#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:54:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180160 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/56/7105631.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7105631
loop_
_publ_author_name
S.Gao
O.Sato
'Yuan-Zhu Zhang'
B.Wang
_publ_section_title
;
 First Fe(II)-Based Cyano-Bridged Single Molecule Magnet [CrIIIFeII2] with
 a Large Anisotropy
;
_journal_issue                   37
_journal_name_full               Chem.Commun.
_journal_page_first              6959
_journal_paper_doi               10.1039/c0cc01581d
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C36 H52 Cl Cr Fe2 N12 O13'
_chemical_formula_weight         1060.05
_chemical_name_common            CrFe2
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.1315(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.2891(14)
_cell_length_b                   13.2292(5)
_cell_length_c                   18.2658(7)
_cell_measurement_reflns_used    969
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.98
_cell_measurement_theta_min      1.78
_cell_volume                     9281.9(6)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    crystalMaker
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX2'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            67615
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.9259
_exptl_absorpt_correction_T_min  0.8593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs V2.10; Sheldrick, 1996'
_exptl_crystal_colour            'Dark Blue'
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4392
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.730
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         10616
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0523P)²+27.0183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                9418
_reflns_number_total             10616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc01581d.txt
_cod_data_source_block           CrFe2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7105631
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'
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_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'
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) . . ?
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) . ?
