# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2003

data_global
_journal_name_full               Chem.Commun.
_audit_creation_date             'Sat Nov 30 09:46:41 2002'
_audit_creation_method           'by teXsan'
_audit_update_record             ?
#------------------------------------------------------------------------------
# PROCESSING SUMMARY (IUCr Office Use Only) 
_journal_date_recd_electronic    ?
_journal_date_from_coeditor      ?
_journal_date_accepted           ?
_journal_coeditor_code           ?
#------------------------------------------------------------------------------
# SUBMISSION DETAILS 

_journal_coden_Cambridge         0182

loop_
_publ_author_name
'Masatatsu Suzuki'
'Shuhei Fujinami'
'Hideki Furutachi'
'Yonezo Maeda'
'Mizue Murayama'
'Seiji Ogo'
;
A.Shiohara
;
'Akira Uehara'
'Yoshihito Watanabe'
'Satoshi Yamazaki'

_publ_contact_author_name        'Masatatsu Suzuki'
_publ_contact_author_address     
;
Department of Chemistry, Faculty of Science, Kanazawa University, Kakuma-machi, 
Kanazawa 920-1192, Japan
;
_publ_contact_author_email       suzuki@cacheibm.s.kanazawa-u.ac.jp
_publ_contact_author_fax         ' +81-76-264-5742'
_publ_contact_author_phone       ' +81-76-264-5701 '
_publ_contact_letter             
;
ENTER TEXT OF LETTER
;
_publ_requested_category         ' CHOOSE FI FM FO CI CM CO or AD'

_publ_requested_coeditor_name    ?
#------------------------------------------------------------------------------
# TITLE AND AUTHOR LIST 

_publ_section_title              
;
Regioselective Hydroxylation of Xylyl Linker in a Diiron(III) Complex having a 
Carboxylate-Rich Ligand with H2O2
;

_publ_section_references         
;
ENTER OTHER REFERENCES
Molecular Structure Corporation, Rigaku Corporation. (2000). teXsan. 
Single Crystal Structure Analysis Software. Version 1.11.
MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.
Rigaku, 3-9-12 Akishima, Tokyo, Japan.
;

#------------------------------------------------------------------------------
data_[(Bu)4N][Fe2(xylta-O)(CH3COO)2]3H2O(1Bu4N)
_database_code_CSD               200159
#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum            'C36 H63 Fe2 N3 O16 '
_chemical_formula_moiety         
;
[(Bu)4N][Fe2(xylta-O)(CH3COO)2]3H2O (1Bu4N)
;
_chemical_formula_weight         905.60
_chemical_melting_point          ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
_cell_length_a                   15.986(5)
_cell_length_b                   17.475(3)
_cell_length_c                   15.193(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.69(2)
_cell_angle_gamma                90
_cell_volume                     4243(1)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_type   none
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku RAXIS-IV'
_diffrn_reflns_number            7749
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_theta_max         25.75
_diffrn_measured_fraction_theta_max 0.9409
_diffrn_reflns_theta_full        25.75
_diffrn_measured_fraction_theta_full 0.9409
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
#------------------------------------------------------------------------------
# REFINEMENT DATA 
_refine_special_details          
;
Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor
(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero 
for negative F. The threshold expression of F^2^ > 3.0 sigma(F^2^) is used only 
for calculating R-factor (gt).
;
_reflns_number_total             7656
_reflns_number_gt                6979
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.0611
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         6979
_refine_ls_number_parameters     514
_refine_ls_goodness_of_fit_ref   1.306
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00160|Fo|^2^]'
_refine_ls_shift/su_max          0.0008
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Fe Fe 0.346 0.844
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.27252(2) 0.06319(2) 0.16873(2) 0.01956(9) Uani 1.00 d . . .
Fe2 Fe 0.22940(2) 0.07077(2) -0.05548(2) 0.01943(9) Uani 1.00 d . . .
O1 O 0.28083(8) 0.01390(8) 0.04923(8) 0.0214(3) Uani 1.00 d . . .
O2 O 0.24559(10) 0.09139(8) 0.29102(9) 0.0289(4) Uani 1.00 d . . .
O3 O 0.1621(1) 0.05776(10) 0.3999(1) 0.0397(5) Uani 1.00 d . . .
O4 O 0.39186(9) 0.04298(8) 0.18998(9) 0.0258(4) Uani 1.00 d . . .
O5 O 0.48645(10) -0.02553(10) 0.2660(1) 0.0385(5) Uani 1.00 d . . .
O6 O 0.21039(9) 0.13183(8) -0.16409(9) 0.0278(4) Uani 1.00 d . . .
O7 O 0.2781(1) 0.20149(10) -0.2627(1) 0.0416(5) Uani 1.00 d . . .
O8 O 0.18430(9) -0.02483(9) -0.10400(10) 0.0291(4) Uani 1.00 d . . .
O9 O 0.1903(1) -0.1096(1) -0.2116(1) 0.0495(6) Uani 1.00 d . . .
O10 O 0.14592(10) 0.06155(8) 0.1451(1) 0.0292(4) Uani 1.00 d . . .
O11 O 0.12523(9) 0.09533(9) 0.00466(10) 0.0299(4) Uani 1.00 d . . .
O12 O 0.2909(1) 0.17049(8) 0.1334(1) 0.0320(4) Uani 1.00 d . . .
O13 O 0.29602(10) 0.16347(8) -0.01274(10) 0.0295(4) Uani 1.00 d . . .
N1 N 0.2621(1) -0.04821(10) 0.2302(1) 0.0229(4) Uani 1.00 d . . .
N2 N 0.3352(1) 0.03739(9) -0.1336(1) 0.0237(4) Uani 1.00 d . . .
C1 C 0.3233(1) -0.0537(1) 0.0400(1) 0.0215(5) Uani 1.00 d . . .
C2 C 0.3048(1) -0.1155(1) 0.0947(1) 0.0244(5) Uani 1.00 d . . .
C3 C 0.3474(1) -0.1844(1) 0.0830(1) 0.0304(6) Uani 1.00 d . . .
C4 C 0.4069(2) -0.1914(1) 0.0185(2) 0.0356(6) Uani 1.00 d . . .
C5 C 0.4249(1) -0.1290(1) -0.0333(1) 0.0319(6) Uani 1.00 d . . .
C6 C 0.3842(1) -0.0591(1) -0.0234(1) 0.0247(5) Uani 1.00 d . . .
C7 C 0.2394(1) -0.1085(1) 0.1637(1) 0.0267(5) Uani 1.00 d . . .
C8 C 0.1960(1) -0.0381(1) 0.2955(1) 0.0286(5) Uani 1.00 d . . .
C9 C 0.2005(1) 0.0427(1) 0.3333(1) 0.0283(5) Uani 1.00 d . . .
C10 C 0.3444(1) -0.0632(1) 0.2754(1) 0.0277(6) Uani 1.00 d . . .
C11 C 0.4144(1) -0.0128(1) 0.2415(1) 0.0264(5) Uani 1.00 d . . .
C12 C 0.4071(1) 0.0094(1) -0.0771(1) 0.0264(5) Uani 1.00 d . . .
C13 C 0.3564(1) 0.1082(1) -0.1818(1) 0.0285(5) Uani 1.00 d . . .
C14 C 0.2759(1) 0.1514(1) -0.2064(1) 0.0281(5) Uani 1.00 d . . .
C15 C 0.3035(1) -0.0226(1) -0.1953(1) 0.0289(5) Uani 1.00 d . . .
C16 C 0.2209(2) -0.0562(1) -0.1693(1) 0.0311(6) Uani 1.00 d . . .
C17 C 0.0993(1) 0.0755(1) 0.0793(1) 0.0258(5) Uani 1.00 d . . .
C18 C 0.0070(1) 0.0668(1) 0.0895(2) 0.0352(6) Uani 1.00 d . . .
C19 C 0.3101(1) 0.1970(1) 0.0586(1) 0.0265(5) Uani 1.00 d . . .
C20 C 0.3535(2) 0.2727(1) 0.0559(2) 0.0451(7) Uani 1.00 d . . .
N3 N 0.4411(1) 0.23873(10) 0.4958(1) 0.0254(4) Uani 1.00 d . . .
C21 C 0.3765(1) 0.1776(1) 0.5169(1) 0.0278(5) Uani 1.00 d . . .
C22 C 0.4098(1) 0.0985(1) 0.5363(2) 0.0327(6) Uani 1.00 d . . .
C23 C 0.3372(1) 0.0449(1) 0.5539(2) 0.0336(6) Uani 1.00 d . . .
C24 C 0.3655(2) -0.0379(1) 0.5653(2) 0.0404(7) Uani 1.00 d . . .
C25 C 0.4957(1) 0.2133(1) 0.4209(1) 0.0290(5) Uani 1.00 d . . .
C26 C 0.4503(1) 0.1916(1) 0.3361(2) 0.0368(6) Uani 1.00 d . . .
