# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Dr Thierry Ollevier'
_publ_contact_author_email       thierry.ollevier@chm.ulaval.ca

_publ_section_title              
;
Highly efficient Mukaiyama aldol reaction in
aqueous conditions using a chiral bipyridine iron(II) catalyst

;
loop_
_publ_author_name
T.Ollevier
B.Plancq

# Attachment '- OLEV23.cif'

data_olev23
_database_code_depnum_ccdc_archive 'CCDC 828098'
#TrackingRef '- OLEV23.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C24 H40 Fe N2 O5), C4 H10 O, 4(Cl O4)'
_chemical_formula_sum            'C52 H90 Cl4 Fe2 N4 O27'
_chemical_formula_weight         1456.78
_chemical_compound_source        'Synthesized by the authors. See text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121
_symmetry_space_group_name_hall  'P 2ac 2ab'

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

_cell_length_a                   10.3018(5)
_cell_length_b                   18.0268(8)
_cell_length_c                   36.4909(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6776.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    6883
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      44.43

_exptl_crystal_description       PLATELET
_exptl_crystal_colour            ORANGE
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3064
_exptl_absorpt_coefficient_mu    5.583
_exptl_absorpt_correction_Type   multi-scan
_exptl_absorpt_correction_T_min  0.4472
_exptl_absorpt_correction_T_max  0.8943
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker microstar diffractometer equiped with a Platinum 135 CCD Detector,
a Helios optics and a Kappa goniometer. The crystal-to-detector distance
was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 10.0 degree
scan in 33 frames over three different parts of the reciprocal space
(99 frames total).
;

_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            109680
_diffrn_reflns_av_R_equivalents  0.110
_diffrn_reflns_av_sigmaI/netI    0.1082
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         69.59
_reflns_number_total             12522
_reflns_number_gt                6846
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2009)'
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'

_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.
;

_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^)+(0.0190P)^2^] 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    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Friedel Pairs merged'
_chemical_absolute_configuration rmad
_refine_ls_abs_structure_Flack   0.017(4)
_refine_ls_number_reflns         12522
_refine_ls_number_parameters     829
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.0942
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.070
_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 0.48584(7) 0.69875(4) 0.11653(2) 0.0430(2) Uani 1 1 d . . .
O11 O 0.6104(3) 0.6095(2) 0.13735(10) 0.0516(10) Uani 1 1 d D . .
H11 H 0.656(5) 0.628(3) 0.1542(11) 0.077 Uiso 1 1 d D . .
O21 O 0.4508(3) 0.81896(19) 0.11581(9) 0.0457(8) Uani 1 1 d D . .
H21 H 0.488(5) 0.835(3) 0.1346(8) 0.069 Uiso 1 1 d D . .
O31 O 0.3665(3) 0.6975(2) 0.16465(10) 0.0622(10) Uani 1 1 d D . .
H31D H 0.292(2) 0.690(3) 0.1558(14) 0.093 Uiso 1 1 d D . .
H31E H 0.365(4) 0.724(3) 0.1834(10) 0.093 Uiso 1 1 d D . .
O32 O 0.6097(3) 0.70443(19) 0.06846(10) 0.0499(10) Uani 1 1 d . . .
O33 O 0.6782(3) 0.7466(2) 0.13628(11) 0.0552(11) Uani 1 1 d . . .
N11 N 0.4101(4) 0.5912(2) 0.09963(12) 0.0428(11) Uani 1 1 d . . .
C11 C 0.3096(5) 0.5915(3) 0.07587(15) 0.0464(15) Uani 1 1 d . . .
C12 C 0.2761(6) 0.5274(4) 0.05686(16) 0.0565(16) Uani 1 1 d . . .
H12 H 0.2051 0.5278 0.0402 0.068 Uiso 1 1 calc R . .
C13 C 0.3451(6) 0.4642(3) 0.06213(17) 0.0580(16) Uani 1 1 d . . .
H13 H 0.3234 0.4209 0.0486 0.070 Uiso 1 1 calc R . .
C14 C 0.4482(6) 0.4619(3) 0.08724(16) 0.0581(16) Uani 1 1 d . . .
H14 H 0.4950 0.4173 0.0915 0.070 Uiso 1 1 calc R . .
C15 C 0.4797(5) 0.5274(3) 0.10576(14) 0.0484(15) Uani 1 1 d . . .
C16 C 0.5870(5) 0.5323(3) 0.13359(15) 0.0496(15) Uani 1 1 d . . .
H16 H 0.6664 0.5087 0.1230 0.059 Uiso 1 1 calc R . .
C17 C 0.5564(6) 0.4943(3) 0.17085(16) 0.0576(16) Uani 1 1 d . . .
C18 C 0.6559(7) 0.5239(4) 0.19881(18) 0.090(2) Uani 1 1 d . . .
H18A H 0.6560 0.4920 0.2205 0.135 Uiso 1 1 calc R . .
H18B H 0.6323 0.5746 0.2059 0.135 Uiso 1 1 calc R . .
H18C H 0.7425 0.5240 0.1877 0.135 Uiso 1 1 calc R . .
C19 C 0.5725(6) 0.4105(3) 0.16664(17) 0.0719(19) Uani 1 1 d . . .
H19A H 0.6563 0.3998 0.1551 0.108 Uiso 1 1 calc R . .
H19B H 0.5023 0.3909 0.1513 0.108 Uiso 1 1 calc R . .
H19C H 0.5692 0.3870 0.1908 0.108 Uiso 1 1 calc R . .
C20 C 0.4187(6) 0.5119(4) 0.18423(18) 0.077(2) Uani 1 1 d . . .
H20A H 0.3554 0.4877 0.1681 0.115 Uiso 1 1 calc R . .
H20B H 0.4048 0.5657 0.1838 0.115 Uiso 1 1 calc R . .
H20C H 0.4078 0.4935 0.2093 0.115 Uiso 1 1 calc R . .
N21 N 0.3140(4) 0.7221(3) 0.08362(12) 0.0439(12) Uani 1 1 d . . .
C21 C 0.2482(5) 0.6633(3) 0.07026(14) 0.0449(14) Uani 1 1 d . . .
C22 C 0.1300(5) 0.6729(4) 0.05244(15) 0.0542(16) Uani 1 1 d . . .
H22 H 0.0869 0.6320 0.0414 0.065 Uiso 1 1 calc R . .
C23 C 0.0775(6) 0.7416(4) 0.05113(17) 0.0650(18) Uani 1 1 d . . .
H23 H -0.0040 0.7484 0.0394 0.078 Uiso 1 1 calc R . .
C24 C 0.1388(5) 0.8019(3) 0.06622(15) 0.0552(15) Uani 1 1 d . . .
H24 H 0.0993 0.8495 0.0663 0.066 Uiso 1 1 calc R . .
C25 C 0.2617(5) 0.7905(3) 0.08154(14) 0.0473(15) Uani 1 1 d . . .
C26 C 0.3430(5) 0.8527(3) 0.09731(15) 0.0443(14) Uani 1 1 d . . .
H26 H 0.2895 0.8797 0.1159 0.053 Uiso 1 1 calc R . .
C27 C 0.3939(5) 0.9107(3) 0.06871(17) 0.0531(16) Uani 1 1 d . . .
C28 C 0.4629(6) 0.8710(3) 0.03741(15) 0.0616(16) Uani 1 1 d . . .
H28A H 0.3999 0.8415 0.0235 0.092 Uiso 1 1 calc R . .
H28B H 0.5301 0.8382 0.0474 0.092 Uiso 1 1 calc R . .
H28C H 0.5030 0.9077 0.0212 0.092 Uiso 1 1 calc R . .
C29 C 0.2812(5) 0.9563(3) 0.05358(18) 0.070(2) Uani 1 1 d . . .
H29A H 0.2268 0.9249 0.0380 0.105 Uiso 1 1 calc R . .
H29B H 0.3154 0.9978 0.0391 0.105 Uiso 1 1 calc R . .
H29C H 0.2292 0.9756 0.0739 0.105 Uiso 1 1 calc R . .
C30 C 0.4887(5) 0.9615(3) 0.08886(16) 0.0627(17) Uani 1 1 d . . .
H30A H 0.5138 1.0026 0.0728 0.094 Uiso 1 1 calc R . .
H30B H 0.5661 0.9332 0.0958 0.094 Uiso 1 1 calc R . .
H30C H 0.4469 0.9813 0.1109 0.094 Uiso 1 1 calc R . .
C31 C 0.5916(6) 0.6584(3) 0.03674(15) 0.0648(18) Uani 1 1 d . . .
H31A H 0.6482 0.6757 0.0169 0.097 Uiso 1 1 calc R . .
H31B H 0.5008 0.6611 0.0288 0.097 Uiso 1 1 calc R . .
H31C H 0.6133 0.6069 0.0429 0.097 Uiso 1 1 calc R . .
C32 C 0.7438(5) 0.7145(3) 0.07671(16) 0.0577(17) Uani 1 1 d . . .
H32A H 0.7908 0.7307 0.0544 0.069 Uiso 1 1 calc R . .
H32B H 0.7819 0.6670 0.0850 0.069 Uiso 1 1 calc R . .
C33 C 0.7580(6) 0.7713(3) 0.10585(16) 0.0614(17) Uani 1 1 d . . .
H33A H 0.8499 0.7755 0.1135 0.074 Uiso 1 1 calc R . .
H33B H 0.7283 0.8203 0.0969 0.074 Uiso 1 1 calc R . .
C34 C 0.7046(6) 0.7877(4) 0.16834(19) 0.086(2) Uani 1 1 d . . .
H34A H 0.7983 0.7879 0.1729 0.130 Uiso 1 1 calc R . .
H34B H 0.6597 0.7649 0.1892 0.130 Uiso 1 1 calc R . .
H34C H 0.6740 0.8388 0.1652 0.130 Uiso 1 1 calc R . .
Fe4 Fe 0.95367(7) 0.18501(4) 0.11664(2) 0.0421(2) Uani 1 1 d . . .
