calc R . .
C30 C 0.0130(4) 0.3655(13) 0.9394(6) 0.042(4) Uani 1 1 d . . .
H30A H 0.0076 0.2978 0.9206 0.050 Uiso 1 1 calc R . .
H30B H -0.0095 0.4042 0.9470 0.050 Uiso 1 1 calc R . .
C31 C 0.1903(5) 0.6238(13) 1.0301(6) 0.047(4) Uani 1 1 d . . .
H31A H 0.1891 0.7082 1.0259 0.056 Uiso 1 1 calc R . .
H31B H 0.2151 0.5994 1.0256 0.056 Uiso 1 1 calc R . .
C32 C 0.1786(5) 0.5932(13) 1.0779(5) 0.046(4) Uani 1 1 d . . .
H32A H 0.1858 0.5132 1.0848 0.055 Uiso 1 1 calc R . .
H32B H 0.1906 0.6449 1.0994 0.055 Uiso 1 1 calc R . .
C33 C 0.0875(4) 0.4629(15) 1.0963(6) 0.047(4) Uani 1 1 d . . .
H33A H 0.0813 0.3921 1.1130 0.056 Uiso 1 1 calc R . .
H33B H 0.0676 0.5181 1.0990 0.056 Uiso 1 1 calc R . .
C34 C 0.1222(5) 0.5170(13) 1.1156(5) 0.048(4) Uani 1 1 d . . .
H34A H 0.1168 0.5559 1.1442 0.057 Uiso 1 1 calc R . .
H34B H 0.1394 0.4548 1.1219 0.057 Uiso 1 1 calc R . .
C35 C 0.0906(5) 0.7512(14) 1.0730(6) 0.051(5) Uani 1 1 d . . .
H35A H 0.0724 0.7123 1.0913 0.061 Uiso 1 1 calc R . .
H35B H 0.0854 0.8347 1.0726 0.061 Uiso 1 1 calc R . .
C36 C 0.1262(5) 0.7308(13) 1.0923(6) 0.053(5) Uani 1 1 d . . .
H36A H 0.1254 0.7444 1.1250 0.063 Uiso 1 1 calc R . .
H36B H 0.1432 0.7858 1.0792 0.063 Uiso 1 1 calc R . .
C37 C 0.1843(5) 0.2349(12) 0.7105(6) 0.049(5) Uani 1 1 d . . .
H37 H 0.1979 0.2628 0.6861 0.059 Uiso 1 1 calc R . .
C38 C 0.1844(4) 0.3022(13) 1.0580(6) 0.045(4) Uani 1 1 d . . .
H38 H 0.1992 0.2838 1.0825 0.054 Uiso 1 1 calc R . .
C40 C 0.2629(6) 0.0894(14) 0.8124(6) 0.053(5) Uani 1 1 d . . .
H40 H 0.2650 0.1410 0.7879 0.064 Uiso 1 1 calc R . .
C41 C 0.2470(5) 0.5625(18) 0.9357(7) 0.059(5) Uani 1 1 d . . .
H41 H 0.2352 0.6329 0.9415 0.071 Uiso 1 1 calc R . .
O27 O 0.0294(5) 0.4066(19) 0.7352(7) 0.052(7) Uani 0.48(2) 1 d PDU A 1
C39 C 0.0484(12) 0.366(5) 0.704(2) 0.056(10) Uani 0.48(2) 1 d PDU A 1
H39A H 0.0410 0.3842 0.6742 0.068 Uiso 0.48(2) 1 calc PR A 1
O27B O 0.0458(7) 0.4646(19) 0.6843(10) 0.083(9) Uani 0.52(2) 1 d PDU A 2
C39B C 0.0535(12) 0.385(4) 0.712(2) 0.045(9) Uani 0.52(2) 1 d PDU A 2
H39B H 0.0412 0.3863 0.7401 0.054 Uiso 0.52(2) 1 calc PR A 2
O33 O 0.0391(7) 0.069(2) 1.0426(11) 0.089(9) Uani 0.50(2) 1 d PDU B 1
C42 C 0.0553(10) 0.125(4) 1.073(3) 0.065(9) Uani 0.50(2) 1 d PDU B 1
H42A H 0.0471 0.1141 1.1027 0.078 Uiso 0.50(2) 1 calc PR B 1
O33B O 0.0408(6) 0.079(2) 1.1040(9) 0.076(8) Uani 0.50(2) 1 d PDU B 2
C42B C 0.0513(10) 0.145(5) 1.072(3) 0.076(10) Uani 0.50(2) 1 d PDU B 2
H42B H 0.0349 0.1580 1.0487 0.091 Uiso 0.50(2) 1 calc PR B 2
O1W O -0.0126(8) 0.688(3) 0.8263(10) 0.083(9) Uani 0.50 1 d PU . .
O2W O -0.0029(10) 0.680(2) 0.7687(9) 0.090(10) Uani 0.50 1 d PU . .


_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 O4 1.884(11) . ?
Fe1 O6 1.920(10) . ?
Fe1 O7 1.929(10) . ?
Fe1 O5 1.966(11) . ?
Fe1 N1 2.269(12) . ?
Fe2 O1 1.984(11) . ?
Fe2 O8 2.014(11) . ?
Fe2 O9 2.029(10) . ?
Fe2 O7 2.037(10) . ?
Fe2 O2 2.180(11) . ?
Fe2 N2 2.256(13) . ?
Fe3 O1 1.905(10) . ?
Fe3 O26 1.957(11) . ?
Fe3 O13 2.000(10) . ?
Fe3 O6 2.049(10) . ?
Fe3 O8 2.091(11) . ?
Fe3 O22 2.120(10) . ?
Fe4 O1 1.895(11) . ?
Fe4 O28 1.951(12) . ?
Fe4 O14 2.026(9) . ?
Fe4 O10 2.075(10) . ?
Fe4 O23 2.098(10) . ?
Fe4 O5 2.131(10) . ?
Fe5 O11 1.984(10) . ?
Fe5 O2 1.989(10) . ?
Fe5 O12 2.000(10) . ?
Fe5 O9 2.022(10) . ?
Fe5 O10 2.055(10) . ?
Fe5 N3 2.177(11) . ?
Fe6 O13 1.983(11) . ?
Fe6 O14 1.990(10) . ?
Fe6 O2 2.023(11) . ?
Fe6 O16 2.060(10) . ?
Fe6 O15 2.068(10) . ?
Fe6 N4 2.231(12) . ?
Fe7 O3 1.938(10) . ?
Fe7 O30 1.996(11) . ?
Fe7 O11 2.012(10) . ?
Fe7 O15 2.020(10) . ?
Fe7 O24 2.073(10) . ?
Fe7 O19 2.099(10) . ?
Fe8 O3 1.945(10) . ?
Fe8 O32 1.996(12) . ?
Fe8 O12 2.024(10) . ?
Fe8 O18 2.041(11) . ?
Fe8 O20 2.040(10) . ?
Fe8 O25 2.057(11) . ?
Fe9 O3 1.922(10) . ?
Fe9 O16 2.005(11) . ?
Fe9 O17 2.020(10) . ?
Fe9 O18 2.029(10) . ?
Fe9 O2 2.146(10) . ?
Fe9 N5 2.264(14) . ?
Fe10 O21 1.908(11) . ?
Fe10 O17 1.931(11) . ?
Fe10 O20 1.981(12) . ?
Fe10 O19 1.989(10) . ?
Fe10 N6 2.254(13) . ?
O4 C1 1.389(19) . ?
O5 C3 1.400(17) . ?
O6 C5 1.39(2) . ?
O7 C7 1.426(18) . ?
O8 C9 1.416(19) . ?
O9 C11 1.400(18) . ?
O10 C13 1.431(16) . ?
O11 C15 1.452(19) . ?
O12 C17 1.421(17) . ?
O13 C19 1.476(16) . ?
O14 C21 1.454(17) . ?
O15 C23 1.470(15) . ?
O16 C25 1.412(17) . ?
O17 C27 1.372(18) . ?
O18 C29 1.458(18) . ?
O19 C31 1.402(18) . ?
O20 C33 1.429(19) . ?
O21 C35 1.414(19) . ?
O22 C37 1.27(2) . ?
O23 C37 1.261(18) . ?
O24 C38 1.306(19) . ?
O25 C38 1.234(19) . ?
O26 C39 1.230(17) . ?
O26 C39B 1.234(17) . ?
O28 C40 1.21(2) . ?
O29 C40 1.20(2) . ?
O30 C41 1.28(2) . ?
O31 C41 1.21(2) . ?
O32 C42 1.227(17) . ?
O32 C42B 1.229(17) . ?
N1 C4 1.51(2) . ?
N1 C6 1.521(18) . ?
N1 C2 1.528(17) . ?
N2 C12 1.51(2) . ?
N2 C8 1.508(18) . ?
N2 C10 1.52(2) . ?
N3 C18 1.481(19) . ?
N3 C14 1.517(18) . ?
N3 C16 1.558(17) . ?
N4 C20 1.477(18) . ?
N4 C24 1.492(18) . ?
N4 C22 1.497(19) . ?
