#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:30:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180082 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/28/7052823.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_7052823
loop_
_publ_author_name
'Konarev, Dmitri V.'
'Zorina, Leokadia V.'
'Khasanov, Salavat S.'
'Hakimova, El'za U.'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Structure and magnetic properties of ionic compound
 (Cp*2Cr+)·(FeIPc−)·(C6H4Cl2)4 containing negatively
 charged iron phthalocyanine
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              48
_journal_paper_doi               10.1039/c1nj20858f
_journal_volume                  36
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C20 H30 Cr, C32 H16 Fe N8, 4(C6 H4 Cl2)'
_chemical_formula_sum            'C76 H62 Cl8 Cr Fe N8'
_chemical_formula_weight         1478.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and WinGX routine-INITIALISE'
_cell_angle_alpha                98.283(7)
_cell_angle_beta                 110.587(9)
_cell_angle_gamma                106.472(9)
_cell_formula_units_Z            1
_cell_length_a                   10.5331(12)
_cell_length_b                   12.3100(11)
_cell_length_c                   14.9616(13)
_cell_measurement_reflns_used    7626
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      29.604
_cell_measurement_theta_min      1.7811
_cell_volume                     1676.1(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_molecular_graphics    'WinGX (L.J. Farrugia, 1999)'
_computing_publication_material  'WinGX (L.J. Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (A. Altomare et al, 1993)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17996
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.77
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.564
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         17996
_refine_ls_number_restraints     455
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.0974
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0701P)²+4.9751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2153
_refine_ls_wR_factor_ref         0.2338
_reflns_number_gt                12161
_reflns_number_total             17996
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1nj20858f.txt
_cod_data_source_block           FePc_Cp*2Cr_C6H4Cl2_150K
_cod_database_code               7052823
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.5000 0.0000 0.02123(18) Uani 1 2 d S . .
N1 N 0.5054(3) 0.3768(2) 0.0653(2) 0.0235(6) Uani 1 1 d . . .
N2 N 0.5910(3) 0.6153(2) 0.1263(2) 0.0220(6) Uani 1 1 d . . .
N3 N 0.6217(3) 0.4914(2) 0.2385(2) 0.0263(6) Uani 1 1 d . . .
N4 N 0.6073(3) 0.7963(3) 0.0757(2) 0.0264(7) Uani 1 1 d . . .
C1 C 0.4545(4) 0.2571(3) 0.0203(3) 0.0252(8) Uani 1 1 d . . .
C2 C 0.4808(4) 0.1940(3) 0.0953(3) 0.0266(8) Uani 1 1 d . . .
C3 C 0.5510(4) 0.2789(3) 0.1871(3) 0.0267(8) Uani 1 1 d . . .
C4 C 0.5624(4) 0.3914(3) 0.1662(2) 0.0246(8) Uani 1 1 d . . .
C5 C 0.6318(4) 0.5931(3) 0.2177(2) 0.0252(7) Uani 1 1 d . . .
C6 C 0.6968(4) 0.7035(3) 0.2957(3) 0.0296(8) Uani 1 1 d . . .
C7 C 0.6945(4) 0.7924(3) 0.2486(3) 0.0294(8) Uani 1 1 d . . .
C8 C 0.6279(4) 0.7362(3) 0.1429(3) 0.0255(8) Uani 1 1 d . . .
C9 C 0.4545(4) 0.0753(3) 0.0908(3) 0.0333(9) Uani 1 1 d . . .
H9 H 0.4067 0.0179 0.0303 0.040 Uiso 1 1 calc R . .
C10 C 0.5013(5) 0.0459(4) 0.1784(3) 0.0393(10) Uani 1 1 d . . .
H10 H 0.4850 -0.0329 0.1765 0.047 Uiso 1 1 calc R . .
C11 C 0.5720(5) 0.1289(4) 0.2695(3) 0.0395(10) Uani 1 1 d . . .
H11 H 0.6027 0.1051 0.3272 0.047 Uiso 1 1 calc R . .
C12 C 0.5978(4) 0.2484(4) 0.2758(3) 0.0342(9) Uani 1 1 d . . .
H12 H 0.6441 0.3049 0.3368 0.041 Uiso 1 1 calc R . .
C13 C 0.7514(4) 0.7279(4) 0.3988(3) 0.0391(10) Uani 1 1 d . . .
H13 H 0.7507 0.6681 0.4304 0.047 Uiso 1 1 calc R . .
C14 C 0.8067(5) 0.8447(4) 0.4521(3) 0.0451(11) Uani 1 1 d . . .
H14 H 0.8449 0.8635 0.5210 0.054 Uiso 1 1 calc R . .
C15 C 0.8072(5) 0.9351(4) 0.4060(3) 0.0467(12) Uani 1 1 d . . .
H15 H 0.8456 1.0127 0.4444 0.056 Uiso 1 1 calc R . .
C16 C 0.7505(4) 0.9106(4) 0.3025(3) 0.0372(10) Uani 1 1 d . . .
H16 H 0.7500 0.9703 0.2708 0.045 Uiso 1 1 calc R . .
Cr1 Cr 0.0000 0.5000 0.0000 0.0259(2) Uani 1 2 d S . .