C27 C 0.5123(2) 0.1874(1) 0.2617(2) 0.0381(7) Uani 1.00 d . . .
C28 C 0.5410(2) 0.2647(2) 0.2299(2) 0.0446(7) Uani 1.00 d . . .
C29 C 0.3921(1) 0.3107(1) 0.4704(1) 0.0274(5) Uani 1.00 d . . .
C30 C 0.4429(1) 0.3762(1) 0.4341(2) 0.0354(6) Uani 1.00 d . . .
C31 C 0.3869(2) 0.4455(1) 0.4193(2) 0.0414(7) Uani 1.00 d . . .
C32 C 0.4311(2) 0.5089(2) 0.3698(2) 0.0607(9) Uani 1.00 d . . .
C33 C 0.5003(1) 0.2533(1) 0.5740(1) 0.0290(6) Uani 1.00 d . . .
C34 C 0.4614(1) 0.2891(1) 0.6548(1) 0.0298(6) Uani 1.00 d . . .
C35 C 0.5238(1) 0.2865(1) 0.7325(2) 0.0341(6) Uani 1.00 d . . .
C36 C 0.4927(2) 0.3294(2) 0.8122(2) 0.0427(7) Uani 1.00 d . . .
O14 O 0.7435(1) 0.2300(1) 0.3009(1) 0.0496(5) Uani 1.00 d . . .
O15 O 0.1774(1) 0.2102(1) 0.4528(1) 0.0424(5) Uani 1.00 d . . .
O16 O 0.7131(1) 0.20122(9) 0.6045(1) 0.0405(5) Uani 1.00 d . . .
H1 H 0.3356 -0.2274 0.1204 0.0322 Uiso 1.00 calc . . .
H2 H 0.4353 -0.2395 0.0098 0.0381 Uiso 1.00 calc . . .
H3 H 0.4665 -0.1339 -0.0777 0.0328 Uiso 1.00 calc . . .
H4 H 0.2338 -0.1569 0.1932 0.0279 Uiso 1.00 calc . . .
H5 H 0.1869 -0.0961 0.1359 0.0279 Uiso 1.00 calc . . .
H6 H 0.1417 -0.0460 0.2674 0.0313 Uiso 1.00 calc . . .
H7 H 0.2023 -0.0752 0.3416 0.0313 Uiso 1.00 calc . . .
H8 H 0.3397 -0.0550 0.3368 0.0295 Uiso 1.00 calc . . .
H9 H 0.3596 -0.1158 0.2659 0.0295 Uiso 1.00 calc . . .
H10 H 0.4529 -0.0032 -0.1134 0.0287 Uiso 1.00 calc . . .
H11 H 0.4247 0.0499 -0.0380 0.0287 Uiso 1.00 calc . . .
H12 H 0.3920 0.1404 -0.1451 0.0314 Uiso 1.00 calc . . .
H13 H 0.3862 0.0965 -0.2338 0.0314 Uiso 1.00 calc . . .
H14 H 0.2975 -0.0004 -0.2526 0.0308 Uiso 1.00 calc . . .
H15 H 0.3446 -0.0625 -0.1975 0.0308 Uiso 1.00 calc . . .
H16 H -0.0120 0.1003 0.1344 0.0388 Uiso 1.00 calc . . .
H17 H -0.0219 0.0794 0.0354 0.0388 Uiso 1.00 calc . . .
H18 H -0.0064 0.0155 0.1049 0.0388 Uiso 1.00 calc . . .
H19 H 0.4076 0.2667 0.0311 0.0502 Uiso 1.00 calc . . .
H20 H 0.3219 0.3079 0.0214 0.0502 Uiso 1.00 calc . . .
H21 H 0.3612 0.2925 0.1143 0.0502 Uiso 1.00 calc . . .
H22 H 0.3470 0.1944 0.5666 0.0294 Uiso 1.00 calc . . .
H23 H 0.3384 0.1739 0.4673 0.0294 Uiso 1.00 calc . . .
H24 H 0.4401 0.0801 0.4870 0.0358 Uiso 1.00 calc . . .
H25 H 0.4471 0.1001 0.5864 0.0358 Uiso 1.00 calc . . .
H26 H 0.3105 0.0610 0.6060 0.0360 Uiso 1.00 calc . . .
H27 H 0.2976 0.0475 0.5056 0.0360 Uiso 1.00 calc . . .
H28 H 0.3188 -0.0702 0.5765 0.0444 Uiso 1.00 calc . . .
H29 H 0.3916 -0.0554 0.5135 0.0444 Uiso 1.00 calc . . .
H30 H 0.4046 -0.0418 0.6139 0.0444 Uiso 1.00 calc . . .
H31 H 0.5336 0.2540 0.4087 0.0309 Uiso 1.00 calc . . .
H32 H 0.5275 0.1699 0.4407 0.0309 Uiso 1.00 calc . . .
H33 H 0.4225 0.1440 0.3429 0.0397 Uiso 1.00 calc . . .
H34 H 0.4088 0.2301 0.3220 0.0397 Uiso 1.00 calc . . .
H35 H 0.5607 0.1590 0.2822 0.0428 Uiso 1.00 calc . . .
H36 H 0.4876 0.1603 0.2128 0.0428 Uiso 1.00 calc . . .
H37 H 0.5683 0.2922 0.2774 0.0481 Uiso 1.00 calc . . .
H38 H 0.5796 0.2596 0.1835 0.0481 Uiso 1.00 calc . . .
H39 H 0.4942 0.2940 0.2091 0.0481 Uiso 1.00 calc . . .
H40 H 0.3506 0.2968 0.4268 0.0291 Uiso 1.00 calc . . .
H41 H 0.3647 0.3285 0.5214 0.0291 Uiso 1.00 calc . . .
H42 H 0.4875 0.3889 0.4753 0.0381 Uiso 1.00 calc . . .
H43 H 0.4671 0.3613 0.3801 0.0381 Uiso 1.00 calc . . .
H44 H 0.3382 0.4299 0.3860 0.0471 Uiso 1.00 calc . . .
H45 H 0.3700 0.4644 0.4749 0.0471 Uiso 1.00 calc . . .
H46 H 0.4794 0.5259 0.4030 0.0693 Uiso 1.00 calc . . .
H47 H 0.4486 0.4907 0.3141 0.0693 Uiso 1.00 calc . . .
H48 H 0.3946 0.5516 0.3604 0.0693 Uiso 1.00 calc . . .
H49 H 0.5246 0.2053 0.5921 0.0312 Uiso 1.00 calc . . .
H50 H 0.5441 0.2862 0.5561 0.0312 Uiso 1.00 calc . . .
H51 H 0.4460 0.3406 0.6424 0.0326 Uiso 1.00 calc . . .
H52 H 0.4118 0.2611 0.6691 0.0326 Uiso 1.00 calc . . .
H53 H 0.5336 0.2341 0.7489 0.0376 Uiso 1.00 calc . . .
H54 H 0.5754 0.3083 0.7153 0.0376 Uiso 1.00 calc . . .
H55 H 0.5321 0.3268 0.8595 0.0474 Uiso 1.00 calc . . .
H56 H 0.4834 0.3820 0.7965 0.0474 Uiso 1.00 calc . . .