N5 C26 1.47(2) . ?
N5 C30 1.501(19) . ?
N5 C28 1.529(17) . ?
N6 C32 1.48(2) . ?
N6 C34 1.513(18) . ?
N6 C36 1.540(17) . ?
C1 C2 1.51(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.58(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.55(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.55(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.53(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.50(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.53(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.56(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.544(19) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.558(19) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.55(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.547(19) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.50(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.56(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.50(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.51(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.54(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.46(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
O27 C39 1.25(5) . ?
C39 H39A 0.9300 . ?
O27B C39B 1.26(5) . ?
C39B H39B 0.9300 . ?
O33 C42 1.25(5) . ?
C42 H42A 0.9300 . ?
O33B C42B 1.25(5) . ?
C42B H42B 0.9300 . ?
O1W O2W 1.73(4) . ?
O2W O2W 1.12(5) 2_556 ?

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
O4 Fe1 O6 108.9(5) . . ?
O4 Fe1 O7 92.6(5) . . ?
O6 Fe1 O7 104.9(5) . . ?
O4 Fe1 O5 124.1(5) . . ?
O6 Fe1 O5 118.7(5) . . ?
O7 Fe1 O5 101.3(5) . . ?
O4 Fe1 N1 81.9(5) . . ?
O6 Fe1 N1 81.3(5) . . ?
O7 Fe1 N1 172.9(4) . . ?
O5 Fe1 N1 78.3(5) . . ?
O1 Fe2 O8 77.9(4) . . ?
O1 Fe2 O9 133.3(4) . . ?
O8 Fe2 O9 148.0(4) . . ?
O1 Fe2 O7 80.4(4) . . ?
O8 Fe2 O7 102.6(4) . . ?
O9 Fe2 O7 91.9(4) . . ?
O1 Fe2 O2 90.2(4) . . ?
O8 Fe2 O2 97.6(4) . . ?
O9 Fe2 O2 77.9(4) . . ?
O7 Fe2 O2 155.3(4) . . ?
O1 Fe2 N2 144.9(5) . . ?
O8 Fe2 N2 79.4(5) . . ?
O9 Fe2 N2 75.6(5) . . ?
O7 Fe2 N2 78.8(4) . . ?
O2 Fe2 N2 119.2(4) . . ?
O1 Fe3 O26 175.1(5) . . ?
O1 Fe3 O13 88.9(4) . . ?
O26 Fe3 O13 95.4(4) . . ?
O1 Fe3 O6 84.8(4) . . ?
O26 Fe3 O6 91.3(4) . . ?
O13 Fe3 O6 170.7(5) . . ?
O1 Fe3 O8 77.8(4) . . ?
O26 Fe3 O8 99.5(5) . . ?
O13 Fe3 O8 92.3(4) . . ?
O6 Fe3 O8 93.1(4) . . ?
O1 Fe3 O22 94.0(4) . . ?
O26 Fe3 O22 88.7(5) . . ?
O13 Fe3 O22 87.5(4) . . ?
O6 Fe3 O22 86.1(5) . . ?
O8 Fe3 O22 171.8(4) . . ?
O1 Fe4 O28 168.6(5) . . ?
O1 Fe4 O14 88.3(4) . . ?
O28 Fe4 O14 98.2(5) . . ?
O1 Fe4 O10 82.0(4) . . ?
O28 Fe4 O10 88.5(5) . . ?
O14 Fe4 O10 90.8(4) . . ?
O1 Fe4 O23 98.9(4) . . ?
O28 Fe4 O23 90.8(5) . . ?
O14 Fe4 O23 86.7(4) . . ?
O10 Fe4 O23 177.4(4) . . ?
O1 Fe4 O5 84.1(4) . . ?
O28 Fe4 O5 90.4(5) . . ?
O14 Fe4 O5 169.8(4) . . ?
O10 Fe4 O5 94.9(4) . . ?
O23 Fe4 O5 87.6(4) . . ?
O11 Fe5 O2 94.4(4) . . ?
O11 Fe5 O12 97.0(5) . . ?
O2 Fe5 O12 113.7(4) . . ?
O11 Fe5 O9 176.6(5) . . ?
O2 Fe5 O9 82.6(4) . . ?
O12 Fe5 O9 85.7(4) . . ?
O11 Fe5 O10 98.7(4) . . ?
O2 Fe5 O10 91.8(4) . . ?
O12 Fe5 O10 148.7(4) . . ?
O9 Fe5 O10 79.7(4) . . ?
O11 Fe5 N3 82.6(4) . . ?
O2 Fe5 N3 167.9(5) . . ?
O12 Fe5 N3 78.4(4) . . ?
O9 Fe5 N3 99.9(4) . . ?
O10 Fe5 N3 77.1(4) . . ?
O13 Fe6 O14 96.6(4) . . ?
O13 Fe6 O2 115.4(4) . . ?
O14 Fe6 O2 97.2(4) . . ?
O13 Fe6 O16 86.7(4) . . ?
O14 Fe6 O16 176.5(4) . . ?
O2 Fe6 O16 80.3(4) . . ?
O13 Fe6 O15 148.3(4) . . ?
O14 Fe6 O15 100.7(4) . . ?
O2 Fe6 O15 88.7(4) . . ?
O16 Fe6 O15 76.9(4) . . ?
O13 Fe6 N4 78.6(4) . . ?
O14 Fe6 N4 81.2(4) . . ?
O2 Fe6 N4 166.0(5) . . ?
O16 Fe6 N4 100.5(5) . . ?
O15 Fe6 N4 78.0(4) . . ?
O3 Fe7 O30 173.1(5) . . ?
O3 Fe7 O11 90.5(4) . . ?
O30 Fe7 O11 93.0(4) . . ?
O3 Fe7 O15 81.9(4) . . ?
O30 Fe7 O15 92.1(5) . . ?
O11 Fe7 O15 91.2(4) . . ?
O3 Fe7 O24 95.5(4) . . ?
O30 Fe7 O24 90.6(5) . . ?
O11 Fe7 O24 87.5(4) . . ?
O15 Fe7 O24 177.1(4) . . ?
O3 Fe7 O19 82.8(4) . . ?
O30 Fe7 O19 94.6(4) . . ?
O11 Fe7 O19 169.4(4) . . ?
O15 Fe7 O19 95.9(4) . . ?
O24 Fe7 O19 85.1(4) . . ?
O3 Fe8 O32 173.7(5) . . ?
O3 Fe8 O12 89.4(4) . . ?
O32 Fe8 O12 96.4(5) . . ?
O3 Fe8 O18 76.8(4) . . ?
O32 Fe8 O18 100.5(5) . . ?
O12 Fe8 O18 92.2(4) . . ?
O3 Fe8 O20 83.9(4) . . ?
O32 Fe8 O20 90.6(5) . . ?
O12 Fe8 O20 170.2(5) . . ?
O18 Fe8 O20 93.3(5) . . ?
O3 Fe8 O25 94.6(4) . . ?
O32 Fe8 O25 88.3(5) . . ?
O12 Fe8 O25 85.8(4) . . ?
O18 Fe8 O25 171.2(4) . . ?
O20 Fe8 O25 87.6(5) . . ?
O3 Fe9 O16 134.0(5) . . ?
O3 Fe9 O17 79.9(4) . . ?
O16 Fe9 O17 90.6(4) . . ?
O3 Fe9 O18 77.6(4) . . ?
O16 Fe9 O18 147.8(4) . . ?
O17 Fe9 O18 103.7(4) . . ?
O3 Fe9 O2 91.6(4) . . ?
O16 Fe9 O2 78.7(4) . . ?
O17 Fe9 O2 155.3(4) . . ?
O18 Fe9 O2 96.9(4) . . ?
O3 Fe9 N5 141.6(5) . . ?
O16 Fe9 N5 77.1(5) . . ?
O17 Fe9 N5 77.8(4) . . ?
O18 Fe9 N5 77.9(5) . . ?
O2 Fe9 N5 120.3(4) . . ?
O21 Fe10 O17 90.9(5) . . ?
O21 Fe10 O20 107.9(6) . . ?
O17 Fe10 O20 105.2(5) . . ?
O21 Fe10 O19 121.7(5) . . ?
O17 Fe10 O19 102.9(5) . . ?
O20 Fe10 O19 121.7(5) . . ?
O21 Fe10 N6 80.2(4) . . ?
O17 Fe10 N6 170.8(4) . . ?
O20 Fe10 N6 79.8(5) . . ?
O19 Fe10 N6 80.3(5) . . ?
Fe4 O1 Fe3 132.1(6) . . ?
Fe4 O1 Fe2 120.7(5) . . ?
Fe3 O1 Fe2 106.0(5) . . ?
Fe5 O2 Fe6 124.5(5) . . ?
Fe5 O2 Fe9 113.0(5) . . ?
Fe6 O2 Fe9 90.3(4) . . ?
Fe5 O2 Fe2 88.6(4) . . ?
Fe6 O2 Fe2 110.2(5) . . ?
Fe9 O2 Fe2 134.6(5) . . ?
Fe9 O3 Fe7 118.8(5) . . ?
Fe9 O3 Fe8 106.5(5) . . ?
