#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:14:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179620 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/84/4508479.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_4508479
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
'3(C32 Cl16 Fe N8), 2(C36 H30 N P2), 4(C6 H4 Cl2)'
_chemical_formula_sum            'C192 H76 Cl56 Fe3 N26 P4'
_chemical_formula_weight         5023.42
_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
_cell_angle_alpha                109.829(2)
_cell_angle_beta                 91.093(2)
_cell_angle_gamma                96.175(2)
_cell_formula_units_Z            1
_cell_length_a                   10.7389(18)
_cell_length_b                   19.612(3)
_cell_length_c                   23.441(4)
_cell_measurement_reflns_used    7400
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     4609.1(13)
_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      150(1)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.916
_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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.1776
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22520
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2500
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1431
_refine_ls_number_reflns         16612
_refine_ls_number_restraints     474
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1997
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0238P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                7135
_reflns_number_total             16612
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg401118s_si_001.cif
_cod_data_source_block           (FePc)3(PPN)2(C6H4Cl2)4-150k
_cod_original_cell_volume        4609.2(13)
_cod_database_code               4508479
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 0.35868(9) 0.04364(6) 0.01918(4) 0.0175(2) Uani 1 1 d . . .
N101 N 0.3890(4) 0.0122(3) -0.0668(2) 0.0179(14) Uani 1 1 d . . .
N102 N 0.2807(4) -0.0534(3) 0.0090(2) 0.0150(13) Uani 1 1 d U . .
N103 N 0.3277(5) 0.0754(3) 0.1048(2) 0.0181(14) Uani 1 1 d . . .
N104 N 0.4341(4) 0.1411(3) 0.0299(2) 0.0154(14) Uani 1 1 d . . .
N105 N 0.4849(5) 0.1265(3) -0.0746(2) 0.0197(14) Uani 1 1 d . . .
N106 N 0.3000(4) -0.1146(3) -0.0988(2) 0.0144(13) Uani 1 1 d . . .
N107 N 0.2321(5) -0.0384(3) 0.1128(2) 0.0185(14) Uani 1 1 d . . .
N108 N 0.4141(5) 0.2029(3) 0.1372(2) 0.0185(14) Uani 1 1 d . . .
C101 C 0.4407(6) 0.0572(4) -0.0975(3) 0.0210(18) Uani 1 1 d . . .
C102 C 0.4420(6) 0.0139(4) -0.1613(3) 0.0189(17) Uani 1 1 d . . .
C103 C 0.3926(6) -0.0578(4) -0.1690(3) 0.0145(16) Uani 1 1 d . . .
C104 C 0.3571(5) -0.0567(4) -0.1092(3) 0.0166(16) Uani 1 1 d . . .
C105 C 0.2656(5) -0.1130(4) -0.0442(3) 0.0160(17) Uani 1 1 d . . .
C106 C 0.2044(5) -0.1766(4) -0.0327(3) 0.0165(17) Uani 1 1 d . . .
C107 C 0.1864(6) -0.1542(4) 0.0297(3) 0.0167(16) Uani 1 1 d . . .
C108 C 0.2340(6) -0.0768(4) 0.0550(3) 0.0157(16) Uani 1 1 d . . .
C109 C 0.2759(6) 0.0316(4) 0.1360(3) 0.0161(16) Uani 1 1 d . . .
C110 C 0.2716(6) 0.0745(4) 0.1999(3) 0.0184(17) Uani 1 1 d . . .
C111 C 0.3195(6) 0.1444(4) 0.2058(3) 0.0186(17) Uani 1 1 d . . .
C112 C 0.3566(6) 0.1456(4) 0.1463(3) 0.0183(17) Uani 1 1 d . . .
C113 C 0.4500(6) 0.1995(4) 0.0830(3) 0.0159(16) Uani 1 1 d . . .
C114 C 0.5087(6) 0.2646(4) 0.0717(3) 0.0183(17) Uani 1 1 d . . .
C115 C 0.5284(6) 0.2418(4) 0.0088(3) 0.0197(17) Uani 1 1 d . . .
C116 C 0.4813(5) 0.1650(4) -0.0165(3) 0.0197(18) Uani 1 1 d . . .
C117 C 0.4829(5) 0.0327(4) -0.2115(3) 0.0159(16) Uani 1 1 d . . .
C118 C 0.4691(6) -0.0217(4) -0.2687(3) 0.0223(18) Uani 1 1 d . . .
C119 C 0.4232(6) -0.0942(4) -0.2758(3) 0.0202(18) Uani 1 1 d . . .
C120 C 0.3851(5) -0.1123(4) -0.2251(3) 0.0183(17) Uani 1 1 d . . .
C121 C 0.1700(5) -0.2482(4) -0.0699(3) 0.0164(16) Uani 1 1 d . . .
C122 C 0.1207(6) -0.2989(4) -0.0441(3) 0.0214(18) Uani 1 1 d . . .
C123 C 0.1015(6) -0.2756(4) 0.0190(3) 0.0208(17) Uani 1 1 d . . .
C124 C 0.1325(6) -0.2045(4) 0.0549(3) 0.0209(17) Uani 1 1 d . . .
C125 C 0.2335(6) 0.0573(4) 0.2499(3) 0.0202(18) Uani 1 1 d . . .
C126 C 0.2396(6) 0.1117(4) 0.3058(3) 0.0238(19) Uani 1 1 d . . .
C127 C 0.2876(6) 0.1844(4) 0.3129(3) 0.0238(18) Uani 1 1 d . . .
C128 C 0.3231(6) 0.2013(4) 0.2618(3) 0.0226(17) Uani 1 1 d . . .
C129 C 0.5445(6) 0.3371(4) 0.1091(3) 0.0202(17) Uani 1 1 d . . .
C130 C 0.5910(6) 0.3868(4) 0.0826(3) 0.0273(19) Uani 1 1 d . . .
C131 C 0.6067(6) 0.3667(4) 0.0209(3) 0.0240(18) Uani 1 1 d . . .
