#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:14:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179620 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/84/4508481.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_4508481
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                 91.3540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.0842(3)
_cell_length_b                   21.0231(14)
_cell_length_c                   29.8397(19)
_cell_measurement_reflns_used    5460
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_volume                     3188.5(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.869
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            13664
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.05
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.727
_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         0.487
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         7384
_refine_ls_number_restraints     348
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0453P)²+1.7581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                5467
_reflns_number_total             7384
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg401118s_si_003.cif
_cod_data_source_block           (FeCl16Pc)(PPN)-293k
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4508481
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 0.02384(11) Uani 1 2 d S . .
Cl1 Cl -0.15916(14) -0.29357(3) -0.01022(3) 0.04447(18) Uani 1 1 d . . .
Cl2 Cl -0.56494(16) -0.35680(4) 0.05126(3) 0.0511(2) Uani 1 1 d . . .
Cl3 Cl -0.92431(14) -0.27492(4) 0.11087(3) 0.04817(19) Uani 1 1 d . . .
Cl4 Cl -0.86592(13) -0.12885(4) 0.11336(2) 0.04365(18) Uani 1 1 d . . .
Cl5 Cl -0.88369(13) 0.01906(4) 0.14095(2) 0.04438(18) Uani 1 1 d . . .
Cl6 Cl -1.01821(14) 0.14987(4) 0.18123(2) 0.0503(2) Uani 1 1 d . . .
Cl7 Cl -0.70162(16) 0.27015(4) 0.15502(3) 0.0552(2) Uani 1 1 d . . .
Cl8 Cl -0.27201(15) 0.26223(4) 0.08381(3) 0.04814(19) Uani 1 1 d . . .
N101 N -0.1895(4) -0.07527(10) 0.01716(6) 0.0265(4) Uani 1 1 d . . .
N102 N -0.2143(4) 0.05060(10) 0.03892(6) 0.0259(4) Uani 1 1 d . . .
N103 N -0.4986(4) -0.03049(10) 0.06967(6) 0.0276(4) Uani 1 1 d . . .
N104 N -0.0314(4) 0.15570(10) 0.02655(6) 0.0276(4) Uani 1 1 d . . .
C101 C -0.1434(5) -0.13665(12) 0.00277(8) 0.0276(5) Uani 1 1 d . . .
C102 C -0.3211(5) -0.18073(12) 0.02465(8) 0.0290(5) Uani 1 1 d . . .
C103 C -0.4773(5) -0.14354(12) 0.05246(8) 0.0294(5) Uani 1 1 d . . .
C104 C -0.3926(4) -0.07807(12) 0.04742(7) 0.0269(5) Uani 1 1 d . . .
C105 C -0.4138(4) 0.02824(12) 0.06575(7) 0.0269(5) Uani 1 1 d . . .
C106 C -0.5230(5) 0.08154(12) 0.09093(7) 0.0288(5) Uani 1 1 d . . .
C107 C -0.3864(5) 0.13582(12) 0.07827(8) 0.0295(5) Uani 1 1 d . . .
C108 C -0.1942(4) 0.11604(12) 0.04550(8) 0.0274(5) Uani 1 1 d . . .
C109 C -0.3498(5) -0.24672(13) 0.02297(9) 0.0337(6) Uani 1 1 d . . .
C110 C -0.5370(5) -0.27488(13) 0.05021(9) 0.0372(6) Uani 1 1 d . . .
C111 C -0.6944(5) -0.23822(14) 0.07786(9) 0.0367(6) Uani 1 1 d . . .
C112 C -0.6666(5) -0.17244(13) 0.07915(8) 0.0324(6) Uani 1 1 d . . .
C113 C -0.7176(5) 0.08502(13) 0.12330(8) 0.0330(6) Uani 1 1 d . . .
C114 C -0.7748(5) 0.14407(14) 0.14183(8) 0.0379(6) Uani 1 1 d . . .
