#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:14:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179620 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/84/4508480.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_4508480
loop_
_publ_author_name
'Konarev, Dmitri V.'
'Zorina, Leokadiya V.'
'Ishikawa, Manabu'
'Khasanov, Salavat S.'
'Otsuka, Akihiro'
'Yamochi, Hideki'
'Saito, Gunzi'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Molecular Design of Anionic Phthalocyanines with π--π Stacking Columnar
 Arrangement. Crystal Structures, Optical, and Magnetic Properties of
 Salts with the Iron(I) Hexadecachlorophthalocyanine Anions
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4930
_journal_paper_doi               10.1021/cg401118s
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C36 H30 N P2, C32 Cl16 Fe N8'
_chemical_formula_sum            'C68 H30 Cl16 Fe N9 P2'
_chemical_formula_weight         1658.00
_chemical_name_systematic
;
 ?
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.3950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.0706(2)
_cell_length_b                   21.0079(10)
_cell_length_c                   29.7452(14)
_cell_measurement_reflns_used    6280
_cell_measurement_temperature    90(1)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_volume                     3167.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(1)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            18821
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.08
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  0.8282
_exptl_absorpt_correction_T_min  0.7421
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1658
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         7587
_refine_ls_number_restraints     342
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0457P)²+2.4581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                6355
_reflns_number_total             7587
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg401118s_si_002.cif
_cod_data_source_block           (FePc)(PPN)-90k
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4508480
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_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 0.0000 0.0000 0.0000 0.01736(9) Uani 1 2 d S . .
Cl1 Cl -0.15958(11) -0.29397(2) -0.010324(19) 0.03250(12) Uani 1 1 d . . .
Cl2 Cl -0.56707(12) -0.35725(3) 0.05125(2) 0.03751(14) Uani 1 1 d . . .
Cl3 Cl -0.92850(11) -0.27520(3) 0.110901(19) 0.03581(13) Uani 1 1 d . . .
Cl4 Cl -0.86878(11) -0.12896(3) 0.113600(18) 0.03294(13) Uani 1 1 d . . .
Cl5 Cl -0.88587(11) 0.01899(3) 0.141469(18) 0.03241(12) Uani 1 1 d . . .
Cl6 Cl -1.02146(11) 0.15005(3) 0.181738(18) 0.03783(14) Uani 1 1 d . . .
Cl7 Cl -0.70341(13) 0.27052(3) 0.15556(2) 0.04090(15) Uani 1 1 d . . .
Cl8 Cl -0.27254(12) 0.26262(3) 0.08417(2) 0.03536(13) Uani 1 1 d . . .
N101 N -0.1903(3) -0.07537(8) 0.01725(5) 0.0196(3) Uani 1 1 d . . .
N102 N -0.2144(3) 0.05053(8) 0.03912(5) 0.0194(3) Uani 1 1 d . . .
N103 N -0.4997(3) -0.03051(8) 0.06986(5) 0.0210(3) Uani 1 1 d . . .
N104 N -0.0316(3) 0.15581(8) 0.02666(5) 0.0214(3) Uani 1 1 d . . .
C101 C -0.1447(4) -0.13685(9) 0.00265(6) 0.0213(4) Uani 1 1 d . . .
C102 C -0.3221(4) -0.18074(10) 0.02459(6) 0.0230(4) Uani 1 1 d . . .
C103 C -0.4792(4) -0.14379(10) 0.05267(6) 0.0226(4) Uani 1 1 d . . .
C104 C -0.3937(4) -0.07818(9) 0.04746(6) 0.0201(4) Uani 1 1 d . . .
C105 C -0.4149(4) 0.02849(10) 0.06597(6) 0.0207(4) Uani 1 1 d . . .
C106 C -0.5238(4) 0.08158(10) 0.09130(6) 0.0223(4) Uani 1 1 d . . .
C107 C -0.3867(4) 0.13614(10) 0.07857(6) 0.0228(4) Uani 1 1 d . . .
C108 C -0.1944(4) 0.11588(9) 0.04584(6) 0.0206(4) Uani 1 1 d . . .
C109 C -0.3517(4) -0.24684(10) 0.02290(7) 0.0254(4) Uani 1 1 d . . .
C110 C -0.5379(4) -0.27547(10) 0.05002(7) 0.0279(4) Uani 1 1 d . . .
C111 C -0.6977(4) -0.23852(11) 0.07787(7) 0.0279(4) Uani 1 1 d . . .