H57 H 0.4407 0.3081 0.8296 0.0474 Uiso 1.00 calc . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 0.0216(2) 0.0204(2) 0.0167(2) -0.0014(1) 0.0016(1) -0.0001(1)
Fe2 0.0191(2) 0.0215(2) 0.0177(2) 0.0009(1) 0.0007(1) 0.0007(1)
O1 0.0231(7) 0.0209(7) 0.0204(7) 0.0024(5) 0.0011(5) 0.0006(5)
O2 0.0327(8) 0.0316(8) 0.0225(8) -0.0049(6) 0.0046(6) -0.0031(6)
O3 0.044(1) 0.0479(10) 0.0285(9) -0.0007(8) 0.0141(8) -0.0019(7)
O4 0.0242(7) 0.0288(7) 0.0243(7) -0.0038(6) 0.0019(6) 0.0016(6)
O5 0.0217(8) 0.0508(10) 0.0427(10) 0.0026(7) -0.0019(7) 0.0092(8)
O6 0.0276(8) 0.0321(8) 0.0237(8) 0.0039(6) -0.0001(6) 0.0043(6)
O7 0.044(1) 0.0413(9) 0.0394(10) 0.0064(7) 0.0057(8) 0.0179(8)
O8 0.0294(8) 0.0324(8) 0.0256(8) -0.0049(6) 0.0006(6) -0.0030(6)
O9 0.069(1) 0.044(1) 0.0365(10) -0.0181(9) 0.0060(9) -0.0158(8)
O10 0.0246(8) 0.0382(8) 0.0249(8) 0.0024(6) 0.0021(6) -0.0004(6)
O11 0.0262(8) 0.0370(8) 0.0267(8) 0.0067(6) 0.0032(6) 0.0020(6)
O12 0.0465(10) 0.0237(7) 0.0260(8) -0.0036(6) 0.0039(7) 0.0020(6)
O13 0.0379(9) 0.0260(7) 0.0246(8) -0.0043(6) -0.0005(6) -0.0010(6)
N1 0.0225(9) 0.0257(8) 0.0204(9) -0.0010(7) 0.0025(7) 0.0025(7)
N2 0.0241(9) 0.0267(9) 0.0203(9) 0.0021(7) 0.0022(7) 0.0027(7)
C1 0.023(1) 0.0218(9) 0.0196(10) 0.0002(7) -0.0025(8) -0.0018(8)
C2 0.028(1) 0.0230(9) 0.022(1) -0.0031(8) -0.0024(8) -0.0001(8)
C3 0.038(1) 0.0246(10) 0.028(1) 0.0020(9) -0.0012(9) 0.0031(9)
C4 0.044(1) 0.029(1) 0.033(1) 0.0116(10) 0.004(1) 0.0005(9)
C5 0.034(1) 0.036(1) 0.026(1) 0.0096(9) 0.0050(9) -0.0014(9)
C6 0.025(1) 0.028(1) 0.021(1) 0.0029(8) -0.0010(8) -0.0002(8)
C7 0.029(1) 0.0228(10) 0.029(1) -0.0047(8) 0.0004(9) 0.0014(8)
C8 0.026(1) 0.035(1) 0.025(1) -0.0036(9) 0.0069(9) 0.0040(9)
C9 0.025(1) 0.039(1) 0.021(1) -0.0010(9) 0.0007(8) 0.0016(9)
C10 0.026(1) 0.033(1) 0.024(1) -0.0003(8) 0.0008(9) 0.0056(8)
C11 0.025(1) 0.033(1) 0.021(1) -0.0008(8) 0.0012(8) -0.0006(9)
C12 0.0214(10) 0.033(1) 0.025(1) 0.0028(8) 0.0032(8) 0.0036(9)
C13 0.027(1) 0.032(1) 0.027(1) -0.0004(8) 0.0058(9) 0.0066(9)
C14 0.035(1) 0.026(1) 0.023(1) 0.0026(9) 0.0005(9) 0.0017(8)
C15 0.036(1) 0.032(1) 0.019(1) 0.0044(9) 0.0023(9) -0.0024(8)
C16 0.041(1) 0.030(1) 0.022(1) -0.0016(9) -0.0024(10) 0.0011(9)
C17 0.023(1) 0.0236(9) 0.030(1) 0.0030(8) 0.0013(9) -0.0056(8)
C18 0.023(1) 0.041(1) 0.041(1) 0.0018(9) 0.0046(10) -0.006(1)
C19 0.027(1) 0.0233(10) 0.029(1) 0.0003(8) -0.0008(9) 0.0011(9)
C20 0.065(2) 0.032(1) 0.038(1) -0.018(1) 0.000(1) 0.003(1)
N3 0.0199(8) 0.0310(9) 0.0254(9) 0.0005(7) 0.0015(7) -0.0047(7)
C21 0.0204(10) 0.036(1) 0.027(1) -0.0015(8) 0.0010(8) -0.0022(9)
C22 0.026(1) 0.037(1) 0.035(1) 0.0026(9) 0.0026(9) 0.0024(10)
C23 0.030(1) 0.037(1) 0.034(1) 0.0004(9) 0.0024(10) 0.001(1)
C24 0.039(1) 0.039(1) 0.043(1) 0.001(1) 0.004(1) 0.005(1)
C25 0.023(1) 0.033(1) 0.031(1) 0.0006(8) 0.0061(9) -0.0061(9)
C26 0.033(1) 0.044(1) 0.033(1) -0.0082(10) 0.0055(10) -0.012(1)
C27 0.046(1) 0.037(1) 0.031(1) -0.010(1) 0.011(1) -0.009(1)
C28 0.055(2) 0.045(1) 0.033(1) -0.009(1) -0.002(1) 0.004(1)
C29 0.024(1) 0.033(1) 0.025(1) 0.0028(8) -0.0010(8) -0.0041(9)
C30 0.035(1) 0.032(1) 0.039(1) -0.0012(9) 0.002(1) -0.004(1)
C31 0.050(2) 0.034(1) 0.040(1) 0.004(1) 0.001(1) -0.005(1)
C32 0.083(2) 0.037(1) 0.062(2) -0.010(1) -0.003(2) 0.006(1)
C33 0.022(1) 0.038(1) 0.027(1) 0.0031(8) -0.0023(9) -0.0039(9)
C34 0.026(1) 0.039(1) 0.024(1) 0.0030(9) -0.0002(9) -0.0036(9)
C35 0.030(1) 0.043(1) 0.030(1) 0.0066(9) -0.0025(9) -0.0039(10)
C36 0.045(1) 0.055(2) 0.028(1) 0.013(1) -0.006(1) -0.008(1)
O14 0.060(1) 0.0456(10) 0.044(1) 0.0039(9) 0.0069(9) 0.0105(9)
O15 0.0324(9) 0.054(1) 0.0409(10) 0.0112(8) -0.0028(7) -0.0071(8)
O16 0.047(1) 0.0342(8) 0.0401(10) -0.0052(7) 0.0036(8) 0.0018(7)

#------------------------------------------------------------------------------
_computing_data_collection       .
_computing_cell_refinement       .
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_structure_solution    SHELXS86
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
FE1 O1 2.017(1) . . yes
FE1 O2 1.982(2) . . yes
FE1 O4 1.958(2) . . yes
FE1 O10 2.045(2) . . yes
FE1 O12 1.975(1) . . yes
FE1 N1 2.168(2) . . yes
FE2 O1 2.029(1) . . yes
FE2 O6 1.981(1) . . yes
FE2 O8 1.955(2) . . yes
FE2 O11 1.970(2) . . yes
FE2 O13 2.035(2) . . yes
FE2 N2 2.174(2) . . yes
O1 C1 1.372(2) . . yes
O2 C9 1.298(3) . . yes
O3 C9 1.227(3) . . yes
O4 C11 1.294(3) . . yes
O5 C11 1.221(3) . . yes
O6 C14 1.291(3) . . yes
O7 C14 1.225(3) . . yes
O8 C16 1.290(3) . . yes
O9 C16 1.227(3) . . yes
O10 C17 1.253(3) . . yes
O11 C17 1.267(3) . . yes
O12 C19 1.272(3) . . yes
O13 C19 1.247(3) . . yes
N1 C7 1.497(3) . . yes
N1 C8 1.481(3) . . yes
N1 C10 1.490(3) . . yes
N2 C12 1.496(3) . . yes
N2 C13 1.483(3) . . yes
N2 C15 1.486(3) . . yes
C1 C2 1.399(3) . . yes
C1 C6 1.393(3) . . yes
C2 C3 1.397(3) . . yes
C2 C7 1.506(3) . . yes
C3 C4 1.391(3) . . yes
C4 C5 1.381(3) . . yes
C5 C6 1.395(3) . . yes
C6 C12 1.501(3) . . yes
C8 C9 1.525(3) . . yes
C10 C11 1.525(3) . . yes
C13 C14 1.528(3) . . yes
C15 C16 1.509(3) . . yes
C17 C18 1.497(3) . . yes
C19 C20 1.496(3) . . yes
N3 C21 1.526(3) . . yes
N3 C25 1.522(3) . . yes
N3 C29 1.524(3) . . yes
N3 C33 1.518(3) . . yes
C21 C22 1.509(3) . . yes
C22 C23 1.520(3) . . yes
C23 C24 1.523(3) . . yes
C25 C26 1.508(3) . . yes
C26 C27 1.528(3) . . yes
C27 C28 1.510(3) . . yes
C29 C30 1.518(3) . . yes
C30 C31 1.518(3) . . yes
C31 C32 1.524(4) . . yes
C33 C34 1.527(3) . . yes
C34 C35 1.523(3) . . yes
C35 C36 1.521(3) . . yes
#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 FE1 O2 166.36(6) . . . yes
O1 FE1 O4 88.95(6) . . . yes
O1 FE1 O10 85.81(6) . . . yes
O1 FE1 O12 98.43(6) . . . yes
O1 FE1 N1 90.70(6) . . . yes
O2 FE1 O4 97.34(6) . . . yes
O2 FE1 O10 85.82(6) . . . yes
O2 FE1 O12 93.26(6) . . . yes
O2 FE1 N1 78.34(6) . . . yes
O4 FE1 O10 168.80(6) . . . yes
O4 FE1 O12 93.65(6) . . . yes
O4 FE1 N1 81.61(6) . . . yes
O10 FE1 O12 96.90(6) . . . yes
O10 FE1 N1 88.55(6) . . . yes
O12 FE1 N1 169.67(6) . . . yes
O1 FE2 O6 164.92(6) . . . yes
O1 FE2 O8 90.77(6) . . . yes
O1 FE2 O11 94.10(6) . . . yes
O1 FE2 O13 86.76(6) . . . yes
O1 FE2 N2 89.58(6) . . . yes
O6 FE2 O8 95.76(6) . . . yes
O6 FE2 O11 99.09(6) . . . yes
O6 FE2 O13 84.43(6) . . . yes
O6 FE2 N2 78.04(6) . . . yes
O8 FE2 O11 93.08(6) . . . yes