C132 C 0.5775(6) 0.2945(4) -0.0162(3) 0.0208(17) Uani 1 1 d . . .
Cl1 Cl 0.53906(17) 0.11931(10) -0.20474(8) 0.0352(5) Uani 1 1 d . . .
Cl2 Cl 0.50895(17) 0.00003(10) -0.33164(7) 0.0337(5) Uani 1 1 d . . .
Cl3 Cl 0.41477(16) -0.16052(10) -0.34623(7) 0.0288(5) Uani 1 1 d . . .
Cl4 Cl 0.33180(15) -0.20209(10) -0.23560(7) 0.0253(5) Uani 1 1 d . . .
Cl5 Cl 0.18776(16) -0.27721(10) -0.14706(7) 0.0277(5) Uani 1 1 d . . .
Cl6 Cl 0.07948(16) -0.38856(10) -0.08797(8) 0.0305(5) Uani 1 1 d . . .
Cl7 Cl 0.04134(16) -0.33977(10) 0.04880(8) 0.0327(5) Uani 1 1 d . . .
Cl8 Cl 0.10606(16) -0.17857(10) 0.13078(8) 0.0317(5) Uani 1 1 d . . .
Cl9 Cl 0.17766(16) -0.03022(10) 0.24489(8) 0.0306(5) Uani 1 1 d . . .
Cl10 Cl 0.19852(17) 0.09261(11) 0.37030(8) 0.0348(5) Uani 1 1 d . . .
Cl11 Cl 0.29371(17) 0.25188(10) 0.38284(7) 0.0331(5) Uani 1 1 d . . .
Cl12 Cl 0.37595(16) 0.29146(10) 0.27169(8) 0.0309(5) Uani 1 1 d . . .
Cl13 Cl 0.53620(17) 0.36348(10) 0.18632(8) 0.0363(5) Uani 1 1 d . . .
Cl14 Cl 0.62794(17) 0.47771(10) 0.12731(8) 0.0390(5) Uani 1 1 d . . .
Cl15 Cl 0.66221(17) 0.43042(10) -0.01044(9) 0.0390(5) Uani 1 1 d . . .
Cl16 Cl 0.60489(16) 0.26923(10) -0.09262(8) 0.0308(5) Uani 1 1 d . . .
Fe2 Fe 0.0000 0.0000 0.0000 0.0183(4) Uani 1 2 d S . .
N201 N -0.0248(5) 0.0336(3) 0.0859(2) 0.0176(14) Uani 1 1 d . . .
N202 N 0.0806(5) 0.0960(3) 0.0077(2) 0.0181(14) Uani 1 1 d . . .
N203 N 0.0626(5) 0.1610(3) 0.1153(2) 0.0220(15) Uani 1 1 d . . .
N204 N -0.1264(5) -0.0777(3) 0.0970(2) 0.0176(14) Uani 1 1 d . . .
C201 C -0.0789(6) -0.0085(4) 0.1188(3) 0.0168(17) Uani 1 1 d . . .
C202 C -0.0796(6) 0.0369(4) 0.1826(3) 0.0209(18) Uani 1 1 d . . .
C203 C -0.0306(6) 0.1071(4) 0.1877(3) 0.0167(17) Uani 1 1 d . . .
C204 C 0.0073(6) 0.1035(4) 0.1264(3) 0.0179(17) Uani 1 1 d . . .
C205 C 0.0975(6) 0.1564(4) 0.0608(3) 0.0208(18) Uani 1 1 d . . .
C206 C 0.1548(6) 0.2203(4) 0.0473(3) 0.0196(18) Uani 1 1 d . . .
C207 C 0.1722(6) 0.1956(4) -0.0154(3) 0.0180(17) Uani 1 1 d . . .
C208 C 0.1266(6) 0.1174(4) -0.0396(3) 0.0193(18) Uani 1 1 d . . .
C209 C -0.1177(6) 0.0209(4) 0.2337(3) 0.0219(18) Uani 1 1 d . . .
C210 C -0.1109(6) 0.0772(4) 0.2889(3) 0.0207(18) Uani 1 1 d . . .
C211 C -0.0667(6) 0.1481(4) 0.2934(3) 0.0261(19) Uani 1 1 d . . .
C212 C -0.0223(6) 0.1639(4) 0.2427(3) 0.0188(17) Uani 1 1 d . . .
C213 C 0.1895(6) 0.2926(4) 0.0832(3) 0.0277(19) Uani 1 1 d . . .
C214 C 0.2376(6) 0.3419(4) 0.0562(3) 0.0248(18) Uani 1 1 d U . .
C215 C 0.2566(6) 0.3167(4) -0.0069(3) 0.0235(18) Uani 1 1 d . . .
C216 C 0.2223(6) 0.2445(4) -0.0425(3) 0.0183(17) Uani 1 1 d . . .
Cl21 Cl -0.17066(16) -0.06653(10) 0.22952(8) 0.0321(5) Uani 1 1 d . . .
Cl22 Cl -0.15535(17) 0.05936(11) 0.35308(8) 0.0352(5) Uani 1 1 d . . .
Cl23 Cl -0.06230(17) 0.21881(11) 0.36246(8) 0.0367(5) Uani 1 1 d . . .
Cl24 Cl 0.03484(16) 0.25173(10) 0.25094(8) 0.0293(5) Uani 1 1 d . . .
Cl25 Cl 0.17310(17) 0.32304(10) 0.15999(8) 0.0343(5) Uani 1 1 d . . .
Cl26 Cl 0.28018(16) 0.43174(10) 0.09832(9) 0.0366(5) Uani 1 1 d . . .
Cl27 Cl 0.31313(17) 0.37944(11) -0.04002(9) 0.0380(6) Uani 1 1 d . . .
Cl28 Cl 0.24734(17) 0.21665(10) -0.11886(8) 0.0347(5) Uani 1 1 d . . .