O41 O 0.9244(3) 0.06363(17) 0.12627(9) 0.0445(9) Uani 1 1 d D . .
H41 H 0.926(6) 0.031(2) 0.1098(10) 0.067 Uiso 1 1 d D . .
O51 O 1.0189(3) 0.27617(19) 0.07821(9) 0.0443(9) Uani 1 1 d D . .
H51 H 1.071(4) 0.268(3) 0.0610(9) 0.066 Uiso 1 1 d D . .
O61 O 1.1538(3) 0.1738(2) 0.12975(10) 0.0563(11) Uani 1 1 d D . .
H61D H 1.192(4) 0.171(3) 0.1501(6) 0.084 Uiso 1 1 d D . .
H61E H 1.190(4) 0.204(2) 0.1155(10) 0.084 Uiso 1 1 d D . .
O62 O 0.7578(3) 0.19130(19) 0.09629(9) 0.0468(9) Uani 1 1 d . . .
O63 O 0.9594(3) 0.12990(17) 0.06138(9) 0.0442(9) Uani 1 1 d . . .
N41 N 0.8850(4) 0.1637(3) 0.17292(12) 0.0494(12) Uani 1 1 d . . .
C41 C 0.8580(5) 0.2237(3) 0.19417(16) 0.0493(15) Uani 1 1 d . . .
C42 C 0.7876(6) 0.2177(4) 0.22593(18) 0.0616(18) Uani 1 1 d . . .
H42 H 0.7713 0.2603 0.2406 0.074 Uiso 1 1 calc R . .
C43 C 0.7405(6) 0.1492(4) 0.23648(17) 0.072(2) Uani 1 1 d . . .
H43 H 0.6922 0.1441 0.2585 0.086 Uiso 1 1 calc R . .
C44 C 0.7644(6) 0.0886(4) 0.21465(17) 0.0610(17) Uani 1 1 d . . .
H44 H 0.7292 0.0414 0.2205 0.073 Uiso 1 1 calc R . .
C45 C 0.8415(5) 0.0982(3) 0.18372(15) 0.0432(14) Uani 1 1 d . . .
C46 C 0.8813(5) 0.0336(3) 0.16005(15) 0.0499(15) Uani 1 1 d . . .
H46 H 0.8024 0.0029 0.1551 0.060 Uiso 1 1 calc R . .
C47 C 0.9869(6) -0.0180(3) 0.17760(16) 0.0579(17) Uani 1 1 d . . .
C48 C 1.0309(6) -0.0761(3) 0.14926(17) 0.0721(19) Uani 1 1 d . . .
H48A H 1.0974 -0.1081 0.1601 0.108 Uiso 1 1 calc R . .
H48B H 1.0668 -0.0509 0.1277 0.108 Uiso 1 1 calc R . .
H48C H 0.9563 -0.1063 0.1418 0.108 Uiso 1 1 calc R . .
C49 C 0.9312(6) -0.0597(3) 0.21108(16) 0.0692(18) Uani 1 1 d . . .
H49A H 0.8433 -0.0772 0.2054 0.104 Uiso 1 1 calc R . .
H49B H 0.9281 -0.0262 0.2322 0.104 Uiso 1 1 calc R . .
H49C H 0.9868 -0.1023 0.2168 0.104 Uiso 1 1 calc R . .
C50 C 1.1068(6) 0.0273(4) 0.1884(2) 0.090(2) Uani 1 1 d . . .
H50A H 1.0819 0.0653 0.2063 0.135 Uiso 1 1 calc R . .
H50B H 1.1432 0.0512 0.1666 0.135 Uiso 1 1 calc R . .
H50C H 1.1720 -0.0056 0.1993 0.135 Uiso 1 1 calc R . .
N51 N 0.9392(4) 0.2942(2) 0.14388(12) 0.0447(11) Uani 1 1 d . . .
C51 C 0.9083(5) 0.2956(3) 0.17981(16) 0.0486(15) Uani 1 1 d . . .
C52 C 0.9205(6) 0.3569(4) 0.20092(17) 0.0633(18) Uani 1 1 d . . .
H52 H 0.8918 0.3567 0.2257 0.076 Uiso 1 1 calc R . .
C53 C 0.9763(7) 0.4204(4) 0.18560(19) 0.072(2) Uani 1 1 d . . .
H53 H 0.9919 0.4631 0.2002 0.086 Uiso 1 1 calc R . .
C54 C 1.0075(6) 0.4200(3) 0.14959(18) 0.0626(17) Uani 1 1 d . . .
H54 H 1.0430 0.4634 0.1387 0.075 Uiso 1 1 calc R . .
C55 C 0.9880(5) 0.3561(3) 0.12812(15) 0.0484(15) Uani 1 1 d . . .
C56 C 1.0158(5) 0.3538(3) 0.08799(15) 0.0516(15) Uani 1 1 d . . .
H56 H 1.1051 0.3742 0.0842 0.062 Uiso 1 1 calc R . .
C57 C 0.9228(5) 0.3972(3) 0.06251(16) 0.0488(15) Uani 1 1 d . . .
C58 C 0.9231(6) 0.4805(3) 0.07168(17) 0.0611(18) Uani 1 1 d . . .
H58A H 0.8822 0.5081 0.0516 0.092 Uiso 1 1 calc R . .
H58B H 1.0127 0.4976 0.0748 0.092 Uiso 1 1 calc R . .
H58C H 0.8744 0.4889 0.0944 0.092 Uiso 1 1 calc R . .
C59 C 0.7833(5) 0.3668(3) 0.06615(16) 0.0566(16) Uani 1 1 d . . .
H59A H 0.7798 0.3162 0.0563 0.085 Uiso 1 1 calc R . .
H59B H 0.7235 0.3986 0.0524 0.085 Uiso 1 1 calc R . .
H59C H 0.7581 0.3662 0.0920 0.085 Uiso 1 1 calc R . .
C60 C 0.9718(6) 0.3881(3) 0.02308(14) 0.0611(17) Uani 1 1 d . . .
H60A H 0.9741 0.3353 0.0167 0.092 Uiso 1 1 calc R . .
H60B H 1.0593 0.4090 0.0210 0.092 Uiso 1 1 calc R . .
H60C H 0.9133 0.4142 0.0063 0.092 Uiso 1 1 calc R . .
C61 C 0.6474(5) 0.2001(4) 0.11962(16) 0.0711(18) Uani 1 1 d . . .
H61A H 0.5751 0.2207 0.1055 0.107 Uiso 1 1 calc R . .
H61B H 0.6692 0.2338 0.1397 0.107 Uiso 1 1 calc R . .
H61C H 0.6224 0.1517 0.1296 0.107 Uiso 1 1 calc R . .
C62 C 0.7321(5) 0.1477(3) 0.06378(16) 0.0572(16) Uani 1 1 d . . .
H62A H 0.6554 0.1676 0.0507 0.069 Uiso 1 1 calc R . .
H62B H 0.7142 0.0955 0.0706 0.069 Uiso 1 1 calc R . .
C63 C 0.8479(5) 0.1516(3) 0.03993(15) 0.0504(15) Uani 1 1 d . . .
H63A H 0.8375 0.1179 0.0187 0.060 Uiso 1 1 calc R . .
H63B H 0.8594 0.2028 0.0306 0.060 Uiso 1 1 calc R . .
C64 C 1.0722(5) 0.1224(3) 0.03900(16) 0.0603(17) Uani 1 1 d . . .
H64A H 1.0651 0.0772 0.0242 0.090 Uiso 1 1 calc R . .
H64B H 1.1494 0.1192 0.0546 0.090 Uiso 1 1 calc R . .
H64C H 1.0797 0.1656 0.0228 0.090 Uiso 1 1 calc R . .
Cl7 Cl 0.34835(15) 0.56384(8) 0.96169(4) 0.0543(4) Uani 1 1 d . . .
O71 O 0.2442(4) 0.5172(2) 0.97303(11) 0.0649(11) Uani 1 1 d U . .
O72 O 0.4651(4) 0.5437(2) 0.98017(12) 0.0765(12) Uani 1 1 d U . .
O73 O 0.3169(4) 0.6396(2) 0.96959(11) 0.0710(12) Uani 1 1 d U . .
O74 O 0.3666(5) 0.5558(2) 0.92296(11) 0.0826(14) Uani 1 1 d U . .
Cl8 Cl 0.42108(18) 0.87310(10) 0.21649(4) 0.0700(5) Uani 1 1 d . . .
O81 O 0.4367(4) 0.7932(2) 0.21963(11) 0.0797(13) Uani 1 1 d U . .
O82 O 0.5321(5) 0.9066(3) 0.23313(13) 0.0972(15) Uani 1 1 d U . .
O83 O 0.3041(4) 0.8952(3) 0.23407(12) 0.0917(15) Uani 1 1 d U . .
O84 O 0.4187(5) 0.8939(3) 0.17866(11) 0.0975(16) Uani 1 1 d U . .
Cl9 Cl 0.35921(13) 0.25640(8) 0.06099(4) 0.0524(4) Uani 1 1 d . . .
O91 O 0.3651(4) 0.1781(2) 0.06597(13) 0.0842(13) Uani 1 1 d U . .
O92 O 0.4748(3) 0.2832(2) 0.04516(10) 0.0701(12) Uani 1 1 d U . .
O93 O 0.3421(4) 0.2892(2) 0.09710(10) 0.0755(13) Uani 1 1 d U . .
O94 O 0.2498(3) 0.27698(19) 0.03849(10) 0.0554(10) Uani 1 1 d U . .
Cl10 Cl 0.01208(17) 0.64019(10) 0.16519(6) 0.0757(5) Uani 1 1 d . . .
O101 O 0.1221(5) 0.6075(3) 0.15095(19) 0.144(2) Uani 1 1 d U . .
O102 O 0.0379(8) 0.7152(3) 0.1650(2) 0.188(3) Uani 1 1 d U . .
O103 O 0.0019(7) 0.6109(4) 0.20065(16) 0.153(2) Uani 1 1 d U . .