Fe7 O3 Fe8 131.8(5) . . ?
C1 O4 Fe1 118.0(10) . . ?
C3 O5 Fe1 115.5(9) . . ?
C3 O5 Fe4 125.8(9) . . ?
Fe1 O5 Fe4 110.2(5) . . ?
C5 O6 Fe1 112.2(10) . . ?
C5 O6 Fe3 128.5(9) . . ?
Fe1 O6 Fe3 112.6(5) . . ?
C7 O7 Fe1 129.3(10) . . ?
C7 O7 Fe2 112.8(9) . . ?
Fe1 O7 Fe2 116.3(5) . . ?
C9 O8 Fe2 116.3(9) . . ?
C9 O8 Fe3 123.8(10) . . ?
Fe2 O8 Fe3 98.3(4) . . ?
C11 O9 Fe5 134.5(9) . . ?
C11 O9 Fe2 121.2(9) . . ?
Fe5 O9 Fe2 92.1(4) . . ?
C13 O10 Fe5 111.1(10) . . ?
C13 O10 Fe4 116.7(10) . . ?
Fe5 O10 Fe4 131.6(4) . . ?
C15 O11 Fe5 115.0(9) . . ?
C15 O11 Fe7 119.0(9) . . ?
Fe5 O11 Fe7 121.3(5) . . ?
C17 O12 Fe5 117.8(9) . . ?
C17 O12 Fe8 120.6(9) . . ?
Fe5 O12 Fe8 120.4(5) . . ?
C19 O13 Fe6 118.7(9) . . ?
C19 O13 Fe3 120.3(9) . . ?
Fe6 O13 Fe3 119.3(5) . . ?
C21 O14 Fe6 112.5(8) . . ?
C21 O14 Fe4 123.2(8) . . ?
Fe6 O14 Fe4 120.3(5) . . ?
C23 O15 Fe7 119.2(9) . . ?
C23 O15 Fe6 108.6(9) . . ?
Fe7 O15 Fe6 130.9(5) . . ?
C25 O16 Fe9 121.8(10) . . ?
C25 O16 Fe6 131.8(9) . . ?
Fe9 O16 Fe6 93.4(4) . . ?
C27 O17 Fe10 129.4(10) . . ?
C27 O17 Fe9 115.3(10) . . ?
Fe10 O17 Fe9 113.3(5) . . ?
C29 O18 Fe9 116.7(9) . . ?
C29 O18 Fe8 121.8(10) . . ?
Fe9 O18 Fe8 99.2(4) . . ?
C31 O19 Fe10 115.2(10) . . ?
C31 O19 Fe7 126.5(9) . . ?
Fe10 O19 Fe7 108.5(5) . . ?
C33 O20 Fe10 114.8(10) . . ?
C33 O20 Fe8 129.4(10) . . ?
Fe10 O20 Fe8 109.2(5) . . ?
C35 O21 Fe10 120.2(10) . . ?
C37 O22 Fe3 136.0(11) . . ?
C37 O23 Fe4 131.0(12) . . ?
C38 O24 Fe7 133.0(11) . . ?
C38 O25 Fe8 135.8(11) . . ?
C39 O26 C39B 18(4) . . ?
C39 O26 Fe3 141(3) . . ?
C39B O26 Fe3 128(3) . . ?
C40 O28 Fe4 141.1(12) . . ?
C41 O30 Fe7 140.0(12) . . ?
C42 O32 C42B 13(5) . . ?
C42 O32 Fe8 141(3) . . ?
C42B O32 Fe8 137(4) . . ?
C4 N1 C6 111.6(12) . . ?
C4 N1 C2 110.9(12) . . ?
C6 N1 C2 112.6(12) . . ?
C4 N1 Fe1 111.4(9) . . ?
C6 N1 Fe1 106.0(9) . . ?
C2 N1 Fe1 104.1(9) . . ?
C12 N2 C8 113.4(13) . . ?
C12 N2 C10 112.2(12) . . ?
C8 N2 C10 109.2(13) . . ?
C12 N2 Fe2 106.2(9) . . ?
C8 N2 Fe2 108.3(9) . . ?
C10 N2 Fe2 107.3(9) . . ?
C18 N3 C14 111.7(11) . . ?
C18 N3 C16 114.8(11) . . ?
C14 N3 C16 107.4(11) . . ?
C18 N3 Fe5 105.5(9) . . ?
C14 N3 Fe5 111.7(9) . . ?
C16 N3 Fe5 105.5(8) . . ?
C20 N4 C24 110.2(11) . . ?
C20 N4 C22 114.6(12) . . ?
C24 N4 C22 111.5(12) . . ?
C20 N4 Fe6 103.5(9) . . ?
C24 N4 Fe6 111.4(9) . . ?
C22 N4 Fe6 105.3(8) . . ?
C26 N5 C30 114.5(13) . . ?
C26 N5 C28 115.0(13) . . ?
C30 N5 C28 107.5(13) . . ?
C26 N5 Fe9 102.7(10) . . ?
C30 N5 Fe9 108.9(9) . . ?
C28 N5 Fe9 107.9(10) . . ?
C32 N6 C34 114.8(12) . . ?
C32 N6 C36 114.0(13) . . ?
C34 N6 C36 112.1(12) . . ?
C32 N6 Fe10 105.5(9) . . ?
C34 N6 Fe10 106.3(9) . . ?
C36 N6 Fe10 102.7(9) . . ?
O4 C1 C2 114.5(15) . . ?
O4 C1 H1A 108.6 . . ?
C2 C1 H1A 108.6 . . ?
O4 C1 H1B 108.6 . . ?
C2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 N1 107.8(13) . . ?
C1 C2 H2A 110.2 . . ?
N1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
N1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
O5 C3 C4 112.7(13) . . ?
O5 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
O5 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
N1 C4 C3 102.4(12) . . ?
N1 C4 H4A 111.3 . . ?
C3 C4 H4A 111.3 . . ?
N1 C4 H4B 111.3 . . ?
C3 C4 H4B 111.3 . . ?
H4A C4 H4B 109.2 . . ?
O6 C5 C6 112.3(14) . . ?
O6 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
O6 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
N1 C6 C5 107.6(13) . . ?
N1 C6 H6A 110.2 . . ?
C5 C6 H6A 110.2 . . ?
N1 C6 H6B 110.2 . . ?
C5 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
O7 C7 C8 107.6(13) . . ?
O7 C7 H7A 110.2 . . ?
C8 C7 H7A 110.2 . . ?
O7 C7 H7B 110.2 . . ?
C8 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
N2 C8 C7 109.5(13) . . ?
N2 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
N2 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
O8 C9 C10 110.0(14) . . ?
O8 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
O8 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C9 C10 N2 108.4(14) . . ?
C9 C10 H10A 110.0 . . ?
N2 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
N2 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
O9 C11 C12 111.2(13) . . ?
O9 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
O9 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 N2 106.7(12) . . ?
C11 C12 H12A 110.4 . . ?
N2 C12 H12A 110.4 . . ?
C11 C12 H12B 110.4 . . ?
N2 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
O10 C13 C14 105.8(12) . . ?
O10 C13 H13A 110.6 . . ?
C14 C13 H13A 110.6 . . ?
O10 C13 H13B 110.6 . . ?
C14 C13 H13B 110.6 . . ?
H13A C13 H13B 108.7 . . ?
N3 C14 C13 106.2(12) . . ?
N3 C14 H14A 110.5 . . ?
C13 C14 H14A 110.5 . . ?
N3 C14 H14B 110.5 . . ?
C13 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
O11 C15 C16 106.1(13) . . ?
O11 C15 H15A 110.5 . . ?
C16 C15 H15A 110.5 . . ?
O11 C15 H15B 110.5 . . ?
C16 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
N3 C16 C15 107.7(11) . . ?
N3 C16 H16A 110.2 . . ?
C15 C16 H16A 110.2 . . ?
N3 C16 H16B 110.2 . . ?
C15 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
O12 C17 C18 111.7(14) . . ?
O12 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
O12 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
N3 C18 C17 107.9(11) . . ?
N3 C18 H18A 110.1 . . ?
C17 C18 H18A 110.1 . . ?
N3 C18 H18B 110.1 . . ?
C17 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
O13 C19 C20 109.0(12) . . ?
O13 C19 H19A 109.9 . . ?
C20 C19 H19A 109.9 . . ?
O13 C19 H19B 109.9 . . ?
C20 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
N4 C20 C19 109.5(11) . . ?
N4 C20 H20A 109.8 . . ?
C19 C20 H20A 109.8 . . ?
N4 C20 H20B 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
O14 C21 C22 106.8(12) . . ?
O14 C21 H21A 110.4 . . ?
C22 C21 H21A 110.4 . . ?
O14 C21 H21B 110.4 . . ?
C22 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
N4 C22 C21 105.8(13) . . ?
N4 C22 H22A 110.6 . . ?
C21 C22 H22A 110.6 . . ?
N4 C22 H22B 110.6 . . ?
C21 C22 H22B 110.6 . . ?
H22A C22 H22B 108.7 . . ?
O15 C23 C24 107.4(12) . . ?