N301 N 0.6476(4) 0.6420(3) 0.4174(2) 0.0173(13) Uani 1 1 d . . .
P301 P 0.74689(15) 0.64970(10) 0.37035(7) 0.0165(4) Uani 1 1 d . . .
P302 P 0.50797(15) 0.65932(10) 0.43052(7) 0.0169(4) Uani 1 1 d . . .
C301 C 0.8026(5) 0.5634(4) 0.3355(3) 0.0145(15) Uani 1 1 d . . .
C302 C 0.8387(5) 0.5387(4) 0.2763(3) 0.0225(17) Uani 1 1 d . . .
H302 H 0.8331 0.5681 0.2516 0.027 Uiso 1 1 calc R . .
C303 C 0.8827(6) 0.4718(4) 0.2528(3) 0.036(2) Uani 1 1 d . . .
H303 H 0.9052 0.4550 0.2118 0.043 Uiso 1 1 calc R . .
C304 C 0.8941(6) 0.4300(4) 0.2875(3) 0.0324(19) Uani 1 1 d . . .
H304 H 0.9246 0.3840 0.2707 0.039 Uiso 1 1 calc R . .
C305 C 0.8625(6) 0.4528(4) 0.3460(3) 0.0273(18) Uani 1 1 d . . .
H305 H 0.8725 0.4232 0.3701 0.033 Uiso 1 1 calc R . .
C306 C 0.8151(5) 0.5196(4) 0.3712(3) 0.0222(17) Uani 1 1 d . . .
H306 H 0.7917 0.5351 0.4121 0.027 Uiso 1 1 calc R . .
C307 C 0.6906(5) 0.6799(4) 0.3115(3) 0.0215(17) Uani 1 1 d . . .
C308 C 0.7129(6) 0.7544(4) 0.3186(3) 0.0287(18) Uani 1 1 d . . .
H308 H 0.7625 0.7876 0.3526 0.034 Uiso 1 1 calc R . .
C309 C 0.6620(6) 0.7789(4) 0.2754(3) 0.033(2) Uani 1 1 d . . .
H309 H 0.6776 0.8291 0.2796 0.040 Uiso 1 1 calc R . .
C310 C 0.5890(7) 0.7309(5) 0.2266(3) 0.040(2) Uani 1 1 d . . .
H310 H 0.5528 0.7486 0.1978 0.048 Uiso 1 1 calc R . .
C311 C 0.5676(6) 0.6581(5) 0.2187(3) 0.034(2) Uani 1 1 d . . .
H311 H 0.5192 0.6252 0.1840 0.041 Uiso 1 1 calc R . .
C312 C 0.6174(6) 0.6323(4) 0.2619(3) 0.0277(18) Uani 1 1 d . . .
H312 H 0.6010 0.5821 0.2572 0.033 Uiso 1 1 calc R . .
C313 C 0.8783(5) 0.7134(3) 0.4097(3) 0.0152(16) Uani 1 1 d . . .
C314 C 0.8772(6) 0.7558(4) 0.4694(3) 0.0264(18) Uani 1 1 d . . .
H314 H 0.8042 0.7518 0.4909 0.032 Uiso 1 1 calc R . .
C315 C 0.9811(7) 0.8052(4) 0.4997(3) 0.034(2) Uani 1 1 d . . .
H315 H 0.9787 0.8341 0.5414 0.040 Uiso 1 1 calc R . .
C316 C 1.0855(6) 0.8116(4) 0.4691(3) 0.034(2) Uani 1 1 d . . .
H316 H 1.1567 0.8447 0.4894 0.041 Uiso 1 1 calc R . .
C317 C 1.0881(6) 0.7702(4) 0.4088(3) 0.0306(19) Uani 1 1 d . . .
H317 H 1.1609 0.7755 0.3875 0.037 Uiso 1 1 calc R . .
C318 C 0.9850(6) 0.7204(4) 0.3784(3) 0.0253(18) Uani 1 1 d . . .
H318 H 0.9876 0.6917 0.3368 0.030 Uiso 1 1 calc R . .
C319 C 0.4831(5) 0.7509(4) 0.4397(3) 0.0205(17) Uani 1 1 d . . .
C320 C 0.5099(6) 0.8062(4) 0.4947(3) 0.0299(19) Uani 1 1 d . . .
H320 H 0.5357 0.7948 0.5290 0.036 Uiso 1 1 calc R . .
C321 C 0.5001(7) 0.8781(4) 0.5011(3) 0.046(2) Uani 1 1 d . . .
H321 H 0.5211 0.9156 0.5392 0.055 Uiso 1 1 calc R . .
C322 C 0.4603(7) 0.8951(4) 0.4525(4) 0.044(2) Uani 1 1 d . . .
H322 H 0.4497 0.9442 0.4573 0.052 Uiso 1 1 calc R . .
C323 C 0.4355(6) 0.8417(4) 0.3970(3) 0.0308(19) Uani 1 1 d . . .
H323 H 0.4113 0.8540 0.3629 0.037 Uiso 1 1 calc R . .
C324 C 0.4456(5) 0.7701(4) 0.3903(3) 0.0199(16) Uani 1 1 d . . .
H324 H 0.4268 0.7332 0.3516 0.024 Uiso 1 1 calc R . .
C325 C 0.4723(6) 0.6434(4) 0.5000(3) 0.0169(16) Uani 1 1 d . . .
C326 C 0.5418(6) 0.5983(4) 0.5190(3) 0.0246(18) Uani 1 1 d . . .
H326 H 0.6087 0.5775 0.4960 0.029 Uiso 1 1 calc R . .
C327 C 0.5145(6) 0.5836(4) 0.5708(3) 0.031(2) Uani 1 1 d . . .
H327 H 0.5630 0.5534 0.5840 0.038 Uiso 1 1 calc R . .
C328 C 0.4156(6) 0.6130(4) 0.6038(3) 0.029(2) Uani 1 1 d . . .
H328 H 0.3976 0.6036 0.6402 0.034 Uiso 1 1 calc R . .
