# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Gao, Song'
_publ_contact_author_email       gaosong@pku.edu.cn

_publ_section_title              
;
First Fe(II)-Based Cyano-Bridged Single
Molecule Magnet [CrIIIFeII2] with a Large Anisotropy
;
loop_
_publ_author_name
S.Gao
O.Sato
'Yuan-Zhu Zhang'
B.Wang

# Attachment '- CrFe2.cif'

data_CrFe2
_database_code_depnum_ccdc_archive 'CCDC 745824'
#TrackingRef '- CrFe2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            CrFe2
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H52 Cl Cr Fe2 N12 O13'
_chemical_formula_weight         1060.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   39.2891(14)
_cell_length_b                   13.2292(5)
_cell_length_c                   18.2658(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.1315(11)
_cell_angle_gamma                90.00
_cell_volume                     9281.9(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    969
_cell_measurement_theta_min      1.78
_cell_measurement_theta_max      30.98

_exptl_crystal_description       Block
_exptl_crystal_colour            'Dark Blue'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4392
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8593
_exptl_absorpt_correction_T_max  0.9259
_exptl_absorpt_process_details   'Sadabs V2.10; Sheldrick, 1996'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX2'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            67615
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.41
_diffrn_reflns_theta_max         27.48
_reflns_number_total             10616
_reflns_number_gt                9418
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    crystalMaker
_computing_publication_material  'Bruker SHELXTL'

_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.
As the counter anion of ClO4 and part of lattice water molecules are disordered,
some constraints are used as following:
DFIX 0.84 0.01 H1w1 O5 H1w2 O5
DFIX 1.37 0.02 H1w1 h1w2
DFIX 0.84 0.01 H3w1 O11 H3w2 O11
DFIX 1.37 0.02 H3w1 h3w2
DFIX 0.84 0.01 H4w1 O6 H4w2 O6
DFIX 1.37 0.02 H4w1 H4w2
DFIX 31 Cl1 O71 Cl1 O81 Cl1 O91 Cl1 O101
DFIX 31.6330 O71 O81 O71 O91 O71 O101 O81 O91 O91 O101
EADP O81 O8
EADP O91 O9
;

_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^)+(0.0523P)^2^+27.0183P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10616
_refine_ls_number_parameters     648
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_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
Cr1 Cr 0.2500 1.2500 0.0000 0.01343(10) Uani 1 2 d S . .
Cr2 Cr 0.0000 0.76880(3) -0.7500 0.01516(10) Uani 1 2 d S . .
Fe1 Fe 0.202490(7) 1.14786(2) -0.288823(15) 0.01549(8) Uani 1 1 d . . .
Fe2 Fe 0.058361(8) 0.76077(3) -0.462178(17) 0.02405(9) Uani 1 1 d . . .
Cl1 Cl 0.122168(16) 0.76064(5) -0.05185(4) 0.03223(14) Uani 1 1 d D . .
N1 N 0.22608(5) 1.19827(14) -0.17769(10) 0.0190(3) Uani 1 1 d . . .
N2 N 0.29404(5) 1.44480(15) -0.03215(10) 0.0240(4) Uani 1 1 d . . .
N3 N 0.18147(6) 1.38394(19) -0.00489(16) 0.0441(6) Uani 1 1 d . . .
N4 N 0.02589(5) 0.77240(15) -0.57077(10) 0.0221(4) Uani 1 1 d . . .
N5 N 0.05976(5) 0.93672(16) -0.74901(11) 0.0270(4) Uani 1 1 d . . .
N6 N 0.05898(5) 0.59867(15) -0.74973(10) 0.0240(4) Uani 1 1 d . . .
N7 N 0.22913(5) 1.24151(14) -0.35533(10) 0.0185(4) Uani 1 1 d . . .
N8 N 0.17213(5) 1.28679(15) -0.31614(10) 0.0214(4) Uani 1 1 d . . .
N9 N 0.24751(5) 1.06321(14) -0.31097(10) 0.0190(4) Uani 1 1 d . . .
N10 N 0.02071(5) 0.69000(16) -0.40964(10) 0.0245(4) Uani 1 1 d . . .
N11 N 0.03091(5) 0.88183(15) -0.41614(10) 0.0229(4) Uani 1 1 d . . .
N12 N 0.06262(5) 0.59561(17) -0.47561(11) 0.0298(5) Uani 1 1 d . . .
O1 O 0.15231(4) 1.12986(12) -0.24848(9) 0.0232(3) Uani 1 1 d . . .
O2 O 0.20196(4) 0.99046(12) -0.23548(8) 0.0215(3) Uani 1 1 d . . .
O3 O 0.08256(4) 0.91264(15) -0.48493(9) 0.0326(4) Uani 1 1 d . . .
O4 O 0.10445(4) 0.73085(15) -0.51466(9) 0.0326(4) Uani 1 1 d . . .
