#------------------------------------------------------------------------------
#$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $
#$Revision: 134621 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/01/4300174.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_4300174
loop_
_publ_author_name
'Rodolphe Clérac'
'F. Albert Cotton'
'Lee M. Daniels'
'Kim R. Dunbar'
'Carlos A. Murillo'
'Isabel Pascual'
_publ_section_title
;
Linear Trichromium Complexes with Direct Cr to Cr Contacts. 2. Compounds
with Cr3(dipyridylamide)43+ Cores
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              752
_journal_page_last               756
_journal_paper_doi               10.1021/ic991022t
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        synthesis
_chemical_formula_structural     '[Cr3(N3C10H8)4Cl2][FeCl4].CH2Cl2'
_chemical_formula_sum            'C41 H34 Cl8 Cr3 Fe N12'
_chemical_formula_weight         1190.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.514(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.670(5)
_cell_length_b                   28.398(4)
_cell_length_c                   15.031(11)
_cell_measurement_reflns_used    164
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      16.4
_cell_measurement_theta_min      9.1
_cell_volume                     4822(4)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_molecular_graphics    'XP (Siemens, 1996)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Nonius FAST'
_diffrn_measurement_method       'Ellipsoid mask-fitting'
_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  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21641
_diffrn_reflns_theta_max         22.57
_diffrn_reflns_theta_min         2.45
_diffrn_standards_number         'None (area detector)'
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.084
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         6071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_obs          0.0399
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0370P)²+13.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1012
_refine_ls_wR_factor_obs         0.0949
_reflns_number_observed          5412
_reflns_number_total             6073
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+13.0000P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+13.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4822.7(41)
_cod_database_code               4300174
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cr1 Cr 0.94242(5) 0.17202(2) 0.85158(4) 0.0155(2) Uani 1 d . .
Cr2 Cr 0.78127(5) 0.15051(2) 0.85946(4) 0.0153(2) Uani 1 d . .
Cr3 Cr 0.57346(5) 0.12391(2) 0.86513(4) 0.0190(2) Uani 1 d . .
Cl1 Cl 1.13661(8) 0.20005(3) 0.84066(6) 0.0240(2) Uani 1 d . .
Cl2 Cl 0.38876(9) 0.10003(4) 0.86992(7) 0.0329(3) Uani 1 d . .
N1 N 0.9016(3) 0.23893(10) 0.8989(2) 0.0199(7) Uani 1 d . .
N2 N 0.7584(3) 0.19976(10) 0.9502(2) 0.0183(7) Uani 1 d . .
N3 N 0.6126(3) 0.15665(11) 0.9935(2) 0.0216(7) Uani 1 d . .
N4 N 0.8651(3) 0.19490(10) 0.7165(2) 0.0187(7) Uani 1 d . .
N5 N 0.6887(3) 0.19192(11) 0.7578(2) 0.0194(7) Uani 1 d . .
N6 N 0.5209(3) 0.19085(11) 0.8124(2) 0.0216(7) Uani 1 d . .
N7 N 0.9695(3) 0.10527(11) 0.8002(2) 0.0185(7) Uani 1 d . .
N8 N 0.7673(3) 0.09794(10) 0.7684(2) 0.0177(7) Uani 1 d . .
N9 N 0.5628(3) 0.09711(11) 0.7340(2) 0.0222(8) Uani 1 d . .
N10 N 1.0123(3) 0.14505(10) 0.9857(2) 0.0190(7) Uani 1 d . .
N11 N 0.8366(3) 0.10454(10) 0.9624(2) 0.0190(7) Uani 1 d . .
N12 N 0.6604(3) 0.06238(11) 0.9209(2) 0.0201(7) Uani 1 d . .
C1 C 0.9526(4) 0.27914(14) 0.8791(3) 0.0270(9) Uani 1 d . .
H1 H 1.0161(4) 0.27665(14) 0.8512(3) 0.032 Uiso 1 calc R .
C2 C 0.9166(4) 0.32337(15) 0.8975(3) 0.0381(11) Uani 1 d . .
H2 H 0.9552(4) 0.35043(15) 0.8837(3) 0.046 Uiso 1 calc R .