C21A C 0.129(3) 0.5018(10) -0.0855(11) 0.039(2) Uani 0.60 1 d PU A 1
C22A C 0.138(2) 0.4163(10) -0.0327(8) 0.0336(19) Uani 0.60 1 d PU A 1
C23A C 0.2063(15) 0.4764(9) 0.0715(7) 0.0326(17) Uani 0.60 1 d PU A 1
C24A C 0.2335(17) 0.5970(7) 0.0802(8) 0.0261(16) Uani 0.60 1 d PU A 1
C25A C 0.189(2) 0.6176(11) -0.0140(7) 0.0269(18) Uani 0.60 1 d PU A 1
C26A C 0.0677(15) 0.4813(9) -0.1954(8) 0.054(3) Uani 0.60 1 d PU A 1
H26A H 0.0315 0.3984 -0.2268 0.081 Uiso 0.60 1 calc PR A 1
H26B H 0.1425 0.5215 -0.2143 0.081 Uiso 0.60 1 calc PR A 1
H26C H -0.0102 0.5106 -0.2158 0.081 Uiso 0.60 1 calc PR A 1
C27A C 0.0919(12) 0.2861(8) -0.0749(8) 0.063(3) Uani 0.60 1 d PU A 1
H27A H 0.0486 0.2669 -0.1460 0.095 Uiso 0.60 1 calc PR A 1
H27B H 0.0224 0.2449 -0.0522 0.095 Uiso 0.60 1 calc PR A 1
H27C H 0.1752 0.2631 -0.0534 0.095 Uiso 0.60 1 calc PR A 1
C28A C 0.2354(11) 0.4161(9) 0.1541(7) 0.060(3) Uani 0.60 1 d PU A 1
H28A H 0.2812 0.4741 0.2171 0.090 Uiso 0.60 1 calc PR A 1
H28B H 0.2983 0.3745 0.1494 0.090 Uiso 0.60 1 calc PR A 1
H28C H 0.1452 0.3617 0.1481 0.090 Uiso 0.60 1 calc PR A 1
C29A C 0.3013(10) 0.6912(8) 0.1790(6) 0.046(2) Uani 0.60 1 d PU A 1
H29A H 0.3231 0.6553 0.2326 0.069 Uiso 0.60 1 calc PR A 1
H29B H 0.2342 0.7291 0.1820 0.069 Uiso 0.60 1 calc PR A 1
H29C H 0.3893 0.7486 0.1845 0.069 Uiso 0.60 1 calc PR A 1
C30A C 0.2028(14) 0.7337(9) -0.0349(8) 0.048(2) Uani 0.60 1 d PU A 1
H30A H 0.2507 0.7946 0.0266 0.072 Uiso 0.60 1 calc PR A 1
H30B H 0.1078 0.7347 -0.0711 0.072 Uiso 0.60 1 calc PR A 1
H30C H 0.2587 0.7470 -0.0736 0.072 Uiso 0.60 1 calc PR A 1
C21B C 0.133(4) 0.5259(14) -0.0856(16) 0.028(3) Uani 0.40 1 d PU A 2
C22B C 0.130(4) 0.4168(17) -0.0591(10) 0.034(3) Uani 0.40 1 d PU A 2
C23B C 0.189(3) 0.4430(12) 0.0472(12) 0.036(3) Uani 0.40 1 d PU A 2
C24B C 0.235(3) 0.5662(15) 0.0862(12) 0.039(3) Uani 0.40 1 d PU A 2
C25B C 0.205(4) 0.6126(17) 0.0061(13) 0.038(4) Uani 0.40 1 d PU A 2
C26B C 0.079(2) 0.5333(14) -0.1919(11) 0.050(4) Uani 0.40 1 d PU A 2
H26D H 0.0925 0.6136 -0.1926 0.075 Uiso 0.40 1 calc PR A 2
H26E H -0.0228 0.4859 -0.2264 0.075 Uiso 0.40 1 calc PR A 2
H26F H 0.1320 0.5049 -0.2242 0.075 Uiso 0.40 1 calc PR A 2
C27B C 0.0655(19) 0.2945(12) -0.1268(10) 0.053(4) Uani 0.40 1 d PU A 2
H27D H 0.0337 0.2978 -0.1945 0.080 Uiso 0.40 1 calc PR A 2
H27E H -0.0161 0.2490 -0.1164 0.080 Uiso 0.40 1 calc PR A 2
H27F H 0.1373 0.2582 -0.1128 0.080 Uiso 0.40 1 calc PR A 2
C28B C 0.1986(16) 0.3583(13) 0.1064(11) 0.057(3) Uani 0.40 1 d PU A 2
H28D H 0.2424 0.3993 0.1756 0.086 Uiso 0.40 1 calc PR A 2
H28E H 0.2569 0.3162 0.0929 0.086 Uiso 0.40 1 calc PR A 2
H28F H 0.1028 0.3037 0.0895 0.086 Uiso 0.40 1 calc PR A 2
C29B C 0.305(2) 0.6375(13) 0.1911(11) 0.059(4) Uani 0.40 1 d PU A 2
H29D H 0.3167 0.5866 0.2339 0.088 Uiso 0.40 1 calc PR A 2
H29E H 0.2451 0.6787 0.2031 0.088 Uiso 0.40 1 calc PR A 2
H29F H 0.3984 0.6932 0.2041 0.088 Uiso 0.40 1 calc PR A 2
C30B C 0.228(2) 0.7420(14) 0.0059(12) 0.053(4) Uani 0.40 1 d PU A 2