O8 FE2 O13 169.86(6) . . . yes
O8 FE2 N2 81.33(6) . . . yes
O11 FE2 O13 96.90(7) . . . yes
O11 FE2 N2 173.36(6) . . . yes
O13 FE2 N2 88.82(7) . . . yes
FE1 O1 FE2 117.43(6) . . . yes
FE1 O1 C1 120.4(1) . . . yes
FE2 O1 C1 122.1(1) . . . yes
FE1 O2 C9 116.1(1) . . . yes
FE1 O4 C11 119.2(1) . . . yes
FE2 O6 C14 116.8(1) . . . yes
FE2 O8 C16 118.9(1) . . . yes
FE1 O10 C17 134.4(1) . . . yes
FE2 O11 C17 131.2(1) . . . yes
FE1 O12 C19 129.0(1) . . . yes
FE2 O13 C19 136.9(1) . . . yes
FE1 N1 C7 111.2(1) . . . yes
FE1 N1 C8 104.3(1) . . . yes
FE1 N1 C10 106.1(1) . . . yes
C7 N1 C8 111.9(2) . . . yes
C7 N1 C10 112.4(2) . . . yes
C8 N1 C10 110.4(2) . . . yes
FE2 N2 C12 111.9(1) . . . yes
FE2 N2 C13 103.8(1) . . . yes
FE2 N2 C15 106.1(1) . . . yes
C12 N2 C13 111.9(2) . . . yes
C12 N2 C15 111.9(2) . . . yes
C13 N2 C15 110.8(2) . . . yes
O1 C1 C2 119.3(2) . . . yes
O1 C1 C6 119.1(2) . . . yes
C2 C1 C6 121.5(2) . . . yes
C1 C2 C3 118.5(2) . . . yes
C1 C2 C7 121.0(2) . . . yes
C3 C2 C7 120.6(2) . . . yes
C2 C3 C4 120.8(2) . . . yes
C3 C4 C5 119.4(2) . . . yes
C4 C5 C6 121.6(2) . . . yes
C1 C6 C5 118.2(2) . . . yes
C1 C6 C12 120.6(2) . . . yes
C5 C6 C12 121.1(2) . . . yes
N1 C7 C2 111.5(2) . . . yes
N1 C8 C9 109.7(2) . . . yes
O2 C9 O3 124.5(2) . . . yes
O2 C9 C8 116.2(2) . . . yes
O3 C9 C8 119.3(2) . . . yes
N1 C10 C11 112.9(2) . . . yes
O4 C11 O5 124.5(2) . . . yes
O4 C11 C10 116.4(2) . . . yes
O5 C11 C10 119.1(2) . . . yes
N2 C12 C6 112.1(2) . . . yes
N2 C13 C14 109.3(2) . . . yes
O6 C14 O7 125.2(2) . . . yes
O6 C14 C13 115.9(2) . . . yes
O7 C14 C13 118.9(2) . . . yes
N2 C15 C16 113.2(2) . . . yes
O8 C16 O9 123.0(2) . . . yes
O8 C16 C15 117.1(2) . . . yes
O9 C16 C15 119.9(2) . . . yes
O10 C17 O11 124.4(2) . . . yes
O10 C17 C18 117.5(2) . . . yes
O11 C17 C18 118.1(2) . . . yes
O12 C19 O13 124.4(2) . . . yes
O12 C19 C20 118.1(2) . . . yes
O13 C19 C20 117.6(2) . . . yes
C21 N3 C25 111.1(2) . . . yes
C21 N3 C29 106.5(2) . . . yes
C21 N3 C33 111.3(2) . . . yes
C25 N3 C29 110.7(2) . . . yes
C25 N3 C33 106.0(2) . . . yes
C29 N3 C33 111.3(2) . . . yes
N3 C21 C22 116.5(2) . . . yes
C21 C22 C23 109.5(2) . . . yes
C22 C23 C24 112.3(2) . . . yes
N3 C25 C26 116.1(2) . . . yes
C25 C26 C27 109.7(2) . . . yes
C26 C27 C28 113.8(2) . . . yes
N3 C29 C30 116.0(2) . . . yes
C29 C30 C31 109.6(2) . . . yes
C30 C31 C32 111.9(2) . . . yes
N3 C33 C34 116.0(2) . . . yes
C33 C34 C35 109.8(2) . . . yes
C34 C35 C36 112.4(2) . . . yes
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O2 O14 3.125(2) . 4_455 ?
O2 O15 3.420(2) . . ?
O3 O15 2.791(3) . . ?
O3 C31 3.484(3) . 2_546 ?
O4 C27 3.338(3) . . ?
O4 C26 3.525(3) . . ?
O5 C13 3.198(3) . 3_655 ?
O5 C12 3.390(3) . 3_655 ?
O5 N2 3.544(3) . 3_655 ?
O6 C36 3.553(3) . 4_454 ?
O6 C3 3.571(3) . 2_555 ?
O7 O16 2.813(2) . 4_454 ?
O7 C34 3.566(3) . 1_554 ?
O8 C18 3.158(3) . 3_555 ?
O9 O14 2.733(3) . 3_655 ?
O9 C20 3.227(3) . 2_545 ?
O9 C31 3.490(3) . 2_545 ?
O12 O14 3.192(2) . 4_455 ?
O14 O15 2.771(3) . 4_555 ?
O14 C28 3.436(4) . . ?
O14 C29 3.524(3) . 4_555 ?
O15 O16 2.821(3) . 4_455 ?
O15 C25 3.221(3) . 4_455 ?
O15 C21 3.350(3) . . ?
O15 C9 3.470(3) . . ?
O15 C33 3.481(3) . 4_455 ?
O16 C10 3.177(3) . 3_656 ?
O16 C8 3.523(3) . 3_656 ?
O16 C33 3.538(3) . . ?
O16 C29 3.568(3) . 4_555 ?
C18 C18 3.587(5) . 3_555 ?
#------------------------------------------------------------------------------
#------------------------------------------------------------------------------

#------------------------------------------------------------------------------
data_(2)
_database_code_CSD               200160

_audit_creation_date             'Thu May 25 20:45:56 2000'
_audit_creation_method           'by teXsan'
_audit_update_record             ?

#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum            'C75 H83 Cl4 Fe4 N13 O27 '
_chemical_formula_moiety         
;
[Fe4(pyxyl)(CH3COO)4(O)2](ClO4)4 CH3CN CH3OH
;
_chemical_formula_weight         1963.75
_chemical_melting_point          ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pnma
_symmetry_Int_Tables_number      62
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
_cell_length_a                   24.961(2)
_cell_length_b                   28.608(3)
_cell_length_c                   12.617(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9009(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            brown-green
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_type   none
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  Rigaku/RAXIS-IV
_diffrn_reflns_number            7864
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_theta_max         25.72
_diffrn_measured_fraction_theta_max 0.8806
_diffrn_reflns_theta_full        25.72
_diffrn_measured_fraction_theta_full 0.8806
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       15
#------------------------------------------------------------------------------
# REFINEMENT DATA 
_refine_special_details          
;
Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor
(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero 
for negative F. The threshold expression of F^2^ > 3.0 sigma(F^2^) is used only 
for calculating R-factor (gt).
;
_reflns_number_total             7733
_reflns_number_gt                6628
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1061
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         6628
_refine_ls_number_parameters     595
_refine_ls_goodness_of_fit_ref   1.906
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00230|Fo|^2^]'
_refine_ls_shift/su_max          0.0029
_refine_diff_density_max         1.05
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_extinction_coef       0.0043(5)
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Fe Fe 0.346 0.844
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.24356(2) 0.42366(2) 0.66850(5) 0.0297(2) Uani 1.00 d . . .
Fe2 Fe 0.11901(2) 0.41803(2) 0.65594(5) 0.0301(2) Uani 1.00 d . . .
O1 O 0.1829(1) 0.39036(9) 0.6766(2) 0.0318(7) Uani 1.00 d . . .
O2 O 0.2294(1) 0.44098(9) 0.5114(2) 0.0352(7) Uani 1.00 d . . .
O3 O 0.1392(1) 0.44532(9) 0.5136(2) 0.0370(8) Uani 1.00 d . . .
O4 O 0.2194(1) 0.48708(9) 0.7244(2) 0.0347(7) Uani 1.00 d . . .
O5 O 0.1302(1) 0.47758(9) 0.7406(2) 0.0375(8) Uani 1.00 d . . .