C115 C -0.6382(5) 0.19842(14) 0.12927(9) 0.0383(6) Uani 1 1 d . . .
C116 C -0.4417(5) 0.19537(13) 0.09729(8) 0.0335(6) Uani 1 1 d . . .
N1 N 0.3033(17) 0.5182(5) 0.1618(3) 0.0416(19) Uani 0.2569(16) 1 d PU A -1
P11 P 0.0094(16) 0.5135(4) 0.1793(2) 0.0376(9) Uani 0.2569(16) 1 d PU A -1
C201 C -0.107(5) 0.5887(8) 0.1979(9) 0.036(3) Uani 0.2569(16) 1 d PGU A -1
C202 C 0.034(5) 0.6189(11) 0.2323(9) 0.041(5) Uani 0.2569(16) 1 d PGU A -1
H202 H 0.1706 0.5976 0.2472 0.050 Uiso 0.2569(16) 1 calc PR A -1
C203 C -0.029(4) 0.6808(11) 0.2443(8) 0.042(4) Uani 0.2569(16) 1 d PGU A -1
H203 H 0.0647 0.7009 0.2673 0.050 Uiso 0.2569(16) 1 calc PR A -1
C204 C -0.234(4) 0.7125(7) 0.2220(7) 0.038(4) Uani 0.2569(16) 1 d PGU A -1
H204 H -0.2760 0.7539 0.2301 0.046 Uiso 0.2569(16) 1 calc PR A -1
C205 C -0.374(3) 0.6823(7) 0.1876(7) 0.044(4) Uani 0.2569(16) 1 d PGU A -1
H205 H -0.5108 0.7035 0.1727 0.053 Uiso 0.2569(16) 1 calc PR A -1
C206 C -0.311(4) 0.6204(7) 0.1756(7) 0.042(4) Uani 0.2569(16) 1 d PGU A -1
H206 H -0.4049 0.6002 0.1525 0.051 Uiso 0.2569(16) 1 calc PR A -1
C207 C -0.1871(18) 0.4880(5) 0.1319(2) 0.045(4) Uani 0.2569(16) 1 d PGU A -1
C208 C -0.3817(18) 0.4422(5) 0.1367(2) 0.055(4) Uani 0.2569(16) 1 d PGU A -1
H208 H -0.4141 0.4253 0.1649 0.066 Uiso 0.2569(16) 1 calc PR A -1
C209 C -0.5280(16) 0.4218(4) 0.0995(3) 0.053(3) Uani 0.2569(16) 1 d PGU A -1
H209 H -0.6582 0.3911 0.1027 0.064 Uiso 0.2569(16) 1 calc PR A -1
C210 C -0.4796(17) 0.4471(5) 0.0575(2) 0.054(3) Uani 0.2569(16) 1 d PGU A -1
H210 H -0.5775 0.4334 0.0326 0.064 Uiso 0.2569(16) 1 calc PR A -1
C211 C -0.2850(18) 0.4928(5) 0.0526(2) 0.052(3) Uani 0.2569(16) 1 d PGU A -1
H211 H -0.2527 0.5098 0.0245 0.063 Uiso 0.2569(16) 1 calc PR A -1
C212 C -0.1388(17) 0.5133(4) 0.0899(3) 0.050(3) Uani 0.2569(16) 1 d PGU A -1
H212 H -0.0086 0.5439 0.0866 0.060 Uiso 0.2569(16) 1 calc PR A -1
C213 C -0.0346(17) 0.4596(3) 0.2244(2) 0.0315(18) Uani 0.2569(16) 1 d PGU A -1
C214 C -0.1192(18) 0.4776(3) 0.2665(3) 0.043(3) Uani 0.2569(16) 1 d PGU A -1
H214 H -0.1751 0.5191 0.2714 0.052 Uiso 0.2569(16) 1 calc PR A -1
C215 C -0.1203(18) 0.4337(4) 0.3013(2) 0.039(3) Uani 0.2569(16) 1 d PGU A -1