H30D H 0.1917 0.7470 -0.0613 0.079 Uiso 0.40 1 calc PR A 2
H30E H 0.3295 0.7889 0.0395 0.079 Uiso 0.40 1 calc PR A 2
H30F H 0.1759 0.7704 0.0394 0.079 Uiso 0.40 1 calc PR A 2
Cl1 Cl 0.2906(4) 0.2847(4) 0.3545(2) 0.1332(14) Uani 0.65 1 d PDU B 1
Cl2 Cl -0.0383(3) 0.2324(3) 0.3188(2) 0.0993(9) Uani 0.65 1 d PDU B 1
C1S C 0.1504(7) 0.1797(4) 0.2554(4) 0.0813(11) Uiso 0.65 1 d PGD B 1
C2S C 0.0054(8) 0.1545(6) 0.2387(5) 0.0813(11) Uiso 0.65 1 d PGD B 1
C3S C -0.1035(6) 0.0683(7) 0.1548(6) 0.0813(11) Uiso 0.65 1 d PGD B 1
H3S H -0.2006 0.0514 0.1436 0.098 Uiso 0.65 1 calc PR B 1
C4S C -0.0675(6) 0.0071(5) 0.0877(4) 0.0813(11) Uiso 0.65 1 d PGD B 1
H4S H -0.1404 -0.0506 0.0315 0.098 Uiso 0.65 1 calc PR B 1
C5S C 0.0775(7) 0.0323(6) 0.1044(4) 0.0813(11) Uiso 0.65 1 d PGD B 1
H5S H 0.1016 -0.0086 0.0595 0.098 Uiso 0.65 1 calc PR B 1
C6S C 0.1865(6) 0.1186(6) 0.1883(5) 0.0813(11) Uiso 0.65 1 d PGD B 1
H6S H 0.2835 0.1354 0.1994 0.098 Uiso 0.65 1 calc PR B 1
Cl11 Cl 0.2000(15) 0.0824(11) 0.1837(10) 0.171(5) Uani 0.25 1 d PDU C 2
Cl12 Cl -0.0997(13) 0.0452(10) 0.1546(8) 0.139(4) Uani 0.25 1 d PDU C 2
C11S C 0.1751(18) 0.1841(11) 0.2572(9) 0.0813(11) Uiso 0.25 1 d PGD C 2
C12S C 0.0330(16) 0.1664(11) 0.2448(10) 0.0813(11) Uiso 0.25 1 d PGD C 2
C13S C 0.0044(16) 0.2473(15) 0.3025(12) 0.0813(11) Uiso 0.25 1 d PGD C 2
H13S H -0.0907 0.2354 0.2943 0.098 Uiso 0.25 1 calc PR C 2
C14S C 0.118(2) 0.3459(13) 0.3726(12) 0.0813(11) Uiso 0.25 1 d PGD C 2
H14S H 0.0988 0.4000 0.4111 0.098 Uiso 0.25 1 calc PR C 2
C15S C 0.2601(17) 0.3637(12) 0.3849(11) 0.0813(11) Uiso 0.25 1 d PGD C 2
H15S H 0.3361 0.4297 0.4318 0.098 Uiso 0.25 1 calc PR C 2
C16S C 0.2887(15) 0.2828(14) 0.3272(12) 0.0813(11) Uiso 0.25 1 d PGD C 2
H16S H 0.3838 0.2947 0.3355 0.098 Uiso 0.25 1 calc PR C 2
Cl51 Cl 0.041(2) 0.3608(19) 0.3674(15) 0.113(7) Uani 0.10 1 d PDU D 3
Cl52 Cl 0.357(2) 0.3899(16) 0.3868(14) 0.097(6) Uani 0.10 1 d PDU D 3
C51S C 0.071(3) 0.2539(18) 0.3069(15) 0.0813(11) Uiso 0.10 1 d PGD D 3
C52S C 0.208(2) 0.2612(17) 0.3127(15) 0.0813(11) Uiso 0.10 1 d PGD D 3
C53S C 0.225(3) 0.168(2) 0.260(2) 0.0813(11) Uiso 0.10 1 d PGD D 3
H53S H 0.3165 0.1726 0.2638 0.098 Uiso 0.10 1 calc PR D 3
C54S C 0.105(4) 0.067(2) 0.201(3) 0.0813(11) Uiso 0.10 1 d PGD D 3
H54S H 0.1157 0.0040 0.1659 0.098 Uiso 0.10 1 calc PR D 3
C55S C -0.032(3) 0.059(2) 0.195(3) 0.0813(11) Uiso 0.10 1 d PGD D 3
H55S H -0.1130 -0.0083 0.1561 0.098 Uiso 0.10 1 calc PR D 3
C56S C -0.049(2) 0.153(2) 0.248(2) 0.0813(11) Uiso 0.10 1 d PGD D 3
H56S H -0.1407 0.1480 0.2443 0.098 Uiso 0.10 1 calc PR D 3
Cl21 Cl 0.8962(5) 0.3407(4) 0.5397(3) 0.1054(14) Uani 0.50 1 d PDU E 1
Cl22 Cl 0.5718(7) 0.2801(6) 0.5263(4) 0.162(2) Uani 0.50 1 d PDU E 1
C21S C 0.8135(8) 0.2348(7) 0.5808(7) 0.0736(11) Uiso 0.50 1 d PGD E 1
C22S C 0.6710(8) 0.2033(7) 0.5715(7) 0.0736(11) Uiso 0.50 1 d PGD E 1
C23S C 0.6147(7) 0.1111(7) 0.6069(7) 0.0736(11) Uiso 0.50 1 d PGD E 1