O104 O -0.0980(4) 0.6221(3) 0.14418(15) 0.0989(16) Uani 1 1 d U . .
C1 C 0.4363(13) 0.0867(6) 0.1817(4) 0.1286(19) Uiso 0.655(5) 1 d PD A -1
H1A H 0.3816 0.0518 0.1954 0.193 Uiso 0.655(5) 1 calc PR A -1
H1B H 0.5277 0.0731 0.1849 0.193 Uiso 0.655(5) 1 calc PR A -1
H1C H 0.4136 0.0849 0.1557 0.193 Uiso 0.655(5) 1 calc PR A -1
C2 C 0.4145(10) 0.1646(6) 0.1962(4) 0.1286(19) Uiso 0.655(5) 1 d PD A -1
H2A H 0.4365 0.1655 0.2226 0.154 Uiso 0.655(5) 1 calc PR A -1
H2B H 0.4749 0.1987 0.1835 0.154 Uiso 0.655(5) 1 calc PR A -1
O3 O 0.2823(8) 0.1925(5) 0.1917(2) 0.1286(19) Uiso 0.655(5) 1 d PD A -1
C4 C 0.2520(12) 0.2649(5) 0.2100(3) 0.1286(19) Uiso 0.655(5) 1 d PD A -1
H4A H 0.2098 0.3004 0.1931 0.154 Uiso 0.655(5) 1 calc PR A -1
H4B H 0.3302 0.2879 0.2209 0.154 Uiso 0.655(5) 1 calc PR A -1
C5 C 0.1576(12) 0.2362(7) 0.2394(3) 0.1286(19) Uiso 0.655(5) 1 d PD A -1
H5A H 0.1065 0.1951 0.2294 0.193 Uiso 0.655(5) 1 calc PR A -1
H5B H 0.0993 0.2764 0.2469 0.193 Uiso 0.655(5) 1 calc PR A -1
H5C H 0.2069 0.2189 0.2607 0.193 Uiso 0.655(5) 1 calc PR A -1
C6 C 0.399(3) 0.1449(10) 0.1818(8) 0.1286(19) Uiso 0.345(5) 1 d PD A -2
H6A H 0.3057 0.1364 0.1785 0.193 Uiso 0.345(5) 1 calc PR A -2
H6B H 0.4349 0.1066 0.1979 0.193 Uiso 0.345(5) 1 calc PR A -2
H6C H 0.4424 0.1427 0.1579 0.193 Uiso 0.345(5) 1 calc PR A -2
C7 C 0.4208(16) 0.2221(10) 0.1990(7) 0.1286(19) Uiso 0.345(5) 1 d PD A -2
H7A H 0.4305 0.2153 0.2258 0.154 Uiso 0.345(5) 1 calc PR A -2
H7B H 0.5045 0.2415 0.1898 0.154 Uiso 0.345(5) 1 calc PR A -2
O8 O 0.3201(15) 0.2805(7) 0.1929(4) 0.1286(19) Uiso 0.345(5) 1 d PD A -2
C9 C 0.1929(14) 0.2453(13) 0.2027(6) 0.1286(19) Uiso 0.345(5) 1 d PD A -2
H9A H 0.1573 0.2159 0.1821 0.154 Uiso 0.345(5) 1 calc PR A -2
H9B H 0.1281 0.2828 0.2104 0.154 Uiso 0.345(5) 1 calc PR A -2
C10 C 0.235(2) 0.1955(13) 0.2349(6) 0.1286(19) Uiso 0.345(5) 1 d PD A -2
H10A H 0.3020 0.2207 0.2492 0.193 Uiso 0.345(5) 1 calc PR A -2
H10B H 0.2692 0.1486 0.2254 0.193 Uiso 0.345(5) 1 calc PR A -2
H10C H 0.1596 0.1854 0.2506 0.193 Uiso 0.345(5) 1 calc PR A -2

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 0.0425(5) 0.0436(5) 0.0428(5) 0.0020(5) -0.0024(4) -0.0019(4)
O11 0.062(3) 0.038(3) 0.055(3) 0.001(2) -0.011(2) -0.0068(19)
O21 0.043(2) 0.045(2) 0.050(2) -0.001(2) -0.006(2) -0.0027(19)
O31 0.075(3) 0.064(3) 0.048(3) 0.003(2) 0.003(2) -0.003(2)
O32 0.041(2) 0.054(3) 0.054(3) 0.004(2) 0.0019(18) -0.0034(18)
O33 0.054(3) 0.053(3) 0.058(3) -0.007(2) -0.016(2) 0.001(2)
N11 0.041(3) 0.044(3) 0.044(3) 0.004(2) 0.006(2) 0.001(2)
C11 0.042(3) 0.049(4) 0.047(4) 0.003(3) -0.005(3) -0.014(3)
C12 0.055(4) 0.071(5) 0.043(4) 0.000(4) 0.001(3) -0.012(4)
C13 0.065(4) 0.049(4) 0.060(4) -0.010(3) 0.002(4) -0.012(4)
C14 0.064(4) 0.057(4) 0.054(4) 0.000(3) 0.006(4) -0.001(3)
C15 0.048(4) 0.058(4) 0.040(4) -0.005(3) 0.007(3) -0.004(3)
C16 0.053(4) 0.045(4) 0.050(4) -0.001(3) 0.006(3) -0.001(3)
C17 0.073(4) 0.052(4) 0.047(4) 0.010(3) -0.002(4) 0.013(3)
C18 0.127(6) 0.078(5) 0.065(5) 0.016(4) -0.037(5) -0.015(5)
C19 0.088(5) 0.058(5) 0.070(4) 0.015(4) 0.016(4) 0.009(4)
C20 0.083(5) 0.077(5) 0.071(5) 0.032(4) 0.017(4) 0.003(4)
N21 0.036(3) 0.051(3) 0.045(3) 0.004(2) 0.002(2) -0.001(2)
C21 0.042(3) 0.059(4) 0.034(3) 0.007(3) 0.004(3) -0.010(3)
C22 0.042(4) 0.070(5) 0.051(4) 0.013(3) -0.007(3) -0.018(3)
C23 0.038(4) 0.086(5) 0.071(5) 0.020(4) -0.010(3) -0.013(4)
C24 0.039(3) 0.060(4) 0.067(4) 0.021(4) -0.003(3) 0.005(3)
C25 0.039(3) 0.058(4) 0.045(4) -0.002(3) 0.003(3) 0.004(3)
C26 0.036(3) 0.047(4) 0.050(4) -0.004(3) 0.006(3) 0.006(3)
C27 0.045(4) 0.055(4) 0.059(4) 0.013(3) 0.008(3) -0.006(3)
C28 0.067(4) 0.066(4) 0.052(4) 0.019(3) 0.009(3) 0.003(3)
C29 0.045(4) 0.069(4) 0.096(5) 0.039(4) 0.015(4) 0.008(3)
C30 0.056(4) 0.056(4) 0.076(5) 0.004(3) 0.005(4) -0.009(3)
C31 0.065(4) 0.088(5) 0.042(4) -0.003(4) -0.001(3) 0.000(3)
C32 0.028(3) 0.074(5) 0.071(4) 0.008(4) 0.001(3) -0.005(3)
C33 0.050(4) 0.072(5) 0.062(4) 0.009(4) 0.002(3) -0.025(3)
C34 0.076(5) 0.091(6) 0.091(5) -0.028(5) -0.018(4) -0.003(4)
Fe4 0.0389(4) 0.0454(5) 0.0421(5) 0.0042(5) -0.0043(4) -0.0005(4)
O41 0.048(2) 0.047(2) 0.039(2) 0.0030(18) 0.0003(19) 0.0016(19)
O51 0.043(2) 0.043(2) 0.046(2) 0.0017(18) -0.0007(17) 0.0016(18)
O61 0.039(2) 0.075(3) 0.055(3) 0.018(2) -0.0073(19) -0.007(2)
O62 0.046(2) 0.046(2) 0.048(2) 0.001(2) -0.0068(19) 0.0030(19)
O63 0.045(2) 0.048(2) 0.040(2) 0.0015(18) 0.001(2) -0.0002(18)
N41 0.054(3) 0.059(4) 0.035(3) 0.004(3) -0.002(2) -0.003(3)
C41 0.050(4) 0.058(4) 0.040(4) -0.003(3) -0.002(3) 0.006(3)
C42 0.076(4) 0.051(5) 0.057(5) -0.006(4) 0.004(4) 0.004(3)
C43 0.064(4) 0.100(6) 0.051(4) -0.002(4) 0.016(3) 0.000(4)
C44 0.071(4) 0.062(4) 0.050(4) 0.010(4) 0.014(4) -0.006(3)
C45 0.044(3) 0.049(4) 0.037(4) 0.002(3) 0.000(3) 0.003(3)
C46 0.042(3) 0.060(4) 0.047(4) 0.014(3) 0.000(3) -0.007(3)
C47 0.071(4) 0.053(4) 0.049(4) 0.015(3) -0.008(3) -0.001(3)
C48 0.083(5) 0.059(4) 0.074(5) 0.013(4) 0.009(4) 0.018(4)
C49 0.091(5) 0.057(4) 0.060(4) 0.017(3) -0.011(4) 0.001(4)
C50 0.060(5) 0.085(5) 0.126(7) 0.033(5) -0.036(4) -0.014(4)
N51 0.041(3) 0.048(3) 0.045(3) -0.006(2) -0.006(2) 0.003(2)
C51 0.044(3) 0.057(4) 0.045(4) -0.001(4) -0.003(3) 0.007(3)
C52 0.067(4) 0.070(5) 0.053(4) -0.007(4) -0.014(3) 0.008(4)
C53 0.101(6) 0.054(5) 0.060(5) -0.016(4) -0.015(4) -0.010(4)
C54 0.081(5) 0.050(4) 0.057(4) 0.000(3) -0.014(4) -0.007(3)