O15 C23 H23A 110.2 . . ?
C24 C23 H23A 110.2 . . ?
O15 C23 H23B 110.2 . . ?
C24 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
N4 C24 C23 106.2(12) . . ?
N4 C24 H24A 110.5 . . ?
C23 C24 H24A 110.5 . . ?
N4 C24 H24B 110.5 . . ?
C23 C24 H24B 110.5 . . ?
H24A C24 H24B 108.7 . . ?
O16 C25 C26 107.8(15) . . ?
O16 C25 H25A 110.1 . . ?
C26 C25 H25A 110.1 . . ?
O16 C25 H25B 110.1 . . ?
C26 C25 H25B 110.1 . . ?
H25A C25 H25B 108.5 . . ?
N5 C26 C25 113.2(14) . . ?
N5 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
N5 C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.8 . . ?
O17 C27 C28 107.2(13) . . ?
O17 C27 H27A 110.3 . . ?
C28 C27 H27A 110.3 . . ?
O17 C27 H27B 110.3 . . ?
C28 C27 H27B 110.3 . . ?
H27A C27 H27B 108.5 . . ?
N5 C28 C27 107.7(13) . . ?
N5 C28 H28A 110.2 . . ?
C27 C28 H28A 110.2 . . ?
N5 C28 H28B 110.2 . . ?
C27 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
O18 C29 C30 108.9(14) . . ?
O18 C29 H29A 109.9 . . ?
C30 C29 H29A 109.9 . . ?
O18 C29 H29B 109.9 . . ?
C30 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
N5 C30 C29 109.0(14) . . ?
N5 C30 H30A 109.9 . . ?
C29 C30 H30A 109.9 . . ?
N5 C30 H30B 109.9 . . ?
C29 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
O19 C31 C32 110.2(13) . . ?
O19 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
O19 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
N6 C32 C31 111.3(13) . . ?
N6 C32 H32A 109.4 . . ?
C31 C32 H32A 109.4 . . ?
N6 C32 H32B 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
O20 C33 C34 107.1(14) . . ?
O20 C33 H33A 110.3 . . ?
C34 C33 H33A 110.3 . . ?
O20 C33 H33B 110.3 . . ?
C34 C33 H33B 110.3 . . ?
H33A C33 H33B 108.6 . . ?
N6 C34 C33 112.4(14) . . ?
N6 C34 H34A 109.1 . . ?
C33 C34 H34A 109.1 . . ?
N6 C34 H34B 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.9 . . ?
O21 C35 C36 108.4(14) . . ?
O21 C35 H35A 110.0 . . ?
C36 C35 H35A 110.0 . . ?
O21 C35 H35B 110.0 . . ?
C36 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
C35 C36 N6 111.3(14) . . ?
C35 C36 H36A 109.4 . . ?
N6 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
N6 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
O23 C37 O22 125.8(16) . . ?
O23 C37 H37 117.1 . . ?
O22 C37 H37 117.1 . . ?
O25 C38 O24 126.8(16) . . ?
O25 C38 H38 116.6 . . ?
O24 C38 H38 116.6 . . ?
O29 C40 O28 138(2) . . ?
O29 C40 H40 111.1 . . ?
O28 C40 H40 111.1 . . ?
O31 C41 O30 126(2) . . ?
O31 C41 H41 117.0 . . ?
O30 C41 H41 117.0 . . ?
O26 C39 O27 128(5) . . ?
O26 C39 H39A 116.1 . . ?
O27 C39 H39A 116.1 . . ?
O26 C39B O27B 126(5) . . ?
O26 C39B H39B 116.8 . . ?
O27B C39B H39B 116.8 . . ?
O32 C42 O33 128(5) . . ?
O32 C42 H42A 116.2 . . ?
O33 C42 H42A 116.2 . . ?
O32 C42B O33B 127(5) . . ?
O32 C42B H42B 116.3 . . ?
O33B C42B H42B 116.3 . . ?
O2W O2W O1W 177(3) 2_556 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.329
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.221

_database_code_depnum_ccdc_archive 'CCDC 972471'
#######################################################################
#
#                 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_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H87 Cl4 Fe10 N7 O27'
_chemical_formula_weight         1834.50

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           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   11.154(2)
_cell_length_b                   29.642(6)
_cell_length_c                   21.965(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.05(3)
_cell_angle_gamma                90.00
_cell_volume                     7045(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15211
_cell_measurement_theta_min      1.6737
_cell_measurement_theta_max      27.9584

_exptl_crystal_description       strip
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3752
_exptl_absorpt_coefficient_mu    2.224
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6903
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  RAXIS-RAPID
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            51294
_diffrn_reflns_av_R_equivalents  0.1248
_diffrn_reflns_av_sigmaI/netI    0.1157
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         25.01
_reflns_number_total             12401
_reflns_number_gt                9270
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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)+(0.0807P)²+52.7144P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12401
_refine_ls_number_parameters     809
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0811
_refine_ls_wR_factor_ref         0.2186
_refine_ls_wR_factor_gt          0.2013
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.024
_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
O18 O 0.4739(6) 0.4508(2) 0.7087(3) 0.0209(14) Uani 1 1 d . . .
Fe1 Fe 0.66001(11) 0.23277(4) 0.78189(6) 0.0148(3) Uani 1 1 d . . .
Fe2 Fe 0.50356(11) 0.40438(4) 0.78064(6) 0.0163(3) Uani 1 1 d . . .
Fe3 Fe 0.38252(11) 0.31215(4) 0.79488(6) 0.0147(3) Uani 1 1 d . . .
Fe4 Fe 0.59238(11) 0.31296(4) 0.70316(6) 0.0148(3) Uani 1 1 d . . .
Fe5 Fe 0.52027(11) 0.14125(4) 0.76633(6) 0.0154(3) Uani 1 1 d . . .
Fe6 Fe 0.57174(11) 0.19612(4) 0.63306(6) 0.0153(3) Uani 1 1 d . . .
Fe7 Fe 0.79260(11) 0.14407(4) 0.73605(6) 0.0169(3) Uani 1 1 d . . .
Fe8 Fe 0.20191(11) 0.40216(4) 0.76505(6) 0.0173(3) Uani 1 1 d . . .
Fe9 Fe 0.35345(11) 0.23616(4) 0.70742(6) 0.0144(3) Uani 1 1 d . . .
Fe10 Fe 0.30058(11) 0.35545(4) 0.64960(6) 0.0154(3) Uani 1 1 d . . .
Cl2 Cl 0.4515(2) 0.09368(8) 0.83483(11) 0.0233(5) Uani 1 1 d . . .
Cl1 Cl 0.6505(2) 0.44684(8) 0.85054(12) 0.0252(5) Uani 1 1 d . . .
Cl4 Cl 0.1717(2) 0.34324(8) 0.54968(11) 0.0236(5) Uani 1 1 d . . .
O21 O 0.2250(5) 0.3420(2) 0.8002(3) 0.0176(13) Uani 1 1 d . . .
O2 O 0.8166(5) 0.2035(2) 0.7747(3) 0.0189(14) Uani 1 1 d . . .
O19 O 0.3843(5) 0.3621(2) 0.7361(3) 0.0178(13) Uani 1 1 d . . .
O17 O 0.3625(6) 0.4168(2) 0.6216(3) 0.0194(14) Uani 1 1 d . . .
O4 O 0.5901(5) 0.1852(2) 0.7195(3) 0.0178(13) Uani 1 1 d . . .
O10 O 0.4779(6) 0.1367(2) 0.6030(3) 0.0206(14) Uani 1 1 d . . .
O11 O 0.3575(5) 0.1724(2) 0.7359(3) 0.0168(13) Uani 1 1 d . . .
O14 O 0.6544(5) 0.2564(2) 0.6654(3) 0.0176(14) Uani 1 1 d . . .
O16 O 0.4513(5) 0.32811(19) 0.6313(3) 0.0161(13) Uani 1 1 d . . .
O13 O 0.2522(5) 0.2943(2) 0.6810(3) 0.0164(13) Uani 1 1 d . . .
O3 O 0.5877(5) 0.18977(19) 0.8339(3) 0.0162(13) Uani 1 1 d . . .
O15 O 0.6238(5) 0.3759(2) 0.7377(3) 0.0198(14) Uani 1 1 d . . .
O25 O 0.1633(5) 0.3918(2) 0.6752(3) 0.0183(14) Uani 1 1 d . . .
O20 O 0.5130(5) 0.3521(2) 0.8454(3) 0.0183(14) Uani 1 1 d . . .
O1 O 0.7326(5) 0.29379(19) 0.7758(3) 0.0159(13) Uani 1 1 d . . .
O24 O 0.3561(5) 0.4320(2) 0.8075(3) 0.0209(14) Uani 1 1 d . . .
O7 O 0.7342(5) 0.1593(2) 0.6474(3) 0.0203(14) Uani 1 1 d . . .
O5 O 0.4984(5) 0.27333(19) 0.7483(3) 0.0157(13) Uani 1 1 d . . .
O8 O 0.6893(5) 0.1118(2) 0.7824(3) 0.0192(14) Uani 1 1 d . . .