H215 H -0.1770 0.4458 0.3295 0.047 Uiso 0.2569(16) 1 calc PR A -1
C216 C -0.0368(19) 0.3717(3) 0.2940(2) 0.043(3) Uani 0.2569(16) 1 d PGU A -1
H216 H -0.0376 0.3422 0.3173 0.051 Uiso 0.2569(16) 1 calc PR A -1
C217 C 0.0478(18) 0.3536(3) 0.2520(3) 0.051(3) Uani 0.2569(16) 1 d PGU A -1
H217 H 0.1037 0.3121 0.2471 0.061 Uiso 0.2569(16) 1 calc PR A -1
C218 C 0.0489(18) 0.3975(4) 0.2172(2) 0.055(4) Uani 0.2569(16) 1 d PGU A -1
H218 H 0.1055 0.3854 0.1890 0.065 Uiso 0.2569(16) 1 calc PR A -1
P12 P 0.6045(9) 0.5176(2) 0.17509(13) 0.0357(6) Uani 0.2569(16) 1 d PU A -1
C219 C 0.731(4) 0.5946(5) 0.1936(6) 0.039(3) Uani 0.2569(16) 1 d PGU A -1
C220 C 0.930(4) 0.6062(7) 0.2252(7) 0.045(4) Uani 0.2569(16) 1 d PGU A -1
H220 H 1.0290 0.5726 0.2369 0.054 Uiso 0.2569(16) 1 calc PR A -1
C221 C 0.982(4) 0.6681(9) 0.2393(7) 0.047(5) Uani 0.2569(16) 1 d PGU A -1
H221 H 1.1157 0.6758 0.2605 0.057 Uiso 0.2569(16) 1 calc PR A -1
C222 C 0.835(4) 0.7183(6) 0.2219(8) 0.036(4) Uani 0.2569(16) 1 d PGU A -1
H222 H 0.8695 0.7597 0.2313 0.043 Uiso 0.2569(16) 1 calc PR A -1
C223 C 0.635(4) 0.7067(6) 0.1903(8) 0.040(3) Uani 0.2569(16) 1 d PGU A -1
H223 H 0.5365 0.7403 0.1786 0.048 Uiso 0.2569(16) 1 calc PR A -1
C224 C 0.583(4) 0.6449(7) 0.1761(6) 0.034(3) Uani 0.2569(16) 1 d PGU A -1
H224 H 0.4497 0.6371 0.1550 0.041 Uiso 0.2569(16) 1 calc PR A -1
C225 C 0.7813(18) 0.4939(6) 0.1271(3) 0.049(3) Uani 0.2569(16) 1 d PGU A -1
C226 C 1.0414(18) 0.5127(5) 0.1225(3) 0.058(3) Uani 0.2569(16) 1 d PGU A -1
H226 H 1.1214 0.5386 0.1441 0.069 Uiso 0.2569(16) 1 calc PR A -1
C227 C 1.1821(16) 0.4927(5) 0.0857(4) 0.074(4) Uani 0.2569(16) 1 d PGU A -1
H227 H 1.3561 0.5053 0.0826 0.089 Uiso 0.2569(16) 1 calc PR A -1
C228 C 1.063(2) 0.4540(5) 0.0534(3) 0.086(5) Uani 0.2569(16) 1 d PGU A -1
H228 H 1.1567 0.4407 0.0287 0.103 Uiso 0.2569(16) 1 calc PR A -1
C229 C 0.803(2) 0.4352(5) 0.0579(3) 0.068(5) Uani 0.2569(16) 1 d PGU A -1
H229 H 0.7226 0.4093 0.0363 0.081 Uiso 0.2569(16) 1 calc PR A -1
C230 C 0.6619(16) 0.4551(6) 0.0948(4) 0.078(5) Uani 0.2569(16) 1 d PGU A -1
H230 H 0.4878 0.4425 0.0978 0.094 Uiso 0.2569(16) 1 calc PR A -1