H23S H 0.5193 0.0900 0.6007 0.088 Uiso 0.50 1 calc PR E 1
C24S C 0.7009(8) 0.0504(6) 0.6515(7) 0.0736(11) Uiso 0.50 1 d PGD E 1
H24S H 0.6633 -0.0113 0.6751 0.088 Uiso 0.50 1 calc PR E 1
C25S C 0.8435(8) 0.0819(7) 0.6608(6) 0.0736(11) Uiso 0.50 1 d PGD E 1
H25S H 0.9012 0.0413 0.6906 0.088 Uiso 0.50 1 calc PR E 1
C26S C 0.8998(6) 0.1741(7) 0.6254(7) 0.0736(11) Uiso 0.50 1 d PGD E 1
H26S H 0.9952 0.1952 0.6316 0.088 Uiso 0.50 1 calc PR E 1
Cl31 Cl 0.9300(11) 0.4220(8) 0.5408(7) 0.133(3) Uani 0.30 1 d PDU F 2
Cl32 Cl 0.6367(11) 0.4245(8) 0.5385(7) 0.153(3) Uani 0.30 1 d PDU F 2
C31S C 0.8176(13) 0.3034(10) 0.5647(12) 0.0736(11) Uiso 0.30 1 d PGD F 2
C32S C 0.6806(14) 0.2984(10) 0.5572(12) 0.0736(11) Uiso 0.30 1 d PGD F 2
C33S C 0.5934(12) 0.2045(12) 0.5760(13) 0.0736(11) Uiso 0.30 1 d PGD F 2
H33S H 0.5018 0.2012 0.5710 0.088 Uiso 0.30 1 calc PR F 2
C34S C 0.6432(14) 0.1156(10) 0.6023(12) 0.0736(11) Uiso 0.30 1 d PGD F 2
H34S H 0.5848 0.0528 0.6149 0.088 Uiso 0.30 1 calc PR F 2
C35S C 0.7802(15) 0.1206(11) 0.6098(12) 0.0736(11) Uiso 0.30 1 d PGD F 2
H35S H 0.8135 0.0611 0.6274 0.088 Uiso 0.30 1 calc PR F 2
C36S C 0.8674(12) 0.2145(12) 0.5910(12) 0.0736(11) Uiso 0.30 1 d PGD F 2
H36S H 0.9590 0.2178 0.5960 0.088 Uiso 0.30 1 calc PR F 2
Cl41 Cl 0.7421(13) 0.0754(10) 0.6274(8) 0.118(4) Uani 0.20 1 d PDU G 3
Cl42 Cl 0.5141(12) 0.1736(10) 0.5747(8) 0.125(4) Uani 0.20 1 d PDU G 3
C41S C 0.7801(19) 0.1964(14) 0.5859(18) 0.0736(11) Uiso 0.20 1 d PGD G 3
C42S C 0.6775(16) 0.2503(16) 0.5687(18) 0.0736(11) Uiso 0.20 1 d PGD G 3
C43S C 0.7081(19) 0.3597(15) 0.5494(17) 0.0736(11) Uiso 0.20 1 d PGD G 3
H43S H 0.6395 0.3957 0.5380 0.088 Uiso 0.20 1 calc PR G 3
C44S C 0.841(2) 0.4152(13) 0.5473(17) 0.0736(11) Uiso 0.20 1 d PGD G 3
H44S H 0.8619 0.4884 0.5343 0.088 Uiso 0.20 1 calc PR G 3
C45S C 0.9439(17) 0.3614(17) 0.5644(19) 0.0736(11) Uiso 0.20 1 d PGD G 3
H45S H 1.0331 0.3986 0.5630 0.088 Uiso 0.20 1 calc PR G 3
C46S C 0.9133(17) 0.2520(17) 0.5837(18) 0.0736(11) Uiso 0.20 1 d PGD G 3
H46S H 0.9819 0.2160 0.5952 0.088 Uiso 0.20 1 calc PR G 3
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'
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'
N N 0.0061 0.0033 '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'
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
N2 Fe1 N2 180.0(2) 2_665 .
N2 Fe1 N1 89.75(11) 2_665 .
N2 Fe1 N1 90.25(11) . .
N2 Fe1 N1 90.25(11) 2_665 2_665
N2 Fe1 N1 89.75(11) . 2_665
N1 Fe1 N1 180.00(15) . 2_665
C4 N1 C1 107.1(3) . .
C4 N1 Fe1 126.1(2) . .
C1 N1 Fe1 126.8(2) . .
C5 N2 C8 107.0(3) . .
C5 N2 Fe1 126.2(2) . .
C8 N2 Fe1 126.8(2) . .
C5 N3 C4 120.8(3) . .
C1 N4 C8 121.4(3) 2_665 .
N4 C1 N1 127.6(3) 2_665 .
N4 C1 C2 122.6(3) 2_665 .
N1 C1 C2 109.8(3) . .
C9 C2 C3 120.2(3) . .
C9 C2 C1 133.2(3) . .
C3 C2 C1 106.5(3) . .
C12 C3 C2 121.6(3) . .
C12 C3 C4 131.8(4) . .
C2 C3 C4 106.6(3) . .
N3 C4 N1 128.1(3) . .
N3 C4 C3 121.8(3) . .
N1 C4 C3 110.1(3) . .
N3 C5 N2 128.6(3) . .