O23 O 0.0713(6) 0.4138(2) 0.8031(4) 0.0292(17) Uani 1 1 d . . .
O22 O 0.3034(5) 0.25127(19) 0.7888(3) 0.0159(13) Uani 1 1 d . . .
N2 N 0.3736(7) 0.2965(2) 0.8959(4) 0.0179(16) Uani 1 1 d . . .
O12 O 0.4062(5) 0.22364(19) 0.6287(3) 0.0151(13) Uani 1 1 d . . .
N5 N 0.1558(7) 0.4735(2) 0.7318(4) 0.0190(17) Uani 1 1 d . . .
N4 N 0.7982(7) 0.0743(2) 0.6945(4) 0.0197(17) Uani 1 1 d . . .
O9 O 0.4623(6) 0.0984(2) 0.6898(3) 0.0191(14) Uani 1 1 d . . .
C31 C 0.4803(8) 0.3183(3) 0.9389(4) 0.022(2) Uani 1 1 d . . .
H31A H 0.5509 0.2981 0.9471 0.027 Uiso 1 1 calc R . .
H31B H 0.4604 0.3251 0.9785 0.027 Uiso 1 1 calc R . .
C21 C 0.4312(8) 0.4481(3) 0.6502(5) 0.021(2) Uani 1 1 d . . .
N1 N 0.7829(7) 0.2440(2) 0.8798(4) 0.0183(17) Uani 1 1 d . . .
O6 O 0.9599(6) 0.1295(2) 0.7700(3) 0.0249(15) Uani 1 1 d . . .
C18 C 0.7227(9) 0.4010(3) 0.7220(5) 0.023(2) Uani 1 1 d . . .
H18A H 0.7810 0.4105 0.7602 0.028 Uiso 1 1 calc R . .
H18B H 0.6895 0.4277 0.6985 0.028 Uiso 1 1 calc R . .
C38 C 0.2433(7) 0.1479(3) 0.7258(5) 0.020(2) Uani 1 1 d . . .
H38A H 0.2311 0.1374 0.7657 0.024 Uiso 1 1 calc R . .
H38B H 0.2464 0.1218 0.6996 0.024 Uiso 1 1 calc R . .
C33 C 0.3797(9) 0.2467(3) 0.9008(4) 0.023(2) Uani 1 1 d . . .
H33A H 0.3530 0.2371 0.9376 0.028 Uiso 1 1 calc R . .
H33B H 0.4643 0.2368 0.9054 0.028 Uiso 1 1 calc R . .
N3 N 0.6994(7) 0.3423(3) 0.6408(4) 0.0189(17) Uani 1 1 d . . .
C32 C 0.5116(9) 0.3619(3) 0.9084(4) 0.020(2) Uani 1 1 d . . .
H32A H 0.4501 0.3848 0.9095 0.024 Uiso 1 1 calc R . .
H32B H 0.5917 0.3731 0.9311 0.024 Uiso 1 1 calc R . .
C29 C 0.1629(8) 0.3220(3) 0.8429(4) 0.021(2) Uani 1 1 d . . .
H29A H 0.1283 0.2931 0.8270 0.025 Uiso 1 1 calc R . .
H29B H 0.0961 0.3414 0.8483 0.025 Uiso 1 1 calc R . .
C7 C 1.0003(9) 0.0852(3) 0.7677(5) 0.028(2) Uani 1 1 d . . .
H7A H 0.9854 0.0683 0.8030 0.033 Uiso 1 1 calc R . .
H7B H 1.0884 0.0849 0.7705 0.033 Uiso 1 1 calc R . .
C3 C 0.7272(9) 0.2190(3) 0.9250(4) 0.021(2) Uani 1 1 d . . .
H3A H 0.6687 0.2382 0.9389 0.025 Uiso 1 1 calc R . .
H3B H 0.7914 0.2104 0.9614 0.025 Uiso 1 1 calc R . .
C39 C 0.2107(8) 0.1875(3) 0.5966(4) 0.0180(19) Uani 1 1 d . . .
H39A H 0.1378 0.1839 0.5624 0.022 Uiso 1 1 calc R . .
H39B H 0.2447 0.1578 0.6088 0.022 Uiso 1 1 calc R . .
C25 C 0.2601(8) 0.5020(3) 0.7652(5) 0.022(2) Uani 1 1 d . . .
H25A H 0.2286 0.5302 0.7776 0.026 Uiso 1 1 calc R . .
H25B H 0.3133 0.5090 0.7375 0.026 Uiso 1 1 calc R . .
C15 C 0.7740(8) 0.2646(3) 0.6539(5) 0.022(2) Uani 1 1 d . . .
H15A H 0.8006 0.2389 0.6332 0.026 Uiso 1 1 calc R . .
H15B H 0.8347 0.2701 0.6930 0.026 Uiso 1 1 calc R . .
C4 C 0.6624(9) 0.1775(3) 0.8940(4) 0.021(2) Uani 1 1 d . . .
H4A H 0.7226 0.1550 0.8894 0.025 Uiso 1 1 calc R . .
H4B H 0.6111 0.1649 0.9196 0.025 Uiso 1 1 calc R . .
C6 C 0.9266(8) 0.2212(3) 0.8148(4) 0.0183(19) Uani 1 1 d . . .
H6A H 0.9444 0.2508 0.8002 0.022 Uiso 1 1 calc R . .
H6B H 0.9959 0.2015 0.8148 0.022 Uiso 1 1 calc R . .
C20 C 0.4889(9) 0.3385(3) 0.5750(4) 0.022(2) Uani 1 1 d . . .
H20A H 0.4240 0.3550 0.5464 0.026 Uiso 1 1 calc R . .
H20B H 0.5041 0.3108 0.5545 0.026 Uiso 1 1 calc R . .
C26 C 0.3344(8) 0.4773(3) 0.8234(5) 0.022(2) Uani 1 1 d . . .
H26A H 0.4127 0.4926 0.8394 0.026 Uiso 1 1 calc R . .
H26B H 0.2891 0.4776 0.8559 0.026 Uiso 1 1 calc R . .
C24 C 0.1377(9) 0.4730(3) 0.6625(5) 0.024(2) Uani 1 1 d . . .
H24A H 0.2154 0.4794 0.6518 0.028 Uiso 1 1 calc R . .
H24B H 0.0786 0.4961 0.6437 0.028 Uiso 1 1 calc R . .
C35 C 0.1233(8) 0.2858(3) 0.6748(5) 0.022(2) Uani 1 1 d . . .
H35A H 0.0751 0.3124 0.6591 0.027 Uiso 1 1 calc R . .
H35B H 0.1085 0.2779 0.7152 0.027 Uiso 1 1 calc R . .
C37 C 0.1351(8) 0.1786(3) 0.6937(5) 0.019(2) Uani 1 1 d . . .
H37A H 0.0669 0.1604 0.6706 0.023 Uiso 1 1 calc R . .
H37B H 0.1067 0.1958 0.7251 0.023 Uiso 1 1 calc R . .
C5 C 0.9063(8) 0.2246(3) 0.8801(4) 0.022(2) Uani 1 1 d . . .
H5A H 0.9130 0.1948 0.8988 0.026 Uiso 1 1 calc R . .
H5B H 0.9703 0.2434 0.9056 0.026 Uiso 1 1 calc R . .
C22 C 0.4613(10) 0.4849(3) 0.6104(5) 0.033(3) Uani 1 1 d . . .
H22A H 0.3964 0.5070 0.6028 0.050 Uiso 1 1 calc R . .
H22B H 0.4693 0.4726 0.5711 0.050 Uiso 1 1 calc R . .
H22C H 0.5378 0.4989 0.6315 0.050 Uiso 1 1 calc R . .
C11 C 0.7639(9) 0.1266(3) 0.6043(5) 0.025(2) Uani 1 1 d . . .
H11A H 0.8497 0.1298 0.6029 0.030 Uiso 1 1 calc R . .
H11B H 0.7125 0.1317 0.5625 0.030 Uiso 1 1 calc R . .
C16 C 0.7596(8) 0.3063(3) 0.6116(5) 0.022(2) Uani 1 1 d . . .
H16A H 0.8399 0.3164 0.6074 0.026 Uiso 1 1 calc R . .
H16B H 0.7092 0.2991 0.5701 0.026 Uiso 1 1 calc R . .
C12 C 0.7416(9) 0.0795(3) 0.6263(5) 0.027(2) Uani 1 1 d . . .
H12A H 0.6534 0.0740 0.6181 0.033 Uiso 1 1 calc R . .
H12B H 0.7768 0.0575 0.6031 0.033 Uiso 1 1 calc R . .
C28 C 0.0324(9) 0.4579(3) 0.8071(5) 0.027(2) Uani 1 1 d . . .
H28A H 0.0856 0.4727 0.8431 0.032 Uiso 1 1 calc R . .
H28B H -0.0513 0.4581 0.8127 0.032 Uiso 1 1 calc R . .
C9 C 0.7235(9) 0.0658(3) 0.7899(5) 0.024(2) Uani 1 1 d . . .