C231 C 0.691(2) 0.4590(3) 0.2179(2) 0.043(2) Uani 0.2569(16) 1 d PGU A -1
C232 C 0.707(2) 0.4752(3) 0.2630(3) 0.051(3) Uani 0.2569(16) 1 d PGU A -1
H232 H 0.6811 0.5172 0.2718 0.062 Uiso 0.2569(16) 1 calc PR A -1
C233 C 0.761(2) 0.4288(5) 0.2951(2) 0.047(4) Uani 0.2569(16) 1 d PGU A -1
H233 H 0.7719 0.4397 0.3253 0.057 Uiso 0.2569(16) 1 calc PR A -1
C234 C 0.800(2) 0.3661(4) 0.2820(3) 0.071(5) Uani 0.2569(16) 1 d PGU A -1
H234 H 0.8360 0.3350 0.3034 0.086 Uiso 0.2569(16) 1 calc PR A -1
C235 C 0.784(2) 0.3498(3) 0.2368(3) 0.076(5) Uani 0.2569(16) 1 d PGU A -1
H235 H 0.8095 0.3079 0.2281 0.092 Uiso 0.2569(16) 1 calc PR A -1
C236 C 0.729(2) 0.3963(4) 0.2048(2) 0.061(3) Uani 0.2569(16) 1 d PGU A -1
H236 H 0.7188 0.3854 0.1746 0.073 Uiso 0.2569(16) 1 calc PR A -1
N2 N 0.3311(18) 0.4925(5) 0.2031(3) 0.0388(18) Uani 0.2431(16) 1 d PU A -2
P21 P 0.0399(17) 0.5021(4) 0.1871(3) 0.0376(9) Uani 0.2431(16) 1 d PU A -2
C301 C -0.080(5) 0.5823(9) 0.1969(9) 0.040(3) Uani 0.2431(16) 1 d PGU A -2
C302 C 0.040(5) 0.6211(13) 0.2292(10) 0.046(5) Uani 0.2431(16) 1 d PGU A -2
H302 H 0.1912 0.6072 0.2445 0.055 Uiso 0.2431(16) 1 calc PR A -2
C303 C -0.065(5) 0.6805(12) 0.2385(9) 0.050(5) Uani 0.2431(16) 1 d PGU A -2
H303 H 0.0154 0.7064 0.2600 0.060 Uiso 0.2431(16) 1 calc PR A -2
C304 C -0.290(4) 0.7012(7) 0.2156(8) 0.054(5) Uani 0.2431(16) 1 d PGU A -2
H304 H -0.3609 0.7409 0.2218 0.065 Uiso 0.2431(16) 1 calc PR A -2
C305 C -0.411(3) 0.6624(7) 0.1834(7) 0.046(4) Uani 0.2431(16) 1 d PGU A -2
H305 H -0.5614 0.6763 0.1681 0.056 Uiso 0.2431(16) 1 calc PR A -2
C306 C -0.305(4) 0.6030(8) 0.1741(7) 0.057(5) Uani 0.2431(16) 1 d PGU A -2
H306 H -0.3855 0.5771 0.1525 0.068 Uiso 0.2431(16) 1 calc PR A -2
C307 C -0.0351(18) 0.4863(4) 0.1288(2) 0.036(2) Uani 0.2431(16) 1 d PGU A -2
C308 C -0.129(2) 0.4277(3) 0.1140(3) 0.044(3) Uani 0.2431(16) 1 d PGU A -2
H308 H -0.1600 0.3954 0.1345 0.053 Uiso 0.2431(16) 1 calc PR A -2
C309 C -0.176(2) 0.4173(4) 0.0685(3) 0.050(4) Uani 0.2431(16) 1 d PGU A -2
H309 H -0.2381 0.3781 0.0585 0.060 Uiso 0.2431(16) 1 calc PR A -2
C310 C -0.129(2) 0.4656(5) 0.0378(2) 0.045(4) Uani 0.2431(16) 1 d PGU A -2
H310 H -0.1601 0.4587 0.0074 0.054 Uiso 0.2431(16) 1 calc PR A -2