C112 C -0.6697(4) -0.17270(10) 0.07918(7) 0.0254(4) Uani 1 1 d . . .
C113 C -0.7191(4) 0.08503(10) 0.12357(6) 0.0252(4) Uani 1 1 d . . .
C114 C -0.7771(4) 0.14418(11) 0.14236(7) 0.0282(5) Uani 1 1 d . . .
C115 C -0.6399(4) 0.19876(11) 0.12966(7) 0.0296(5) Uani 1 1 d . . .
C116 C -0.4433(4) 0.19525(10) 0.09767(7) 0.0261(4) Uani 1 1 d . . .
N1 N 0.3027(14) 0.5188(4) 0.1612(2) 0.0304(13) Uani 0.2557(12) 1 d PU A -1
P11 P 0.0084(11) 0.5146(2) 0.17867(16) 0.0274(6) Uani 0.2557(12) 1 d PU A -1
C201 C -0.105(3) 0.5911(5) 0.1969(6) 0.027(2) Uani 0.2557(12) 1 d PGU A -1
C202 C 0.042(3) 0.6227(7) 0.2299(7) 0.031(3) Uani 0.2557(12) 1 d PGU A -1
H202 H 0.1851 0.6026 0.2440 0.037 Uiso 0.2557(12) 1 calc PR A -1
C203 C -0.024(3) 0.6845(7) 0.2420(6) 0.027(3) Uani 0.2557(12) 1 d PGU A -1
H203 H 0.0741 0.7057 0.2642 0.033 Uiso 0.2557(12) 1 calc PR A -1
C204 C -0.238(3) 0.7146(5) 0.2210(6) 0.027(3) Uani 0.2557(12) 1 d PGU A -1
H204 H -0.2827 0.7559 0.2291 0.032 Uiso 0.2557(12) 1 calc PR A -1
C205 C -0.386(2) 0.6830(5) 0.1880(5) 0.032(3) Uani 0.2557(12) 1 d PGU A -1
H205 H -0.5285 0.7031 0.1739 0.039 Uiso 0.2557(12) 1 calc PR A -1
C206 C -0.319(3) 0.6212(5) 0.1759(5) 0.029(3) Uani 0.2557(12) 1 d PGU A -1
H206 H -0.4176 0.6001 0.1537 0.035 Uiso 0.2557(12) 1 calc PR A -1
C207 C -0.1901(14) 0.4892(4) 0.13126(18) 0.034(3) Uani 0.2557(12) 1 d PGU A -1
C208 C -0.3819(14) 0.4426(4) 0.13639(16) 0.038(2) Uani 0.2557(12) 1 d PGU A -1
H208 H -0.4117 0.4256 0.1647 0.046 Uiso 0.2557(12) 1 calc PR A -1
C209 C -0.5292(13) 0.4216(3) 0.0993(2) 0.038(2) Uani 0.2557(12) 1 d PGU A -1
H209 H -0.6575 0.3905 0.1027 0.046 Uiso 0.2557(12) 1 calc PR A -1
C210 C -0.4846(14) 0.4471(4) 0.05701(17) 0.040(2) Uani 0.2557(12) 1 d PGU A -1
H210 H -0.5831 0.4330 0.0322 0.049 Uiso 0.2557(12) 1 calc PR A -1
C211 C -0.2928(15) 0.4936(4) 0.05187(17) 0.042(2) Uani 0.2557(12) 1 d PGU A -1
H211 H -0.2630 0.5107 0.0236 0.051 Uiso 0.2557(12) 1 calc PR A -1
C212 C -0.1456(14) 0.5147(3) 0.0890(2) 0.038(2) Uani 0.2557(12) 1 d PGU A -1
H212 H -0.0173 0.5458 0.0856 0.045 Uiso 0.2557(12) 1 calc PR A -1
C213 C -0.0341(14) 0.4600(2) 0.22442(16) 0.0232(14) Uani 0.2557(12) 1 d PGU A
-1
C214 C -0.1184(14) 0.4782(2) 0.26662(19) 0.0289(16) Uani 0.2557(12) 1 d PGU A
-1
H214 H -0.1721 0.5199 0.2716 0.035 Uiso 0.2557(12) 1 calc PR A -1
C215 C -0.1225(14) 0.4341(3) 0.30145(15) 0.029(2) Uani 0.2557(12) 1 d PGU A -1
H215 H -0.1789 0.4463 0.3297 0.035 Uiso 0.2557(12) 1 calc PR A -1
C216 C -0.0422(14) 0.3718(2) 0.29407(17) 0.0283(18) Uani 0.2557(12) 1 d PGU A
-1
H216 H -0.0449 0.3423 0.3174 0.034 Uiso 0.2557(12) 1 calc PR A -1