C329 C 0.3434(6) 0.6555(4) 0.5845(3) 0.0303(19) Uani 1 1 d . . .
H329 H 0.2739 0.6740 0.6065 0.036 Uiso 1 1 calc R . .
C330 C 0.3726(6) 0.6713(4) 0.5326(3) 0.0252(18) Uani 1 1 d . . .
H330 H 0.3238 0.7014 0.5195 0.030 Uiso 1 1 calc R . .
C331 C 0.3953(6) 0.5993(4) 0.3729(3) 0.0193(17) Uani 1 1 d . . .
C332 C 0.2720(6) 0.6140(4) 0.3691(3) 0.0243(17) Uani 1 1 d . . .
H332 H 0.2473 0.6576 0.3968 0.029 Uiso 1 1 calc R . .
C333 C 0.1855(7) 0.5668(4) 0.3260(3) 0.041(2) Uani 1 1 d . . .
H333 H 0.1015 0.5773 0.3244 0.049 Uiso 1 1 calc R . .
C334 C 0.2210(7) 0.5045(4) 0.2855(3) 0.037(2) Uani 1 1 d . . .
H334 H 0.1619 0.4722 0.2551 0.044 Uiso 1 1 calc R . .
C335 C 0.3421(6) 0.4882(4) 0.2886(3) 0.0329(19) Uani 1 1 d . . .
H335 H 0.3665 0.4446 0.2607 0.039 Uiso 1 1 calc R . .
C336 C 0.4269(6) 0.5356(4) 0.3323(3) 0.0217(17) Uani 1 1 d . . .
H336 H 0.5101 0.5240 0.3345 0.026 Uiso 1 1 calc R . .
Cl41 Cl 0.0015(2) 0.80113(14) 0.25767(11) 0.0595(7) Uani 0.88 1 d PDU A 1
Cl42 Cl 0.2684(2) 0.75186(17) 0.25100(12) 0.0716(9) Uani 0.88 1 d PDU A 1
C1S C 0.0219(5) 0.7120(2) 0.2169(2) 0.0330(15) Uani 0.88 1 d PGDU A 1
C2S C 0.1412(4) 0.6903(3) 0.2141(2) 0.0372(16) Uani 0.88 1 d PGDU A 1
C3S C 0.1592(4) 0.6193(3) 0.1793(3) 0.050(2) Uani 0.88 1 d PGDU A 1
H3S H 0.2407 0.6044 0.1774 0.060 Uiso 0.88 1 calc PR A 1
C4S C 0.0577(5) 0.5702(2) 0.1473(3) 0.050(3) Uani 0.88 1 d PGDU A 1
H4S H 0.0699 0.5217 0.1235 0.060 Uiso 0.88 1 calc PR A 1
C5S C -0.0617(4) 0.5919(3) 0.1501(3) 0.040(2) Uani 0.88 1 d PGDU A 1
H5S H -0.1310 0.5583 0.1282 0.048 Uiso 0.88 1 calc PR A 1
C6S C -0.0796(4) 0.6629(3) 0.1849(3) 0.0381(18) Uani 0.88 1 d PGDU A 1
H6S H -0.1612 0.6778 0.1868 0.046 Uiso 0.88 1 calc PR A 1
Cl43 Cl 0.1591(15) 0.7893(8) 0.2669(7) 0.059(5) Uani 0.12 1 d PDU B 2
Cl44 Cl 0.2867(15) 0.6457(10) 0.2186(9) 0.086(6) Uani 0.12 1 d PDU B 2
C7S C 0.0767(18) 0.7102(10) 0.2178(15) 0.045(8) Uani 0.12 1 d PGDU B 2
C8S C 0.1297(16) 0.6451(9) 0.2017(16) 0.049(8) Uani 0.12 1 d PGDU B 2
C9S C 0.060(2) 0.5804(11) 0.165(3) 0.050(8) Uani 0.12 1 d PGDU B 2
H9S H 0.0965 0.5359 0.1543 0.060 Uiso 0.12 1 calc PR B 2
C10S C -0.062(2) 0.5807(14) 0.145(3) 0.042(8) Uani 0.12 1 d PGDU B 2
H10S H -0.1094 0.5365 0.1201 0.051 Uiso 0.12 1 calc PR B 2
C11S C -0.115(2) 0.6458(15) 0.161(2) 0.043(8) Uani 0.12 1 d PGDU B 2
H11S H -0.1985 0.6460 0.1472 0.052 Uiso 0.12 1 calc PR B 2
C12S C -0.0456(19) 0.7105(13) 0.1975(17) 0.040(8) Uani 0.12 1 d PGDU B 2
H12S H -0.0818 0.7550 0.2085 0.049 Uiso 0.12 1 calc PR B 2
Cl51 Cl 1.0365(4) 0.6253(2) 0.4998(2) 0.0548(12) Uani 0.50 1 d PDU C -1
Cl52 Cl 0.8436(5) 0.5461(4) 0.5614(3) 0.095(2) Uani 0.50 1 d PDU C -1
C13S C 1.0423(12) 0.5348(3) 0.4909(7) 0.036(3) Uani 0.50 1 d PGDU C -1
C14S C 0.9554(12) 0.4995(4) 0.5179(7) 0.050(3) Uani 0.50 1 d PGDU C -1
C15S C 0.9545(9) 0.4254(4) 0.5076(5) 0.062(4) Uani 0.50 1 d PGDU C -1
H15S H 0.8951 0.4012 0.5260 0.074 Uiso 0.50 1 calc PR C -1
C16S C 1.0406(9) 0.3865(3) 0.4702(5) 0.056(3) Uani 0.50 1 d PGDU C -1
H16S H 1.0401 0.3358 0.4632 0.067 Uiso 0.50 1 calc PR C -1
C17S C 1.1276(9) 0.4218(4) 0.4432(5) 0.048(4) Uani 0.50 1 d PGDU C -1
H17S H 1.1865 0.3952 0.4177 0.058 Uiso 0.50 1 calc PR C -1
C18S C 1.1284(8) 0.4960(4) 0.4536(5) 0.039(3) Uani 0.50 1 d PGDU C -1