C311 C -0.035(2) 0.5242(4) 0.0527(2) 0.047(4) Uani 0.2431(16) 1 d PGU A -2
H311 H -0.0038 0.5565 0.0322 0.056 Uiso 0.2431(16) 1 calc PR A -2
C312 C 0.012(2) 0.5346(3) 0.0982(3) 0.041(3) Uani 0.2431(16) 1 d PGU A -2
H312 H 0.0743 0.5738 0.1082 0.049 Uiso 0.2431(16) 1 calc PR A -2
C313 C -0.1593(17) 0.4516(5) 0.2207(3) 0.043(3) Uani 0.2431(16) 1 d PGU A -2
C314 C -0.4256(17) 0.4452(5) 0.2100(3) 0.058(4) Uani 0.2431(16) 1 d PGU A -2
H314 H -0.4958 0.4645 0.1844 0.070 Uiso 0.2431(16) 1 calc PR A -2
C315 C -0.5869(14) 0.4100(6) 0.2377(3) 0.076(5) Uani 0.2431(16) 1 d PGU A -2
H315 H -0.7650 0.4058 0.2305 0.092 Uiso 0.2431(16) 1 calc PR A -2
C316 C -0.482(2) 0.3812(5) 0.2760(3) 0.074(4) Uani 0.2431(16) 1 d PGU A -2
H316 H -0.5898 0.3576 0.2945 0.089 Uiso 0.2431(16) 1 calc PR A -2
C317 C -0.216(2) 0.3876(6) 0.2867(3) 0.072(6) Uani 0.2431(16) 1 d PGU A -2
H317 H -0.1453 0.3683 0.3123 0.086 Uiso 0.2431(16) 1 calc PR A -2
C318 C -0.0543(16) 0.4228(6) 0.2591(3) 0.074(5) Uani 0.2431(16) 1 d PGU A -2
H318 H 0.1238 0.4270 0.2662 0.089 Uiso 0.2431(16) 1 calc PR A -2
P22 P 0.6299(10) 0.5040(2) 0.19078(14) 0.0357(6) Uani 0.2431(16) 1 d PU A -2
C319 C 0.724(4) 0.5833(6) 0.2014(6) 0.034(2) Uani 0.2431(16) 1 d PGU A -2
C320 C 0.948(4) 0.5948(8) 0.2280(8) 0.057(5) Uani 0.2431(16) 1 d PGU A -2
H320 H 1.0422 0.5610 0.2403 0.069 Uiso 0.2431(16) 1 calc PR A -2
C321 C 1.029(4) 0.6569(10) 0.2361(8) 0.050(4) Uani 0.2431(16) 1 d PGU A -2
H321 H 1.1784 0.6646 0.2539 0.060 Uiso 0.2431(16) 1 calc PR A -2
C322 C 0.888(4) 0.7075(6) 0.2177(8) 0.050(5) Uani 0.2431(16) 1 d PGU A -2
H322 H 0.9421 0.7491 0.2231 0.060 Uiso 0.2431(16) 1 calc PR A -2
C323 C 0.664(4) 0.6960(6) 0.1911(9) 0.049(5) Uani 0.2431(16) 1 d PGU A -2
H323 H 0.5698 0.7298 0.1788 0.059 Uiso 0.2431(16) 1 calc PR A -2
C324 C 0.583(4) 0.6338(8) 0.1830(8) 0.042(4) Uani 0.2431(16) 1 d PGU A -2
H324 H 0.4336 0.6261 0.1652 0.051 Uiso 0.2431(16) 1 calc PR A -2
C325 C 0.6941(19) 0.4893(5) 0.1329(2) 0.034(2) Uani 0.2431(16) 1 d PGU A -2
C326 C 0.8360(18) 0.5314(4) 0.1069(3) 0.039(3) Uani 0.2431(16) 1 d PGU A -2
H326 H 0.9076 0.5680 0.1197 0.047 Uiso 0.2431(16) 1 calc PR A -2