C3 C 0.8216(4) 0.3269(2) 0.9371(3) 0.0403(12) Uani 1 d . .
H3 H 0.7946(4) 0.3567(2) 0.9500(3) 0.048 Uiso 1 calc R .
C4 C 0.7675(4) 0.28714(14) 0.9572(3) 0.0313(10) Uani 1 d . .
H4 H 0.7021(4) 0.28951(14) 0.9829(3) 0.038 Uiso 1 calc R .
C5 C 0.8098(3) 0.24242(13) 0.9394(2) 0.0200(9) Uani 1 d . .
C6 C 0.6914(3) 0.19265(13) 1.0126(3) 0.0210(9) Uani 1 d . .
C7 C 0.7042(4) 0.21876(15) 1.0944(3) 0.0274(9) Uani 1 d . .
H7 H 0.7588(4) 0.24369(15) 1.1078(3) 0.033 Uiso 1 calc R .
C8 C 0.6369(4) 0.2077(2) 1.1542(3) 0.0325(10) Uani 1 d . .
H8 H 0.6442(4) 0.2253(2) 1.2084(3) 0.039 Uiso 1 calc R .
C9 C 0.5580(4) 0.1705(2) 1.1343(3) 0.0350(11) Uani 1 d . .
H9 H 0.5111(4) 0.1624(2) 1.1746(3) 0.042 Uiso 1 calc R .
C10 C 0.5495(4) 0.1458(2) 1.0556(3) 0.0296(10) Uani 1 d . .
H10 H 0.4976(4) 0.1199(2) 1.0434(3) 0.035 Uiso 1 calc R .
C11 C 0.9276(4) 0.20049(14) 0.6521(3) 0.0248(9) Uani 1 d . .
H11 H 1.0091(4) 0.19393(14) 0.6686(3) 0.030 Uiso 1 calc R .
C12 C 0.8770(4) 0.2153(2) 0.5639(3) 0.0304(10) Uani 1 d . .
H12 H 0.9235(4) 0.2201(2) 0.5219(3) 0.036 Uiso 1 calc R .
C13 C 0.7563(4) 0.22298(15) 0.5384(3) 0.0328(11) Uani 1 d . .
H13 H 0.7195(4) 0.23253(15) 0.4781(3) 0.039 Uiso 1 calc R .
C14 C 0.6902(4) 0.21669(14) 0.6008(3) 0.0278(10) Uani 1 d . .
H14 H 0.6081(4) 0.22184(14) 0.5837(3) 0.033 Uiso 1 calc R .
C15 C 0.7461(3) 0.20252(13) 0.6903(2) 0.0184(8) Uani 1 d . .
C16 C 0.5881(3) 0.21469(13) 0.7654(2) 0.0195(9) Uani 1 d . .
C17 C 0.5589(4) 0.26166(14) 0.7372(3) 0.0274(10) Uani 1 d . .
H17 H 0.6029(4) 0.27772(14) 0.7022(3) 0.033 Uiso 1 calc R .
C18 C 0.4664(4) 0.28367(14) 0.7608(3) 0.0296(10) Uani 1 d . .
H18 H 0.4475(4) 0.31505(14) 0.7432(3) 0.035 Uiso 1 calc R .
C19 C 0.4008(4) 0.2592(2) 0.8110(3) 0.0309(10) Uani 1 d . .
H19 H 0.3375(4) 0.2739(2) 0.8283(3) 0.037 Uiso 1 calc R .
C20 C 0.4294(3) 0.21362(15) 0.8349(3) 0.0275(10) Uani 1 d . .
H20 H 0.3840(3) 0.19720(15) 0.8684(3) 0.033 Uiso 1 calc R .
C21 C 1.0782(4) 0.08787(14) 0.8041(3) 0.0254(9) Uani 1 d . .
H21 H 1.1443(4) 0.10677(14) 0.8299(3) 0.030 Uiso 1 calc R .
C22 C 1.0971(4) 0.04418(15) 0.7725(3) 0.0327(10) Uani 1 d . .
H22 H 1.1742(4) 0.03373(15) 0.7749(3) 0.039 Uiso 1 calc R .