O5 O 0.17180(4) 1.08033(13) -0.39125(9) 0.0243(3) Uani 1 1 d D . .
H3W1 H 0.0758(10) 0.9200(12) -0.2451(19) 0.064(12) Uiso 1 1 d D . .
H3W2 H 0.0939(8) 0.847(2) -0.2003(10) 0.052(10) Uiso 1 1 d D . .
O6 O 0.09651(5) 0.7526(2) -0.35794(11) 0.0506(6) Uani 1 1 d D . .
H4W1 H 0.1180(4) 0.729(3) -0.348(2) 0.063(12) Uiso 1 1 d D . .
H4W2 H 0.0944(9) 0.796(2) -0.3267(16) 0.061(11) Uiso 1 1 d D . .
C1 C 0.23507(5) 1.21830(15) -0.11493(11) 0.0172(4) Uani 1 1 d . . .
C2 C 0.27806(6) 1.37605(16) -0.02090(11) 0.0185(4) Uani 1 1 d . . .
C3 C 0.20585(6) 1.33662(17) -0.00470(13) 0.0232(4) Uani 1 1 d . . .
C4 C 0.01440(5) 0.77093(16) -0.63414(12) 0.0186(4) Uani 1 1 d . . .
C5 C 0.03824(6) 0.87708(17) -0.75025(12) 0.0205(4) Uani 1 1 d . . .
C6 C 0.03768(6) 0.65870(16) -0.75062(11) 0.0196(4) Uani 1 1 d . . .
C7 C 0.26453(7) 1.36540(19) -0.43467(13) 0.0296(5) Uani 1 1 d . . .
H7 H 0.2771 1.4089 -0.4609 0.036 Uiso 1 1 calc R . .
C8 C 0.23301(7) 1.39634(18) -0.41987(13) 0.0271(5) Uani 1 1 d . . .
H8 H 0.2233 1.4600 -0.4369 0.033 Uiso 1 1 calc R . .
C9 C 0.21585(6) 1.33157(17) -0.37924(12) 0.0221(4) Uani 1 1 d . . .
C10 C 0.18201(6) 1.35313(18) -0.35786(13) 0.0261(5) Uani 1 1 d . . .
C11 C 0.16234(10) 1.4462(3) -0.3868(2) 0.0582(10) Uani 1 1 d . . .
H111 H 0.1409 1.4496 -0.3677 0.087 Uiso 1 1 calc R . .
H112 H 0.1566 1.4443 -0.4416 0.087 Uiso 1 1 calc R . .
H11C H 0.1767 1.5058 -0.3700 0.087 Uiso 1 1 calc R . .
C12 C 0.13855(6) 1.2944(2) -0.29395(14) 0.0295(5) Uani 1 1 d . . .
H121 H 0.1195 1.2747 -0.3362 0.035 Uiso 1 1 calc R . .
H122 H 0.1345 1.3649 -0.2797 0.035 Uiso 1 1 calc R . .
C13 C 0.13921(6) 1.22457(19) -0.22816(14) 0.0278(5) Uani 1 1 d . . .
H131 H 0.1546 1.2521 -0.1825 0.033 Uiso 1 1 calc R . .
H132 H 0.1155 1.2162 -0.2185 0.033 Uiso 1 1 calc R . .
C14 C 0.15325(6) 1.05139(19) -0.19399(13) 0.0262(5) Uani 1 1 d . . .
H141 H 0.1295 1.0368 -0.1863 0.031 Uiso 1 1 calc R . .
H142 H 0.1681 1.0714 -0.1455 0.031 Uiso 1 1 calc R . .
C15 C 0.16810(6) 0.96096(19) -0.22552(13) 0.0266(5) Uani 1 1 d . . .
H151 H 0.1699 0.9031 -0.1906 0.032 Uiso 1 1 calc R . .
H152 H 0.1532 0.9411 -0.2740 0.032 Uiso 1 1 calc R . .
C16 C 0.21815(6) 0.91681(17) -0.27480(13) 0.0252(5) Uani 1 1 d . . .
H161 H 0.2035 0.9038 -0.3250 0.030 Uiso 1 1 calc R . .
H162 H 0.2215 0.8524 -0.2466 0.030 Uiso 1 1 calc R . .
C17 C 0.25286(6) 0.96040(18) -0.28179(13) 0.0257(5) Uani 1 1 d . . .
H171 H 0.2690 0.9611 -0.2322 0.031 Uiso 1 1 calc R . .
H172 H 0.2633 0.9183 -0.3161 0.031 Uiso 1 1 calc R . .
C18 C 0.26907(6) 1.10515(17) -0.34465(12) 0.0216(4) Uani 1 1 d . . .
C19 C 0.30166(7) 1.0579(2) -0.35888(18) 0.0402(7) Uani 1 1 d . . .