C327 C 0.871(2) 0.5188(4) 0.0617(3) 0.043(3) Uani 0.2431(16) 1 d PGU A -2
H327 H 0.9657 0.5470 0.0443 0.052 Uiso 0.2431(16) 1 calc PR A -2
C328 C 0.764(2) 0.4641(5) 0.0425(2) 0.043(4) Uani 0.2431(16) 1 d PGU A -2
H328 H 0.7870 0.4557 0.0122 0.052 Uiso 0.2431(16) 1 calc PR A -2
C329 C 0.622(2) 0.4220(4) 0.0684(3) 0.041(2) Uani 0.2431(16) 1 d PGU A -2
H329 H 0.5502 0.3854 0.0556 0.049 Uiso 0.2431(16) 1 calc PR A -2
C330 C 0.5870(19) 0.4346(4) 0.1137(3) 0.045(3) Uani 0.2431(16) 1 d PGU A -2
H330 H 0.4921 0.4064 0.1310 0.054 Uiso 0.2431(16) 1 calc PR A -2
C331 C 0.8229(19) 0.4533(5) 0.2260(3) 0.039(3) Uani 0.2431(16) 1 d PGU A -2
C332 C 1.046(2) 0.4245(6) 0.2090(2) 0.060(4) Uani 0.2431(16) 1 d PGU A -2
H332 H 1.0899 0.4312 0.1793 0.073 Uiso 0.2431(16) 1 calc PR A -2
C333 C 1.2018(18) 0.3858(5) 0.2364(3) 0.053(3) Uani 0.2431(16) 1 d PGU A -2
H333 H 1.3508 0.3665 0.2250 0.063 Uiso 0.2431(16) 1 calc PR A -2
C334 C 1.1355(19) 0.3757(5) 0.2807(3) 0.051(3) Uani 0.2431(16) 1 d PGU A -2
H334 H 1.2401 0.3498 0.2990 0.061 Uiso 0.2431(16) 1 calc PR A -2
C335 C 0.913(2) 0.4045(6) 0.2977(2) 0.053(5) Uani 0.2431(16) 1 d PGU A -2
H335 H 0.8685 0.3978 0.3274 0.064 Uiso 0.2431(16) 1 calc PR A -2
C336 C 0.7565(18) 0.4433(6) 0.2704(3) 0.059(4) Uani 0.2431(16) 1 d PGU A -2
H336 H 0.6076 0.4626 0.2818 0.071 Uiso 0.2431(16) 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
N101 Fe1 N101 180.00(13) 3 .
N101 Fe1 N102 90.01(8) 3 .
N101 Fe1 N102 89.99(8) . .
N101 Fe1 N102 89.99(8) 3 3
N101 Fe1 N102 90.01(8) . 3
N102 Fe1 N102 180.00(16) . 3
C101 N101 C104 107.3(2) . .
C101 N101 Fe1 126.48(16) . .
C104 N101 Fe1 126.24(17) . .
C105 N102 C108 107.77(19) . .
C105 N102 Fe1 126.19(17) . .
C108 N102 Fe1 126.03(15) . .
C105 N103 C104 121.8(2) . .
C108 N104 C101 122.2(2) . 3
N104 C101 N101 127.5(2) 3 .
N104 C101 C102 122.4(2) 3 .
N101 C101 C102 110.1(2) . .
C109 C102 C103 121.1(2) . .
C109 C102 C101 132.9(2) . .
C103 C102 C101 106.0(2) . .
C102 C103 C112 120.1(2) . .
C102 C103 C104 107.1(2) . .
C112 C103 C104 132.8(2) . .
N103 C104 N101 127.8(2) . .
N103 C104 C103 122.7(2) . .
N101 C104 C103 109.5(2) . .
N103 C105 N102 128.0(2) . .