C23 C 1.0001(4) 0.01550(15) 0.7367(3) 0.0343(11) Uani 1 d . .
H23 H 1.0109(4) -0.01481(15) 0.7150(3) 0.041 Uiso 1 calc R .
C24 C 0.8878(4) 0.03185(14) 0.7332(3) 0.0291(10) Uani 1 d . .
H24 H 0.8216(4) 0.01256(14) 0.7101(3) 0.035 Uiso 1 calc R .
C25 C 0.8729(3) 0.07773(13) 0.7646(2) 0.0202(9) Uani 1 d . .
C26 C 0.6626(3) 0.08728(13) 0.7056(2) 0.0215(9) Uani 1 d . .
C27 C 0.6536(4) 0.07066(15) 0.6163(3) 0.0307(10) Uani 1 d . .
H27 H 0.7225(4) 0.06463(15) 0.5965(3) 0.037 Uiso 1 calc R .
C28 C 0.5452(4) 0.0632(2) 0.5579(3) 0.0383(12) Uani 1 d . .
H28 H 0.5392(4) 0.0516(2) 0.4984(3) 0.046 Uiso 1 calc R .
C29 C 0.4438(4) 0.0730(2) 0.5869(3) 0.0355(11) Uani 1 d . .
H29 H 0.3684(4) 0.0678(2) 0.5476(3) 0.043 Uiso 1 calc R .
C30 C 0.4553(4) 0.09010(15) 0.6730(3) 0.0304(10) Uani 1 d . .
H30 H 0.3864(4) 0.09750(15) 0.6917(3) 0.036 Uiso 1 calc R .
C31 C 1.1216(4) 0.15644(14) 1.0383(3) 0.0248(9) Uani 1 d . .
H31 H 1.1676(4) 0.17796(14) 1.0147(3) 0.030 Uiso 1 calc R .
C32 C 1.1679(4) 0.1381(2) 1.1240(3) 0.0311(10) Uani 1 d . .
H32 H 1.2449(4) 0.1459(2) 1.1574(3) 0.037 Uiso 1 calc R .
C33 C 1.0975(4) 0.1077(2) 1.1603(3) 0.0342(11) Uani 1 d . .
H33 H 1.1267(4) 0.0952(2) 1.2195(3) 0.041 Uiso 1 calc R .
C34 C 0.9864(4) 0.09598(14) 1.1103(3) 0.0272(10) Uani 1 d . .
H34 H 0.9382(4) 0.07618(14) 1.1356(3) 0.033 Uiso 1 calc R .
C35 C 0.9449(3) 0.11385(13) 1.0208(3) 0.0206(9) Uani 1 d . .
C36 C 0.7782(3) 0.06187(13) 0.9629(2) 0.0195(9) Uani 1 d . .
C37 C 0.8346(4) 0.01915(13) 0.9956(3) 0.0259(9) Uani 1 d . .
H37 H 0.9159(4) 0.01888(13) 1.0249(3) 0.031 Uiso 1 calc R .
C38 C 0.7713(4) -0.02206(14) 0.9850(3) 0.0339(11) Uani 1 d . .
H38 H 0.8086(4) -0.05057(14) 1.0072(3) 0.041 Uiso 1 calc R .
C39 C 0.6511(4) -0.02115(15) 0.9409(3) 0.0348(11) Uani 1 d . .
H39 H 0.6060(4) -0.04897(15) 0.9324(3) 0.042 Uiso 1 calc R .
C40 C 0.6006(4) 0.02088(14) 0.9103(3) 0.0280(10) Uani 1 d . .
H40 H 0.5196(4) 0.02126(14) 0.8801(3) 0.034 Uiso 1 calc R .
Fe1 Fe 0.67218(6) 0.06628(2) 0.31739(4) 0.0344(2) Uani 1 d . .
Cl3 Cl 0.77817(11) 0.01743(4) 0.41938(9) 0.0494(3) Uani 1 d . .
Cl4 Cl 0.48171(12) 0.05465(5) 0.29970(9) 0.0532(3) Uani 1 d . .