H191 H 0.3042 0.9898 -0.3373 0.060 Uiso 1 1 calc R . .
H192 H 0.3218 1.0992 -0.3358 0.060 Uiso 1 1 calc R . .
H19C H 0.3003 1.0537 -0.4130 0.060 Uiso 1 1 calc R . .
C20 C 0.25920(6) 1.20975(17) -0.37189(11) 0.0196(4) Uani 1 1 d . . .
C21 C 0.27792(6) 1.27055(19) -0.41116(13) 0.0256(5) Uani 1 1 d . . .
H211 H 0.2993 1.2481 -0.4218 0.031 Uiso 1 1 calc R . .
C22 C -0.02623(7) 0.6003(2) -0.33800(14) 0.0331(6) Uani 1 1 d . . .
H221 H -0.0423 0.5693 -0.3128 0.040 Uiso 1 1 calc R . .
C23 C -0.02509(7) 0.7053(2) -0.34337(13) 0.0288(5) Uani 1 1 d . . .
H231 H -0.0405 0.7467 -0.3229 0.035 Uiso 1 1 calc R . .
C24 C -0.00068(6) 0.74783(18) -0.37965(12) 0.0246(5) Uani 1 1 d . . .
C25 C 0.00450(6) 0.85886(18) -0.38836(12) 0.0233(4) Uani 1 1 d . . .
C26 C -0.02057(7) 0.93004(19) -0.36459(14) 0.0294(5) Uani 1 1 d . . .
H261 H -0.0140 0.9997 -0.3735 0.044 Uiso 1 1 calc R . .
H262 H -0.0201 0.9207 -0.3111 0.044 Uiso 1 1 calc R . .
H26C H -0.0441 0.9165 -0.3935 0.044 Uiso 1 1 calc R . .
C27 C 0.04057(6) 0.98657(19) -0.42758(13) 0.0278(5) Uani 1 1 d . . .
H271 H 0.0366 1.0294 -0.3857 0.033 Uiso 1 1 calc R . .
H272 H 0.0263 1.0132 -0.4748 0.033 Uiso 1 1 calc R . .
C28 C 0.07869(6) 0.9878(2) -0.43113(14) 0.0326(5) Uani 1 1 d . . .
H281 H 0.0855 1.0552 -0.4470 0.039 Uiso 1 1 calc R . .
H282 H 0.0934 0.9716 -0.3816 0.039 Uiso 1 1 calc R . .
C29 C 0.11748(7) 0.9036(3) -0.49645(15) 0.0394(7) Uani 1 1 d . . .
H291 H 0.1340 0.8899 -0.4485 0.047 Uiso 1 1 calc R . .
H292 H 0.1247 0.9664 -0.5184 0.047 Uiso 1 1 calc R . .
C30 C 0.11660(7) 0.8171(3) -0.54920(15) 0.0391(6) Uani 1 1 d . . .
H301 H 0.1007 0.8321 -0.5976 0.047 Uiso 1 1 calc R . .
H302 H 0.1402 0.8041 -0.5585 0.047 Uiso 1 1 calc R . .
C31 C 0.09859(6) 0.6436(2) -0.56225(13) 0.0338(6) Uani 1 1 d . . .
H311 H 0.1198 0.6265 -0.5807 0.041 Uiso 1 1 calc R . .
H312 H 0.0793 0.6561 -0.6058 0.041 Uiso 1 1 calc R . .
C32 C 0.08930(7) 0.5591(2) -0.51469(14) 0.0374(6) Uani 1 1 d . . .
H321 H 0.0803 0.5005 -0.5466 0.045 Uiso 1 1 calc R . .
H322 H 0.1102 0.5373 -0.4778 0.045 Uiso 1 1 calc R . .
C33 C 0.04464(7) 0.5362(2) -0.44364(13) 0.0318(5) Uani 1 1 d . . .
C34 C 0.04747(8) 0.4231(2) -0.44006(15) 0.0390(6) Uani 1 1 d . . .
H341 H 0.0650 0.4006 -0.4677 0.058 Uiso 1 1 calc R . .
H342 H 0.0249 0.3931 -0.4625 0.058 Uiso 1 1 calc R . .
H34C H 0.0544 0.4017 -0.3877 0.058 Uiso 1 1 calc R . .
C35 C 0.01936(7) 0.58871(19) -0.40558(12) 0.0285(5) Uani 1 1 d . . .
C36 C -0.00400(7) 0.5413(2) -0.36920(13) 0.0324(5) Uani 1 1 d . . .
H361 H -0.0047 0.4697 -0.3659 0.039 Uiso 1 1 calc R . .
O11 O 0.08225(5) 0.85925(14) -0.24386(10) 0.0311(4) Uani 1 1 d D . .
H1W1 H 0.1822(8) 1.0402(18) -0.4144(15) 0.042(9) Uiso 1 1 d D . .