N103 C105 C106 122.9(2) . .
N102 C105 C106 109.1(2) . .
C107 C106 C113 120.6(2) . .
C107 C106 C105 106.9(2) . .
C113 C106 C105 132.5(2) . .
C106 C107 C116 121.0(2) . .
C106 C107 C108 107.1(2) . .
C116 C107 C108 131.9(2) . .
N104 C108 N102 127.7(2) . .
N104 C108 C107 123.2(2) . .
N102 C108 C107 109.1(2) . .
C102 C109 C110 118.2(2) . .
C102 C109 Cl1 122.1(2) . .
C110 C109 Cl1 119.7(2) . .
C111 C110 C109 121.2(2) . .
C111 C110 Cl2 119.4(2) . .
C109 C110 Cl2 119.3(2) . .
C112 C111 C110 120.4(2) . .
C112 C111 Cl3 119.9(2) . .
C110 C111 Cl3 119.7(2) . .
C111 C112 C103 119.1(2) . .
C111 C112 Cl4 119.03(19) . .
C103 C112 Cl4 121.9(2) . .
C114 C113 C106 118.5(2) . .
C114 C113 Cl5 119.38(19) . .
C106 C113 Cl5 122.1(2) . .
C113 C114 C115 121.0(2) . .
C113 C114 Cl6 119.5(2) . .
C115 C114 Cl6 119.6(2) . .
C114 C115 C116 121.0(2) . .
C114 C115 Cl7 119.8(2) . .
C116 C115 Cl7 119.2(2) . .
C115 C116 C107 118.0(3) . .
C115 C116 Cl8 119.8(2) . .
C107 C116 Cl8 122.2(2) . .
P12 N1 P11 146.1(7) . .
N1 P11 C213 115.0(6) . .
N1 P11 C201 111.4(11) . .
C213 P11 C201 106.3(10) . .
N1 P11 C207 105.7(6) . .
C213 P11 C207 109.2(6) . .
C201 P11 C207 109.2(8) . .
C202 C201 C206 120.0 . .
C202 C201 P11 117.8(11) . .
C206 C201 P11 121.7(11) . .
C201 C202 C203 120.0 . .
C202 C203 C204 120.0 . .
C205 C204 C203 120.0 . .
C204 C205 C206 120.0 . .
C205 C206 C201 120.0 . .
C208 C207 C212 120.0 . .
C208 C207 P11 120.7(6) . .
C212 C207 P11 119.3(6) . .
C207 C208 C209 120.0 . .
C210 C209 C208 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 123.9(5) . .
C218 C213 P11 115.8(6) . .
C215 C214 C213 120.0 . .
C214 C215 C216 120.0 . .
C215 C216 C217 120.0 . .
C218 C217 C216 120.0 . .
C217 C218 C213 120.0 . .
N1 P12 C225 107.8(5) . .
N1 P12 C231 113.6(5) . .
C225 P12 C231 104.8(6) . .
N1 P12 C219 113.8(7) . .
C225 P12 C219 108.2(8) . .
C231 P12 C219 108.1(7) . .
C220 C219 C224 120.0 . .
C220 C219 P12 127.4(10) . .
C224 C219 P12 112.2(10) . .
C221 C220 C219 120.0 . .
C222 C221 C220 120.0 . .
C223 C222 C221 120.0 . .
C222 C223 C224 120.0 . .
C223 C224 C219 120.0 . .
C226 C225 C230 120.0 . .
C226 C225 P12 119.9(6) . .
C230 C225 P12 120.1(5) . .
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 121.4(5) . .
C236 C231 P12 118.6(5) . .
C231 C232 C233 120.0 . .
C234 C233 C232 120.0 . .
C233 C234 C235 120.0 . .
C236 C235 C234 120.0 . .
C235 C236 C231 120.0 . .
P21 N2 P22 144.7(7) . .
N2 P21 C313 107.3(6) . .
N2 P21 C307 116.8(7) . .
C313 P21 C307 108.8(7) . .