C217 C 0.0421(15) 0.3536(2) 0.2519(2) 0.041(2) Uani 0.2557(12) 1 d PGU A -1
H217 H 0.0958 0.3119 0.2469 0.049 Uiso 0.2557(12) 1 calc PR A -1
C218 C 0.0462(15) 0.3977(3) 0.21703(17) 0.043(3) Uani 0.2557(12) 1 d PGU A -1
H218 H 0.1026 0.3855 0.1888 0.051 Uiso 0.2557(12) 1 calc PR A -1
P12 P 0.6048(6) 0.51864(14) 0.17478(10) 0.0270(4) Uani 0.2557(12) 1 d PU A -1
C219 C 0.719(3) 0.5959(4) 0.1939(5) 0.026(2) Uani 0.2557(12) 1 d PGU A -1
C220 C 0.929(3) 0.6072(6) 0.2237(6) 0.034(3) Uani 0.2557(12) 1 d PGU A -1
H220 H 1.0310 0.5734 0.2345 0.041 Uiso 0.2557(12) 1 calc PR A -1
C221 C 0.987(3) 0.6689(7) 0.2375(7) 0.036(4) Uani 0.2557(12) 1 d PGU A -1
H221 H 1.1277 0.6765 0.2574 0.043 Uiso 0.2557(12) 1 calc PR A -1
C222 C 0.835(3) 0.7195(5) 0.2214(6) 0.026(3) Uani 0.2557(12) 1 d PGU A -1
H222 H 0.8738 0.7608 0.2306 0.032 Uiso 0.2557(12) 1 calc PR A -1
C223 C 0.625(3) 0.7082(4) 0.1916(6) 0.027(2) Uani 0.2557(12) 1 d PGU A -1
H223 H 0.5231 0.7420 0.1808 0.033 Uiso 0.2557(12) 1 calc PR A -1
C224 C 0.567(3) 0.6464(5) 0.1778(5) 0.029(3) Uani 0.2557(12) 1 d PGU A -1
H224 H 0.4264 0.6389 0.1579 0.034 Uiso 0.2557(12) 1 calc PR A -1
C225 C 0.7846(14) 0.4955(4) 0.1263(2) 0.034(2) Uani 0.2557(12) 1 d PGU A -1
C226 C 1.0466(13) 0.5139(3) 0.1226(2) 0.041(2) Uani 0.2557(12) 1 d PGU A -1
H226 H 1.1245 0.5401 0.1443 0.050 Uiso 0.2557(12) 1 calc PR A -1
C227 C 1.1921(12) 0.4930(3) 0.0864(3) 0.054(3) Uani 0.2557(12) 1 d PGU A -1
H227 H 1.3674 0.5052 0.0840 0.065 Uiso 0.2557(12) 1 calc PR A -1
C228 C 1.0756(17) 0.4538(4) 0.0539(3) 0.069(4) Uani 0.2557(12) 1 d PGU A -1
H228 H 1.1729 0.4399 0.0298 0.083 Uiso 0.2557(12) 1 calc PR A -1
C229 C 0.8135(17) 0.4355(4) 0.0576(2) 0.058(4) Uani 0.2557(12) 1 d PGU A -1
H229 H 0.7356 0.4093 0.0359 0.070 Uiso 0.2557(12) 1 calc PR A -1
C230 C 0.6680(13) 0.4564(5) 0.0938(3) 0.058(3) Uani 0.2557(12) 1 d PGU A -1
H230 H 0.4927 0.4441 0.0962 0.069 Uiso 0.2557(12) 1 calc PR A -1
C231 C 0.6852(16) 0.4601(3) 0.21780(19) 0.0313(16) Uani 0.2557(12) 1 d PGU A -1
C232 C 0.7074(17) 0.4766(3) 0.2630(2) 0.038(2) Uani 0.2557(12) 1 d PGU A -1
H232 H 0.6858 0.5187 0.2717 0.046 Uiso 0.2557(12) 1 calc PR A -1
C233 C 0.7619(18) 0.4301(4) 0.29514(16) 0.040(3) Uani 0.2557(12) 1 d PGU A -1
H233 H 0.7768 0.4411 0.3254 0.048 Uiso 0.2557(12) 1 calc PR A -1
C234 C 0.794(2) 0.3671(3) 0.2821(2) 0.055(4) Uani 0.2557(12) 1 d PGU A -1
H234 H 0.8307 0.3360 0.3036 0.067 Uiso 0.2557(12) 1 calc PR A -1
C235 C 0.7720(19) 0.3506(2) 0.2369(2) 0.056(3) Uani 0.2557(12) 1 d PGU A -1
H235 H 0.7936 0.3084 0.2282 0.067 Uiso 0.2557(12) 1 calc PR A -1
C236 C 0.7175(16) 0.3971(3) 0.20477(18) 0.046(2) Uani 0.2557(12) 1 d PGU A -1