H1W2 H 0.1629(8) 1.1255(18) -0.4214(14) 0.049(10) Uiso 1 1 d D . .
O12 O 0.10705(10) 0.4402(3) -0.7637(3) 0.1377(19) Uani 1 1 d . . .
H2W1 H 0.0917 0.4946 -0.7625 0.207 Uiso 1 1 d R . .
H2W2 H 0.1177 0.4771 -0.7187 0.207 Uiso 1 1 d R . .
O13 O 0.1622(3) 0.7308(8) -0.3655(6) 0.076(3) Uani 0.521(19) 1 d P . .
O14 O 0.1776(3) 0.6893(8) -0.3185(10) 0.091(6) Uani 0.479(19) 1 d P . .
O7 O 0.15441(6) 0.7577(2) -0.00152(15) 0.0494(8) Uani 0.826(3) 1 d P A 1
O8 O 0.11784(9) 0.6734(3) -0.1015(2) 0.0783(11) Uani 0.826(3) 1 d P A 1
O9 O 0.12008(13) 0.8494(3) -0.09430(19) 0.0986(16) Uani 0.826(3) 1 d P A 1
O10 O 0.09428(9) 0.7582(4) -0.0149(2) 0.0913(14) Uani 0.826(3) 1 d P A 1
O101 O 0.1202(2) 0.7964(8) 0.0312(5) 0.026(2) Uani 0.174(3) 1 d PD A 2
O71 O 0.1491(3) 0.6845(9) -0.0366(7) 0.047(3) Uani 0.174(3) 1 d PD A 2
O81 O 0.1435(4) 0.8553(10) -0.0642(10) 0.0783(11) Uani 0.174(3) 1 d PD A 2
O91 O 0.0910(4) 0.7540(12) -0.0940(8) 0.0986(16) Uani 0.174(3) 1 d PD 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
Cr1 0.0156(2) 0.0152(2) 0.0096(2) -0.00108(15) 0.00288(16) -0.00086(16)
Cr2 0.0158(2) 0.0160(2) 0.0122(2) 0.000 -0.00034(16) 0.000
Fe1 0.01580(14) 0.01896(15) 0.01154(14) -0.00104(10) 0.00246(10) 0.00046(11)
Fe2 0.01891(16) 0.0399(2) 0.01239(15) -0.00373(12) 0.00117(12) 0.00199(13)
Cl1 0.0257(3) 0.0408(3) 0.0301(3) 0.0060(2) 0.0056(2) 0.0025(2)
N1 0.0217(9) 0.0192(8) 0.0158(8) 0.0006(7) 0.0033(7) -0.0012(7)
N2 0.0295(10) 0.0236(9) 0.0204(9) -0.0005(7) 0.0083(8) -0.0030(8)
N3 0.0243(11) 0.0380(13) 0.0664(17) -0.0228(12) 0.0013(11) 0.0039(10)
N4 0.0203(9) 0.0267(10) 0.0184(9) -0.0018(7) 0.0017(7) -0.0003(7)
N5 0.0249(10) 0.0271(10) 0.0284(10) -0.0009(8) 0.0044(8) -0.0032(8)
N6 0.0262(10) 0.0240(9) 0.0210(9) -0.0011(7) 0.0031(7) 0.0034(8)
N7 0.0207(9) 0.0212(9) 0.0130(8) -0.0008(6) 0.0023(7) -0.0003(7)
N8 0.0212(9) 0.0254(9) 0.0167(8) -0.0019(7) 0.0019(7) 0.0046(7)
N9 0.0204(9) 0.0204(9) 0.0159(8) -0.0004(7) 0.0029(7) 0.0019(7)
N10 0.0264(10) 0.0313(10) 0.0149(8) 0.0008(7) 0.0020(7) 0.0030(8)
N11 0.0226(9) 0.0317(10) 0.0139(8) -0.0027(7) 0.0026(7) -0.0007(8)
N12 0.0292(10) 0.0399(12) 0.0173(9) -0.0021(8) -0.0016(8) 0.0097(9)
O1 0.0220(8) 0.0289(8) 0.0202(7) 0.0005(6) 0.0076(6) 0.0006(6)
O2 0.0220(7) 0.0226(8) 0.0206(7) 0.0010(6) 0.0062(6) -0.0009(6)
O3 0.0222(8) 0.0518(11) 0.0252(8) -0.0111(8) 0.0083(7) -0.0109(8)
O4 0.0229(8) 0.0548(12) 0.0201(8) -0.0096(8) 0.0046(7) 0.0029(8)
O5 0.0210(8) 0.0305(9) 0.0205(8) -0.0096(7) 0.0023(6) 0.0023(7)
O6 0.0299(10) 0.0932(18) 0.0236(9) -0.0252(10) -0.0060(8) 0.0224(11)
C1 0.0188(9) 0.0171(9) 0.0160(9) 0.0002(7) 0.0044(7) -0.0011(8)
C2 0.0224(10) 0.0198(10) 0.0136(9) -0.0008(7) 0.0043(8) -0.0001(8)
C3 0.0221(11) 0.0209(10) 0.0257(11) -0.0061(8) 0.0025(8) -0.0021(8)
C4 0.0176(10) 0.0187(10) 0.0188(10) -0.0013(8) 0.0023(8) 0.0001(8)
C5 0.0205(10) 0.0216(10) 0.0185(10) 0.0006(8) 0.0018(8) 0.0029(8)
C6 0.0214(10) 0.0218(10) 0.0145(9) -0.0010(8) 0.0013(8) -0.0035(8)