Cl5 Cl 0.71064(15) 0.05611(5) 0.18338(9) 0.0629(4) Uani 1 d . .
Cl6 Cl 0.71542(13) 0.13807(4) 0.36936(10) 0.0568(4) Uani 1 d . .
C41 C 0.0304(5) 0.0938(2) 0.5122(4) 0.062(2) Uani 1 d . .
H41A H 0.0358(5) 0.0605(2) 0.5298(4) 0.074 Uiso 1 calc R .
H41B H -0.0484(5) 0.1051(2) 0.5138(4) 0.074 Uiso 1 calc R .
Cl7 Cl 0.0481(2) 0.09927(9) 0.40125(13) 0.1133(9) Uani 1 d . .
Cl8 Cl 0.13832(13) 0.12583(5) 0.59123(9) 0.0575(4) Uani 1 d . .
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'
Cl Cl 0.1484 0.1585 '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'
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
Cr2 Cr1 N7 88.66(9) . . ?
Cr2 Cr1 N4 88.26(9) . . ?
N7 Cr1 N4 89.50(12) . . ?
Cr2 Cr1 N10 88.69(9) . . ?
N7 Cr1 N10 88.05(12) . . ?
N4 Cr1 N10 176.13(12) . . ?
Cr2 Cr1 N1 87.74(9) . . ?
N7 Cr1 N1 175.80(12) . . ?
N4 Cr1 N1 88.22(12) . . ?
N10 Cr1 N1 94.04(12) . . ?
Cr2 Cr1 Cl1 178.63(4) . . ?
N7 Cr1 Cl1 92.38(9) . . ?
N4 Cr1 Cl1 90.86(9) . . ?
N10 Cr1 Cl1 92.24(9) . . ?
N1 Cr1 Cl1 91.18(9) . . ?
N8 Cr2 N11 89.86(13) . . ?
N8 Cr2 Cr1 95.95(9) . . ?
N11 Cr2 Cr1 96.81(9) . . ?
N8 Cr2 N5 88.89(13) . . ?
N11 Cr2 N5 166.88(13) . . ?
Cr1 Cr2 N5 96.30(9) . . ?
N8 Cr2 N2 167.46(13) . . ?
N11 Cr2 N2 90.07(13) . . ?
Cr1 Cr2 N2 96.51(9) . . ?
N5 Cr2 N2 88.34(13) . . ?
N8 Cr2 Cr3 83.52(9) . . ?
N11 Cr2 Cr3 84.64(9) . . ?
Cr1 Cr2 Cr3 178.46(3) . . ?
N5 Cr2 Cr3 82.25(9) . . ?
N2 Cr2 Cr3 83.99(9) . . ?
N3 Cr3 N12 91.73(12) . . ?
N3 Cr3 N9 169.44(13) . . ?
N12 Cr3 N9 88.95(12) . . ?
N3 Cr3 N6 85.46(12) . . ?
N12 Cr3 N6 168.42(12) . . ?
N9 Cr3 N6 91.80(12) . . ?
N3 Cr3 Cl2 95.33(10) . . ?
N12 Cr3 Cl2 96.14(9) . . ?
N9 Cr3 Cl2 95.07(10) . . ?
N6 Cr3 Cl2 95.31(9) . . ?
N3 Cr3 Cr2 84.83(9) . . ?
N12 Cr3 Cr2 83.74(9) . . ?
N9 Cr3 Cr2 84.78(9) . . ?
N6 Cr3 Cr2 84.82(9) . . ?
Cl2 Cr3 Cr2 179.81(4) . . ?
C1 N1 C5 118.4(3) . . ?
C1 N1 Cr1 122.2(3) . . ?
C5 N1 Cr1 118.8(2) . . ?
C6 N2 C5 123.1(3) . . ?
C6 N2 Cr2 123.5(2) . . ?
C5 N2 Cr2 113.2(2) . . ?
C6 N3 C10 118.7(3) . . ?
C6 N3 Cr3 120.7(2) . . ?
C10 N3 Cr3 120.1(3) . . ?
C11 N4 C15 117.8(3) . . ?
C11 N4 Cr1 123.1(3) . . ?