H236 H 0.7026 0.3860 0.1745 0.055 Uiso 0.2557(12) 1 calc PR A -1
N2 N 0.3325(15) 0.4913(4) 0.2037(3) 0.0308(14) Uani 0.2443(12) 1 d PU A -2
P21 P 0.0390(12) 0.5011(3) 0.18732(17) 0.0274(6) Uani 0.2443(12) 1 d PU A -2
C301 C -0.080(3) 0.5806(6) 0.1975(6) 0.029(2) Uani 0.2443(12) 1 d PGU A -2
C302 C 0.035(3) 0.6174(9) 0.2315(7) 0.035(4) Uani 0.2443(12) 1 d PGU A -2
H302 H 0.1805 0.6022 0.2478 0.042 Uiso 0.2443(12) 1 calc PR A -2
C303 C -0.068(3) 0.6770(8) 0.2412(7) 0.036(3) Uani 0.2443(12) 1 d PGU A -2
H303 H 0.0081 0.7017 0.2640 0.044 Uiso 0.2443(12) 1 calc PR A -2
C304 C -0.286(3) 0.6998(5) 0.2168(6) 0.043(4) Uani 0.2443(12) 1 d PGU A -2
H304 H -0.3552 0.7396 0.2233 0.051 Uiso 0.2443(12) 1 calc PR A -2
C305 C -0.401(3) 0.6629(5) 0.1828(6) 0.039(3) Uani 0.2443(12) 1 d PGU A -2
H305 H -0.5463 0.6781 0.1665 0.047 Uiso 0.2443(12) 1 calc PR A -2
C306 C -0.297(3) 0.6033(6) 0.1731(5) 0.044(3) Uani 0.2443(12) 1 d PGU A -2
H306 H -0.3740 0.5786 0.1504 0.053 Uiso 0.2443(12) 1 calc PR A -2
C307 C -0.0342(14) 0.4863(3) 0.12850(15) 0.0235(14) Uani 0.2443(12) 1 d PGU A
-2
C308 C -0.1267(15) 0.4275(2) 0.11344(19) 0.0304(17) Uani 0.2443(12) 1 d PGU A
-2
H308 H -0.1570 0.3951 0.1339 0.036 Uiso 0.2443(12) 1 calc PR A -2
C309 C -0.1741(17) 0.4174(3) 0.0678(2) 0.036(2) Uani 0.2443(12) 1 d PGU A -2
H309 H -0.2360 0.3781 0.0577 0.043 Uiso 0.2443(12) 1 calc PR A -2
C310 C -0.1289(17) 0.4659(4) 0.03717(15) 0.031(3) Uani 0.2443(12) 1 d PGU A -2
H310 H -0.1606 0.4592 0.0066 0.038 Uiso 0.2443(12) 1 calc PR A -2
C311 C -0.0363(17) 0.5247(3) 0.05223(18) 0.039(3) Uani 0.2443(12) 1 d PGU A -2
H311 H -0.0061 0.5572 0.0318 0.046 Uiso 0.2443(12) 1 calc PR A -2
C312 C 0.0110(16) 0.5348(2) 0.0979(2) 0.032(2) Uani 0.2443(12) 1 d PGU A -2
H312 H 0.0730 0.5741 0.1080 0.039 Uiso 0.2443(12) 1 calc PR A -2
C313 C -0.1652(14) 0.4512(4) 0.2208(2) 0.031(2) Uani 0.2443(12) 1 d PGU A -2
C314 C -0.4303(14) 0.4434(4) 0.2091(2) 0.043(3) Uani 0.2443(12) 1 d PGU A -2
H314 H -0.4988 0.4619 0.1829 0.052 Uiso 0.2443(12) 1 calc PR A -2
C315 C -0.5930(11) 0.4080(4) 0.2365(2) 0.056(3) Uani 0.2443(12) 1 d PGU A -2
H315 H -0.7704 0.4028 0.2287 0.067 Uiso 0.2443(12) 1 calc PR A -2
C316 C -0.4907(15) 0.3804(4) 0.2756(2) 0.053(3) Uani 0.2443(12) 1 d PGU A -2
H316 H -0.5996 0.3567 0.2940 0.063 Uiso 0.2443(12) 1 calc PR A -2
C317 C -0.2256(16) 0.3882(5) 0.2874(2) 0.052(4) Uani 0.2443(12) 1 d PGU A -2
H317 H -0.1572 0.3697 0.3136 0.063 Uiso 0.2443(12) 1 calc PR A -2
C318 C -0.0629(12) 0.4236(5) 0.2599(3) 0.052(3) Uani 0.2443(12) 1 d PGU A -2
H318 H 0.1145 0.4288 0.2678 0.063 Uiso 0.2443(12) 1 calc PR A -2