C7 0.0396(14) 0.0293(12) 0.0209(11) 0.0016(9) 0.0085(10) -0.0107(10)
C8 0.0379(13) 0.0229(11) 0.0191(10) 0.0036(8) 0.0026(9) -0.0026(10)
C9 0.0278(11) 0.0224(10) 0.0150(9) 0.0012(8) 0.0021(8) 0.0014(9)
C10 0.0276(12) 0.0279(12) 0.0216(11) 0.0039(9) 0.0026(9) 0.0076(9)
C11 0.060(2) 0.057(2) 0.061(2) 0.0353(17) 0.0207(17) 0.0360(17)
C12 0.0215(11) 0.0368(13) 0.0311(12) 0.0013(10) 0.0077(9) 0.0095(10)
C13 0.0240(11) 0.0350(13) 0.0267(11) -0.0025(10) 0.0104(9) 0.0058(10)
C14 0.0236(11) 0.0344(12) 0.0222(11) 0.0042(9) 0.0083(9) -0.0051(9)
C15 0.0255(11) 0.0296(12) 0.0249(11) 0.0052(9) 0.0058(9) -0.0070(9)
C16 0.0337(12) 0.0191(10) 0.0237(11) 0.0030(8) 0.0080(9) 0.0036(9)
C17 0.0278(11) 0.0234(11) 0.0266(11) 0.0044(9) 0.0073(9) 0.0079(9)
C18 0.0204(10) 0.0258(11) 0.0185(10) -0.0020(8) 0.0039(8) 0.0016(8)
C19 0.0330(14) 0.0397(15) 0.0544(17) 0.0100(13) 0.0240(13) 0.0121(12)
C20 0.0208(10) 0.0231(10) 0.0148(9) -0.0023(8) 0.0034(8) -0.0022(8)
C21 0.0261(11) 0.0322(12) 0.0204(10) -0.0032(9) 0.0094(9) -0.0059(9)
C22 0.0359(13) 0.0410(14) 0.0230(11) 0.0093(10) 0.0075(10) -0.0018(11)
C23 0.0311(12) 0.0362(13) 0.0204(11) 0.0036(10) 0.0086(9) 0.0030(10)
C24 0.0257(11) 0.0333(12) 0.0142(10) 0.0027(8) 0.0024(8) 0.0021(9)
C25 0.0234(11) 0.0318(12) 0.0142(9) -0.0021(8) 0.0029(8) 0.0004(9)
C26 0.0296(12) 0.0320(13) 0.0286(12) -0.0034(10) 0.0110(10) -0.0004(10)
C27 0.0251(11) 0.0341(13) 0.0237(11) -0.0012(9) 0.0036(9) -0.0060(10)
C28 0.0273(12) 0.0445(15) 0.0257(12) -0.0085(11) 0.0046(9) -0.0103(11)
C29 0.0242(12) 0.0647(19) 0.0317(13) -0.0103(13) 0.0114(10) -0.0128(12)
C30 0.0257(12) 0.067(2) 0.0267(12) -0.0085(13) 0.0112(10) -0.0059(12)
C31 0.0196(11) 0.0595(17) 0.0210(11) -0.0122(11) 0.0012(9) 0.0070(11)
C32 0.0308(13) 0.0512(17) 0.0268(12) -0.0086(11) -0.0015(10) 0.0167(12)
C33 0.0366(13) 0.0375(14) 0.0170(10) 0.0002(10) -0.0042(9) 0.0119(11)
C34 0.0525(17) 0.0386(15) 0.0241(12) 0.0039(11) 0.0038(11) 0.0155(13)
C35 0.0339(13) 0.0331(12) 0.0157(10) 0.0047(9) -0.0009(9) 0.0064(10)
C36 0.0422(14) 0.0312(13) 0.0215(11) 0.0072(9) 0.0014(10) 0.0041(11)
O11 0.0407(10) 0.0296(9) 0.0218(8) -0.0017(7) 0.0040(7) 0.0099(8)
O12 0.077(2) 0.101(3) 0.236(6) -0.056(3) 0.035(3) 0.041(2)
O13 0.081(5) 0.088(5) 0.064(5) -0.016(4) 0.027(4) -0.007(4)
O14 0.083(6) 0.077(6) 0.127(12) -0.044(7) 0.054(7) -0.023(5)
O7 0.0284(13) 0.080(2) 0.0337(13) -0.0032(13) -0.0073(10) 0.0082(12)
O8 0.067(2) 0.079(2) 0.078(2) -0.0387(19) -0.0111(17) 0.0161(18)
O9 0.147(4) 0.073(2) 0.0493(18) 0.0296(17) -0.041(2) -0.049(2)
O10 0.0457(19) 0.141(4) 0.096(3) -0.031(3) 0.036(2) -0.024(2)
O101 0.027(5) 0.038(5) 0.015(4) -0.012(4) 0.008(4) -0.009(4)
O71 0.046(7) 0.043(7) 0.062(8) 0.006(6) 0.033(6) 0.026(6)
O81 0.067(2) 0.079(2) 0.078(2) -0.0387(19) -0.0111(17) 0.0161(18)
O91 0.147(4) 0.073(2) 0.0493(18) 0.0296(17) -0.041(2) -0.049(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 C3 2.065(2) 7_575 ?