N3 C5 C6 121.7(3) . .
N2 C5 C6 109.8(3) . .
C7 C6 C13 121.3(3) . .
C7 C6 C5 106.6(3) . .
C13 C6 C5 132.0(3) . .
C6 C7 C16 121.5(3) . .
C6 C7 C8 106.8(3) . .
C16 C7 C8 131.8(4) . .
N4 C8 N2 127.6(3) . .
N4 C8 C7 122.6(3) . .
N2 C8 C7 109.8(3) . .
C10 C9 C2 117.9(4) . .
C10 C9 H9 121.1 . .
C2 C9 H9 121.1 . .
C9 C10 C11 122.5(4) . .
C9 C10 H10 118.8 . .
C11 C10 H10 118.8 . .
C10 C11 C12 120.7(4) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C3 C12 C11 117.1(4) . .
C3 C12 H12 121.4 . .
C11 C12 H12 121.4 . .
C14 C13 C6 117.2(4) . .
C14 C13 H13 121.4 . .
C6 C13 H13 121.4 . .
C13 C14 C15 122.1(4) . .
C13 C14 H14 118.9 . .
C15 C14 H14 118.9 . .
C14 C15 C16 120.7(4) . .
C14 C15 H15 119.6 . .
C16 C15 H15 119.6 . .
C7 C16 C15 117.1(4) . .
C7 C16 H16 121.4 . .
C15 C16 H16 121.4 . .
C22A Cr1 C22A 180.0(6) . 2_565
C22A Cr1 C21A 38.1(5) . .
C22A Cr1 C21A 141.9(5) 2_565 .
C22A Cr1 C21A 141.9(5) . 2_565
C22A Cr1 C21A 38.1(5) 2_565 2_565
C21A Cr1 C21A 180.0(7) . 2_565
C22A Cr1 C25B 117.7(8) . 2_565
C22A Cr1 C25B 62.3(8) 2_565 2_565
C21A Cr1 C25B 137.8(7) . 2_565
C21A Cr1 C25B 42.2(7) 2_565 2_565
C22A Cr1 C25B 62.3(8) . .
C22A Cr1 C25B 117.7(8) 2_565 .
C21A Cr1 C25B 42.2(7) . .
C21A Cr1 C25B 137.8(7) 2_565 .
C25B Cr1 C25B 180.0(11) 2_565 .
C22A Cr1 C24B 57.4(7) . .
C22A Cr1 C24B 122.6(7) 2_565 .
C21A Cr1 C24B 64.4(8) . .
C21A Cr1 C24B 115.6(8) 2_565 .
C25B Cr1 C24B 143.1(6) 2_565 .
C25B Cr1 C24B 36.9(6) . .
C22A Cr1 C24B 122.6(7) . 2_565
C22A Cr1 C24B 57.4(7) 2_565 2_565
C21A Cr1 C24B 115.6(8) . 2_565
C21A Cr1 C24B 64.4(8) 2_565 2_565
C25B Cr1 C24B 36.9(6) 2_565 2_565
C25B Cr1 C24B 143.1(6) . 2_565
C24B Cr1 C24B 180.000(2) . 2_565
C22A Cr1 C24A 116.0(5) . 2_565
C22A Cr1 C24A 64.0(5) 2_565 2_565
C21A Cr1 C24A 116.4(6) . 2_565
C21A Cr1 C24A 63.6(6) 2_565 2_565
C25B Cr1 C24A 29.3(5) 2_565 2_565
C25B Cr1 C24A 150.7(5) . 2_565
C24B Cr1 C24A 169.4(5) . 2_565
C24B Cr1 C24A 10.6(5) 2_565 2_565
C22A Cr1 C24A 64.0(5) . .
C22A Cr1 C24A 116.0(5) 2_565 .
C21A Cr1 C24A 63.6(6) . .
C21A Cr1 C24A 116.4(6) 2_565 .
C25B Cr1 C24A 150.7(5) 2_565 .
C25B Cr1 C24A 29.3(5) . .
C24B Cr1 C24A 10.6(5) . .
C24B Cr1 C24A 169.4(5) 2_565 .
C24A Cr1 C24A 180.000(1) 2_565 .
C22A Cr1 C23A 38.8(4) . .
C22A Cr1 C23A 141.2(4) 2_565 .
C21A Cr1 C23A 63.9(6) . .
C21A Cr1 C23A 116.1(6) 2_565 .
C25B Cr1 C23A 123.6(7) 2_565 .
C25B Cr1 C23A 56.4(7) . .
C24B Cr1 C23A 27.3(4) . .
C24B Cr1 C23A 152.7(4) 2_565 .
C24A Cr1 C23A 142.4(3) 2_565 .
C24A Cr1 C23A 37.6(3) . .
C22A Cr1 C23A 141.2(4) . 2_565
C22A Cr1 C23A 38.8(4) 2_565 2_565
C21A Cr1 C23A 116.1(6) . 2_565
C21A Cr1 C23A 63.9(6) 2_565 2_565
C25B Cr1 C23A 56.4(7) 2_565 2_565
C25B Cr1 C23A 123.6(7) . 2_565
C24B Cr1 C23A 152.7(4) . 2_565
C24B Cr1 C23A 27.3(4) 2_565 2_565
C24A Cr1 C23A 37.6(3) 2_565 2_565
C24A Cr1 C23A 142.4(3) . 2_565
C23A Cr1 C23A 180.000(1) . 2_565
C22A C21A C25A 108.6(12) . .