P22 P 0.6303(6) 0.50367(15) 0.19118(10) 0.0270(4) Uani 0.2443(12) 1 d PU A -2
C319 C 0.734(4) 0.5834(4) 0.2018(5) 0.029(2) Uani 0.2443(12) 1 d PGU A -2
C320 C 0.949(4) 0.5964(6) 0.2303(6) 0.041(3) Uani 0.2443(12) 1 d PGU A -2
H320 H 1.0423 0.5632 0.2438 0.049 Uiso 0.2443(12) 1 calc PR A -2
C321 C 1.024(3) 0.6591(8) 0.2384(7) 0.040(4) Uani 0.2443(12) 1 d PGU A -2
H321 H 1.1680 0.6678 0.2574 0.048 Uiso 0.2443(12) 1 calc PR A -2
C322 C 0.885(3) 0.7087(5) 0.2181(7) 0.038(4) Uani 0.2443(12) 1 d PGU A -2
H322 H 0.9349 0.7506 0.2236 0.045 Uiso 0.2443(12) 1 calc PR A -2
C323 C 0.670(3) 0.6957(4) 0.1897(7) 0.033(3) Uani 0.2443(12) 1 d PGU A -2
H323 H 0.5761 0.7289 0.1762 0.039 Uiso 0.2443(12) 1 calc PR A -2
C324 C 0.594(3) 0.6331(5) 0.1816(6) 0.029(3) Uani 0.2443(12) 1 d PGU A -2
H324 H 0.4505 0.6244 0.1626 0.035 Uiso 0.2443(12) 1 calc PR A -2
C325 C 0.6959(15) 0.4880(3) 0.13334(16) 0.028(2) Uani 0.2443(12) 1 d PGU A -2
C326 C 0.8343(14) 0.5309(3) 0.1073(2) 0.0270(18) Uani 0.2443(12) 1 d PGU A -2
H326 H 0.9052 0.5675 0.1203 0.032 Uiso 0.2443(12) 1 calc PR A -2
C327 C 0.8668(15) 0.5191(3) 0.0618(2) 0.036(2) Uani 0.2443(12) 1 d PGU A -2
H327 H 0.9594 0.5478 0.0444 0.044 Uiso 0.2443(12) 1 calc PR A -2
C328 C 0.7607(17) 0.4644(4) 0.04232(16) 0.032(2) Uani 0.2443(12) 1 d PGU A -2
H328 H 0.7825 0.4565 0.0119 0.038 Uiso 0.2443(12) 1 calc PR A -2
C329 C 0.6223(15) 0.4214(3) 0.0683(2) 0.0327(18) Uani 0.2443(12) 1 d PGU A -2
H329 H 0.5514 0.3848 0.0553 0.039 Uiso 0.2443(12) 1 calc PR A -2
C330 C 0.5898(15) 0.4332(3) 0.1139(2) 0.0311(18) Uani 0.2443(12) 1 d PGU A -2
H330 H 0.4972 0.4045 0.1313 0.037 Uiso 0.2443(12) 1 calc PR A -2
C331 C 0.8314(14) 0.4527(4) 0.2257(2) 0.029(2) Uani 0.2443(12) 1 d PGU A -2
C332 C 1.0571(15) 0.4248(4) 0.20884(17) 0.040(3) Uani 0.2443(12) 1 d PGU A -2
H332 H 1.1025 0.4318 0.1791 0.048 Uiso 0.2443(12) 1 calc PR A -2
C333 C 1.2149(13) 0.3864(4) 0.2364(2) 0.043(2) Uani 0.2443(12) 1 d PGU A -2
H333 H 1.3659 0.3677 0.2251 0.052 Uiso 0.2443(12) 1 calc PR A -2
C334 C 1.1470(14) 0.3758(4) 0.2808(2) 0.037(2) Uani 0.2443(12) 1 d PGU A -2
H334 H 1.2526 0.3501 0.2992 0.045 Uiso 0.2443(12) 1 calc PR A -2
C335 C 0.9214(15) 0.4038(5) 0.29760(17) 0.039(3) Uani 0.2443(12) 1 d PGU A -2
H335 H 0.8760 0.3967 0.3273 0.047 Uiso 0.2443(12) 1 calc PR A -2
C336 C 0.7635(13) 0.4422(5) 0.2701(2) 0.046(3) Uani 0.2443(12) 1 d PGU A -2
H336 H 0.6126 0.4609 0.2813 0.055 Uiso 0.2443(12) 1 calc PR 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'
P P 0.1023 0.0942 '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'
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
N102 Fe1 N102 180.00(13) 3 .