Cr1 C3 2.065(2) . ?
Cr1 C2 2.078(2) 7_575 ?
Cr1 C2 2.078(2) . ?
Cr1 C1 2.100(2) 7_575 ?
Cr1 C1 2.100(2) . ?
Cr2 C4 2.073(2) . ?
Cr2 C4 2.073(2) 2_553 ?
Cr2 C5 2.077(2) 2_553 ?
Cr2 C5 2.077(2) . ?
Cr2 C6 2.079(2) 2_553 ?
Cr2 C6 2.079(2) . ?
Fe1 N1 2.1526(18) . ?
Fe1 N7 2.1541(18) . ?
Fe1 N8 2.1907(19) . ?
Fe1 O5 2.1919(16) . ?
Fe1 N9 2.2017(18) . ?
Fe1 O1 2.2577(15) . ?
Fe1 O2 2.3009(16) . ?
Fe2 N4 2.1265(19) . ?
Fe2 N10 2.141(2) . ?
Fe2 O6 2.1643(19) . ?
Fe2 N11 2.195(2) . ?
Fe2 N12 2.209(2) . ?
Fe2 O4 2.2549(17) . ?
Fe2 O3 2.2978(19) . ?
Cl1 O91 1.304(13) . ?
Cl1 O9 1.400(3) . ?
Cl1 O7 1.401(2) . ?
Cl1 O10 1.403(3) . ?
Cl1 O71 1.446(9) . ?
Cl1 O8 1.455(3) . ?
Cl1 O81 1.549(14) . ?
Cl1 O101 1.606(8) . ?
N1 C1 1.157(3) . ?
N2 C2 1.148(3) . ?
N3 C3 1.144(3) . ?
N4 C4 1.151(3) . ?
N5 C5 1.153(3) . ?
N6 C6 1.151(3) . ?
N7 C9 1.337(3) . ?
N7 C20 1.347(3) . ?
N8 C10 1.275(3) . ?
N8 C12 1.463(3) . ?
N9 C18 1.274(3) . ?
N9 C17 1.460(3) . ?
N10 C24 1.336(3) . ?
N10 C35 1.344(3) . ?
N11 C25 1.283(3) . ?
N11 C27 1.463(3) . ?
N12 C33 1.277(4) . ?
N12 C32 1.468(3) . ?
O1 C13 1.433(3) . ?
O1 C14 1.433(3) . ?
O2 C15 1.434(3) . ?
O2 C16 1.436(3) . ?
O3 C28 1.429(3) . ?
O3 C29 1.436(3) . ?
O4 C30 1.433(4) . ?
O4 C31 1.434(3) . ?
C7 C8 1.384(4) . ?
C7 C21 1.393(4) . ?
C8 C9 1.396(3) . ?
C9 C10 1.490(3) . ?
C10 C11 1.490(3) . ?
C12 C13 1.512(3) . ?
C14 C15 1.498(3) . ?
C16 C17 1.511(3) . ?
C18 C20 1.494(3) . ?
C18 C19 1.496(3) . ?
C20 C21 1.387(3) . ?
C22 C36 1.380(4) . ?
C22 C23 1.394(4) . ?
C23 C24 1.394(3) . ?
C24 C25 1.496(3) . ?
C25 C26 1.492(3) . ?
C27 C28 1.513(3) . ?
C29 C30 1.492(4) . ?
C31 C32 1.507(4) . ?
C33 C35 1.498(4) . ?
C33 C34 1.501(4) . ?
C35 C36 1.390(4) . ?
O13 O14 1.090(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Cr1 C3 180.00(7) 7_575 . ?
C3 Cr1 C2 91.17(9) 7_575 7_575 ?
C3 Cr1 C2 88.83(9) . 7_575 ?
C3 Cr1 C2 88.83(9) 7_575 . ?