H18S H 1.1879 0.5201 0.4351 0.046 Uiso 0.50 1 calc PR C -1
Cl61 Cl 0.8390(10) 1.0454(6) 0.5885(4) 0.098(4) Uani 0.268(5) 1 d PDU D -1
Cl62 Cl 0.7898(11) 0.9577(10) 0.4498(5) 0.099(5) Uani 0.268(5) 1 d PDU D -1
C19S C 0.9631(9) 1.026(2) 0.5426(6) 0.079(7) Uani 0.268(5) 1 d PGDU D -1
C20S C 0.9406(10) 0.9894(19) 0.4805(6) 0.080(7) Uani 0.268(5) 1 d PGDU D -1
C21S C 1.0405(13) 0.9766(19) 0.4429(6) 0.078(7) Uani 0.268(5) 1 d PGDU D -1
H21S H 1.0251 0.9516 0.4005 0.093 Uiso 0.268(5) 1 calc PR D -1
C22S C 1.1629(12) 1.000(2) 0.4675(9) 0.084(7) Uani 0.268(5) 1 d PGDU D -1
H22S H 1.2311 0.9915 0.4418 0.100 Uiso 0.268(5) 1 calc PR D -1
C23S C 1.1854(9) 1.037(2) 0.5296(9) 0.089(8) Uani 0.268(5) 1 d PGDU D -1
H23S H 1.2690 1.0530 0.5463 0.107 Uiso 0.268(5) 1 calc PR D -1
C24S C 1.0855(10) 1.050(2) 0.5671(7) 0.079(7) Uani 0.268(5) 1 d PGDU D -1
H24S H 1.1009 1.0746 0.6096 0.095 Uiso 0.268(5) 1 calc PR D -1
Cl63 Cl 1.0108(12) 0.9291(6) 0.3910(4) 0.085(5) Uani 0.232(5) 1 d PDU D -2
Cl64 Cl 0.7913(10) 0.9553(11) 0.4783(7) 0.095(6) Uani 0.232(5) 1 d PDU D -2
C25S C 1.0395(12) 0.984(2) 0.4661(6) 0.061(7) Uani 0.232(5) 1 d PGDU D -2
C26S C 0.9415(12) 0.995(2) 0.5048(6) 0.067(7) Uani 0.232(5) 1 d PGDU D -2
C27S C 0.9654(18) 1.036(2) 0.5661(6) 0.067(8) Uani 0.232(5) 1 d PGDU D -2
H27S H 0.8984 1.0442 0.5925 0.081 Uiso 0.232(5) 1 calc PR D -2
C28S C 1.087(2) 1.066(2) 0.5886(7) 0.066(8) Uani 0.232(5) 1 d PGDU D -2
H28S H 1.1038 1.0936 0.6305 0.079 Uiso 0.232(5) 1 calc PR D -2
C29S C 1.1854(16) 1.054(2) 0.5499(9) 0.069(8) Uani 0.232(5) 1 d PGDU D -2
H29S H 1.2688 1.0743 0.5653 0.083 Uiso 0.232(5) 1 calc PR D -2
C30S C 1.1615(13) 1.013(2) 0.4886(8) 0.060(7) Uani 0.232(5) 1 d PGDU D -2
H30S H 1.2285 1.0056 0.4622 0.072 Uiso 0.232(5) 1 calc PR D -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
N104 Fe1 N102 179.1(2) . .
N104 Fe1 N103 89.1(2) . .
N102 Fe1 N103 90.3(2) . .
N104 Fe1 N101 90.7(2) . .
N102 Fe1 N101 89.8(2) . .
N103 Fe1 N101 179.6(3) . .
C104 N101 C101 107.5(5) . .
C104 N101 Fe1 126.9(4) . .
C101 N101 Fe1 125.4(5) . .
C105 N102 C108 107.3(5) . .
C105 N102 Fe1 126.9(4) . .
C108 N102 Fe1 125.7(4) . .
C109 N103 C112 107.7(5) . .
C109 N103 Fe1 126.1(5) . .
C112 N103 Fe1 126.2(4) . .
C113 N104 C116 107.8(5) . .
C113 N104 Fe1 126.9(4) . .
C116 N104 Fe1 125.3(4) . .
C101 N105 C116 122.6(6) . .
C104 N106 C105 123.2(6) . .
C108 N107 C109 123.0(6) . .
C112 N108 C113 121.1(6) . .
N105 C101 N101 127.8(6) . .
N105 C101 C102 123.7(6) . .
N101 C101 C102 108.5(6) . .
C103 C102 C117 120.5(6) . .
C103 C102 C101 108.1(6) . .
C117 C102 C101 131.4(6) . .
C120 C103 C102 121.3(6) . .
C120 C103 C104 133.1(6) . .
C102 C103 C104 105.5(6) . .
N106 C104 N101 126.4(6) . .
N106 C104 C103 123.4(6) . .
N101 C104 C103 110.3(5) . .
N106 C105 N102 126.8(6) . .
N106 C105 C106 123.1(6) . .
N102 C105 C106 110.1(5) . .
C121 C106 C107 121.1(6) . .
C121 C106 C105 132.5(6) . .
C107 C106 C105 106.4(6) . .
C124 C107 C106 119.7(6) . .
C124 C107 C108 133.4(6) . .
C106 C107 C108 106.8(5) . .
N107 C108 N102 127.8(6) . .
N107 C108 C107 122.9(6) . .
N102 C108 C107 109.4(5) . .
N107 C109 N103 127.0(6) . .
N107 C109 C110 122.9(6) . .
N103 C109 C110 110.1(6) . .
C111 C110 C125 120.9(6) . .
C111 C110 C109 105.8(6) . .
C125 C110 C109 133.3(6) . .
C110 C111 C128 121.0(6) . .