N102 Fe1 N101 90.10(7) 3 .
N102 Fe1 N101 89.90(7) . .
N102 Fe1 N101 89.90(7) 3 3
N102 Fe1 N101 90.10(7) . 3
N101 Fe1 N101 180.00(10) . 3
C101 N101 C104 107.24(16) . .
C101 N101 Fe1 126.43(13) . .
C104 N101 Fe1 126.32(13) . .
C105 N102 C108 107.37(16) . .
C105 N102 Fe1 126.51(13) . .
C108 N102 Fe1 126.11(13) . .
C105 N103 C104 122.00(17) . .
C108 N104 C101 122.25(17) . 3
N104 C101 N101 127.41(18) 3 .
N104 C101 C102 122.63(18) 3 .
N101 C101 C102 109.95(17) . .
C109 C102 C103 120.61(18) . .
C109 C102 C101 132.94(19) . .
C103 C102 C101 106.43(17) . .
C112 C103 C102 120.32(19) . .
C112 C103 C104 133.06(19) . .
C102 C103 C104 106.61(17) . .
N103 C104 N101 127.71(18) . .
N103 C104 C103 122.51(17) . .
N101 C104 C103 109.76(17) . .
N103 C105 N102 127.55(18) . .
N103 C105 C106 122.96(17) . .
N102 C105 C106 109.49(17) . .
C113 C106 C107 120.60(19) . .
C113 C106 C105 132.6(2) . .
C107 C106 C105 106.81(17) . .
C106 C107 C116 120.65(19) . .
C106 C107 C108 106.66(17) . .
C116 C107 C108 132.7(2) . .
N104 C108 N102 127.67(17) . .
N104 C108 C107 122.66(18) . .
N102 C108 C107 109.66(17) . .
C110 C109 C102 118.8(2) . .
C110 C109 Cl1 119.07(17) . .
C102 C109 Cl1 122.09(16) . .
C109 C110 C111 120.74(19) . .
C109 C110 Cl2 120.12(18) . .
C111 C110 Cl2 119.10(16) . .
C112 C111 C110 120.35(19) . .
C112 C111 Cl3 119.86(17) . .
C110 C111 Cl3 119.79(17) . .
C111 C112 C103 119.16(19) . .
C111 C112 Cl4 119.10(16) . .
C103 C112 Cl4 121.74(17) . .
C114 C113 C106 118.7(2) . .
C114 C113 Cl5 119.02(16) . .
C106 C113 Cl5 122.26(17) . .
C113 C114 C115 120.72(19) . .
C113 C114 Cl6 119.70(18) . .
C115 C114 Cl6 119.59(16) . .
C116 C115 C114 120.58(19) . .
C116 C115 Cl7 119.61(18) . .
C114 C115 Cl7 119.74(17) . .
C115 C116 C107 118.7(2) . .
C115 C116 Cl8 119.32(16) . .
C107 C116 Cl8 121.92(17) . .
P12 N1 P11 145.9(5) . .
N1 P11 C207 105.8(5) . .
N1 P11 C201 111.0(7) . .
C207 P11 C201 109.0(6) . .
N1 P11 C213 114.4(4) . .
C207 P11 C213 109.3(4) . .
C201 P11 C213 107.3(7) . .
C202 C201 C206 120.0 . .
C202 C201 P11 118.1(8) . .
C206 C201 P11 121.7(8) . .
C203 C202 C201 120.0 . .