C3 Cr1 C2 91.17(9) . . ?
C2 Cr1 C2 180.000(1) 7_575 . ?
C3 Cr1 C1 90.78(8) 7_575 7_575 ?
C3 Cr1 C1 89.22(8) . 7_575 ?
C2 Cr1 C1 91.38(8) 7_575 7_575 ?
C2 Cr1 C1 88.62(8) . 7_575 ?
C3 Cr1 C1 89.22(8) 7_575 . ?
C3 Cr1 C1 90.78(8) . . ?
C2 Cr1 C1 88.62(8) 7_575 . ?
C2 Cr1 C1 91.38(8) . . ?
C1 Cr1 C1 180.000(1) 7_575 . ?
C4 Cr2 C4 178.44(12) . 2_553 ?
C4 Cr2 C5 91.76(8) . 2_553 ?
C4 Cr2 C5 87.16(8) 2_553 2_553 ?
C4 Cr2 C5 87.16(8) . . ?
C4 Cr2 C5 91.76(8) 2_553 . ?
C5 Cr2 C5 92.77(12) 2_553 . ?
C4 Cr2 C6 92.63(8) . 2_553 ?
C4 Cr2 C6 88.46(8) 2_553 2_553 ?
C5 Cr2 C6 88.10(8) 2_553 2_553 ?
C5 Cr2 C6 179.11(9) . 2_553 ?
C4 Cr2 C6 88.46(8) . . ?
C4 Cr2 C6 92.63(8) 2_553 . ?
C5 Cr2 C6 179.11(9) 2_553 . ?
C5 Cr2 C6 88.10(8) . . ?
C6 Cr2 C6 91.02(12) 2_553 . ?
N1 Fe1 N7 100.94(7) . . ?
N1 Fe1 N8 93.48(7) . . ?
N7 Fe1 N8 72.23(7) . . ?
N1 Fe1 O5 169.06(7) . . ?
N7 Fe1 O5 89.91(7) . . ?
N8 Fe1 O5 88.40(7) . . ?
N1 Fe1 N9 97.32(7) . . ?
N7 Fe1 N9 71.61(7) . . ?
N8 Fe1 N9 143.60(7) . . ?
O5 Fe1 N9 87.42(6) . . ?
N1 Fe1 O1 87.56(6) . . ?
N7 Fe1 O1 143.69(7) . . ?
N8 Fe1 O1 72.05(7) . . ?
O5 Fe1 O1 82.77(6) . . ?
N9 Fe1 O1 142.82(6) . . ?
N1 Fe1 O2 85.50(6) . . ?
N7 Fe1 O2 143.90(6) . . ?
N8 Fe1 O2 143.39(6) . . ?
O5 Fe1 O2 86.57(6) . . ?
N9 Fe1 O2 72.35(6) . . ?
O1 Fe1 O2 71.34(6) . . ?
N4 Fe2 N10 96.56(7) . . ?
N4 Fe2 O6 173.22(8) . . ?
N10 Fe2 O6 90.00(9) . . ?
N4 Fe2 N11 93.31(7) . . ?
N10 Fe2 N11 72.89(8) . . ?
O6 Fe2 N11 90.27(7) . . ?
N4 Fe2 N12 90.72(7) . . ?
N10 Fe2 N12 72.11(8) . . ?
O6 Fe2 N12 89.65(9) . . ?
N11 Fe2 N12 145.00(8) . . ?
N4 Fe2 O4 89.66(7) . . ?
N10 Fe2 O4 143.72(8) . . ?
O6 Fe2 O4 84.01(7) . . ?
N11 Fe2 O4 142.59(8) . . ?
N12 Fe2 O4 72.11(8) . . ?
N4 Fe2 O3 87.59(7) . . ?
N10 Fe2 O3 144.56(7) . . ?
O6 Fe2 O3 88.07(9) . . ?
N11 Fe2 O3 71.74(7) . . ?
N12 Fe2 O3 143.21(7) . . ?
O4 Fe2 O3 71.14(7) . . ?
O91 Cl1 O9 77.9(6) . . ?
O91 Cl1 O7 172.9(6) . . ?
O9 Cl1 O7 109.1(2) . . ?
O91 Cl1 O10 63.4(8) . . ?
O9 Cl1 O10 109.0(3) . . ?
O7 Cl1 O10 111.9(2) . . ?
O91 Cl1 O71 128.7(9) . . ?
O9 Cl1 O71 130.3(5) . . ?
O7 Cl1 O71 47.9(6) . . ?
O10 Cl1 O71 120.4(5) . . ?
O91 Cl1 O8 66.8(8) . . ?
O9 Cl1 O8 109.5(2) . . ?
O7 Cl1 O8 110.97(19) . . ?
O10 Cl1 O8 106.3(2) . . ?
O71 Cl1 O8 63.4(6) . . ?