C110 C111 C112 108.7(6) . .
C128 C111 C112 130.3(6) . .
N108 C112 N103 128.2(6) . .
N108 C112 C111 124.1(6) . .
N103 C112 C111 107.6(6) . .
N108 C113 N104 128.5(6) . .
N108 C113 C114 121.4(6) . .
N104 C113 C114 110.0(5) . .
C129 C114 C115 120.6(6) . .
C129 C114 C113 133.4(6) . .
C115 C114 C113 106.0(6) . .
C132 C115 C114 118.7(7) . .
C132 C115 C116 134.3(6) . .
C114 C115 C116 106.9(6) . .
N105 C116 N104 128.0(6) . .
N105 C116 C115 122.7(6) . .
N104 C116 C115 109.4(6) . .
C118 C117 C102 118.0(6) . .
C118 C117 Cl1 119.8(5) . .
C102 C117 Cl1 122.1(5) . .
C117 C118 C119 121.1(6) . .
C117 C118 Cl2 119.6(5) . .
C119 C118 Cl2 119.3(5) . .
C120 C119 C118 120.1(6) . .
C120 C119 Cl3 120.0(5) . .
C118 C119 Cl3 119.9(5) . .
C103 C120 C119 118.8(6) . .
C103 C120 Cl4 122.6(5) . .
C119 C120 Cl4 118.6(5) . .
C106 C121 C122 119.0(6) . .
C106 C121 Cl5 122.3(5) . .
C122 C121 Cl5 118.7(5) . .
C121 C122 C123 119.6(6) . .
C121 C122 Cl6 120.8(5) . .
C123 C122 Cl6 119.6(5) . .
C124 C123 C122 120.9(6) . .
C124 C123 Cl7 121.2(5) . .
C122 C123 Cl7 118.0(5) . .
C123 C124 C107 119.7(6) . .
C123 C124 Cl8 119.3(5) . .
C107 C124 Cl8 121.0(5) . .
C126 C125 C110 119.4(6) . .
C126 C125 Cl9 118.2(5) . .
C110 C125 Cl9 122.3(5) . .
C125 C126 C127 120.7(6) . .
C125 C126 Cl10 121.3(6) . .
C127 C126 Cl10 117.9(6) . .
C128 C127 C126 119.3(6) . .
C128 C127 Cl11 120.4(5) . .
C126 C127 Cl11 120.3(5) . .
C127 C128 C111 118.5(6) . .
C127 C128 Cl12 118.0(5) . .
C111 C128 Cl12 123.4(5) . .
C130 C129 C114 118.5(6) . .
C130 C129 Cl13 120.3(5) . .
C114 C129 Cl13 121.2(5) . .
C129 C130 C131 122.1(7) . .
C129 C130 Cl14 119.4(6) . .
C131 C130 Cl14 118.5(5) . .
C130 C131 C132 120.0(6) . .
C130 C131 Cl15 120.6(6) . .
C132 C131 Cl15 119.3(5) . .
C131 C132 C115 119.9(6) . .
C131 C132 Cl16 119.6(5) . .
C115 C132 Cl16 120.4(6) . .
N201 Fe2 N201 180.0(4) 2 .
N201 Fe2 N202 90.1(2) 2 .
N201 Fe2 N202 89.9(2) . .
N201 Fe2 N202 89.9(2) 2 2
N201 Fe2 N202 90.1(2) . 2
N202 Fe2 N202 180.0(4) . 2
C204 N201 C201 107.2(5) . .
C204 N201 Fe2 126.5(4) . .
C201 N201 Fe2 126.3(4) . .
C205 N202 C208 108.2(5) . .
C205 N202 Fe2 125.9(4) . .
C208 N202 Fe2 125.9(4) . .
C205 N203 C204 121.5(6) . .
C208 N204 C201 122.9(6) 2 .
N204 C201 N201 126.9(6) . .
N204 C201 C202 123.6(6) . .
N201 C201 C202 109.4(6) . .
C203 C202 C209 120.6(7) . .
C203 C202 C201 107.4(6) . .
C209 C202 C201 132.0(7) . .
C212 C203 C202 121.5(6) . .
C212 C203 C204 132.2(6) . .
C202 C203 C204 106.3(6) . .
N203 C204 N201 127.9(6) . .
N203 C204 C203 122.5(6) . .
N201 C204 C203 109.6(5) . .
N203 C205 N202 128.2(6) . .
N203 C205 C206 122.1(6) . .
N202 C205 C206 109.6(6) . .
C213 C206 C207 121.2(6) . .
C213 C206 C205 132.7(7) . .
C207 C206 C205 106.0(6) . .
C216 C207 C206 119.8(6) . .
C216 C207 C208 132.7(7) . .
C206 C207 C208 107.5(6) . .
N204 C208 N202 127.8(6) 2 .
N204 C208 C207 123.4(6) 2 .
N202 C208 C207 108.7(6) . .
C210 C209 C202 118.5(6) . .
C210 C209 Cl21 119.8(5) . .
C202 C209 Cl21 121.7(6) . .
C209 C210 C211 120.8(6) . .
C209 C210 Cl22 119.8(5) . .
C211 C210 Cl22 119.4(6) . .
C210 C211 C212 120.9(6) . .
C210 C211 Cl23 120.4(5) . .
C212 C211 Cl23 118.7(6) . .
C203 C212 C211 117.7(6) . .
C203 C212 Cl24 123.1(5) . .
C211 C212 Cl24 119.2(5) . .
C214 C213 C206 119.2(7) . .
C214 C213 Cl25 119.0(6) . .
C206 C213 Cl25 121.8(5) . .
C213 C214 C215 119.5(7) . .
C213 C214 Cl26 121.0(6) . .
C215 C214 Cl26 119.5(5) . .
C216 C215 C214 121.1(6) . .
C216 C215 Cl27 120.0(5) . .
C214 C215 Cl27 118.7(6) . .
C215 C216 C207 119.1(6) . .