N1 N 0.2985(1) 0.3621(1) 0.6488(3) 0.0317(9) Uani 1.00 d . . .
N2 N 0.3206(1) 0.4553(1) 0.6328(3) 0.0330(9) Uani 1.00 d . . .
N3 N 0.2711(1) 0.4069(1) 0.8277(3) 0.0336(9) Uani 1.00 d . . .
N4 N 0.0813(1) 0.3567(1) 0.5798(3) 0.0326(9) Uani 1.00 d . . .
N5 N 0.0379(1) 0.4438(1) 0.6204(3) 0.0338(9) Uani 1.00 d . . .
N6 N 0.0787(1) 0.3870(1) 0.7882(3) 0.0322(9) Uani 1.00 d . . .
C1 C 0.3553(2) 0.3762(2) 0.6549(4) 0.040(1) Uani 1.00 d . . .
C2 C 0.3640(2) 0.4269(1) 0.6269(4) 0.036(1) Uani 1.00 d . . .
C3 C 0.4147(2) 0.4442(2) 0.6037(5) 0.057(2) Uani 1.00 d . . .
C4 C 0.4206(2) 0.4925(2) 0.5876(5) 0.067(2) Uani 1.00 d . . .
C5 C 0.3766(2) 0.5210(2) 0.5913(4) 0.051(1) Uani 1.00 d . . .
C6 C 0.3276(2) 0.5015(1) 0.6129(4) 0.036(1) Uani 1.00 d . . .
C7 C 0.2840(2) 0.3323(1) 0.7417(4) 0.038(1) Uani 1.00 d . . .
C8 C 0.2864(2) 0.3615(2) 0.8408(3) 0.040(1) Uani 1.00 d . . .
C9 C 0.3048(2) 0.3452(2) 0.9366(4) 0.052(1) Uani 1.00 d . . .
C10 C 0.3080(2) 0.3756(2) 1.0215(4) 0.064(2) Uani 1.00 d . . .
C11 C 0.2914(2) 0.4213(2) 1.0097(4) 0.051(1) Uani 1.00 d . . .
C12 C 0.2733(2) 0.4351(1) 0.9124(4) 0.042(1) Uani 1.00 d . . .
C13 C 0.2853(2) 0.3387(1) 0.5450(4) 0.036(1) Uani 1.00 d . . .
C14 C 0.3137(2) 0.2926(1) 0.5224(3) 0.034(1) Uani 1.00 d . . .
C15 C 0.3608(2) 0.2920(1) 0.4623(3) 0.037(1) Uani 1.00 d . . .
C16 C 0.3852(3) 0.2500 0.4348(5) 0.043(2) Uani 1.00 d S . .
C17 C 0.2905(2) 0.2500 0.5514(5) 0.033(1) Uani 1.00 d S . .
C18 C 0.0283(2) 0.3687(2) 0.5318(4) 0.051(1) Uani 1.00 d . . .
C19 C 0.0045(2) 0.4128(1) 0.5762(3) 0.035(1) Uani 1.00 d . . .
C20 C -0.0498(2) 0.4219(1) 0.5620(4) 0.045(1) Uani 1.00 d . . .
C21 C -0.0694(2) 0.4646(2) 0.5934(5) 0.052(1) Uani 1.00 d . . .
C22 C -0.0349(2) 0.4975(2) 0.6375(4) 0.051(1) Uani 1.00 d . . .
C23 C 0.0178(2) 0.4853(1) 0.6508(4) 0.042(1) Uani 1.00 d . . .
C24 C 0.0757(2) 0.3220(1) 0.6668(3) 0.040(1) Uani 1.00 d . . .
C25 C 0.0579(2) 0.3443(1) 0.7689(3) 0.036(1) Uani 1.00 d . . .
C26 C 0.0267(2) 0.3216(2) 0.8431(4) 0.047(1) Uani 1.00 d . . .
C27 C 0.0169(2) 0.3433(2) 0.9402(4) 0.048(1) Uani 1.00 d . . .
C28 C 0.0389(2) 0.3866(2) 0.9596(4) 0.048(1) Uani 1.00 d . . .
C29 C 0.0691(2) 0.4075(1) 0.8813(4) 0.041(1) Uani 1.00 d . . .
C30 C 0.1179(2) 0.3376(1) 0.4962(3) 0.036(1) Uani 1.00 d . . .
C31 C 0.1010(2) 0.2921(1) 0.4439(3) 0.034(1) Uani 1.00 d . . .
C32 C 0.0707(2) 0.2921(1) 0.3517(3) 0.039(1) Uani 1.00 d . . .
C33 C 0.0560(3) 0.2500 0.3058(5) 0.046(2) Uani 1.00 d S . .
C34 C 0.1167(2) 0.2500 0.4886(5) 0.033(1) Uani 1.00 d S . .
C35 C 0.1841(2) 0.4427(1) 0.4665(3) 0.034(1) Uani 1.00 d . . .
C36 C 0.1827(2) 0.4416(2) 0.3473(4) 0.050(1) Uani 1.00 d . . .
C37 C 0.1727(2) 0.4998(1) 0.7566(3) 0.031(1) Uani 1.00 d . . .
C38 C 0.1691(2) 0.5450(2) 0.8169(4) 0.044(1) Uani 1.00 d . . .
Cl1 Cl 0.02827(7) 0.61299(6) 0.7757(1) 0.0849(5) Uani 1.00 d . . .
Cl2 Cl -0.08030(9) 0.23745(7) 0.6784(2) 0.0505(8) Uani 0.50 d P . .
Cl3 Cl 0.67588(7) 0.2500 0.6562(2) 0.0634(6) Uani 1.00 d S . .
O6 O 0.0311(2) 0.6587(2) 0.8139(4) 0.120(2) Uani 1.00 d . . .
O7 O 0.0600(3) 0.6050(2) 0.6836(4) 0.131(2) Uani 1.00 d . . .
O8 O 0.0451(3) 0.5829(3) 0.8563(4) 0.210(3) Uani 1.00 d . . .
O9 O -0.0266(2) 0.6038(2) 0.7516(5) 0.100(2) Uani 1.00 d . . .
O10 O -0.1272(2) 0.2500 0.6227(6) 0.082(2) Uani 1.00 d S . .
O11 O -0.0831(3) 0.2500 0.7896(5) 0.088(2) Uani 1.00 d S . .
O12 O -0.0323(2) 0.2500 0.6358(6) 0.087(2) Uani 1.00 d S . .
O13 O -0.0769(3) 0.1877(2) 0.6645(7) 0.069(3) Uani 0.50 d P . .
O14 O 0.6833(2) 0.2500 0.7674(4) 0.055(1) Uani 1.00 d S . .
O15 O 0.7240(3) 0.2500 0.6034(6) 0.116(3) Uani 1.00 d S . .
O16 O 0.6262(4) 0.2500 0.6245(8) 0.201(6) Uani 1.00 d S . .
O17 O 0.6699(4) 0.1952(3) 0.6362(7) 0.077(3) Uani 0.50 d P . .
N7 N 0.327(1) 0.2500 0.130(2) 0.153(10) Uiso 0.50 d SP . .
N8 N 0.7555(6) 0.1613(5) 0.227(1) 0.043(3) Uiso 0.25 d P . .
C39 C 0.3704(7) 0.2500 0.131(1) 0.057(4) Uiso 0.50 d SP . .
C40 C 0.4194(10) 0.2500 0.125(2) 0.099(6) Uiso 0.50 d SP . .
C41 C 0.739(1) 0.191(1) 0.211(2) 0.083(7) Uiso 0.25 d P . .
C42 C 0.729(1) 0.2500 0.212(3) 0.14(1) Uiso 0.50 d SP . .
C43 C 0.1847(9) 0.1173(8) 0.123(2) 0.058(5) Uiso 0.25 d P . .
C44 C 0.1405(9) 0.1724(7) 0.110(2) 0.062(5) Uiso 0.25 d P . .
O18 O 0.1680(5) 0.1443(4) 0.057(1) 0.116(4) Uiso 0.50 d P . .
H1 H 0.3676 0.3711 0.7251 0.0485 Uiso 1.00 calc . . .
H2 H 0.3753 0.3575 0.6072 0.0485 Uiso 1.00 calc . . .
H3 H 0.4446 0.4238 0.5988 0.0686 Uiso 1.00 calc . . .
H4 H 0.4551 0.5053 0.5741 0.0808 Uiso 1.00 calc . . .
H5 H 0.3800 0.5536 0.5792 0.0612 Uiso 1.00 calc . . .
H6 H 0.2971 0.5213 0.6140 0.0431 Uiso 1.00 calc . . .
H7 H 0.2487 0.3205 0.7327 0.0452 Uiso 1.00 calc . . .
H8 H 0.3084 0.3070 0.7472 0.0452 Uiso 1.00 calc . . .
H9 H 0.3152 0.3134 0.9444 0.0628 Uiso 1.00 calc . . .