H9A H 0.6632 0.0495 0.8066 0.029 Uiso 1 1 calc R . .
H9B H 0.8031 0.0632 0.8197 0.029 Uiso 1 1 calc R . .
C1 C 0.8016(8) 0.3165(3) 0.8303(5) 0.020(2) Uani 1 1 d . . .
H1A H 0.7736 0.3475 0.8301 0.023 Uiso 1 1 calc R . .
H1B H 0.8884 0.3168 0.8300 0.023 Uiso 1 1 calc R . .
C34 C 0.2970(8) 0.2256(3) 0.8423(4) 0.020(2) Uani 1 1 d . . .
H34A H 0.3234 0.1949 0.8376 0.024 Uiso 1 1 calc R . .
H34B H 0.2123 0.2247 0.8464 0.024 Uiso 1 1 calc R . .
C40 C 0.3053(8) 0.2162(3) 0.5757(4) 0.019(2) Uani 1 1 d . . .
H40A H 0.3338 0.2009 0.5427 0.023 Uiso 1 1 calc R . .
H40B H 0.2688 0.2448 0.5593 0.023 Uiso 1 1 calc R . .
N6 N 0.1774(7) 0.2097(2) 0.6504(4) 0.0179(16) Uani 1 1 d . . .
C23 C 0.0898(8) 0.4264(3) 0.6370(5) 0.025(2) Uani 1 1 d . . .
H23A H 0.0038 0.4232 0.6380 0.030 Uiso 1 1 calc R . .
H23B H 0.0956 0.4235 0.5938 0.030 Uiso 1 1 calc R . .
C8 C 0.9312(8) 0.0633(3) 0.7063(5) 0.027(2) Uani 1 1 d . . .
H8A H 0.9639 0.0743 0.6720 0.032 Uiso 1 1 calc R . .
H8B H 0.9425 0.0308 0.7089 0.032 Uiso 1 1 calc R . .
C10 C 0.7313(9) 0.0452(3) 0.7284(5) 0.026(2) Uani 1 1 d . . .
H10A H 0.7729 0.0162 0.7362 0.031 Uiso 1 1 calc R . .
H10B H 0.6485 0.0400 0.7028 0.031 Uiso 1 1 calc R . .
C19 C 0.6057(8) 0.3666(3) 0.5917(5) 0.021(2) Uani 1 1 d . . .
H19A H 0.6373 0.3713 0.5547 0.025 Uiso 1 1 calc R . .
H19B H 0.5882 0.3959 0.6073 0.025 Uiso 1 1 calc R . .
C17 C 0.7891(9) 0.3720(3) 0.6829(5) 0.026(2) Uani 1 1 d . . .
H17A H 0.8293 0.3914 0.6582 0.031 Uiso 1 1 calc R . .
H17B H 0.8521 0.3539 0.7104 0.031 Uiso 1 1 calc R . .
C36 C 0.0869(8) 0.2470(3) 0.6291(5) 0.021(2) Uani 1 1 d . . .
H36A H 0.0040 0.2368 0.6285 0.025 Uiso 1 1 calc R . .
H36B H 0.0887 0.2565 0.5871 0.025 Uiso 1 1 calc R . .
C2 C 0.7854(9) 0.2928(3) 0.8889(5) 0.023(2) Uani 1 1 d . . .
H2A H 0.8530 0.3008 0.9242 0.027 Uiso 1 1 calc R . .
H2B H 0.7088 0.3026 0.8983 0.027 Uiso 1 1 calc R . .
C13 C 0.4398(8) 0.1046(3) 0.6318(5) 0.023(2) Uani 1 1 d . . .
C42 C 0.2176(15) 0.4884(5) 0.4414(7) 0.061(4) Uani 1 1 d . . .
C41 C 0.2254(17) 0.4422(5) 0.4596(7) 0.086(6) Uani 1 1 d . . .
H41A H 0.3008 0.4296 0.4534 0.128 Uiso 1 1 calc R . .
H41B H 0.1563 0.4261 0.4345 0.128 Uiso 1 1 calc R . .
H41C H 0.2244 0.4399 0.5030 0.128 Uiso 1 1 calc R . .
N7 N 0.2196(14) 0.5257(5) 0.4216(9) 0.097(5) Uani 1 1 d . . .
C14 C 0.3612(11) 0.0687(4) 0.5906(5) 0.035(3) Uani 1 1 d . . .
H14A H 0.3177 0.0821 0.5516 0.053 Uiso 1 1 calc R . .
H14B H 0.3027 0.0565 0.6119 0.053 Uiso 1 1 calc R . .
H14C H 0.4137 0.0450 0.5824 0.053 Uiso 1 1 calc R . .
C30 C 0.2559(8) 0.3158(3) 0.9049(4) 0.023(2) Uani 1 1 d . . .
H30A H 0.2723 0.3446 0.9261 0.027 Uiso 1 1 calc R . .
H30B H 0.2217 0.2958 0.9314 0.027 Uiso 1 1 calc R . .
Cl3 Cl 0.5772(2) 0.21243(8) 0.52862(11) 0.0233(5) Uani 1 1 d . . .
C27 C 0.0363(9) 0.4834(3) 0.7479(5) 0.024(2) Uani 1 1 d . . .
H27A H -0.0320 0.4741 0.7138 0.029 Uiso 1 1 calc R . .
H27B H 0.0290 0.5155 0.7544 0.029 Uiso 1 1 calc R . .
O1W O -0.0172(15) 0.4076(5) 0.9444(8) 0.136(6) Uiso 1 1 d . . .
C43 C 0.615(4) 0.3858(19) 0.426(3) 0.40(4) Uiso 1 1 d D . .
H43A H 0.6174 0.4154 0.4438 0.603 Uiso 1 1 calc R . .
H43B H 0.5597 0.3670 0.4422 0.603 Uiso 1 1 calc R . .
H43C H 0.5857 0.3878 0.3810 0.603 Uiso 1 1 calc R . .
O26 O 0.729(3) 0.3676(12) 0.4405(18) 0.316(17) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O18 C21 1.259(12) . ?
O18 Fe2 2.061(6) . ?
Fe1 O4 1.989(6) . ?
Fe1 O2 1.991(6) . ?
Fe1 O1 2.000(6) . ?
Fe1 O3 2.007(6) . ?
Fe1 O5 2.143(6) . ?
Fe1 N1 2.277(8) . ?
Fe2 O19 1.914(6) . ?
Fe2 O15 2.003(6) . ?
Fe2 O24 2.047(6) . ?
Fe2 O20 2.088(6) . ?
Fe2 Cl1 2.326(3) . ?
Fe3 O19 1.969(6) . ?
Fe3 O20 1.992(6) . ?
Fe3 O21 1.996(6) . ?
Fe3 O22 1.999(6) . ?
Fe3 O5 2.164(6) . ?
Fe3 N2 2.293(8) . ?
Fe3 Fe9 2.9270(18) . ?
Fe4 O5 1.992(6) . ?
Fe4 O16 1.992(6) . ?
Fe4 O15 2.012(6) . ?
Fe4 O1 2.026(6) . ?
Fe4 O14 2.064(6) . ?
Fe4 N3 2.203(7) . ?
Fe5 O4 1.937(6) . ?
Fe5 O11 2.002(6) . ?
Fe5 O8 2.029(6) . ?
Fe5 O3 2.073(6) . ?
Fe5 O9 2.081(6) . ?
Fe5 Cl2 2.324(3) . ?
Fe6 O4 1.887(6) . ?
Fe6 O12 1.999(6) . ?
Fe6 O14 2.056(6) . ?
Fe6 O10 2.072(6) . ?
Fe6 O7 2.073(6) . ?
Fe6 Cl3 2.359(3) . ?
Fe7 O6 1.884(6) . ?
Fe7 O2 1.945(6) . ?
Fe7 O7 1.949(7) . ?
Fe7 O8 1.961(6) . ?
Fe7 N4 2.267(8) . ?
Fe8 O23 1.879(6) . ?
Fe8 O21 1.935(6) . ?
Fe8 O25 1.940(7) . ?
Fe8 O24 1.956(6) . ?
Fe8 N5 2.257(7) . ?
Fe9 O5 1.982(6) . ?
Fe9 O11 1.986(6) . ?
Fe9 O12 1.993(6) . ?
Fe9 O22 2.048(6) . ?
Fe9 O13 2.066(6) . ?
Fe9 N6 2.201(7) . ?
Fe10 O19 1.913(6) . ?
Fe10 O16 1.993(6) . ?
Fe10 O13 2.057(6) . ?
Fe10 O25 2.059(6) . ?
Fe10 O17 2.091(6) . ?
Fe10 Cl4 2.342(3) . ?
O21 C29 1.424(11) . ?
O2 C6 1.426(10) . ?
O17 C21 1.267(11) . ?
O10 C13 1.271(12) . ?
O11 C38 1.435(10) . ?
O14 C15 1.438(10) . ?
O16 C20 1.431(10) . ?
O13 C35 1.433(10) . ?
O3 C4 1.427(11) . ?
O15 C18 1.440(10) . ?
O25 C23 1.448(10) . ?
O20 C32 1.419(11) . ?