C215 C216 Cl28 119.3(5) . .
C207 C216 Cl28 121.5(6) . .
P301 N301 P302 136.8(3) . .
N301 P301 C301 108.7(3) . .
N301 P301 C313 109.4(3) . .
C301 P301 C313 107.5(3) . .
N301 P301 C307 115.4(3) . .
C301 P301 C307 108.3(3) . .
C313 P301 C307 107.2(3) . .
N301 P302 C319 114.5(3) . .
N301 P302 C331 112.7(3) . .
C319 P302 C331 107.6(3) . .
N301 P302 C325 106.8(3) . .
C319 P302 C325 108.2(3) . .
C331 P302 C325 106.6(3) . .
C302 C301 C306 118.2(6) . .
C302 C301 P301 123.9(5) . .
C306 C301 P301 117.8(5) . .
C303 C302 C301 120.6(6) . .
C304 C303 C302 120.6(7) . .
C303 C304 C305 120.7(8) . .
C304 C305 C306 120.5(7) . .
C305 C306 C301 119.4(6) . .
C312 C307 C308 119.6(6) . .
C312 C307 P301 121.0(5) . .
C308 C307 P301 119.2(5) . .
C309 C308 C307 119.5(7) . .
C310 C309 C308 120.1(7) . .
C311 C310 C309 121.1(7) . .
C310 C311 C312 119.6(7) . .
C307 C312 C311 120.1(7) . .
C314 C313 C318 118.8(6) . .
C314 C313 P301 122.2(5) . .
C318 C313 P301 118.9(5) . .
C313 C314 C315 121.6(6) . .
C316 C315 C314 119.4(7) . .
C315 C316 C317 120.1(6) . .
C316 C317 C318 120.7(6) . .
C313 C318 C317 119.4(6) . .
C320 C319 C324 117.5(6) . .
C320 C319 P302 121.0(5) . .
C324 C319 P302 121.3(5) . .
C319 C320 C321 121.4(7) . .
C322 C321 C320 119.9(7) . .
C321 C322 C323 120.1(8) . .
C322 C323 C324 120.2(7) . .
C323 C324 C319 120.8(6) . .
C330 C325 C326 119.4(6) . .
C330 C325 P302 121.3(5) . .
C326 C325 P302 119.2(5) . .
C327 C326 C325 120.4(6) . .
C326 C327 C328 119.6(7) . .
C329 C328 C327 120.6(6) . .
C328 C329 C330 119.6(7) . .
C325 C330 C329 120.2(7) . .
C336 C331 C332 117.5(6) . .
C336 C331 P302 120.7(5) . .
C332 C331 P302 121.7(6) . .
C333 C332 C331 121.3(7) . .
C334 C333 C332 119.6(8) . .
C333 C334 C335 120.4(7) . .
C336 C335 C334 119.2(7) . .
C331 C336 C335 122.0(7) . .
C2S C1S C6S 120.0 . .
C2S C1S Cl41 119.7(3) . .
C6S C1S Cl41 120.2(3) . .
C1S C2S C3S 120.0 . .
C1S C2S Cl42 120.3(3) . .
C3S C2S Cl42 119.7(3) . .
C4S C3S C2S 120.0 . .
C3S C4S C5S 120.0 . .
C4S C5S C6S 120.0 . .
C5S C6S C1S 120.0 . .
C8S C7S C12S 120.0 . .
C8S C7S Cl43 119.9(4) . .
C12S C7S Cl43 120.0(4) . .
C9S C8S C7S 120.0 . .
C9S C8S Cl44 119.3(4) . .
C7S C8S Cl44 120.3(4) . .
C8S C9S C10S 120.0 . .
C9S C10S C11S 120.0 . .
C12S C11S C10S 120.0 . .
C11S C12S C7S 120.0 . .
C14S C13S C18S 120.0 . .
C14S C13S Cl51 119.8(4) . .
C18S C13S Cl51 120.0(4) . .
C15S C14S C13S 120.0 . .
C15S C14S Cl52 119.5(4) . .
C13S C14S Cl52 120.4(4) . .
C16S C15S C14S 120.0 . .
C15S C16S C17S 120.0 . .
C18S C17S C16S 120.0 . .
C17S C18S C13S 120.0 . .
C20S C19S C24S 120.0 . .
C20S C19S Cl61 119.9(4) . .
C24S C19S Cl61 120.0(4) . .
C19S C20S C21S 120.0 . .
C19S C20S Cl62 120.5(4) . .
C21S C20S Cl62 119.5(4) . .
C22S C21S C20S 120.0 . .
C21S C22S C23S 120.0 . .
C24S C23S C22S 120.0 . .
C23S C24S C19S 120.0 . .
C26S C25S C30S 120.0 . .
C26S C25S Cl63 119.9(4) . .
C30S C25S Cl63 120.0(4) . .
C27S C26S C25S 120.0 . .
C27S C26S Cl64 119.5(4) . .
C25S C26S Cl64 120.4(4) . .
C26S C27S C28S 120.0 . .
C29S C28S C27S 120.0 . .
C30S C29S C28S 120.0 . .
C29S C30S C25S 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N104 1.925(5) .
Fe1 N102 1.929(5) .
Fe1 N103 1.937(5) .
Fe1 N101 1.943(5) .
N101 C104 1.381(8) .
N101 C101 1.395(7) .
N102 C105 1.381(8) .
N102 C108 1.390(7) .
N103 C109 1.384(7) .
N103 C112 1.388(8) .
N104 C113 1.368(8) .
N104 C116 1.406(7) .
N105 C101 1.310(8) .
N105 C116 1.317(8) .
N106 C104 1.329(7) .
N106 C105 1.331(7) .
N107 C108 1.310(7) .
N107 C109 1.322(8) .
N108 C112 1.307(7) .
N108 C113 1.317(7) .
C101 C102 1.448(8) .
C102 C103 1.399(8) .
C102 C117 1.412(8) .
C103 C120 1.379(9) .