H10 H 0.3216 0.3651 1.0877 0.0772 Uiso 1.00 calc . . .
H11 H 0.2925 0.4426 1.0675 0.0616 Uiso 1.00 calc . . .
H12 H 0.2617 0.4665 0.9042 0.0507 Uiso 1.00 calc . . .
H13 H 0.2479 0.3329 0.5441 0.0435 Uiso 1.00 calc . . .
H14 H 0.2943 0.3599 0.4897 0.0435 Uiso 1.00 calc . . .
H15 H 0.3763 0.3206 0.4399 0.0449 Uiso 1.00 calc . . .
H16 H 0.0329 0.3725 0.4576 0.0611 Uiso 1.00 calc . . .
H17 H 0.0042 0.3436 0.5448 0.0611 Uiso 1.00 calc . . .
H18 H -0.0728 0.3991 0.5314 0.0538 Uiso 1.00 calc . . .
H19 H -0.1063 0.4717 0.5849 0.0620 Uiso 1.00 calc . . .
H20 H -0.0475 0.5275 0.6578 0.0610 Uiso 1.00 calc . . .
H21 H 0.0413 0.5073 0.6830 0.0504 Uiso 1.00 calc . . .
H22 H 0.0500 0.2992 0.6464 0.0474 Uiso 1.00 calc . . .
H23 H 0.1094 0.3073 0.6779 0.0474 Uiso 1.00 calc . . .
H24 H 0.0121 0.2917 0.8282 0.0560 Uiso 1.00 calc . . .
H25 H -0.0047 0.3284 0.9922 0.0570 Uiso 1.00 calc . . .
H26 H 0.0334 0.4018 1.0257 0.0581 Uiso 1.00 calc . . .
H27 H 0.0836 0.4377 0.8940 0.0498 Uiso 1.00 calc . . .
H28 H 0.1210 0.3605 0.4421 0.0435 Uiso 1.00 calc . . .
H29 H 0.1519 0.3326 0.5279 0.0435 Uiso 1.00 calc . . .
H30 H 0.0600 0.3208 0.3203 0.0466 Uiso 1.00 calc . . .
H31 H 0.1466 0.4424 0.3238 0.0596 Uiso 1.00 calc . . .
H32 H 0.2014 0.4679 0.3200 0.0596 Uiso 1.00 calc . . .
H33 H 0.1993 0.4137 0.3228 0.0596 Uiso 1.00 calc . . .
H34 H 0.2039 0.5581 0.8243 0.0531 Uiso 1.00 calc . . .
H35 H 0.1468 0.5662 0.7795 0.0531 Uiso 1.00 calc . . .
H36 H 0.1544 0.5393 0.8851 0.0531 Uiso 1.00 calc . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 0.0275(3) 0.0273(3) 0.0344(3) 0.0006(2) 0.0001(2) -0.0019(2)
Fe2 0.0278(3) 0.0265(3) 0.0360(4) -0.0008(2) -0.0002(2) -0.0014(2)
O1 0.034(2) 0.023(1) 0.038(2) -0.0005(10) -0.001(1) -0.001(1)
O2 0.033(1) 0.038(1) 0.035(2) -0.003(1) 0.001(1) 0.000(1)
O3 0.033(1) 0.035(1) 0.043(2) 0.000(1) 0.000(1) 0.005(1)
O4 0.030(1) 0.031(1) 0.043(2) 0.000(1) 0.000(1) -0.002(1)
O5 0.029(1) 0.036(1) 0.048(2) 0.000(1) 0.000(1) -0.009(1)
N1 0.029(2) 0.030(2) 0.036(2) 0.001(1) -0.001(1) -0.003(1)
N2 0.032(2) 0.033(2) 0.033(2) -0.004(1) 0.000(1) -0.003(1)
N3 0.030(2) 0.034(2) 0.037(2) 0.001(1) -0.002(1) -0.003(1)
N4 0.032(2) 0.029(2) 0.037(2) 0.001(1) -0.002(1) -0.001(1)
N5 0.029(2) 0.034(2) 0.039(2) 0.003(1) -0.001(2) 0.000(1)
N6 0.029(2) 0.031(2) 0.037(2) -0.001(1) 0.001(1) -0.004(1)
C1 0.030(2) 0.042(2) 0.050(3) 0.004(2) 0.001(2) -0.008(2)
C2 0.032(2) 0.044(2) 0.033(2) 0.000(2) 0.002(2) -0.006(2)
C3 0.039(3) 0.060(3) 0.072(4) 0.001(2) 0.009(3) 0.003(3)
C4 0.043(3) 0.063(3) 0.096(5) -0.017(2) 0.016(3) 0.012(3)
C5 0.053(3) 0.045(3) 0.055(3) -0.015(2) 0.013(2) 0.006(2)
C6 0.038(2) 0.038(2) 0.032(2) -0.006(2) 0.003(2) 0.001(2)
C7 0.039(2) 0.033(2) 0.041(2) 0.008(2) -0.003(2) 0.000(2)
C8 0.037(2) 0.046(2) 0.036(2) 0.013(2) -0.001(2) 0.002(2)
C9 0.064(3) 0.052(3) 0.041(3) 0.019(2) -0.005(2) 0.002(2)
C10 0.074(4) 0.077(3) 0.043(3) 0.028(3) -0.012(3) 0.002(3)
C11 0.059(3) 0.057(3) 0.038(3) 0.012(2) -0.008(2) -0.012(2)
C12 0.042(2) 0.039(2) 0.045(3) 0.003(2) -0.005(2) -0.009(2)
C13 0.032(2) 0.034(2) 0.042(2) 0.003(2) 0.001(2) -0.002(2)
C14 0.034(2) 0.035(2) 0.034(2) 0.000(2) 0.004(2) 0.000(2)
C15 0.040(2) 0.034(2) 0.038(2) -0.004(2) 0.006(2) 0.002(2)
C16 0.039(3) 0.048(3) 0.040(4) 0.0000 0.012(3) 0.0000
C17 0.034(3) 0.034(3) 0.030(3) 0.0000 0.000(2) 0.0000
C18 0.039(2) 0.050(2) 0.064(3) 0.010(2) -0.018(2) -0.015(2)
C19 0.036(2) 0.032(2) 0.038(2) 0.001(2) -0.001(2) 0.003(2)
C20 0.035(2) 0.045(2) 0.054(3) 0.000(2) -0.007(2) 0.000(2)
C21 0.034(2) 0.046(2) 0.075(4) 0.008(2) -0.008(2) 0.000(2)
C22 0.040(3) 0.041(2) 0.071(3) 0.012(2) -0.001(2) -0.002(2)
C23 0.035(2) 0.038(2) 0.053(3) 0.001(2) -0.001(2) -0.001(2)
C24 0.051(3) 0.026(2) 0.041(2) -0.003(2) 0.008(2) -0.003(2)
C25 0.037(2) 0.030(2) 0.041(2) -0.002(2) 0.004(2) -0.002(2)
C26 0.052(3) 0.040(2) 0.048(3) -0.007(2) 0.014(2) -0.003(2)
C27 0.045(3) 0.051(2) 0.046(3) -0.005(2) 0.011(2) 0.000(2)
C28 0.054(3) 0.054(3) 0.037(3) -0.005(2) 0.009(2) -0.004(2)
C29 0.044(2) 0.044(2) 0.036(2) -0.007(2) 0.001(2) -0.008(2)
C30 0.042(2) 0.031(2) 0.036(2) -0.005(2) 0.004(2) -0.001(2)
C31 0.037(2) 0.035(2) 0.031(2) 0.000(2) 0.005(2) 0.001(2)
C32 0.048(3) 0.038(2) 0.030(2) 0.004(2) -0.002(2) 0.000(2)
C33 0.059(4) 0.041(3) 0.038(4) 0.0000 -0.010(3) 0.0000
C34 0.031(3) 0.039(3) 0.029(3) 0.0000 0.008(2) 0.0000
C35 0.036(2) 0.026(2) 0.039(2) -0.004(1) -0.001(2) 0.002(2)
C36 0.049(3) 0.066(3) 0.034(3) -0.014(2) -0.002(2) 0.006(2)
C37 0.033(2) 0.023(2) 0.039(2) 0.002(1) -0.001(2) 0.001(2)
C38 0.034(2) 0.044(2) 0.055(3) 0.003(2) 0.003(2) -0.013(2)
Cl1 0.098(1) 0.121(1) 0.0360(7) 0.0632(10) -0.0028(7) -0.0013(7)
Cl2 0.0318(10) 0.056(2) 0.064(1) 0.0027(8) 0.0069(10) -0.0005(9)
Cl3 0.0412(10) 0.101(2) 0.047(1) 0.0000 -0.0040(8) 0.0000
O6 0.078(3) 0.190(5) 0.091(3) -0.025(3) 0.003(3) -0.082(4)
O7 0.195(6) 0.152(5) 0.046(3) 0.073(5) 0.045(3) 0.019(3)
O8 0.171(5) 0.392(9) 0.068(3) 0.219(5) 0.060(3) 0.104(4)
O9 0.121(4) 0.066(3) 0.114(4) 0.017(3) -0.039(3) -0.002(3)
O10 0.050(3) 0.094(4) 0.101(5) 0.0000 -0.010(3) 0.0000
O11 0.075(4) 0.124(5) 0.065(4) 0.0000 0.011(3) 0.0000
O12 0.051(3) 0.109(5) 0.102(5) 0.0000 0.021(3) 0.0000
O13 0.061(5) 0.046(4) 0.101(7) -0.003(3) -0.006(4) 0.003(4)
O14 0.052(3) 0.070(3) 0.042(3) 0.0000 -0.008(2) 0.0000
O15 0.077(5) 0.187(8) 0.083(5) 0.0000 0.032(4) 0.0000
O16 0.075(6) 0.42(2) 0.105(7) 0.0000 -0.038(5) 0.0000
O17 0.100(6) 0.062(5) 0.070(5) -0.019(4) -0.012(5) -0.012(4)

#------------------------------------------------------------------------------
_computing_data_collection       .