O1 C1 1.424(10) . ?
O24 C26 1.425(11) . ?
O7 C11 1.447(11) . ?
O8 C9 1.414(11) . ?
O23 C28 1.389(11) . ?
O22 C34 1.415(11) . ?
N2 C33 1.479(12) . ?
N2 C31 1.476(11) . ?
N2 C30 1.489(12) . ?
O12 C40 1.427(10) . ?
N5 C25 1.480(11) . ?
N5 C24 1.485(12) . ?
N5 C27 1.489(11) . ?
N4 C10 1.459(12) . ?
N4 C12 1.486(13) . ?
N4 C8 1.480(11) . ?
O9 C13 1.250(12) . ?
C31 C32 1.536(13) . ?
C21 C22 1.488(13) . ?
N1 C2 1.461(11) . ?
N1 C5 1.490(11) . ?
N1 C3 1.491(12) . ?
O6 C7 1.393(11) . ?
C18 C17 1.527(13) . ?
C38 C37 1.538(12) . ?
C33 C34 1.522(13) . ?
N3 C17 1.477(12) . ?
N3 C16 1.486(11) . ?
N3 C19 1.493(12) . ?
C29 C30 1.509(13) . ?
C7 C8 1.527(14) . ?
C3 C4 1.502(12) . ?
C39 N6 1.476(11) . ?
C39 C40 1.511(12) . ?
C25 C26 1.531(13) . ?
C15 C16 1.531(13) . ?
C6 C5 1.508(13) . ?
C20 C19 1.516(13) . ?
C24 C23 1.537(13) . ?
C35 C36 1.515(13) . ?
C37 N6 1.481(11) . ?
C11 C12 1.518(14) . ?
C28 C27 1.513(14) . ?
C9 C10 1.503(14) . ?
C1 C2 1.516(14) . ?
N6 C36 1.493(11) . ?
C13 C14 1.529(13) . ?
C42 N7 1.191(18) . ?
C42 C41 1.42(2) . ?
C43 O26 1.354(10) . ?

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
C21 O18 Fe2 133.7(6) . . ?
O4 Fe1 O2 80.8(2) . . ?
O4 Fe1 O1 133.8(3) . . ?
O2 Fe1 O1 90.7(2) . . ?
O4 Fe1 O3 78.3(2) . . ?
O2 Fe1 O3 104.5(2) . . ?
O1 Fe1 O3 146.9(3) . . ?
O4 Fe1 O5 90.2(2) . . ?
O2 Fe1 O5 153.9(3) . . ?
O1 Fe1 O5 77.9(2) . . ?
O3 Fe1 O5 97.6(2) . . ?
O4 Fe1 N1 143.1(3) . . ?
O2 Fe1 N1 78.5(3) . . ?
O1 Fe1 N1 76.7(3) . . ?
O3 Fe1 N1 77.8(3) . . ?
O5 Fe1 N1 120.4(2) . . ?
O19 Fe2 O15 86.8(3) . . ?
O19 Fe2 O24 84.3(3) . . ?
O15 Fe2 O24 168.5(3) . . ?
O19 Fe2 O18 94.7(3) . . ?
O15 Fe2 O18 85.5(3) . . ?
O24 Fe2 O18 87.9(3) . . ?
O19 Fe2 O20 77.1(2) . . ?
O15 Fe2 O20 94.5(2) . . ?
O24 Fe2 O20 90.7(2) . . ?
O18 Fe2 O20 171.8(3) . . ?
O19 Fe2 Cl1 169.4(2) . . ?
O15 Fe2 Cl1 95.37(19) . . ?
O24 Fe2 Cl1 94.63(19) . . ?
O18 Fe2 Cl1 95.8(2) . . ?
O20 Fe2 Cl1 92.35(18) . . ?
O19 Fe3 O20 78.2(3) . . ?
O19 Fe3 O21 81.6(2) . . ?
O20 Fe3 O21 103.8(3) . . ?
O19 Fe3 O22 135.3(3) . . ?
O20 Fe3 O22 145.6(3) . . ?
O21 Fe3 O22 91.3(2) . . ?
O19 Fe3 O5 89.3(2) . . ?
O20 Fe3 O5 98.0(2) . . ?
O21 Fe3 O5 154.0(3) . . ?
O22 Fe3 O5 78.1(2) . . ?
O19 Fe3 N2 142.9(3) . . ?
O20 Fe3 N2 77.2(3) . . ?
O21 Fe3 N2 77.8(3) . . ?
O22 Fe3 N2 76.1(3) . . ?
O5 Fe3 N2 121.4(3) . . ?
O19 Fe3 Fe9 99.53(19) . . ?
O20 Fe3 Fe9 140.58(18) . . ?
O21 Fe3 Fe9 114.88(19) . . ?
O22 Fe3 Fe9 44.36(17) . . ?
O5 Fe3 Fe9 42.63(15) . . ?
N2 Fe3 Fe9 117.10(19) . . ?
O5 Fe4 O16 96.8(2) . . ?
O5 Fe4 O15 115.0(3) . . ?
O16 Fe4 O15 97.0(3) . . ?
O5 Fe4 O1 80.9(2) . . ?
O16 Fe4 O1 176.7(2) . . ?
O15 Fe4 O1 86.1(2) . . ?
O5 Fe4 O14 89.4(2) . . ?
O16 Fe4 O14 98.2(2) . . ?
O15 Fe4 O14 149.3(2) . . ?
O1 Fe4 O14 79.5(2) . . ?
O5 Fe4 N3 166.6(3) . . ?
O16 Fe4 N3 82.0(3) . . ?
O15 Fe4 N3 78.3(3) . . ?
O1 Fe4 N3 99.7(3) . . ?
O14 Fe4 N3 77.6(3) . . ?
O4 Fe5 O11 87.8(2) . . ?
O4 Fe5 O8 84.6(2) . . ?
O11 Fe5 O8 170.2(3) . . ?
O4 Fe5 O3 77.9(2) . . ?
O11 Fe5 O3 93.5(2) . . ?
O8 Fe5 O3 90.8(2) . . ?
O4 Fe5 O9 93.9(3) . . ?
O11 Fe5 O9 86.1(2) . . ?
O8 Fe5 O9 88.3(2) . . ?
O3 Fe5 O9 171.8(2) . . ?
O4 Fe5 Cl2 172.1(2) . . ?
O11 Fe5 Cl2 94.68(19) . . ?
O8 Fe5 Cl2 93.73(19) . . ?
O3 Fe5 Cl2 94.40(18) . . ?
O9 Fe5 Cl2 93.80(19) . . ?
O4 Fe6 O12 89.5(3) . . ?
O4 Fe6 O14 82.6(3) . . ?
O12 Fe6 O14 89.6(2) . . ?
O4 Fe6 O10 95.6(3) . . ?
O12 Fe6 O10 86.7(2) . . ?
O14 Fe6 O10 175.9(2) . . ?
O4 Fe6 O7 83.0(3) . . ?
O12 Fe6 O7 170.1(2) . . ?
O14 Fe6 O7 95.9(2) . . ?
O10 Fe6 O7 87.5(2) . . ?
O4 Fe6 Cl3 172.29(19) . . ?
O12 Fe6 Cl3 96.36(19) . . ?
O14 Fe6 Cl3 92.43(19) . . ?
O10 Fe6 Cl3 89.71(19) . . ?
O7 Fe6 Cl3 91.63(19) . . ?
O6 Fe7 O2 91.0(3) . . ?
O6 Fe7 O7 120.5(3) . . ?
O2 Fe7 O7 101.7(3) . . ?
O6 Fe7 O8 109.4(3) . . ?
O2 Fe7 O8 104.6(3) . . ?
O7 Fe7 O8 122.3(3) . . ?
O6 Fe7 N4 80.1(3) . . ?
O2 Fe7 N4 170.8(3) . . ?
O7 Fe7 N4 81.0(3) . . ?
O8 Fe7 N4 80.8(3) . . ?
O23 Fe8 O21 91.9(3) . . ?
O23 Fe8 O25 118.5(3) . . ?
O21 Fe8 O25 103.6(3) . . ?
O23 Fe8 O24 113.1(3) . . ?
O21 Fe8 O24 102.1(3) . . ?
O25 Fe8 O24 120.6(3) . . ?
O23 Fe8 N5 80.4(3) . . ?
O21 Fe8 N5 172.2(3) . . ?
O25 Fe8 N5 80.9(3) . . ?
O24 Fe8 N5 80.5(3) . . ?
O5 Fe9 O11 115.6(3) . . ?
O5 Fe9 O12 96.7(2) . . ?
O11 Fe9 O12 96.1(2) . . ?
O5 Fe9 O22 81.3(2) . . ?
O11 Fe9 O22 85.6(2) . . ?
O12 Fe9 O22 177.8(2) . . ?
O5 Fe9 O13 89.6(2) . . ?
O11 Fe9 O13 148.3(2) . . ?
O12 Fe9 O13 99.7(2) . . ?
O22 Fe9 O13 79.4(2) . . ?
O5 Fe9 N6 166.6(3) . . ?
O11 Fe9 N6 77.8(3) . . ?