C15 N4 Cr1 119.1(2) . . ?
C16 N5 C15 122.8(3) . . ?
C16 N5 Cr2 121.4(2) . . ?
C15 N5 Cr2 114.7(2) . . ?
C16 N6 C20 118.9(3) . . ?
C16 N6 Cr3 119.8(2) . . ?
C20 N6 Cr3 120.8(3) . . ?
C21 N7 C25 118.8(3) . . ?
C21 N7 Cr1 122.7(3) . . ?
C25 N7 Cr1 118.4(2) . . ?
C25 N8 C26 122.0(3) . . ?
C25 N8 Cr2 114.8(2) . . ?
C26 N8 Cr2 122.6(3) . . ?
C26 N9 C30 118.1(3) . . ?
C26 N9 Cr3 121.0(2) . . ?
C30 N9 Cr3 120.8(3) . . ?
C31 N10 C35 118.2(3) . . ?
C31 N10 Cr1 123.3(3) . . ?
C35 N10 Cr1 118.5(2) . . ?
C35 N11 C36 122.6(3) . . ?
C35 N11 Cr2 115.8(2) . . ?
C36 N11 Cr2 120.6(2) . . ?
C40 N12 C36 118.3(3) . . ?
C40 N12 Cr3 119.7(3) . . ?
C36 N12 Cr3 121.9(2) . . ?
N1 C1 C2 123.5(4) . . ?
C1 C2 C3 118.0(4) . . ?
C4 C3 C2 120.0(4) . . ?
C3 C4 C5 119.9(4) . . ?
N1 C5 N2 113.8(3) . . ?
N1 C5 C4 120.1(4) . . ?
N2 C5 C4 125.7(4) . . ?
N3 C6 N2 115.9(3) . . ?
N3 C6 C7 119.9(4) . . ?
N2 C6 C7 124.2(4) . . ?
C8 C7 C6 119.9(4) . . ?
C7 C8 C9 119.5(4) . . ?
C10 C9 C8 118.8(4) . . ?
C9 C10 N3 123.1(4) . . ?
N4 C11 C12 123.0(4) . . ?
C11 C12 C13 118.5(4) . . ?
C14 C13 C12 120.0(4) . . ?
C13 C14 C15 119.4(4) . . ?
N4 C15 N5 113.6(3) . . ?
N4 C15 C14 121.2(3) . . ?
N5 C15 C14 125.1(4) . . ?
N6 C16 N5 115.2(3) . . ?
N6 C16 C17 119.9(3) . . ?
N5 C16 C17 124.5(3) . . ?
C18 C17 C16 119.9(4) . . ?
C17 C18 C19 119.4(4) . . ?
C20 C19 C18 119.2(4) . . ?
N6 C20 C19 122.7(4) . . ?
N7 C21 C22 123.3(4) . . ?
C21 C22 C23 118.7(4) . . ?
C24 C23 C22 119.5(4) . . ?
C23 C24 C25 119.6(4) . . ?
N7 C25 N8 113.9(3) . . ?
N7 C25 C24 120.0(4) . . ?
N8 C25 C24 125.9(4) . . ?
N9 C26 N8 114.9(3) . . ?
N9 C26 C27 120.1(4) . . ?
N8 C26 C27 124.9(4) . . ?
C28 C27 C26 120.2(4) . . ?
C27 C28 C29 119.6(4) . . ?
C30 C29 C28 118.9(4) . . ?
C29 C30 N9 123.0(4) . . ?
N10 C31 C32 123.3(4) . . ?
C31 C32 C33 118.1(4) . . ?
C34 C33 C32 120.4(4) . . ?
C33 C34 C35 119.3(4) . . ?
N11 C35 N10 113.8(3) . . ?
N11 C35 C34 125.7(4) . . ?
N10 C35 C34 120.5(3) . . ?
N12 C36 N11 115.3(3) . . ?
N12 C36 C37 120.0(3) . . ?
N11 C36 C37 124.5(4) . . ?
C38 C37 C36 120.2(4) . . ?
C37 C38 C39 119.2(4) . . ?