C55 0.053(4) 0.044(4) 0.048(4) 0.005(3) -0.005(3) -0.002(3)
C56 0.045(3) 0.041(4) 0.069(4) 0.004(3) -0.001(3) -0.007(3)
C57 0.054(4) 0.041(4) 0.051(4) 0.010(3) 0.004(3) 0.006(3)
C58 0.069(4) 0.041(4) 0.074(5) 0.020(3) 0.001(4) 0.010(3)
C59 0.052(4) 0.052(4) 0.066(4) 0.007(3) -0.013(3) 0.009(3)
C60 0.071(4) 0.053(4) 0.059(4) 0.010(3) -0.005(4) 0.002(3)
C61 0.040(3) 0.114(6) 0.060(4) -0.004(4) 0.006(3) 0.020(4)
C62 0.058(4) 0.063(4) 0.051(4) -0.010(3) -0.016(3) 0.005(3)
C63 0.058(4) 0.050(4) 0.043(3) -0.008(3) -0.006(3) 0.000(3)
C64 0.065(4) 0.043(4) 0.072(4) -0.009(3) 0.023(4) -0.004(3)
Cl7 0.0563(10) 0.0526(10) 0.0541(10) 0.0012(8) 0.0064(8) 0.0023(8)
O71 0.062(2) 0.059(3) 0.073(3) 0.000(2) 0.011(2) -0.016(2)
O72 0.056(3) 0.075(3) 0.099(3) 0.001(2) -0.003(3) 0.008(2)
O73 0.092(3) 0.041(3) 0.080(3) 0.000(2) 0.012(2) 0.015(2)
O74 0.125(4) 0.078(3) 0.044(3) 0.005(2) 0.025(2) 0.006(3)
Cl8 0.0908(14) 0.0743(13) 0.0449(10) -0.0117(9) -0.0034(9) 0.0161(10)
O81 0.106(3) 0.059(3) 0.074(3) 0.003(2) 0.009(2) 0.016(3)
O82 0.100(4) 0.101(4) 0.091(3) -0.020(3) -0.008(3) -0.002(3)
O83 0.089(3) 0.103(4) 0.083(3) -0.006(3) 0.013(3) 0.029(3)
O84 0.153(4) 0.098(4) 0.041(3) -0.005(2) 0.000(3) 0.036(3)
Cl9 0.0421(9) 0.0534(10) 0.0618(10) 0.0064(8) 0.0013(8) -0.0019(7)
O91 0.071(3) 0.046(3) 0.135(4) 0.010(3) -0.032(3) -0.008(2)
O92 0.045(2) 0.099(3) 0.066(3) 0.020(2) 0.010(2) -0.009(2)
O93 0.077(3) 0.098(3) 0.052(3) -0.001(2) 0.012(2) 0.004(2)
O94 0.037(2) 0.073(3) 0.055(2) 0.005(2) 0.0007(19) -0.0025(18)
Cl10 0.0622(12) 0.0669(12) 0.0979(15) 0.0075(11) -0.0064(11) -0.0085(9)
O101 0.085(4) 0.154(5) 0.191(6) 0.012(4) 0.017(4) 0.024(4)
O102 0.236(6) 0.070(4) 0.258(7) -0.007(4) -0.054(6) -0.057(4)
O103 0.180(6) 0.186(5) 0.093(4) 0.019(4) -0.014(4) -0.059(5)
O104 0.059(3) 0.103(4) 0.135(4) 0.013(3) -0.019(3) -0.005(3)

_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_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 O31 . . 2.144(4) Y
Fe1 O32 . . 2.172(3) Y
Fe1 N11 . . 2.178(4) Y
Fe1 N21 . . 2.181(4) Y
Fe1 O11 . . 2.194(4) Y
Fe1 O21 . . 2.197(4) Y
Fe1 O33 . . 2.279(4) Y
O11 C16 . . 1.419(6) Y
O11 H11 . . 0.84000(18) ?
O21 C26 . . 1.435(6) Y
O21 H21 . . 0.8400(2) ?
O31 H31d . . 0.84000(12) ?
O31 H31e . . 0.84000(16) ?
O32 C32 . . 1.426(6) Y
O32 C31 . . 1.437(6) Y
O33 C34 . . 1.411(6) Y
O33 C33 . . 1.451(6) Y
N11 C11 . . 1.350(6) Y
N11 C15 . . 1.374(6) Y
C11 C12 . . 1.391(7) Y
C11 C21 . . 1.456(7) Y
C12 C13 . . 1.357(7) Y
C12 H12 . . 0.9500 ?
C13 C14 . . 1.403(8) Y
C13 H13 . . 0.9500 ?
C14 C15 . . 1.399(7) Y
C14 H14 . . 0.9500 ?
C15 C16 . . 1.504(7) Y
C16 C17 . . 1.554(7) Y
C16 H16 . . 1.0000 ?
C17 C19 . . 1.529(7) Y
C17 C20 . . 1.534(8) Y
C17 C18 . . 1.541(8) Y
C18 H18a . . 0.9800 ?
C18 H18b . . 0.9800 ?
C18 H18c . . 0.9800 ?
C19 H19a . . 0.9800 ?
C19 H19b . . 0.9800 ?
C19 H19c . . 0.9800 ?
C20 H20a . . 0.9800 ?
C20 H20b . . 0.9800 ?
C20 H20c . . 0.9800 ?
N21 C25 . . 1.347(6) Y
N21 C21 . . 1.350(6) Y
C21 C22 . . 1.392(7) Y
C22 C23 . . 1.353(8) Y
C22 H22 . . 0.9500 ?
C23 C24 . . 1.372(7) Y
C23 H23 . . 0.9500 ?
C24 C25 . . 1.400(7) Y
C24 H24 . . 0.9500 ?
C25 C26 . . 1.514(7) Y
C26 C27 . . 1.566(7) Y
C26 H26 . . 1.0000 ?
C27 C28 . . 1.524(7) Y
C27 C29 . . 1.526(7) Y
C27 C30 . . 1.528(7) Y
C28 H28a . . 0.9800 ?
C28 H28b . . 0.9800 ?
C28 H28c . . 0.9800 ?
C29 H29a . . 0.9800 ?
C29 H29b . . 0.9800 ?
C29 H29c . . 0.9800 ?
C30 H30a . . 0.9800 ?
C30 H30b . . 0.9800 ?
C30 H30c . . 0.9800 ?
C31 H31a . . 0.9800 ?
C31 H31b . . 0.9800 ?
C31 H31c . . 0.9800 ?
C32 C33 . . 1.483(7) Y
C32 H32a . . 0.9900 ?
C32 H32b . . 0.9900 ?
C33 H33a . . 0.9900 ?
C33 H33b . . 0.9900 ?
C34 H34a . . 0.9800 ?
C34 H34b . . 0.9800 ?
C34 H34c . . 0.9800 ?
Fe4 O61 . . 2.126(3) Y
Fe4 O62 . . 2.153(3) Y
Fe4 N41 . . 2.206(4) Y
Fe4 N51 . . 2.211(4) Y
Fe4 O41 . . 2.236(3) Y
Fe4 O63 . . 2.249(3) Y
Fe4 O51 . . 2.263(3) Y
O41 C46 . . 1.418(6) Y
O41 H41 . . 0.84000(13) ?
O51 C56 . . 1.445(6) Y
O51 H51 . . 0.84000(19) ?
O61 H61d . . 0.8400(2) ?
O61 H61e . . 0.84000(14) ?
O62 C61 . . 1.429(6) Y
O62 C62 . . 1.447(6) Y
O63 C64 . . 1.427(6) Y
O63 C63 . . 1.444(6) Y
N41 C45 . . 1.323(6) Y
N41 C41 . . 1.359(6) Y
C41 C42 . . 1.371(8) Y
C41 C51 . . 1.490(8) Y
C42 C43 . . 1.382(8) Y
C42 H42 . . 0.9500 ?
C43 C44 . . 1.374(8) Y
C43 H43 . . 0.9500 ?
C44 C45 . . 1.391(7) Y
C44 H44 . . 0.9500 ?
C45 C46 . . 1.507(7) Y
C46 C47 . . 1.569(7) Y
C46 H46 . . 1.0000 ?
C47 C50 . . 1.533(8) Y
C47 C48 . . 1.540(7) Y
C47 C49 . . 1.545(7) Y
C48 H48a . . 0.9800 ?
C48 H48b . . 0.9800 ?
C48 H48c . . 0.9800 ?
C49 H49a . . 0.9800 ?
C49 H49b . . 0.9800 ?
C49 H49c . . 0.9800 ?
C50 H50a . . 0.9800 ?
C50 H50b . . 0.9800 ?
C50 H50c . . 0.9800 ?
N51 C51 . . 1.349(6) Y
N51 C55 . . 1.352(6) Y
C51 C52 . . 1.353(7) Y
C52 C53 . . 1.398(8) Y
C52 H52 . . 0.9500 ?
C53 C54 . . 1.353(8) Y
C53 H53 . . 0.9500 ?
C54 C55 . . 1.408(7) Y
C54 H54 . . 0.9500 ?
C55 C56 . . 1.493(7) Y
C56 C57 . . 1.547(7) Y
C56 H56 . . 1.0000 ?
C57 C60 . . 1.534(7) Y
C57 C58 . . 1.538(7) Y
C57 C59 . . 1.544(7) Y
C58 H58a . . 0.9800 ?
C58 H58b . . 0.9800 ?
C58 H58c . . 0.9800 ?
C59 H59a . . 0.9800 ?
C59 H59b . . 0.9800 ?
C59 H59c . . 0.9800 ?
C60 H60a . . 0.9800 ?
C60 H60b . . 0.9800 ?
C60 H60c . . 0.9800 ?
C61 H61a . . 0.9800 ?
C61 H61b . . 0.9800 ?
C61 H61c . . 0.9800 ?
C62 C63 . . 1.478(7) Y
C62 H62a . . 0.9900 ?
C62 H62b . . 0.9900 ?
C63 H63a . . 0.9900 ?
C63 H63b . . 0.9900 ?