C22A C21A C26A 127.0(10) . .
C25A C21A C26A 124.4(10) . .
C22A C21A Cr1 70.4(13) . .
C25A C21A Cr1 71.7(11) . .
C26A C21A Cr1 123.4(17) . .
C21A C22A C23A 107.7(11) . .
C21A C22A C27A 127.4(10) . .
C23A C22A C27A 124.9(10) . .
C21A C22A Cr1 71.5(13) . .
C23A C22A Cr1 71.8(9) . .
C27A C22A Cr1 123.9(11) . .
C24A C23A C22A 107.4(8) . .
C24A C23A C28A 127.9(9) . .
C22A C23A C28A 124.6(9) . .
C24A C23A Cr1 71.2(8) . .
C22A C23A Cr1 69.4(9) . .
C28A C23A Cr1 122.8(9) . .
C25A C24A C23A 110.6(9) . .
C25A C24A C29A 125.3(8) . .
C23A C24A C29A 124.1(8) . .
C25A C24A Cr1 72.1(9) . .
C23A C24A Cr1 71.2(8) . .
C29A C24A Cr1 123.3(9) . .
C24A C25A C21A 105.7(10) . .
C24A C25A C30A 126.3(9) . .
C21A C25A C30A 128.0(10) . .
C24A C25A Cr1 70.5(9) . .
C21A C25A Cr1 69.1(12) . .
C30A C25A Cr1 125.4(12) . .
C21A C26A H26A 109.5 . .
C21A C26A H26B 109.5 . .
H26A C26A H26B 109.5 . .
C21A C26A H26C 109.5 . .
H26A C26A H26C 109.5 . .
H26B C26A H26C 109.5 . .
C22A C27A H27A 109.5 . .
C22A C27A H27B 109.5 . .
H27A C27A H27B 109.5 . .
C22A C27A H27C 109.5 . .
H27A C27A H27C 109.5 . .
H27B C27A H27C 109.5 . .
C23A C28A H28A 109.5 . .
C23A C28A H28B 109.5 . .
H28A C28A H28B 109.5 . .
C23A C28A H28C 109.5 . .
H28A C28A H28C 109.5 . .
H28B C28A H28C 109.5 . .
C24A C29A H29A 109.5 . .
C24A C29A H29B 109.5 . .
H29A C29A H29B 109.5 . .
C24A C29A H29C 109.5 . .
H29A C29A H29C 109.5 . .
H29B C29A H29C 109.5 . .
C25A C30A H30A 109.5 . .
C25A C30A H30B 109.5 . .
H30A C30A H30B 109.5 . .
C25A C30A H30C 109.5 . .
H30A C30A H30C 109.5 . .
H30B C30A H30C 109.5 . .
C25B C21B C22B 104.3(16) . .
C25B C21B C26B 132.4(15) . .
C22B C21B C26B 123.2(15) . .
C25B C21B Cr1 70.3(19) . .
C22B C21B Cr1 73.3(18) . .
C26B C21B Cr1 125(2) . .
C23B C22B C21B 107.8(15) . .
C23B C22B C27B 123.7(14) . .
C21B C22B C27B 128.2(14) . .
C23B C22B Cr1 69.7(14) . .
C21B C22B Cr1 68.8(18) . .
C27B C22B Cr1 123(2) . .
C24B C23B C22B 108.1(13) . .
C24B C23B C28B 125.1(14) . .
C22B C23B C28B 126.7(13) . .
C24B C23B Cr1 69.8(14) . .
C22B C23B Cr1 72.9(16) . .
C28B C23B Cr1 121.9(16) . .
C25B C24B C23B 106.5(15) . .
C25B C24B C29B 124.2(15) . .
C23B C24B C29B 129.3(14) . .
C25B C24B Cr1 71.4(18) . .
C23B C24B Cr1 72.6(15) . .
C29B C24B Cr1 122.5(19) . .
C24B C25B C21B 113.0(17) . .
C24B C25B C30B 128.3(17) . .
C21B C25B C30B 118.4(14) . .
C24B C25B Cr1 71.7(18) . .
C21B C25B Cr1 72.2(19) . .
C30B C25B Cr1 119(2) . .
C21B C26B H26D 109.5 . .
C21B C26B H26E 109.5 . .
H26D C26B H26E 109.5 . .
C21B C26B H26F 109.5 . .
H26D C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
C22B C27B H27D 109.5 . .
C22B C27B H27E 109.5 . .
H27D C27B H27E 109.5 . .
C22B C27B H27F 109.5 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
C23B C28B H28D 109.5 . .
C23B C28B H28E 109.5 . .
H28D C28B H28E 109.5 . .
C23B C28B H28F 109.5 . .
H28D C28B H28F 109.5 . .
H28E C28B H28F 109.5 . .
C24B C29B H29D 109.5 . .
C24B C29B H29E 109.5 . .
H29D C29B H29E 109.5 . .
C24B C29B H29F 109.5 . .
H29D C29B H29F 109.5 . .
H29E C29B H29F 109.5 . .
C25B C30B H30D 109.5 . .
C25B C30B H30E 109.5 . .
H30D C30B H30E 109.5 . .
C25B C30B H30F 109.5 . .
H30D C30B H30F 109.5 . .
H30E C30B H30F 109.5 . .
C2S C1S C6S 120.0 . .
C2S C1S Cl1 123.4(4) . .