_computing_cell_refinement       .
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS86
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
FE1 O1 1.791(3) . . yes
FE1 O2 2.073(3) . . yes
FE1 O4 2.038(3) . . yes
FE1 N1 2.246(3) . . yes
FE1 N2 2.173(3) . . yes
FE1 N3 2.177(4) . . yes
FE2 O1 1.800(3) . . yes
FE2 O3 2.022(3) . . yes
FE2 O5 2.030(3) . . yes
FE2 N4 2.211(3) . . yes
FE2 N5 2.200(3) . . yes
FE2 N6 2.141(3) . . yes
O2 C35 1.266(5) . . yes
O3 C35 1.271(5) . . yes
O4 C37 1.285(5) . . yes
O5 C37 1.252(5) . . yes
N1 C1 1.474(5) . . yes
N1 C7 1.494(5) . . yes
N1 C13 1.507(5) . . yes
N2 C2 1.355(5) . . yes
N2 C6 1.356(5) . . yes
N3 C8 1.363(5) . . yes
N3 C12 1.340(6) . . yes
N4 C18 1.495(5) . . yes
N4 C24 1.485(5) . . yes
N4 C30 1.498(5) . . yes
N5 C19 1.340(5) . . yes
N5 C23 1.345(5) . . yes
N6 C25 1.349(5) . . yes
N6 C29 1.335(6) . . yes
C1 C2 1.508(6) . . yes
C2 C3 1.390(6) . . yes
C3 C4 1.405(7) . . yes
C4 C5 1.370(7) . . yes
C5 C6 1.372(6) . . yes
C7 C8 1.504(6) . . yes
C8 C9 1.375(6) . . yes
C9 C10 1.383(8) . . yes
C10 C11 1.381(7) . . yes
C11 C12 1.366(7) . . yes
C13 C14 1.524(5) . . yes
C14 C15 1.399(6) . . yes
C14 C17 1.400(5) . . yes
C15 C16 1.390(5) . . yes
C18 C19 1.503(6) . . yes
C19 C20 1.392(6) . . yes
C20 C21 1.375(6) . . yes
C21 C22 1.391(7) . . yes
C22 C23 1.373(6) . . yes
C24 C25 1.505(6) . . yes
C25 C26 1.380(6) . . yes
C26 C27 1.395(7) . . yes
C27 C28 1.378(6) . . yes
C28 C29 1.380(6) . . yes
C30 C31 1.518(5) . . yes
C31 C32 1.388(6) . . yes
C31 C34 1.387(5) . . yes
C32 C33 1.387(5) . . yes
C35 C36 1.505(6) . . yes
C37 C38 1.504(6) . . yes
CL1 O6 1.396(6) . . yes
CL1 O7 1.424(5) . . yes
CL1 O8 1.397(5) . . yes
CL1 O9 1.427(6) . . yes
CL2 CL2 0.718(4) . 7_555 yes
CL2 O10 1.412(6) . . yes
CL2 O11 1.451(7) . . yes
CL2 O12 1.362(6) . . yes
CL2 O13 1.435(7) . . yes
CL3 O14 1.415(5) . . yes
CL3 O15 1.374(7) . . yes
CL3 O16 1.302(9) . . yes
CL3 O17 1.596(8) . . yes
CL3 O17 1.596(8) . 7_555 yes
N7 C39 1.08(3) . . yes
N8 C41 0.97(3) . . yes
C39 C40 1.23(3) . . yes
C41 C42 1.70(3) . . yes
O18 C43 1.21(2) . . yes
O18 C44 1.25(2) . . yes
#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 FE1 O2 92.2(1) . 1_555 1_555 yes
O1 FE1 O4 101.7(1) . 1_555 1_555 yes
O1 FE1 N1 96.1(1) . 1_555 1_555 yes
O1 FE1 N2 168.9(1) . 1_555 1_555 yes
O1 FE1 N3 95.5(1) . 1_555 1_555 yes
O2 FE1 O4 93.9(1) . 1_555 1_555 yes
O2 FE1 N1 100.7(1) . 1_555 1_555 yes
O2 FE1 N2 81.5(1) . 1_555 1_555 yes
O2 FE1 N3 171.4(1) . 1_555 1_555 yes
O4 FE1 N1 156.5(1) . 1_555 1_555 yes
O4 FE1 N2 87.9(1) . 1_555 1_555 yes
O4 FE1 N3 88.3(1) . 1_555 1_555 yes
N1 FE1 N2 76.3(1) . 1_555 1_555 yes
N1 FE1 N3 74.7(1) . 1_555 1_555 yes
N2 FE1 N3 90.2(1) . 1_555 1_555 yes
O1 FE2 O3 94.5(1) . 1_555 1_555 yes
O1 FE2 O5 99.8(1) . 1_555 1_555 yes
O1 FE2 N4 95.2(1) . 1_555 1_555 yes
O1 FE2 N5 172.9(1) . 1_555 1_555 yes
O1 FE2 N6 96.9(1) . 1_555 1_555 yes
O3 FE2 O5 96.3(1) . 1_555 1_555 yes
O3 FE2 N4 91.5(1) . 1_555 1_555 yes
O3 FE2 N5 85.3(1) . 1_555 1_555 yes
O3 FE2 N6 165.8(1) . 1_555 1_555 yes
O5 FE2 N4 162.4(1) . 1_555 1_555 yes
O5 FE2 N5 87.3(1) . 1_555 1_555 yes
O5 FE2 N6 90.1(1) . 1_555 1_555 yes
N4 FE2 N5 77.6(1) . 1_555 1_555 yes
N4 FE2 N6 79.0(1) . 1_555 1_555 yes
N5 FE2 N6 82.3(1) . 1_555 1_555 yes
FE1 O1 FE2 120.4(1) . 1_555 1_555 yes
FE1 O2 C35 126.1(3) . 1_555 1_555 yes
FE2 O3 C35 127.7(3) . 1_555 1_555 yes
FE1 O4 C37 129.0(2) . 1_555 1_555 yes
FE2 O5 C37 128.8(3) . 1_555 1_555 yes
FE1 N1 C1 111.5(2) . 1_555 1_555 yes
FE1 N1 C7 102.2(2) . 1_555 1_555 yes
FE1 N1 C13 108.1(2) . 1_555 1_555 yes
C1 N1 C7 110.4(3) . 1_555 1_555 yes
C1 N1 C13 112.1(3) . 1_555 1_555 yes
C7 N1 C13 112.0(3) . 1_555 1_555 yes
FE1 N2 C2 117.9(3) . 1_555 1_555 yes
FE1 N2 C6 123.9(3) . 1_555 1_555 yes
C2 N2 C6 118.1(3) . 1_555 1_555 yes
FE1 N3 C8 114.2(3) . 1_555 1_555 yes
FE1 N3 C12 128.1(3) . 1_555 1_555 yes
C8 N3 C12 117.7(4) . 1_555 1_555 yes
FE2 N4 C18 111.8(2) . 1_555 1_555 yes
FE2 N4 C24 104.4(2) . 1_555 1_555 yes
FE2 N4 C30 109.6(2) . 1_555 1_555 yes
C18 N4 C24 111.7(3) . 1_555 1_555 yes
C18 N4 C30 109.8(3) . 1_555 1_555 yes
C24 N4 C30 109.5(3) . 1_555 1_555 yes
FE2 N5 C19 115.9(2) . 1_555 1_555 yes
FE2 N5 C23 125.5(3) . 1_555 1_555 yes
C19 N5 C23 118.1(3) . 1_555 1_555 yes
FE2 N6 C25 114.5(3) . 1_555 1_555 yes
FE2 N6 C29 126.0(3) . 1_555 1_555 yes
C25 N6 C29 119.2(4) . 1_555 1_555 yes
N1 C1 C2 112.9(3) . 1_555 1_555 yes
N2 C2 C1 116.7(4) . 1_555 1_555 yes
N2 C2 C3 121.7(4) . 1_555 1_555 yes
C1 C2 C3 121.5(4) . 1_555 1_555 yes
C2 C3 C4 118.4(4) . 1_555 1_555 yes
C3 C4 C5 119.8(4) . 1_555 1_555 yes