C64 H64a . . 0.9800 ?
C64 H64b . . 0.9800 ?
C64 H64c . . 0.9800 ?
Cl7 O71 . . 1.425(4) Y
Cl7 O72 . . 1.426(4) Y
Cl7 O73 . . 1.433(4) Y
Cl7 O74 . . 1.433(4) Y
Cl8 O83 . . 1.423(4) Y
Cl8 O82 . . 1.429(5) Y
Cl8 O84 . . 1.430(4) Y
Cl8 O81 . . 1.454(4) Y
Cl9 O92 . . 1.409(4) Y
Cl9 O91 . . 1.425(4) Y
Cl9 O94 . . 1.443(4) Y
Cl9 O93 . . 1.455(4) Y
Cl10 O102 . . 1.378(5) Y
Cl10 O101 . . 1.379(6) Y
Cl10 O103 . . 1.401(6) Y
Cl10 O104 . . 1.407(5) Y
C1 C2 . . 1.516(5) Y
C1 H1a . . 0.9800 ?
C1 H1b . . 0.9800 ?
C1 H1c . . 0.9800 ?
C2 O3 . . 1.461(5) Y
C2 H2a . . 0.9900 ?
C2 H2b . . 0.9900 ?
O3 C4 . . 1.500(5) Y
C4 C5 . . 1.537(5) Y
C4 H4a . . 0.9900 ?
C4 H4b . . 0.9900 ?
C5 H5a . . 0.9800 ?
C5 H5b . . 0.9800 ?
C5 H5c . . 0.9800 ?
C6 C7 . . 1.545(5) Y
C6 H6a . . 0.9800 ?
C6 H6b . . 0.9800 ?
C6 H6c . . 0.9800 ?
C7 O8 . . 1.494(5) Y
C7 H7a . . 0.9900 ?
C7 H7b . . 0.9900 ?
O8 C9 . . 1.499(5) Y
C9 C10 . . 1.540(5) Y
C9 H9a . . 0.9900 ?
C9 H9b . . 0.9900 ?
C10 H10a . . 0.9800 ?
C10 H10b . . 0.9800 ?
C10 H10c . . 0.9800 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O31 FE1 O32 . . . 177.65(14) Y
O31 FE1 N11 . . . 91.00(14) Y
O32 FE1 N11 . . . 91.35(14) Y
O31 FE1 N21 . . . 89.30(14) Y
O32 FE1 N21 . . . 91.31(14) Y
N11 FE1 N21 . . . 74.05(18) Y
O31 FE1 O11 . . . 92.53(14) Y
O32 FE1 O11 . . . 88.32(13) Y
N11 FE1 O11 . . . 69.82(15) Y
N21 FE1 O11 . . . 143.85(16) Y
O31 FE1 O21 . . . 85.75(13) Y
O32 FE1 O21 . . . 92.31(13) Y
N11 FE1 O21 . . . 144.61(15) Y
N21 FE1 O21 . . . 70.68(15) Y
O11 FE1 O21 . . . 145.46(13) Y
O31 FE1 O33 . . . 104.10(14) Y
O32 FE1 O33 . . . 74.13(14) Y
N11 FE1 O33 . . . 137.57(16) Y
N21 FE1 O33 . . . 143.81(16) Y
O11 FE1 O33 . . . 70.10(13) Y
O21 FE1 O33 . . . 76.88(12) Y
C16 O11 FE1 . . . 125.9(3) Y
C16 O11 H11 . . . 123(4) ?
FE1 O11 H11 . . . 107(4) ?
C26 O21 FE1 . . . 123.5(3) Y
C26 O21 H21 . . . 127(4) ?
FE1 O21 H21 . . . 105(4) ?
FE1 O31 H31D . . . 102(4) ?
FE1 O31 H31E . . . 132(4) ?
H31D O31 H31E . . . 112.9(13) ?
C32 O32 C31 . . . 111.7(4) Y
C32 O32 FE1 . . . 113.9(3) Y
C31 O32 FE1 . . . 123.2(3) Y
C34 O33 C33 . . . 111.4(4) Y
C34 O33 FE1 . . . 128.9(4) Y
C33 O33 FE1 . . . 111.5(3) Y
C11 N11 C15 . . . 120.5(5) Y
C11 N11 FE1 . . . 117.0(4) Y
C15 N11 FE1 . . . 120.8(4) Y
N11 C11 C12 . . . 120.5(5) Y
N11 C11 C21 . . . 115.2(5) Y
C12 C11 C21 . . . 124.1(5) Y
C13 C12 C11 . . . 119.8(6) Y
C13 C12 H12 . . . 120.1 ?
C11 C12 H12 . . . 120.1 ?
C12 C13 C14 . . . 120.9(6) Y
C12 C13 H13 . . . 119.5 ?
C14 C13 H13 . . . 119.5 ?
C15 C14 C13 . . . 117.8(6) Y
C15 C14 H14 . . . 121.1 ?
C13 C14 H14 . . . 121.1 ?
N11 C15 C14 . . . 120.5(5) Y
N11 C15 C16 . . . 116.4(5) Y
C14 C15 C16 . . . 123.1(6) Y
O11 C16 C15 . . . 104.3(4) Y
O11 C16 C17 . . . 112.4(5) Y
C15 C16 C17 . . . 114.6(5) Y
O11 C16 H16 . . . 108.4 ?
C15 C16 H16 . . . 108.4 ?
C17 C16 H16 . . . 108.4 ?
C19 C17 C20 . . . 109.7(5) Y
C19 C17 C18 . . . 109.7(5) Y
C20 C17 C18 . . . 109.5(5) Y
C19 C17 C16 . . . 109.0(5) Y
C20 C17 C16 . . . 112.0(5) Y
C18 C17 C16 . . . 107.0(5) Y
C17 C18 H18A . . . 109.5 ?
C17 C18 H18B . . . 109.5 ?
H18A C18 H18B . . . 109.5 ?
C17 C18 H18C . . . 109.5 ?
H18A C18 H18C . . . 109.5 ?
H18B C18 H18C . . . 109.5 ?
C17 C19 H19A . . . 109.5 ?
C17 C19 H19B . . . 109.5 ?
H19A C19 H19B . . . 109.5 ?
C17 C19 H19C . . . 109.5 ?
H19A C19 H19C . . . 109.5 ?
H19B C19 H19C . . . 109.5 ?
C17 C20 H20A . . . 109.5 ?
C17 C20 H20B . . . 109.5 ?
H20A C20 H20B . . . 109.5 ?
C17 C20 H20C . . . 109.5 ?
H20A C20 H20C . . . 109.5 ?
H20B C20 H20C . . . 109.5 ?
C25 N21 C21 . . . 119.9(5) Y
C25 N21 FE1 . . . 122.2(4) Y
C21 N21 FE1 . . . 117.1(4) Y
N21 C21 C22 . . . 120.7(5) Y
N21 C21 C11 . . . 115.5(5) Y
C22 C21 C11 . . . 123.8(5) Y
C23 C22 C21 . . . 118.7(5) Y
C23 C22 H22 . . . 120.7 ?
C21 C22 H22 . . . 120.7 ?
C22 C23 C24 . . . 121.9(6) Y
C22 C23 H23 . . . 119.1 ?
C24 C23 H23 . . . 119.1 ?
C23 C24 C25 . . . 117.4(6) Y
C23 C24 H24 . . . 121.3 ?
C25 C24 H24 . . . 121.3 ?
N21 C25 C24 . . . 121.2(5) Y
N21 C25 C26 . . . 115.8(5) Y
C24 C25 C26 . . . 122.9(5) Y
O21 C26 C25 . . . 107.0(4) Y
O21 C26 C27 . . . 109.7(4) Y
C25 C26 C27 . . . 115.2(5) Y
O21 C26 H26 . . . 108.2 ?
C25 C26 H26 . . . 108.2 ?
C27 C26 H26 . . . 108.2 ?
C28 C27 C29 . . . 109.7(5) Y
C28 C27 C30 . . . 110.1(5) Y
C29 C27 C30 . . . 109.7(5) Y
C28 C27 C26 . . . 110.0(4) Y
C29 C27 C26 . . . 110.3(4) Y
C30 C27 C26 . . . 107.0(5) Y
C27 C28 H28A . . . 109.5 ?
C27 C28 H28B . . . 109.5 ?
H28A C28 H28B . . . 109.5 ?
C27 C28 H28C . . . 109.5 ?
H28A C28 H28C . . . 109.5 ?
H28B C28 H28C . . . 109.5 ?
C27 C29 H29A . . . 109.5 ?
C27 C29 H29B . . . 109.5 ?
H29A C29 H29B . . . 109.5 ?
C27 C29 H29C . . . 109.5 ?
H29A C29 H29C . . . 109.5 ?
H29B C29 H29C . . . 109.5 ?
C27 C30 H30A . . . 109.5 ?
C27 C30 H30B . . . 109.5 ?
H30A C30 H30B . . . 109.5 ?
C27 C30 H30C . . . 109.5 ?
H30A C30 H30C . . . 109.5 ?
H30B C30 H30C . . . 109.5 ?
O32 C31 H31A . . . 109.5 ?
O32 C31 H31B . . . 109.5 ?
H31A C31 H31B . . . 109.5 ?
O32 C31 H31C . . . 109.5 ?
H31A C31 H31C . . . 109.5 ?
H31B C31 H31C . . . 109.5 ?
O32 C32 C33 . . . 109.6(5) Y
O32 C32 H32A . . . 109.8 ?
C33 C32 H32A . . . 109.8 ?
O32 C32 H32B . . . 109.8 ?
C33 C32 H32B . . . 109.8 ?
H32A C32 H32B . . . 108.2 ?
O33 C33 C32 . . . 106.3(4) Y
O33 C33 H33A . . . 110.5 ?
C32 C33 H33A . . . 110.5 ?
O33 C33 H33B . . . 110.5 ?
C32 C33 H33B . . . 110.5 ?
H33A C33 H33B . . . 108.7 ?