C204 C203 C202 120.0 . .
C205 C204 C203 120.0 . .
C206 C205 C204 120.0 . .
C205 C206 C201 120.0 . .
C208 C207 C212 120.0 . .
C208 C207 P11 120.2(5) . .
C212 C207 P11 119.7(5) . .
C209 C208 C207 120.0 . .
C208 C209 C210 120.0 . .
C211 C210 C209 120.0 . .
C210 C211 C212 120.0 . .
C211 C212 C207 120.0 . .
C214 C213 C218 120.0 . .
C214 C213 P11 123.6(4) . .
C218 C213 P11 116.1(4) . .
C215 C214 C213 120.0 . .
C216 C215 C214 120.0 . .
C215 C216 C217 120.0 . .
C218 C217 C216 120.0 . .
C217 C218 C213 120.0 . .
N1 P12 C225 107.7(4) . .
N1 P12 C219 112.4(6) . .
C225 P12 C219 109.3(6) . .
N1 P12 C231 112.5(4) . .
C225 P12 C231 105.9(4) . .
C219 P12 C231 108.8(5) . .
C220 C219 C224 120.0 . .
C220 C219 P12 126.0(7) . .
C224 C219 P12 113.9(7) . .
C221 C220 C219 120.0 . .
C220 C221 C222 120.0 . .
C221 C222 C223 120.0 . .
C222 C223 C224 120.0 . .
C223 C224 C219 120.0 . .
C226 C225 C230 120.0 . .
C226 C225 P12 119.6(4) . .
C230 C225 P12 120.3(4) . .
C227 C226 C225 120.0 . .
C226 C227 C228 120.0 . .
C229 C228 C227 120.0 . .
C228 C229 C230 120.0 . .
C229 C230 C225 120.0 . .
C232 C231 C236 120.0 . .
C232 C231 P12 121.6(4) . .
C236 C231 P12 118.4(4) . .
C233 C232 C231 120.0 . .
C232 C233 C234 120.0 . .
C235 C234 C233 120.0 . .
C234 C235 C236 120.0 . .
C235 C236 C231 120.0 . .
P21 N2 P22 143.8(6) . .
N2 P21 C313 107.8(4) . .
N2 P21 C301 112.9(7) . .
C313 P21 C301 104.4(8) . .
N2 P21 C307 116.7(5) . .
C313 P21 C307 109.2(5) . .
C301 P21 C307 105.1(6) . .
C302 C301 C306 120.0 . .
C302 C301 P21 120.2(8) . .
C306 C301 P21 119.7(8) . .
C303 C302 C301 120.0 . .
C302 C303 C304 120.0 . .
C305 C304 C303 120.0 . .
C304 C305 C306 120.0 . .
C305 C306 C301 120.0 . .
C308 C307 C312 120.0 . .
C308 C307 P21 121.7(4) . .
C312 C307 P21 118.3(4) . .
C309 C308 C307 120.0 . .
C308 C309 C310 120.0 . .
C311 C310 C309 120.0 . .
C310 C311 C312 120.0 . .
C311 C312 C307 120.0 . .
C314 C313 C318 120.0 . .
C314 C313 P21 119.8(4) . .
C318 C313 P21 120.0(4) . .
C315 C314 C313 120.0 . .
C314 C315 C316 120.0 . .
C317 C316 C315 120.0 . .
C318 C317 C316 120.0 . .
C317 C318 C313 120.0 . .
N2 P22 C319 113.0(7) . .
N2 P22 C331 107.5(4) . .
C319 P22 C331 107.4(6) . .
N2 P22 C325 113.3(4) . .
C319 P22 C325 106.4(6) . .
C331 P22 C325 109.0(4) . .
C320 C319 C324 120.0 . .
C320 C319 P22 121.1(8) . .
C324 C319 P22 118.9(8) . .
C321 C320 C319 120.0 . .
C322 C321 C320 120.0 . .
C321 C322 C323 120.0 . .
C324 C323 C322 120.0 . .
C323 C324 C319 120.0 . .
C326 C325 C330 120.0 . .
C326 C325 P22 121.6(4) . .
C330 C325 P22 118.3(4) . .
C327 C326 C325 120.0 . .
C328 C327 C326 120.0 . .
C327 C328 C329 120.0 . .
C330 C329 C328 120.0 . .
C329 C330 C325 120.0 . .
C332 C331 C336 120.0 . .
C332 C331 P22 120.6(4) . .
C336 C331 P22 119.3(4) . .