N2 P21 C301 112.8(10) . .
C313 P21 C301 105.3(11) . .
C307 P21 C301 105.2(9) . .
C302 C301 C306 120.0 . .
C302 C301 P21 120.8(12) . .
C306 C301 P21 119.0(12) . .
C301 C302 C303 120.0 . .
C304 C303 C302 120.0 . .
C303 C304 C305 120.0 . .
C306 C305 C304 120.0 . .
C305 C306 C301 120.0 . .
C308 C307 C312 120.0 . .
C308 C307 P21 122.3(5) . .
C312 C307 P21 117.7(5) . .
C307 C308 C309 120.0 . .
C310 C309 C308 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 119.3(6) . .
C318 C313 P21 120.5(6) . .
C313 C314 C315 120.0 . .
C316 C315 C314 120.0 . .
C317 C316 C315 120.0 . .
C318 C317 C316 120.0 . .
C317 C318 C313 120.0 . .
N2 P22 C319 111.1(8) . .
N2 P22 C331 106.8(5) . .
C319 P22 C331 108.5(8) . .
N2 P22 C325 113.2(5) . .
C319 P22 C325 106.3(7) . .
C331 P22 C325 110.9(6) . .
C320 C319 C324 120.0 . .
C320 C319 P22 118.9(11) . .
C324 C319 P22 121.1(11) . .
C321 C320 C319 120.0 . .
C320 C321 C322 120.0 . .
C323 C322 C321 120.0 . .
C324 C323 C322 120.0 . .
C323 C324 C319 120.0 . .
C326 C325 C330 120.0 . .
C326 C325 P22 122.4(6) . .
C330 C325 P22 117.5(6) . .
C325 C326 C327 120.0 . .
C328 C327 C326 120.0 . .
C329 C328 C327 120.0 . .
C328 C329 C330 120.0 . .
C329 C330 C325 120.0 . .
C332 C331 C336 120.0 . .
C332 C331 P22 119.2(6) . .
C336 C331 P22 120.8(6) . .
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 N101 1.928(2) 3
Fe1 N101 1.928(2) .
Fe1 N102 1.9306(19) .
Fe1 N102 1.9306(19) 3
Cl1 C109 1.713(3) .
Cl2 C110 1.728(3) .
Cl3 C111 1.728(3) .
Cl4 C112 1.720(3) .
Cl5 C113 1.713(3) .
Cl6 C114 1.731(3) .
Cl7 C115 1.726(3) .
Cl8 C116 1.702(3) .
N101 C101 1.382(3) .
N101 C104 1.389(3) .
N102 C105 1.389(3) .
N102 C108 1.393(3) .
N103 C105 1.314(3) .
N103 C104 1.322(3) .
N104 C108 1.312(3) .
N104 C101 1.324(3) 3
C101 N104 1.324(3) 3
C101 C102 1.459(3) .
C102 C109 1.396(4) .
C102 C103 1.401(3) .
C103 C112 1.402(3) .
C103 C104 1.451(3) .
C105 C106 1.466(3) .
C106 C107 1.393(4) .
C106 C113 1.401(3) .
C107 C116 1.406(3) .
C107 C108 1.459(3) .
C109 C110 1.398(4) .
C110 C111 1.395(4) .
C111 C112 1.391(4) .
C113 C114 1.393(4) .
C114 C115 1.393(4) .
C115 C116 1.399(4) .
N1 P12 1.573(10) .
N1 P11 1.597(12) .
P11 C213 1.780(8) .
P11 C201 1.781(14) .
P11 C207 1.793(10) .
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 1.782(7) .
P12 C231 1.821(7) .
P12 C219 1.823(12) .
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 1.558(12) .
N2 P22 1.590(10) .
P21 C313 1.790(10) .
P21 C307 1.802(10) .
P21 C301 1.820(14) .
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 1.761(13) .
P22 C331 1.776(8) .
P22 C325 1.793(7) .
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 .