O33 C34 H34A . . . 109.5 ?
O33 C34 H34B . . . 109.5 ?
H34A C34 H34B . . . 109.5 ?
O33 C34 H34C . . . 109.5 ?
H34A C34 H34C . . . 109.5 ?
H34B C34 H34C . . . 109.5 ?
O61 FE4 O62 . . . 172.48(14) Y
O61 FE4 N41 . . . 94.88(15) Y
O62 FE4 N41 . . . 91.69(14) Y
O61 FE4 N51 . . . 92.80(15) Y
O62 FE4 N51 . . . 92.58(14) Y
N41 FE4 N51 . . . 73.42(18) Y
O61 FE4 O41 . . . 90.12(13) Y
O62 FE4 O41 . . . 88.82(13) Y
N41 FE4 O41 . . . 68.92(16) Y
N51 FE4 O41 . . . 142.34(16) Y
O61 FE4 O63 . . . 97.71(14) Y
O62 FE4 O63 . . . 74.85(13) Y
N41 FE4 O63 . . . 140.04(15) Y
N51 FE4 O63 . . . 142.99(15) Y
O41 FE4 O63 . . . 73.28(12) Y
O61 FE4 O51 . . . 85.45(12) Y
O62 FE4 O51 . . . 91.51(12) Y
N41 FE4 O51 . . . 143.00(16) Y
N51 FE4 O51 . . . 69.62(15) Y
O41 FE4 O51 . . . 148.00(13) Y
O63 FE4 O51 . . . 75.95(12) Y
C46 O41 FE4 . . . 123.5(3) Y
C46 O41 H41 . . . 111(4) ?
FE4 O41 H41 . . . 125(4) ?
C56 O51 FE4 . . . 123.0(3) Y
C56 O51 H51 . . . 111(4) ?
FE4 O51 H51 . . . 122(4) ?
FE4 O61 H61D . . . 131(3) ?
FE4 O61 H61E . . . 103(3) ?
H61D O61 H61E . . . 112.9(13) ?
C61 O62 C62 . . . 113.8(4) Y
C61 O62 FE4 . . . 123.1(3) Y
C62 O62 FE4 . . . 115.2(3) Y
C64 O63 C63 . . . 111.3(4) Y
C64 O63 FE4 . . . 125.2(3) Y
C63 O63 FE4 . . . 110.2(3) Y
C45 N41 C41 . . . 118.1(5) Y
C45 N41 FE4 . . . 122.8(4) Y
C41 N41 FE4 . . . 117.3(4) Y
N41 C41 C42 . . . 121.8(6) Y
N41 C41 C51 . . . 114.8(5) Y
C42 C41 C51 . . . 123.3(6) Y
C41 C42 C43 . . . 119.4(6) Y
C41 C42 H42 . . . 120.3 ?
C43 C42 H42 . . . 120.3 ?
C44 C43 C42 . . . 119.1(6) Y
C44 C43 H43 . . . 120.5 ?
C42 C43 H43 . . . 120.5 ?
C43 C44 C45 . . . 118.3(6) Y
C43 C44 H44 . . . 120.9 ?
C45 C44 H44 . . . 120.9 ?
N41 C45 C44 . . . 123.1(5) Y
N41 C45 C46 . . . 115.3(5) Y
C44 C45 C46 . . . 121.6(5) Y
O41 C46 C45 . . . 106.8(4) Y
O41 C46 C47 . . . 111.4(4) Y
C45 C46 C47 . . . 114.4(5) Y
O41 C46 H46 . . . 108.0 ?
C45 C46 H46 . . . 108.0 ?
C47 C46 H46 . . . 108.0 ?
C50 C47 C48 . . . 107.4(6) Y
C50 C47 C49 . . . 110.8(5) Y
C48 C47 C49 . . . 108.0(5) Y
C50 C47 C46 . . . 110.4(5) Y
C48 C47 C46 . . . 109.5(5) Y
C49 C47 C46 . . . 110.7(5) Y
C47 C48 H48A . . . 109.5 ?
C47 C48 H48B . . . 109.5 ?
H48A C48 H48B . . . 109.5 ?
C47 C48 H48C . . . 109.5 ?
H48A C48 H48C . . . 109.5 ?
H48B C48 H48C . . . 109.5 ?
C47 C49 H49A . . . 109.5 ?
C47 C49 H49B . . . 109.5 ?
H49A C49 H49B . . . 109.5 ?
C47 C49 H49C . . . 109.5 ?
H49A C49 H49C . . . 109.5 ?
H49B C49 H49C . . . 109.5 ?
C47 C50 H50A . . . 109.5 ?
C47 C50 H50B . . . 109.5 ?
H50A C50 H50B . . . 109.5 ?
C47 C50 H50C . . . 109.5 ?
H50A C50 H50C . . . 109.5 ?
H50B C50 H50C . . . 109.5 ?
C51 N51 C55 . . . 119.1(5) Y
C51 N51 FE4 . . . 117.9(4) Y
C55 N51 FE4 . . . 121.2(4) Y
N51 C51 C52 . . . 123.1(6) Y
N51 C51 C41 . . . 114.1(5) Y
C52 C51 C41 . . . 122.8(6) Y
C51 C52 C53 . . . 118.7(6) Y
C51 C52 H52 . . . 120.7 ?
C53 C52 H52 . . . 120.7 ?
C54 C53 C52 . . . 118.8(6) Y
C54 C53 H53 . . . 120.6 ?
C52 C53 H53 . . . 120.6 ?
C53 C54 C55 . . . 120.7(6) Y
C53 C54 H54 . . . 119.7 ?
C55 C54 H54 . . . 119.7 ?
N51 C55 C54 . . . 119.4(5) Y
N51 C55 C56 . . . 117.8(5) Y
C54 C55 C56 . . . 122.8(5) Y
O51 C56 C55 . . . 105.9(4) Y
O51 C56 C57 . . . 110.8(4) Y
C55 C56 C57 . . . 117.2(5) Y
O51 C56 H56 . . . 107.5 ?
C55 C56 H56 . . . 107.5 ?
C57 C56 H56 . . . 107.5 ?
C60 C57 C58 . . . 108.0(5) Y
C60 C57 C59 . . . 110.4(5) Y
C58 C57 C59 . . . 109.2(4) Y
C60 C57 C56 . . . 107.8(4) Y
C58 C57 C56 . . . 111.2(5) Y
C59 C57 C56 . . . 110.2(4) Y
C57 C58 H58A . . . 109.5 ?
C57 C58 H58B . . . 109.5 ?
H58A C58 H58B . . . 109.5 ?
C57 C58 H58C . . . 109.5 ?
H58A C58 H58C . . . 109.5 ?
H58B C58 H58C . . . 109.5 ?
C57 C59 H59A . . . 109.5 ?
C57 C59 H59B . . . 109.5 ?
H59A C59 H59B . . . 109.5 ?
C57 C59 H59C . . . 109.5 ?
H59A C59 H59C . . . 109.5 ?
H59B C59 H59C . . . 109.5 ?
C57 C60 H60A . . . 109.5 ?
C57 C60 H60B . . . 109.5 ?
H60A C60 H60B . . . 109.5 ?
C57 C60 H60C . . . 109.5 ?
H60A C60 H60C . . . 109.5 ?
H60B C60 H60C . . . 109.5 ?
O62 C61 H61A . . . 109.5 ?
O62 C61 H61B . . . 109.5 ?
H61A C61 H61B . . . 109.5 ?
O62 C61 H61C . . . 109.5 ?
H61A C61 H61C . . . 109.5 ?
H61B C61 H61C . . . 109.5 ?
O62 C62 C63 . . . 108.0(4) Y
O62 C62 H62A . . . 110.1 ?
C63 C62 H62A . . . 110.1 ?
O62 C62 H62B . . . 110.1 ?
C63 C62 H62B . . . 110.1 ?
H62A C62 H62B . . . 108.4 ?
O63 C63 C62 . . . 108.0(4) Y
O63 C63 H63A . . . 110.1 ?
C62 C63 H63A . . . 110.1 ?
O63 C63 H63B . . . 110.1 ?
C62 C63 H63B . . . 110.1 ?
H63A C63 H63B . . . 108.4 ?
O63 C64 H64A . . . 109.5 ?
O63 C64 H64B . . . 109.5 ?
H64A C64 H64B . . . 109.5 ?
O63 C64 H64C . . . 109.5 ?
H64A C64 H64C . . . 109.5 ?
H64B C64 H64C . . . 109.5 ?
O71 CL7 O72 . . . 110.3(2) Y
O71 CL7 O73 . . . 109.5(3) Y
O72 CL7 O73 . . . 109.8(3) Y
O71 CL7 O74 . . . 109.0(3) Y
O72 CL7 O74 . . . 109.3(3) Y
O73 CL7 O74 . . . 108.9(3) Y
O83 CL8 O82 . . . 111.6(3) Y
O83 CL8 O84 . . . 110.3(3) Y
O82 CL8 O84 . . . 108.2(3) Y
O83 CL8 O81 . . . 109.6(3) Y
O82 CL8 O81 . . . 107.3(3) Y
O84 CL8 O81 . . . 109.8(3) Y
O92 CL9 O91 . . . 110.9(3) Y
O92 CL9 O94 . . . 109.8(2) Y
O91 CL9 O94 . . . 111.1(2) Y
O92 CL9 O93 . . . 109.5(2) Y
O91 CL9 O93 . . . 107.0(3) Y
O94 CL9 O93 . . . 108.5(2) Y
O102 CL10 O101 . . . 105.0(4) Y
O102 CL10 O103 . . . 112.9(5) Y
O101 CL10 O103 . . . 104.4(4) Y
O102 CL10 O104 . . . 112.3(4) Y
O101 CL10 O104 . . . 111.0(4) Y
O103 CL10 O104 . . . 110.8(3) Y
C2 C1 H1A . . . 109.5 ?
C2 C1 H1B . . . 109.5 ?
H1A C1 H1B . . . 109.5 ?