C6S C1S Cl1 116.6(4) . .
C1S C2S C3S 120.0 . .
C1S C2S Cl2 119.8(4) . .
C3S C2S Cl2 120.1(4) . .
C2S C3S C4S 120.0 . .
C2S C3S H3S 120.0 . .
C4S C3S H3S 120.0 . .
C5S C4S C3S 120.0 . .
C5S C4S H4S 120.0 . .
C3S C4S H4S 120.0 . .
C6S C5S C4S 120.0 . .
C6S C5S H5S 120.0 . .
C4S C5S H5S 120.0 . .
C5S C6S C1S 120.0 . .
C5S C6S H6S 120.0 . .
C1S C6S H6S 120.0 . .
C12S C11S C16S 120.0 . .
C12S C11S Cl11 116.9(10) . .
C16S C11S Cl11 123.1(10) . .
C13S C12S C11S 120.0 . .
C13S C12S Cl12 123.3(10) . .
C11S C12S Cl12 116.7(10) . .
C12S C13S C14S 120.0 . .
C12S C13S H13S 120.0 . .
C14S C13S H13S 120.0 . .
C15S C14S C13S 120.0 . .
C15S C14S H14S 120.0 . .
C13S C14S H14S 120.0 . .
C14S C15S C16S 120.0 . .
C14S C15S H15S 120.0 . .
C16S C15S H15S 120.0 . .
C15S C16S C11S 120.0 . .
C15S C16S H16S 120.0 . .
C11S C16S H16S 120.0 . .
C52S C51S C56S 120.0 . .
C52S C51S Cl51 123.4(13) . .
C56S C51S Cl51 116.6(13) . .
C51S C52S C53S 120.0 . .
C51S C52S Cl52 118.7(13) . .
C53S C52S Cl52 121.3(13) . .
C54S C53S C52S 120.0 . .
C54S C53S H53S 120.0 . .
C52S C53S H53S 120.0 . .
C55S C54S C53S 120.0 . .
C55S C54S H54S 120.0 . .
C53S C54S H54S 120.0 . .
C54S C55S C56S 120.0 . .
C54S C55S H55S 120.0 . .
C56S C55S H55S 120.0 . .
C55S C56S C51S 120.0 . .
C55S C56S H56S 120.0 . .
C51S C56S H56S 120.0 . .
C22S C21S C26S 120.0 . .
C22S C21S Cl21 126.0(5) . .
C26S C21S Cl21 113.9(5) . .
C21S C22S C23S 120.0 . .
C21S C22S Cl22 120.5(5) . .
C23S C22S Cl22 119.4(5) . .
C24S C23S C22S 120.0 . .
C24S C23S H23S 120.0 . .
C22S C23S H23S 120.0 . .
C23S C24S C25S 120.0 . .
C23S C24S H24S 120.0 . .
C25S C24S H24S 120.0 . .
C26S C25S C24S 120.0 . .
C26S C25S H25S 120.0 . .
C24S C25S H25S 120.0 . .
C25S C26S C21S 120.0 . .
C25S C26S H26S 120.0 . .
C21S C26S H26S 120.0 . .
C32S C31S C36S 120.0 . .
C32S C31S Cl31 120.7(8) . .
C36S C31S Cl31 119.3(8) . .
C33S C32S C31S 120.0 . .
C33S C32S Cl32 123.2(8) . .
C31S C32S Cl32 116.3(8) . .
C32S C33S C34S 120.0 . .
C32S C33S H33S 120.0 . .
C34S C33S H33S 120.0 . .
C35S C34S C33S 120.0 . .
C35S C34S H34S 120.0 . .
C33S C34S H34S 120.0 . .
C34S C35S C36S 120.0 . .
C34S C35S H35S 120.0 . .
C36S C35S H35S 120.0 . .
C35S C36S C31S 120.0 . .
C35S C36S H36S 120.0 . .
C31S C36S H36S 120.0 . .
C42S C41S C46S 120.0 . .
C42S C41S Cl41 115.4(10) . .
C46S C41S Cl41 123.8(10) . .
C43S C42S C41S 120.0 . .
C43S C42S Cl42 123.7(10) . .
C41S C42S Cl42 116.3(10) . .
C42S C43S C44S 120.0 . .
C42S C43S H43S 120.0 . .
C44S C43S H43S 120.0 . .
C43S C44S C45S 120.0 . .
C43S C44S H44S 120.0 . .
C45S C44S H44S 120.0 . .
C46S C45S C44S 120.0 . .
C46S C45S H45S 120.0 . .
C44S C45S H45S 120.0 . .
C45S C46S C41S 120.0 . .
C45S C46S H46S 120.0 . .
C41S C46S H46S 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 1.920(3) 2_665
Fe1 N2 1.920(3) .
Fe1 N1 1.922(3) .
Fe1 N1 1.922(3) 2_665
N1 C4 1.376(4) .
N1 C1 1.387(4) .
N2 C5 1.375(4) .
N2 C8 1.388(4) .
N3 C5 1.317(4) .
N3 C4 1.334(4) .
N4 C1 1.323(4) 2_665
N4 C8 1.326(5) .
C1 N4 1.323(4) 2_665
C1 C2 1.446(5) .
C2 C9 1.396(5) .
C2 C3 1.400(5) .
C3 C12 1.391(5) .
C3 C4 1.445(5) .
C5 C6 1.460(5) .
C6 C7 1.385(5) .