C4 C5 C6 118.7(4) . 1_555 1_555 yes
N2 C6 C5 123.2(4) . 1_555 1_555 yes
N1 C7 C8 109.0(3) . 1_555 1_555 yes
N3 C8 C7 114.6(3) . 1_555 1_555 yes
N3 C8 C9 121.6(4) . 1_555 1_555 yes
C7 C8 C9 123.8(4) . 1_555 1_555 yes
C8 C9 C10 119.1(4) . 1_555 1_555 yes
C9 C10 C11 119.7(5) . 1_555 1_555 yes
C10 C11 C12 117.9(4) . 1_555 1_555 yes
N3 C12 C11 123.9(4) . 1_555 1_555 yes
N1 C13 C14 116.5(3) . 1_555 1_555 yes
C13 C14 C15 120.3(3) . 1_555 1_555 yes
C13 C14 C17 120.8(4) . 1_555 1_555 yes
C15 C14 C17 118.5(4) . 1_555 1_555 yes
C14 C15 C16 121.0(4) . 1_555 1_555 yes
C15 C16 C15 119.4(5) . 1_555 7_555 yes
C14 C17 C14 121.3(5) . 1_555 7_555 yes
N4 C18 C19 113.1(4) . 1_555 1_555 yes
N5 C19 C18 117.7(4) . 1_555 1_555 yes
N5 C19 C20 122.4(4) . 1_555 1_555 yes
C18 C19 C20 119.6(4) . 1_555 1_555 yes
C19 C20 C21 118.4(4) . 1_555 1_555 yes
C20 C21 C22 119.8(4) . 1_555 1_555 yes
C21 C22 C23 118.1(4) . 1_555 1_555 yes
N5 C23 C22 123.2(4) . 1_555 1_555 yes
N4 C24 C25 112.2(3) . 1_555 1_555 yes
N6 C25 C24 115.1(4) . 1_555 1_555 yes
N6 C25 C26 121.4(4) . 1_555 1_555 yes
C24 C25 C26 123.2(4) . 1_555 1_555 yes
C25 C26 C27 119.1(4) . 1_555 1_555 yes
C26 C27 C28 119.0(4) . 1_555 1_555 yes
C27 C28 C29 118.8(4) . 1_555 1_555 yes
N6 C29 C28 122.5(4) . 1_555 1_555 yes
N4 C30 C31 116.6(3) . 1_555 1_555 yes
C30 C31 C32 121.0(3) . 1_555 1_555 yes
C30 C31 C34 119.3(4) . 1_555 1_555 yes
C32 C31 C34 119.7(4) . 1_555 1_555 yes
C31 C32 C33 119.6(4) . 1_555 1_555 yes
C32 C33 C32 120.7(6) . 1_555 7_555 yes
C31 C34 C31 120.6(5) . 1_555 7_555 yes
O2 C35 O3 125.5(4) . 1_555 1_555 yes
O2 C35 C36 117.8(4) . 1_555 1_555 yes
O3 C35 C36 116.6(4) . 1_555 1_555 yes
O4 C37 O5 125.0(3) . 1_555 1_555 yes
O4 C37 C38 117.2(3) . 1_555 1_555 yes
O5 C37 C38 117.8(3) . 1_555 1_555 yes
O6 CL1 O7 113.9(4) . 1_555 1_555 yes
O6 CL1 O8 108.1(5) . 1_555 1_555 yes
O6 CL1 O9 107.2(3) . 1_555 1_555 yes
O7 CL1 O8 109.2(3) . 1_555 1_555 yes
O7 CL1 O9 109.2(4) . 1_555 1_555 yes
O8 CL1 O9 109.2(4) . 1_555 1_555 yes
O10 CL2 O11 112.2(4) . 1_555 1_555 yes
O10 CL2 O12 117.8(4) . 1_555 1_555 yes
O10 CL2 O13 103.9(4) . 1_555 1_555 yes
O11 CL2 O12 111.0(4) . 1_555 1_555 yes
O11 CL2 O13 111.5(4) . 1_555 1_555 yes
O12 CL2 O13 99.3(4) . 1_555 1_555 yes
N7 C39 C40 175(2) . 1_555 1_555 yes
N8 C41 C42 158(3) . 1_555 1_555 yes
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 O17 3.416(10) . 2_456 ?
O2 C38 3.550(6) . 4_564 ?
O3 C21 3.389(5) . 5_566 ?
O4 C36 3.542(5) . 4_565 ?
O6 C27 3.326(7) . 5_567 ?
O6 C15 3.574(6) . 4_565 ?
O6 C32 3.578(8) . 5_566 ?
O6 C28 3.592(8) . 5_567 ?
O7 C20 3.203(7) . 5_566 ?
O7 C18 3.579(8) . 5_566 ?
O8 C28 3.247(7) . 5_567 ?
O8 C38 3.318(7) . . ?
O8 C3 3.369(8) . 4_565 ?
O9 C22 3.370(7) . . ?
O9 C32 3.433(6) . 5_566 ?
O10 C39 3.21(2) . 2_455 ?
O10 C9 3.294(6) . 2_456 ?
O10 C9 3.294(6) . 8_456 ?
O10 C40 3.34(3) . 2_455 ?
O10 N7 3.39(3) . 2_455 ?
O11 C26 3.488(7) . . ?
O11 C26 3.488(7) . 7_555 ?
O11 C16 3.566(10) . 2_456 ?
O12 C24 3.415(7) . . ?
O12 C24 3.415(7) . 7_555 ?
O12 C40 3.51(3) . 2_455 ?
O13 C9 3.350(9) . 2_456 ?
O13 C1 3.377(9) . 2_456 ?
O13 C26 3.441(10) . 7_555 ?
O13 C20 3.460(9) . 7_555 ?
O13 C18 3.51(1) . 7_555 ?
O14 C7 3.447(6) . 2_556 ?
O14 C7 3.447(6) . 8_556 ?
O14 C24 3.485(6) . 2_556 ?
O14 C24 3.485(6) . 8_556 ?
O14 C34 3.499(8) . 2_556 ?
O14 C17 3.520(7) . 2_556 ?
O15 C7 3.407(8) . 2_556 ?
O15 C7 3.407(8) . 8_556 ?
O15 C9 3.426(7) . 2_556 ?
O15 C9 3.426(7) . 8_556 ?
O16 C26 3.247(9) . 2_556 ?
O16 C26 3.247(9) . 8_556 ?
O16 C25 3.465(8) . 2_556 ?
O16 C25 3.465(8) . 8_556 ?
O16 C24 3.57(1) . 2_556 ?
O16 C24 3.57(1) . 8_556 ?
O17 O18 2.84(2) . 8_555 ?
O17 C25 3.25(1) . 2_556 ?
O17 C44 3.25(3) . 8_555 ?
O17 C7 3.33(1) . 2_556 ?
O17 C8 3.34(1) . 2_556 ?
O17 N6 3.409(9) . 2_556 ?
O17 C24 3.46(1) . 2_556 ?
O18 N8 3.53(2) . 8_455 ?
O18 C28 3.56(1) . 7_554 ?
O18 C10 3.57(1) . 7_554 ?
N7 C42 3.16(4) . 2_455 ?
N7 C41 3.42(4) . 2_455 ?
N7 C41 3.42(4) . 8_455 ?
N7 N8 3.59(3) . 2_455 ?
N7 N8 3.59(3) . 8_455 ?
N8 C43 2.88(3) . 8_555 ?
N8 C13 3.51(2) . 2_555 ?
N8 C44 3.55(3) . 8_555 ?
N8 C36 3.58(2) . 2_555 ?
N8 C10 3.60(2) . 2_556 ?
C5 C43 3.18(2) . 6_555 ?
C6 C43 3.33(2) . 6_555 ?
C6 C36 3.385(6) . 4_565 ?
C10 C43 3.34(2) . 7_556 ?
C11 C43 3.22(2) . 7_556 ?
C13 C41 3.54(3) . 2_455 ?
C14 C15 2.796(6) . 7_555 ?
C14 C41 3.52(3) . 2_455 ?
C28 C44 3.59(2) . 7_556 ?
C31 C32 2.780(6) . 7_555 ?
C33 C40 3.52(3) . 2_455 ?
C36 C43 3.30(2) . 7_555 ?
C41 C43 3.27(4) . 8_555 ?
C41 C41 3.37(6) . 7_555 ?
C41 C44 3.38(4) . 8_555 ?
#------------------------------------------------------------------------------