C2 C1 H1C . . . 109.5 ?
H1A C1 H1C . . . 109.5 ?
H1B C1 H1C . . . 109.5 ?
O3 C2 C1 . . . 114.7(9) Y
O3 C2 H2A . . . 108.6 ?
C1 C2 H2A . . . 108.6 ?
O3 C2 H2B . . . 108.6 ?
C1 C2 H2B . . . 108.6 ?
H2A C2 H2B . . . 107.6 ?
C2 O3 C4 . . . 116.3(8) Y
O3 C4 C5 . . . 98.7(8) Y
O3 C4 H4A . . . 112.0 ?
C5 C4 H4A . . . 112.0 ?
O3 C4 H4B . . . 112.0 ?
C5 C4 H4B . . . 112.0 ?
H4A C4 H4B . . . 109.7 ?
C4 C5 H5A . . . 109.5 ?
C4 C5 H5B . . . 109.5 ?
H5A C5 H5B . . . 109.5 ?
C4 C5 H5C . . . 109.5 ?
H5A C5 H5C . . . 109.5 ?
H5B C5 H5C . . . 109.5 ?
C7 C6 H6A . . . 109.5 ?
C7 C6 H6B . . . 109.5 ?
H6A C6 H6B . . . 109.5 ?
C7 C6 H6C . . . 109.5 ?
H6A C6 H6C . . . 109.5 ?
H6B C6 H6C . . . 109.5 ?
O8 C7 C6 . . . 118.1(12) Y
O8 C7 H7A . . . 107.8 ?
C6 C7 H7A . . . 107.8 ?
O8 C7 H7B . . . 107.8 ?
C6 C7 H7B . . . 107.8 ?
H7A C7 H7B . . . 107.1 ?
C7 O8 C9 . . . 105.9(10) Y
O8 C9 C10 . . . 100.6(10) Y
O8 C9 H9A . . . 111.7 ?
C10 C9 H9A . . . 111.7 ?
O8 C9 H9B . . . 111.7 ?
C10 C9 H9B . . . 111.7 ?
H9A C9 H9B . . . 109.4 ?
C9 C10 H10A . . . 109.5 ?
C9 C10 H10B . . . 109.5 ?
H10A C10 H10B . . . 109.5 ?
C9 C10 H10C . . . 109.5 ?
H10A C10 H10C . . . 109.5 ?
H10B C10 H10C . . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O31 FE1 O11 C16 . . . . 86.2(4) Y
O32 FE1 O11 C16 . . . . -96.0(4) Y
N11 FE1 O11 C16 . . . . -4.0(4) Y
N21 FE1 O11 C16 . . . . -6.1(5) Y
O21 FE1 O11 C16 . . . . 172.3(3) Y
O33 FE1 O11 C16 . . . . -169.8(4) Y
O31 FE1 O21 C26 . . . . -89.1(3) Y
O32 FE1 O21 C26 . . . . 92.2(3) Y
N11 FE1 O21 C26 . . . . -3.4(5) Y
N21 FE1 O21 C26 . . . . 1.6(3) Y
O11 FE1 O21 C26 . . . . -177.4(3) Y
O33 FE1 O21 C26 . . . . 165.3(4) Y
N11 FE1 O32 C32 . . . . -124.0(3) Y
N21 FE1 O32 C32 . . . . 161.9(3) Y
O11 FE1 O32 C32 . . . . -54.2(3) Y
O21 FE1 O32 C32 . . . . 91.2(3) Y
O33 FE1 O32 C32 . . . . 15.6(3) Y
N11 FE1 O32 C31 . . . . 16.6(4) Y
N21 FE1 O32 C31 . . . . -57.5(4) Y
O11 FE1 O32 C31 . . . . 86.4(4) Y
O21 FE1 O32 C31 . . . . -128.2(4) Y
O33 FE1 O32 C31 . . . . 156.1(4) Y
O31 FE1 O33 C34 . . . . -18.2(5) Y
O32 FE1 O33 C34 . . . . 160.2(5) Y
N11 FE1 O33 C34 . . . . -125.8(5) Y
N21 FE1 O33 C34 . . . . 90.6(5) Y
O11 FE1 O33 C34 . . . . -105.8(5) Y
O21 FE1 O33 C34 . . . . 63.9(5) Y
O31 FE1 O33 C33 . . . . -163.5(3) Y
O32 FE1 O33 C33 . . . . 14.9(3) Y
N11 FE1 O33 C33 . . . . 88.9(4) Y
N21 FE1 O33 C33 . . . . -54.8(5) Y
O11 FE1 O33 C33 . . . . 108.9(4) Y
O21 FE1 O33 C33 . . . . -81.4(3) Y
O31 FE1 N11 C11 . . . . 95.0(4) Y
O32 FE1 N11 C11 . . . . -84.9(4) Y
N21 FE1 N11 C11 . . . . 6.1(3) Y
O11 FE1 N11 C11 . . . . -172.6(4) Y
O21 FE1 N11 C11 . . . . 11.0(5) Y
O33 FE1 N11 C11 . . . . -152.6(3) Y
O31 FE1 N11 C15 . . . . -99.9(4) Y
O32 FE1 N11 C15 . . . . 80.1(4) Y
N21 FE1 N11 C15 . . . . 171.1(4) Y
O11 FE1 N11 C15 . . . . -7.6(4) Y
O21 FE1 N11 C15 . . . . 176.0(3) Y
O33 FE1 N11 C15 . . . . 12.4(5) Y
C15 N11 C11 C12 . . . . -0.9(7) Y
FE1 N11 C11 C12 . . . . 164.2(4) Y
C15 N11 C11 C21 . . . . -176.8(4) Y
FE1 N11 C11 C21 . . . . -11.7(6) Y
N11 C11 C12 C13 . . . . -0.2(8) Y
C21 C11 C12 C13 . . . . 175.3(5) Y
C11 C12 C13 C14 . . . . 1.6(9) Y
C12 C13 C14 C15 . . . . -1.9(8) Y
C11 N11 C15 C14 . . . . 0.6(7) Y
FE1 N11 C15 C14 . . . . -163.9(4) Y
C11 N11 C15 C16 . . . . -178.1(4) Y
FE1 N11 C15 C16 . . . . 17.4(6) Y
C13 C14 C15 N11 . . . . 0.8(8) Y
C13 C14 C15 C16 . . . . 179.4(5) Y
FE1 O11 C16 C15 . . . . 12.5(5) Y
FE1 O11 C16 C17 . . . . -112.3(5) Y
N11 C15 C16 O11 . . . . -17.7(6) Y
C14 C15 C16 O11 . . . . 163.7(5) Y
N11 C15 C16 C17 . . . . 105.7(6) Y
C14 C15 C16 C17 . . . . -72.9(6) Y
O11 C16 C17 C19 . . . . -163.3(5) Y
C15 C16 C17 C19 . . . . 77.8(6) Y
O11 C16 C17 C20 . . . . 75.2(6) Y
C15 C16 C17 C20 . . . . -43.7(7) Y
O11 C16 C17 C18 . . . . -44.7(6) Y
C15 C16 C17 C18 . . . . -163.7(5) Y
O31 FE1 N21 C25 . . . . 78.6(4) Y
O32 FE1 N21 C25 . . . . -99.1(4) Y
N11 FE1 N21 C25 . . . . 169.9(4) Y
O11 FE1 N21 C25 . . . . 171.9(3) Y
O21 FE1 N21 C25 . . . . -7.1(4) Y
O33 FE1 N21 C25 . . . . -34.7(5) Y
O31 FE1 N21 C21 . . . . -90.3(4) Y
O32 FE1 N21 C21 . . . . 91.9(4) Y
N11 FE1 N21 C21 . . . . 0.9(3) Y
O11 FE1 N21 C21 . . . . 3.0(5) Y
O21 FE1 N21 C21 . . . . -176.1(4) Y
O33 FE1 N21 C21 . . . . 156.3(3) Y
C25 N21 C21 C22 . . . . 3.7(7) Y
FE1 N21 C21 C22 . . . . 172.9(4) Y
C25 N21 C21 C11 . . . . -176.4(4) Y
FE1 N21 C21 C11 . . . . -7.2(6) Y
N11 C11 C21 N21 . . . . 12.4(7) Y
C12 C11 C21 N21 . . . . -163.4(5) Y
N11 C11 C21 C22 . . . . -167.7(5) Y
C12 C11 C21 C22 . . . . 16.6(8) Y
N21 C21 C22 C23 . . . . -4.8(8) Y
C11 C21 C22 C23 . . . . 175.3(5) Y
C21 C22 C23 C24 . . . . 1.2(9) Y
C22 C23 C24 C25 . . . . 3.2(8) Y
C21 N21 C25 C24 . . . . 1.0(8) Y
FE1 N21 C25 C24 . . . . -167.6(4) Y
C21 N21 C25 C26 . . . . 180.0(4) Y
FE1 N21 C25 C26 . . . . 11.3(6) Y
C23 C24 C25 N21 . . . . -4.4(8) Y
C23 C24 C25 C26 . . . . 176.7(5) Y
FE1 O21 C26 C25 . . . . 2.9(5) Y
FE1 O21 C26 C27 . . . . -122.7(4) Y
N21 C25 C26 O21 . . . . -8.5(6) Y
C24 C25 C26 O21 . . . . 170.4(4) Y
N21 C25 C26 C27 . . . . 113.8(5) Y
C24 C25 C26 C27 . . . . -67.3(7) Y
O21 C26 C27 C28 . . . . 68.6(5) Y
C25 C26 C27 C28 . . . . -52.2(6) Y
O21 C26 C27 C29 . . . . -170.3(5) Y
C25 C26 C27 C29 . . . . 68.9(6) Y
O21 C26 C27 C30 . . . . -51.1(5) Y
C25 C26 C27 C30 . . . . -171.9(5) Y
C31 O32 C32 C33 . . . . 171.3(5) Y
FE1 O32 C32 C33 . . . . -43.6(5) Y
C34 O33 C33 C32 . . . . 167.7(5) Y
FE1 O33 C33 C32 . . . . -40.7(5) Y
O32 C32 C33 O33 . . . . 54.8(6) Y
O61 FE4 O41 C46 . . . . 94.9(4) Y
O62 FE4 O41 C46 . . . . -92.6(4) Y
N41 FE4 O41 C46 . . . . -0.3(3) Y
N51 FE4 O41 C46 . . . . 0.1(4) Y
O63 FE4 O41 C46 . . . . -167.1(4) Y
O51 FE4 O41 C46 . . . . 176.4(3) Y