C6 C13 1.395(5) .
C7 C16 1.398(5) .
C7 C8 1.449(5) .
C9 C10 1.368(6) .
C9 H9 0.9300 .
C10 C11 1.382(6) .
C10 H10 0.9300 .
C11 C12 1.401(6) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.382(6) .
C13 H13 0.9300 .
C14 C15 1.391(6) .
C14 H14 0.9300 .
C15 C16 1.400(6) .
C15 H15 0.9300 .
C16 H16 0.9300 .
Cr1 C22A 2.151(19) .
Cr1 C22A 2.151(19) 2_565
Cr1 C21A 2.17(3) .
Cr1 C21A 2.17(3) 2_565
Cr1 C25B 2.18(3) 2_565
Cr1 C25B 2.18(3) .
Cr1 C24B 2.18(3) .
Cr1 C24B 2.18(3) 2_565
Cr1 C24A 2.182(15) 2_565
Cr1 C24A 2.182(15) .
Cr1 C23A 2.183(14) .
Cr1 C23A 2.183(14) 2_565
C21A C22A 1.409(15) .
C21A C25A 1.466(16) .
C21A C26A 1.492(17) .
C22A C23A 1.440(13) .
C22A C27A 1.502(14) .
C23A C24A 1.408(11) .
C23A C28A 1.515(12) .
C24A C25A 1.407(12) .
C24A C29A 1.527(12) .
C25A C30A 1.484(13) .
C26A H26A 0.9600 .
C26A H26B 0.9600 .
C26A H26C 0.9600 .
C27A H27A 0.9600 .
C27A H27B 0.9600 .
C27A H27C 0.9600 .
C28A H28A 0.9600 .
C28A H28B 0.9600 .
C28A H28C 0.9600 .
C29A H29A 0.9600 .
C29A H29B 0.9600 .
C29A H29C 0.9600 .
C30A H30A 0.9600 .
C30A H30B 0.9600 .
C30A H30C 0.9600 .
C21B C25B 1.41(3) .
C21B C22B 1.45(2) .
C21B C26B 1.52(2) .
C22B C23B 1.437(19) .
C22B C27B 1.50(2) .
C23B C24B 1.417(18) .
C23B C28B 1.465(19) .
C24B C25B 1.38(2) .
C24B C29B 1.48(2) .
C25B C30B 1.54(2) .
C26B H26D 0.9600 .
C26B H26E 0.9600 .
C26B H26F 0.9600 .
C27B H27D 0.9600 .
C27B H27E 0.9600 .
C27B H27F 0.9600 .
C28B H28D 0.9600 .
C28B H28E 0.9600 .
C28B H28F 0.9600 .
C29B H29D 0.9600 .
C29B H29E 0.9600 .
C29B H29F 0.9600 .
C30B H30D 0.9600 .
C30B H30E 0.9600 .
C30B H30F 0.9600 .
Cl1 C1S 1.696(5) .
Cl2 C2S 1.695(5) .
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C2S C3S 1.3900 .
C3S C4S 1.3900 .
C3S H3S 0.9300 .
C4S C5S 1.3900 .
C4S H4S 0.9300 .
C5S C6S 1.3900 .
C5S H5S 0.9300 .
C6S H6S 0.9300 .
Cl11 C11S 1.684(12) .
Cl12 C12S 1.706(11) .
C11S C12S 1.3900 .
C11S C16S 1.3900 .
C12S C13S 1.3900 .
C13S C14S 1.3900 .
C13S H13S 0.9300 .
C14S C15S 1.3900 .
C14S H14S 0.9300 .
C15S C16S 1.3900 .
C15S H15S 0.9300 .
C16S H16S 0.9300 .
Cl51 C51S 1.660(14) .
Cl52 C52S 1.749(14) .
C51S C52S 1.3900 .
C51S C56S 1.3900 .
C52S C53S 1.3900 .
C53S C54S 1.3900 .
C53S H53S 0.9300 .
C54S C55S 1.3900 .
C54S H54S 0.9300 .
C55S C56S 1.3900 .
C55S H55S 0.9300 .
C56S H56S 0.9300 .
Cl21 C21S 1.672(6) .
Cl22 C22S 1.640(6) .
C21S C22S 1.3900 .
C21S C26S 1.3900 .
C22S C23S 1.3900 .
C23S C24S 1.3900 .
C23S H23S 0.9300 .
C24S C25S 1.3900 .
C24S H24S 0.9300 .
C25S C26S 1.3900 .
C25S H25S 0.9300 .
C26S H26S 0.9300 .
Cl31 C31S 1.769(10) .
Cl32 C32S 1.772(10) .
C31S C32S 1.3900 .
C31S C36S 1.3900 .
C32S C33S 1.3900 .
C33S C34S 1.3900 .
C33S H33S 0.9300 .
C34S C35S 1.3900 .
C34S H34S 0.9300 .
C35S C36S 1.3900 .
C35S H35S 0.9300 .
C36S H36S 0.9300 .
Cl41 C41S 1.694(12) .
Cl42 C42S 1.752(12) .
C41S C42S 1.3900 .
C41S C46S 1.3900 .
C42S C43S 1.3900 .
C43S C44S 1.3900 .
C43S H43S 0.9300 .
C44S C45S 1.3900 .
C44S H44S 0.9300 .
C45S C46S 1.3900 .
C45S H45S 0.9300 .
C46S H46S 0.9300 .