C103 C104 1.453(8) .
C105 C106 1.456(8) .
C106 C121 1.384(8) .
C106 C107 1.399(8) .
C107 C124 1.395(8) .
C107 C108 1.459(9) .
C109 C110 1.454(9) .
C110 C111 1.372(9) .
C110 C125 1.381(8) .
C111 C128 1.401(9) .
C111 C112 1.465(8) .
C113 C114 1.469(8) .
C114 C129 1.402(8) .
C114 C115 1.417(8) .
C115 C132 1.413(8) .
C115 C116 1.448(9) .
C117 C118 1.395(9) .
C117 Cl1 1.693(6) .
C118 C119 1.406(9) .
C118 Cl2 1.719(6) .
C119 C120 1.406(8) .
C119 Cl3 1.715(7) .
C120 Cl4 1.724(7) .
C121 C122 1.394(8) .
C121 Cl5 1.723(6) .
C122 C123 1.420(8) .
C122 Cl6 1.712(7) .
C123 C124 1.362(9) .
C123 Cl7 1.710(6) .
C124 Cl8 1.715(6) .
C125 C126 1.377(9) .
C125 Cl9 1.720(7) .
C126 C127 1.416(9) .
C126 Cl10 1.730(6) .
C127 C128 1.398(8) .
C127 Cl11 1.717(7) .
C128 Cl12 1.732(7) .
C129 C130 1.380(8) .
C129 Cl13 1.712(6) .
C130 C131 1.383(9) .
C130 Cl14 1.731(7) .
C131 C132 1.386(9) .
C131 Cl15 1.713(6) .
C132 Cl16 1.729(6) .
Fe2 N201 1.928(5) 2
Fe2 N201 1.928(5) .
Fe2 N202 1.934(5) .
Fe2 N202 1.934(5) 2
N201 C204 1.380(7) .
N201 C201 1.400(7) .
N202 C205 1.388(8) .
N202 C208 1.393(7) .
N203 C205 1.316(7) .
N203 C204 1.324(7) .
N204 C208 1.307(8) 2
N204 C201 1.316(7) .
C201 C202 1.460(9) .
C202 C203 1.384(9) .
C202 C209 1.396(8) .
C203 C212 1.381(9) .
C203 C204 1.481(8) .
C205 C206 1.470(8) .
C206 C213 1.387(9) .
C206 C207 1.406(9) .
C207 C216 1.388(8) .
C207 C208 1.466(9) .
C208 N204 1.307(8) 2
C209 C210 1.381(9) .
C209 Cl21 1.716(7) .
C210 C211 1.388(9) .
C210 Cl22 1.722(6) .
C211 C212 1.406(8) .
C211 Cl23 1.733(7) .
C212 Cl24 1.710(7) .
C213 C214 1.386(8) .
C213 Cl25 1.713(7) .
C214 C215 1.418(9) .
C214 Cl26 1.708(7) .
C215 C216 1.383(9) .
C215 Cl27 1.729(6) .
C216 Cl28 1.720(6) .
N301 P301 1.581(4) .
N301 P302 1.586(5) .
P301 C301 1.785(7) .
P301 C313 1.786(6) .
P301 C307 1.794(6) .
P302 C319 1.786(7) .
P302 C331 1.796(6) .
P302 C325 1.801(6) .
C301 C302 1.384(8) .
C301 C306 1.401(8) .
C302 C303 1.379(9) .
C303 C304 1.349(9) .
C304 C305 1.352(9) .
C305 C306 1.398(9) .
C307 C312 1.383(8) .
C307 C308 1.406(9) .
C308 C309 1.385(8) .
C309 C310 1.373(9) .
C310 C311 1.370(10) .
C311 C312 1.397(8) .
C313 C314 1.365(8) .
C313 C318 1.392(8) .
C314 C315 1.399(8) .
C315 C316 1.360(8) .
C316 C317 1.373(9) .
C317 C318 1.398(8) .
C319 C320 1.376(8) .
C319 C324 1.397(8) .
C320 C321 1.382(10) .
C321 C322 1.363(9) .
C322 C323 1.365(9) .
C323 C324 1.376(9) .
C325 C330 1.379(9) .
C325 C326 1.392(9) .
C326 C327 1.368(8) .
C327 C328 1.386(9) .
C328 C329 1.372(9) .
C329 C330 1.386(8) .
C331 C336 1.371(9) .
C331 C332 1.392(8) .
C332 C333 1.373(8) .
C333 C334 1.366(10) .
C334 C335 1.378(9) .
C335 C336 1.372(8) .
Cl41 C1S 1.724(4) .
Cl42 C2S 1.721(4) .
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C2S C3S 1.3900 .
C3S C4S 1.3900 .
C4S C5S 1.3900 .
C5S C6S 1.3900 .
Cl43 C7S 1.724(4) .
Cl44 C8S 1.723(4) .
C7S C8S 1.3900 .
C7S C12S 1.3900 .
C8S C9S 1.3900 .
C9S C10S 1.3900 .
C10S C11S 1.3900 .
C11S C12S 1.3900 .
Cl51 C13S 1.723(4) .
Cl52 C14S 1.722(4) .
C13S C14S 1.3900 .
C13S C18S 1.3900 .
C14S C15S 1.3900 .
C15S C16S 1.3900 .
C16S C17S 1.3900 .
C17S C18S 1.3900 .
Cl61 C19S 1.723(4) .
Cl62 C20S 1.722(4) .
C19S C20S 1.3900 .
C19S C24S 1.3900 .
C20S C21S 1.3900 .
C21S C22S 1.3900 .
C22S C23S 1.3900 .
C23S C24S 1.3900 .
Cl63 C25S 1.724(4) .
Cl64 C26S 1.722(4) .
C25S C26S 1.3900 .
C25S C30S 1.3900 .
C26S C27S 1.3900 .
C27S C28S 1.3900 .
C28S C29S 1.3900 .
C29S C30S 1.3900 .