O61 FE4 O51 C56 . . . . -96.9(3) Y
O62 FE4 O51 C56 . . . . 90.0(3) Y
N41 FE4 O51 C56 . . . . -4.9(4) Y
N51 FE4 O51 C56 . . . . -2.2(3) Y
O41 FE4 O51 C56 . . . . -179.9(3) Y
O63 FE4 O51 C56 . . . . 163.9(4) Y
N41 FE4 O62 C61 . . . . 15.6(4) Y
N51 FE4 O62 C61 . . . . -57.9(4) Y
O41 FE4 O62 C61 . . . . 84.4(4) Y
O63 FE4 O62 C61 . . . . 157.4(4) Y
O51 FE4 O62 C61 . . . . -127.6(4) Y
N41 FE4 O62 C62 . . . . -131.3(4) Y
N51 FE4 O62 C62 . . . . 155.2(3) Y
O41 FE4 O62 C62 . . . . -62.5(3) Y
O63 FE4 O62 C62 . . . . 10.5(3) Y
O51 FE4 O62 C62 . . . . 85.5(3) Y
O61 FE4 O63 C64 . . . . -22.6(4) Y
O62 FE4 O63 C64 . . . . 156.2(4) Y
N41 FE4 O63 C64 . . . . -129.8(4) Y
N51 FE4 O63 C64 . . . . 82.6(4) Y
O41 FE4 O63 C64 . . . . -110.4(4) Y
O51 FE4 O63 C64 . . . . 60.7(4) Y
O61 FE4 O63 C63 . . . . -159.8(3) Y
O62 FE4 O63 C63 . . . . 19.0(3) Y
N41 FE4 O63 C63 . . . . 93.0(4) Y
N51 FE4 O63 C63 . . . . -54.6(4) Y
O41 FE4 O63 C63 . . . . 112.4(3) Y
O51 FE4 O63 C63 . . . . -76.5(3) Y
O61 FE4 N41 C45 . . . . -98.9(4) Y
O62 FE4 N41 C45 . . . . 77.4(4) Y
N51 FE4 N41 C45 . . . . 169.6(4) Y
O41 FE4 N41 C45 . . . . -10.7(4) Y
O63 FE4 N41 C45 . . . . 9.2(5) Y
O51 FE4 N41 C45 . . . . 172.2(3) Y
O61 FE4 N41 C41 . . . . 96.9(4) Y
O62 FE4 N41 C41 . . . . -86.8(4) Y
N51 FE4 N41 C41 . . . . 5.4(4) Y
O41 FE4 N41 C41 . . . . -174.8(4) Y
O63 FE4 N41 C41 . . . . -154.9(3) Y
O51 FE4 N41 C41 . . . . 8.0(5) Y
C45 N41 C41 C42 . . . . -0.2(8) Y
FE4 N41 C41 C42 . . . . 164.7(4) Y
C45 N41 C41 C51 . . . . -179.0(4) Y
FE4 N41 C41 C51 . . . . -14.0(6) Y
N41 C41 C42 C43 . . . . -1.1(9) Y
C51 C41 C42 C43 . . . . 177.5(5) Y
C41 C42 C43 C44 . . . . -0.6(9) Y
C42 C43 C44 C45 . . . . 3.4(9) Y
C41 N41 C45 C44 . . . . 3.3(8) Y
FE4 N41 C45 C44 . . . . -160.7(4) Y
C41 N41 C45 C46 . . . . -176.7(4) Y
FE4 N41 C45 C46 . . . . 19.3(6) Y
C43 C44 C45 N41 . . . . -5.0(9) Y
C43 C44 C45 C46 . . . . 175.0(5) Y
FE4 O41 C46 C45 . . . . 8.8(5) Y
FE4 O41 C46 C47 . . . . -116.8(4) Y
N41 C45 C46 O41 . . . . -16.8(6) Y
C44 C45 C46 O41 . . . . 163.3(5) Y
N41 C45 C46 C47 . . . . 106.9(5) Y
C44 C45 C46 C47 . . . . -73.0(7) Y
O41 C46 C47 C50 . . . . 65.8(6) Y
C45 C46 C47 C50 . . . . -55.4(7) Y
O41 C46 C47 C48 . . . . -52.2(6) Y
C45 C46 C47 C48 . . . . -173.4(5) Y
O41 C46 C47 C49 . . . . -171.2(4) Y
C45 C46 C47 C49 . . . . 67.6(6) Y
O61 FE4 N51 C51 . . . . -89.3(4) Y
O62 FE4 N51 C51 . . . . 95.9(4) Y
N41 FE4 N51 C51 . . . . 5.0(3) Y
O41 FE4 N51 C51 . . . . 4.5(5) Y
O63 FE4 N51 C51 . . . . 163.9(3) Y
O51 FE4 N51 C51 . . . . -173.4(4) Y
O61 FE4 N51 C55 . . . . 75.7(4) Y
O62 FE4 N51 C55 . . . . -99.1(4) Y
N41 FE4 N51 C55 . . . . 169.9(4) Y
O41 FE4 N51 C55 . . . . 169.5(3) Y
O63 FE4 N51 C55 . . . . -31.1(5) Y
O51 FE4 N51 C55 . . . . -8.4(4) Y
C55 N51 C51 C52 . . . . 1.8(8) Y
FE4 N51 C51 C52 . . . . 167.1(4) Y
C55 N51 C51 C41 . . . . -178.8(4) Y
FE4 N51 C51 C41 . . . . -13.5(5) Y
N41 C41 C51 N51 . . . . 18.0(6) Y
C42 C41 C51 N51 . . . . -160.8(5) Y
N41 C41 C51 C52 . . . . -162.6(5) Y
C42 C41 C51 C52 . . . . 18.6(8) Y
N51 C51 C52 C53 . . . . -4.6(9) Y
C41 C51 C52 C53 . . . . 176.0(5) Y
C51 C52 C53 C54 . . . . 4.6(9) Y
C52 C53 C54 C55 . . . . -1.9(10) Y
C51 N51 C55 C54 . . . . 1.1(7) Y
FE4 N51 C55 C54 . . . . -163.7(4) Y
C51 N51 C55 C56 . . . . -177.4(5) Y
FE4 N51 C55 C56 . . . . 17.8(6) Y
C53 C54 C55 N51 . . . . -0.9(9) Y
C53 C54 C55 C56 . . . . 177.4(6) Y
FE4 O51 C56 C55 . . . . 10.5(5) Y
FE4 O51 C56 C57 . . . . -117.5(4) Y
N51 C55 C56 O51 . . . . -17.1(6) Y
C54 C55 C56 O51 . . . . 164.5(5) Y
N51 C55 C56 C57 . . . . 107.0(6) Y
C54 C55 C56 C57 . . . . -71.4(7) Y
O51 C56 C57 C60 . . . . -59.5(5) Y
C55 C56 C57 C60 . . . . 178.9(5) Y
O51 C56 C57 C58 . . . . -177.7(4) Y
C55 C56 C57 C58 . . . . 60.7(6) Y
O51 C56 C57 C59 . . . . 61.0(6) Y
C55 C56 C57 C59 . . . . -60.5(6) Y
C61 O62 C62 C63 . . . . 172.4(4) Y
FE4 O62 C62 C63 . . . . -37.6(5) Y
C64 O63 C63 C62 . . . . 172.0(4) Y
FE4 O63 C63 C62 . . . . -44.6(5) Y
O62 C62 C63 O63 . . . . 53.5(5) Y
C1 C2 O3 C4 . . . . 172.0(10) Y
C2 O3 C4 C5 . . . . -111.7(12) Y
C6 C7 O8 C9 . . . . 50(3) Y
C7 O8 C9 C10 . . . . 36(2) Y

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
O11 H11 O104 0.84 2.56(5) 3.023(6) 116(5) 1_655
O21 H21 O84 0.84 2.06(4) 2.682(5) 131(5) .
O31 H31D O101 0.84 2.30(4) 3.037(7) 146(6) .
O31 H31E O81 0.84 1.96(2) 2.743(5) 155(5) .
O41 H41 O74 0.84 2.06(2) 2.867(5) 160(5) 4_556
O51 H51 O94 0.84 2.02(3) 2.786(4) 151(5) 1_655
O61 H61D O3 0.84 1.825(17) 2.640(9) 163(5) 1_655
O61 H61E O93 0.84 2.297(19) 3.084(5) 156(4) 1_655

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        69.59
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.059
_vrf_PLAT731_olev23              
;
PROBLEM: Bond Calc 0.84(4), Rep 0.84000(17) ...... 9.90 su-Ra
O11 -H11 1.555 1.555 # 9
RESPONSE: The checkcif routine neglects the co-variance matrix and
the restraints employed.
These have been accounted for in our calculations.
For OH and OH2, DFIX constraints were used to maintain
distances O-H and angles H-O-H.
The isotropic factors were fixed to -1.5.
;
_vrf_PLAT415_olev23              
;
PROBLEM: Short Inter D-H..H-X H61D .. H6A .. 1.68 Ang.
RESPONSE: The Et2O is disordered over two sites with
occupancy of 0,65 and 0,35 respectively
;
_vrf_PLAT202_olev23              
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent
RESPONSE: The Et2O is disordered over two sites with
occupancy of 0,65 and 0,35 respectively. To help convergence, constraints DFIX
were use to fix distances, angles and
and all the atoms had the same Uiso.
Note that ISOR .01 restraint was used for all the oxygens from ClO4 anions.
;