C40 C39 C38 118.5(4) . . ?
N12 C40 C39 123.7(4) . . ?
Cl5 Fe1 Cl6 111.58(7) . . ?
Cl5 Fe1 Cl4 107.66(7) . . ?
Cl6 Fe1 Cl4 108.54(6) . . ?
Cl5 Fe1 Cl3 110.38(7) . . ?
Cl6 Fe1 Cl3 107.34(6) . . ?
Cl4 Fe1 Cl3 111.35(6) . . ?
Cl7 C41 Cl8 111.4(3) . . ?
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 Cr2 2.0090(12) . ?
Cr1 N7 2.101(3) . ?
Cr1 N4 2.108(3) . ?
Cr1 N10 2.119(3) . ?
Cr1 N1 2.124(3) . ?
Cr1 Cl1 2.4460(15) . ?
Cr2 N8 2.004(3) . ?
Cr2 N11 2.004(3) . ?
Cr2 N5 2.014(3) . ?
Cr2 N2 2.017(3) . ?
Cr2 Cr3 2.5618(13) . ?
Cr3 N3 2.087(3) . ?
Cr3 N12 2.088(3) . ?
Cr3 N9 2.088(3) . ?
Cr3 N6 2.091(3) . ?
Cr3 Cl2 2.2779(15) . ?
N1 C1 1.355(5) . ?
N1 C5 1.362(5) . ?
N2 C6 1.379(5) . ?
N2 C5 1.379(5) . ?
N3 C6 1.357(5) . ?
N3 C10 1.361(5) . ?
N4 C11 1.358(5) . ?
N4 C15 1.363(5) . ?
N5 C16 1.370(5) . ?
N5 C15 1.381(5) . ?
N6 C16 1.360(5) . ?
N6 C20 1.362(5) . ?
N7 C21 1.349(5) . ?
N7 C25 1.366(5) . ?
N8 C25 1.374(5) . ?
N8 C26 1.377(5) . ?
N9 C26 1.366(5) . ?
N9 C30 1.369(5) . ?
N10 C31 1.360(5) . ?
N10 C35 1.375(5) . ?
N11 C35 1.372(5) . ?
N11 C36 1.391(5) . ?
N12 C40 1.359(5) . ?
N12 C36 1.362(5) . ?
C1 C2 1.375(6) . ?
C2 C3 1.386(7) . ?
C3 C4 1.364(6) . ?
C4 C5 1.412(6) . ?
C6 C7 1.410(6) . ?
C7 C8 1.371(6) . ?
C8 C9 1.385(6) . ?
C9 C10 1.358(6) . ?
C11 C12 1.375(6) . ?
C12 C13 1.382(6) . ?
C13 C14 1.367(6) . ?
C14 C15 1.399(6) . ?
C16 C17 1.415(6) . ?
C17 C18 1.369(6) . ?
C18 C19 1.388(6) . ?
C19 C20 1.363(6) . ?
C21 C22 1.366(6) . ?
C22 C23 1.389(6) . ?
C23 C24 1.379(6) . ?
C24 C25 1.411(6) . ?
C26 C27 1.403(6) . ?
C27 C28 1.363(6) . ?
C28 C29 1.388(7) . ?
C29 C30 1.358(6) . ?
C31 C32 1.368(6) . ?
C32 C33 1.394(6) . ?
C33 C34 1.367(6) . ?
C34 C35 1.406(5) . ?
C36 C37 1.409(5) . ?
C37 C38 1.371(6) . ?
C38 C39 1.394(6) . ?
C39 C40 1.359(6) . ?
Fe1 Cl5 2.190(2) . ?
Fe1 Cl6 2.1961(14) . ?
Fe1 Cl4 2.197(2) . ?
Fe1 Cl3 2.203(2) . ?
C41 Cl7 1.738(6) . ?
C41 Cl8 1.754(6) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cr1 Cr3 N3 -45.68(12) . . . . ?
N4 Cr1 Cr3 N6 -48.12(12) . . . . ?
N7 Cr1 Cr3 N9 -45.30(12) . . . . ?
N10 Cr1 Cr3 N12 -43.84(12) . . . . ?