C333 C332 C331 120.0 . .
C332 C333 C334 120.0 . .
C335 C334 C333 120.0 . .
C334 C335 C336 120.0 . .
C335 C336 C331 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N102 1.9299(16) 3
Fe1 N102 1.9299(16) .
Fe1 N101 1.9301(16) .
Fe1 N101 1.9301(16) 3
Cl1 C109 1.718(2) .
Cl2 C110 1.725(2) .
Cl3 C111 1.727(2) .
Cl4 C112 1.721(2) .
Cl5 C113 1.716(2) .
Cl6 C114 1.730(2) .
Cl7 C115 1.727(2) .
Cl8 C116 1.712(2) .
N101 C101 1.384(2) .
N101 C104 1.385(2) .
N102 C105 1.387(2) .
N102 C108 1.391(2) .
N103 C105 1.318(3) .
N103 C104 1.324(3) .
N104 C108 1.317(3) .
N104 C101 1.325(3) 3
C101 N104 1.325(3) 3
C101 C102 1.454(3) .
C102 C109 1.397(3) .
C102 C103 1.403(3) .
C103 C112 1.400(3) .
C103 C104 1.454(3) .
C105 C106 1.462(3) .
C106 C113 1.398(3) .
C106 C107 1.398(3) .
C107 C116 1.398(3) .
C107 C108 1.458(3) .
C109 C110 1.393(3) .
C110 C111 1.406(3) .
C111 C112 1.391(3) .
C113 C114 1.397(3) .
C114 C115 1.398(3) .
C115 C116 1.396(3) .
N1 P12 1.575(8) .
N1 P11 1.594(9) .
P11 C207 1.794(7) .
P11 C201 1.796(9) .
P11 C213 1.796(6) .
C201 C202 1.3900 .
C201 C206 1.3900 .
C202 C203 1.3900 .
C203 C204 1.3900 .
C204 C205 1.3900 .
C205 C206 1.3900 .
C207 C208 1.3900 .
C207 C212 1.3900 .
C208 C209 1.3900 .
C209 C210 1.3900 .
C210 C211 1.3900 .
C211 C212 1.3900 .
C213 C214 1.3900 .
C213 C218 1.3900 .
C214 C215 1.3900 .
C215 C216 1.3900 .
C216 C217 1.3900 .
C217 C218 1.3900 .
P12 C225 1.792(5) .
P12 C219 1.811(10) .
P12 C231 1.815(6) .
C219 C220 1.3900 .
C219 C224 1.3900 .
C220 C221 1.3900 .
C221 C222 1.3900 .
C222 C223 1.3900 .
C223 C224 1.3900 .
C225 C226 1.3900 .
C225 C230 1.3900 .
C226 C227 1.3900 .
C227 C228 1.3900 .
C228 C229 1.3900 .
C229 C230 1.3900 .
C231 C232 1.3900 .
C231 C236 1.3900 .
C232 C233 1.3900 .
C233 C234 1.3900 .
C234 C235 1.3900 .
C235 C236 1.3900 .
N2 P21 1.569(9) .
N2 P22 1.586(8) .
P21 C313 1.793(7) .
P21 C301 1.802(9) .
P21 C307 1.807(7) .
C301 C302 1.3900 .
C301 C306 1.3900 .
C302 C303 1.3900 .
C303 C304 1.3900 .
C304 C305 1.3900 .
C305 C306 1.3900 .
C307 C308 1.3900 .
C307 C312 1.3900 .
C308 C309 1.3900 .
C309 C310 1.3900 .
C310 C311 1.3900 .
C311 C312 1.3900 .
C313 C314 1.3900 .
C313 C318 1.3900 .
C314 C315 1.3900 .
C315 C316 1.3900 .
C316 C317 1.3900 .
C317 C318 1.3900 .
P22 C319 1.782(10) .
P22 C331 1.785(6) .
P22 C325 1.791(6) .
C319 C320 1.3900 .
C319 C324 1.3900 .
C320 C321 1.3900 .
C321 C322 1.3900 .
C322 C323 1.3900 .
C323 C324 1.3900 .
C325 C326 1.3900 .
C325 C330 1.3900 .
C326 C327 1.3900 .
C327 C328 1.3900 .
C328 C329 1.3900 .
C329 C330 1.3900 .
C331 C332 1.3900 .
C331 C336 1.3900 .
C332 C333 1.3900 .
C333 C334 1.3900 .
C334 C335 1.3900 .
C335 C336 1.3900 .