O12 Fe9 N6 81.4(3) . . ?
O22 Fe9 N6 100.4(3) . . ?
O13 Fe9 N6 77.7(3) . . ?
O5 Fe9 Fe3 47.67(17) . . ?
O11 Fe9 Fe3 122.34(19) . . ?
O12 Fe9 Fe3 134.76(17) . . ?
O22 Fe9 Fe3 43.02(16) . . ?
O13 Fe9 Fe3 60.52(17) . . ?
N6 Fe9 Fe3 126.1(2) . . ?
O19 Fe10 O16 90.6(3) . . ?
O19 Fe10 O13 82.1(2) . . ?
O16 Fe10 O13 90.7(2) . . ?
O19 Fe10 O25 83.8(3) . . ?
O16 Fe10 O25 170.9(3) . . ?
O13 Fe10 O25 95.5(2) . . ?
O19 Fe10 O17 94.9(3) . . ?
O16 Fe10 O17 86.5(2) . . ?
O13 Fe10 O17 175.9(2) . . ?
O25 Fe10 O17 86.9(2) . . ?
O19 Fe10 Cl4 170.9(2) . . ?
O16 Fe10 Cl4 95.96(19) . . ?
O13 Fe10 Cl4 91.53(18) . . ?
O25 Fe10 Cl4 90.49(19) . . ?
O17 Fe10 Cl4 91.76(19) . . ?
C29 O21 Fe8 127.4(5) . . ?
C29 O21 Fe3 115.4(5) . . ?
Fe8 O21 Fe3 114.8(3) . . ?
C6 O2 Fe7 127.6(5) . . ?
C6 O2 Fe1 115.5(5) . . ?
Fe7 O2 Fe1 113.5(3) . . ?
Fe10 O19 Fe2 133.4(3) . . ?
Fe10 O19 Fe3 119.6(3) . . ?
Fe2 O19 Fe3 105.9(3) . . ?
C21 O17 Fe10 133.9(6) . . ?
Fe6 O4 Fe5 133.6(3) . . ?
Fe6 O4 Fe1 120.0(3) . . ?
Fe5 O4 Fe1 104.6(3) . . ?
C13 O10 Fe6 133.0(6) . . ?
C38 O11 Fe9 118.8(5) . . ?
C38 O11 Fe5 121.1(5) . . ?
Fe9 O11 Fe5 119.6(3) . . ?
C15 O14 Fe6 116.4(5) . . ?
C15 O14 Fe4 110.4(5) . . ?
Fe6 O14 Fe4 132.8(3) . . ?
C20 O16 Fe10 121.7(5) . . ?
C20 O16 Fe4 113.1(5) . . ?
Fe10 O16 Fe4 118.3(3) . . ?
C35 O13 Fe10 117.6(5) . . ?
C35 O13 Fe9 110.2(5) . . ?
Fe10 O13 Fe9 131.3(3) . . ?
C4 O3 Fe1 117.6(5) . . ?
C4 O3 Fe5 121.0(5) . . ?
Fe1 O3 Fe5 99.1(3) . . ?
C18 O15 Fe2 122.3(5) . . ?
C18 O15 Fe4 117.5(5) . . ?
Fe2 O15 Fe4 119.5(3) . . ?
C23 O25 Fe8 115.6(6) . . ?
C23 O25 Fe10 124.5(6) . . ?
Fe8 O25 Fe10 111.4(3) . . ?
C32 O20 Fe3 119.0(5) . . ?
C32 O20 Fe2 120.1(5) . . ?
Fe3 O20 Fe2 98.8(3) . . ?
C1 O1 Fe1 121.1(5) . . ?
C1 O1 Fe4 133.3(5) . . ?
Fe1 O1 Fe4 93.4(2) . . ?
C26 O24 Fe8 111.2(5) . . ?
C26 O24 Fe2 130.0(5) . . ?
Fe8 O24 Fe2 110.9(3) . . ?
C11 O7 Fe7 115.2(6) . . ?
C11 O7 Fe6 125.6(6) . . ?
Fe7 O7 Fe6 110.0(3) . . ?
Fe9 O5 Fe4 124.9(3) . . ?
Fe9 O5 Fe1 111.7(3) . . ?
Fe4 O5 Fe1 90.1(2) . . ?
Fe9 O5 Fe3 89.7(2) . . ?
Fe4 O5 Fe3 111.6(3) . . ?
Fe1 O5 Fe3 133.2(3) . . ?
C9 O8 Fe7 110.7(5) . . ?
C9 O8 Fe5 130.4(5) . . ?
Fe7 O8 Fe5 109.8(3) . . ?
C28 O23 Fe8 119.2(6) . . ?
C34 O22 Fe3 122.7(5) . . ?
C34 O22 Fe9 133.4(5) . . ?
Fe3 O22 Fe9 92.6(2) . . ?
C33 N2 C31 112.0(7) . . ?
C33 N2 C30 113.5(7) . . ?
C31 N2 C30 110.3(7) . . ?
C33 N2 Fe3 105.1(5) . . ?
C31 N2 Fe3 108.3(5) . . ?
C30 N2 Fe3 107.3(5) . . ?
C40 O12 Fe9 113.3(5) . . ?
C40 O12 Fe6 120.9(5) . . ?
Fe9 O12 Fe6 119.9(3) . . ?
C25 N5 C24 114.1(7) . . ?
C25 N5 C27 114.3(7) . . ?
C24 N5 C27 109.8(7) . . ?
C25 N5 Fe8 106.5(5) . . ?
C24 N5 Fe8 106.6(5) . . ?
C27 N5 Fe8 104.7(5) . . ?
C10 N4 C12 115.5(8) . . ?
C10 N4 C8 113.3(8) . . ?
C12 N4 C8 111.2(8) . . ?
C10 N4 Fe7 105.5(6) . . ?
C12 N4 Fe7 105.3(5) . . ?
C8 N4 Fe7 104.8(6) . . ?
C13 O9 Fe5 132.7(6) . . ?
N2 C31 C32 108.8(7) . . ?
O18 C21 O17 125.8(9) . . ?
O18 C21 C22 118.0(9) . . ?
O17 C21 C22 116.1(9) . . ?
C2 N1 C5 113.3(7) . . ?
C2 N1 C3 113.5(7) . . ?
C5 N1 C3 109.8(7) . . ?
C2 N1 Fe1 105.2(5) . . ?
C5 N1 Fe1 106.9(5) . . ?
C3 N1 Fe1 107.6(5) . . ?
C7 O6 Fe7 120.0(6) . . ?
O15 C18 C17 110.5(7) . . ?
O11 C38 C37 109.8(7) . . ?
N2 C33 C34 109.9(8) . . ?
C17 N3 C16 113.0(7) . . ?
C17 N3 C19 114.4(7) . . ?
C16 N3 C19 110.2(7) . . ?
C17 N3 Fe4 103.5(6) . . ?
C16 N3 Fe4 110.8(5) . . ?
C19 N3 Fe4 104.5(5) . . ?
O20 C32 C31 108.1(7) . . ?
O21 C29 C30 108.0(7) . . ?
O6 C7 C8 109.5(8) . . ?
N1 C3 C4 109.8(8) . . ?
N6 C39 C40 108.8(7) . . ?
N5 C25 C26 110.0(7) . . ?
O14 C15 C16 106.1(7) . . ?
O3 C4 C3 108.6(7) . . ?
O2 C6 C5 107.9(7) . . ?
O16 C20 C19 109.0(7) . . ?
O24 C26 C25 109.6(7) . . ?
N5 C24 C23 109.4(8) . . ?
O13 C35 C36 107.4(7) . . ?
N6 C37 C38 108.9(7) . . ?
N1 C5 C6 111.9(7) . . ?
O7 C11 C12 109.0(8) . . ?
N3 C16 C15 108.0(7) . . ?
N4 C12 C11 110.8(8) . . ?
O23 C28 C27 110.0(8) . . ?
O8 C9 C10 111.1(8) . . ?
O1 C1 C2 110.1(7) . . ?
O22 C34 C33 109.7(7) . . ?
O12 C40 C39 108.0(7) . . ?
C39 N6 C37 114.7(7) . . ?
C39 N6 C36 111.2(7) . . ?
C37 N6 C36 111.4(7) . . ?
C39 N6 Fe9 104.5(5) . . ?
C37 N6 Fe9 103.6(5) . . ?
C36 N6 Fe9 110.8(5) . . ?
O25 C23 C24 109.1(8) . . ?
N4 C8 C7 109.3(8) . . ?
N4 C10 C9 111.4(8) . . ?
N3 C19 C20 108.6(7) . . ?
N3 C17 C18 109.9(7) . . ?
N6 C36 C35 107.6(7) . . ?
N1 C2 C1 110.1(7) . . ?
O9 C13 O10 127.5(9) . . ?
O9 C13 C14 116.4(9) . . ?
O10 C13 C14 116.1(9) . . ?
N7 C42 C41 172(2) . . ?
N2 C30 C29 111.3(8) . . ?
N5 C27 C28 108.7(8) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.897
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.188


_database_code_depnum_ccdc_archive 'CCDC 972472'