O91 Cl1 O81 115.9(8) . . ?
O9 Cl1 O81 37.9(6) . . ?
O7 Cl1 O81 71.2(6) . . ?
O10 Cl1 O81 126.1(6) . . ?
O71 Cl1 O81 101.3(7) . . ?
O8 Cl1 O81 123.1(7) . . ?
O91 Cl1 O101 110.6(9) . . ?
O9 Cl1 O101 105.5(4) . . ?
O7 Cl1 O101 66.7(3) . . ?
O10 Cl1 O101 49.8(4) . . ?
O71 Cl1 O101 101.7(6) . . ?
O8 Cl1 O101 143.1(4) . . ?
O81 Cl1 O101 92.0(7) . . ?
C1 N1 Fe1 170.57(17) . . ?
C4 N4 Fe2 165.61(18) . . ?
C9 N7 C20 120.34(19) . . ?
C9 N7 Fe1 119.63(15) . . ?
C20 N7 Fe1 120.02(14) . . ?
C10 N8 C12 121.6(2) . . ?
C10 N8 Fe1 119.60(16) . . ?
C12 N8 Fe1 118.30(15) . . ?
C18 N9 C17 121.53(19) . . ?
C18 N9 Fe1 120.57(15) . . ?
C17 N9 Fe1 117.79(14) . . ?
C24 N10 C35 120.9(2) . . ?
C24 N10 Fe2 119.13(17) . . ?
C35 N10 Fe2 119.99(16) . . ?
C25 N11 C27 122.4(2) . . ?
C25 N11 Fe2 118.81(17) . . ?
C27 N11 Fe2 118.24(14) . . ?
C33 N12 C32 122.7(2) . . ?
C33 N12 Fe2 119.73(17) . . ?
C32 N12 Fe2 117.23(18) . . ?
C13 O1 C14 114.31(17) . . ?
C13 O1 Fe1 112.22(13) . . ?
C14 O1 Fe1 113.97(13) . . ?
C15 O2 C16 113.52(17) . . ?
C15 O2 Fe1 113.03(13) . . ?
C16 O2 Fe1 110.97(12) . . ?
C28 O3 C29 113.72(19) . . ?
C28 O3 Fe2 112.10(14) . . ?
C29 O3 Fe2 113.44(18) . . ?
C30 O4 C31 113.55(19) . . ?
C30 O4 Fe2 114.77(16) . . ?
C31 O4 Fe2 110.98(14) . . ?
N1 C1 Cr1 177.63(19) . . ?
N2 C2 Cr1 178.9(2) . . ?
N3 C3 Cr1 177.8(2) . . ?
N4 C4 Cr2 172.92(19) . . ?
N5 C5 Cr2 178.7(2) . . ?
N6 C6 Cr2 178.6(2) . . ?
C8 C7 C21 120.1(2) . . ?
C7 C8 C9 118.3(2) . . ?
N7 C9 C8 121.4(2) . . ?
N7 C9 C10 113.17(19) . . ?
C8 C9 C10 125.4(2) . . ?
N8 C10 C9 115.2(2) . . ?
N8 C10 C11 125.4(2) . . ?
C9 C10 C11 119.4(2) . . ?
N8 C12 C13 108.20(19) . . ?
O1 C13 C12 105.99(18) . . ?
O1 C14 C15 105.47(17) . . ?
O2 C15 C14 106.14(18) . . ?
O2 C16 C17 106.61(18) . . ?
N9 C17 C16 108.87(18) . . ?
N9 C18 C20 114.33(19) . . ?
N9 C18 C19 125.6(2) . . ?
C20 C18 C19 120.1(2) . . ?
N7 C20 C21 121.4(2) . . ?
N7 C20 C18 113.12(18) . . ?
C21 C20 C18 125.5(2) . . ?
C20 C21 C7 118.4(2) . . ?
C36 C22 C23 120.1(2) . . ?
C22 C23 C24 118.1(2) . . ?
N10 C24 C23 121.2(2) . . ?
N10 C24 C25 114.0(2) . . ?
C23 C24 C25 124.7(2) . . ?
N11 C25 C26 127.1(2) . . ?
N11 C25 C24 114.5(2) . . ?
C26 C25 C24 118.4(2) . . ?
N11 C27 C28 107.8(2) . . ?
O3 C28 C27 105.76(19) . . ?
O3 C29 C30 105.4(2) . . ?
O4 C30 C29 106.9(2) . . ?
O4 C31 C32 106.0(2) . . ?
N12 C32 C31 108.7(2) . . ?
N12 C33 C35 114.3(2) . . ?
N12 C33 C34 126.2(2) . . ?
C35 C33 C34 119.5(2) . . ?
N10 C35 C36 120.9(2) . . ?
N10 C35 C33 113.5(2) . . ?
C36 C35 C33 125.6(2) . . ?
C22 C36 C35 118.7(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.730
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.074