#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/28/7112870.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_7112870
loop_
_publ_author_name
'Tanaka, Yuya'
'Koike, Takashi'
'Akita, Munetaka'
_publ_section_title
;
 2-Dimensional molecular wiring based on toroidal delocalization of
 hexaarylbenzene.
;
_journal_issue                   25
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4529
_journal_page_last               4531
_journal_paper_doi               10.1039/c0cc00128g
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C103 H88 Cl6 Fe2 P4 S2 '
_chemical_formula_sum            'C103 H88 Cl6 Fe2 P4 S2'
_chemical_formula_weight         1838.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.363(8)
_cell_angle_beta                 105.373(6)
_cell_angle_gamma                115.240(6)
_cell_formula_units_Z            2
_cell_length_a                   17.548(3)
_cell_length_b                   17.970(2)
_cell_length_c                   18.225(3)
_cell_measurement_reflns_used    8474
_cell_measurement_temperature    213.2
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      3.0
_cell_volume                     4562.6(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      213
_diffrn_detector_area_resol_mean 10.00
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37206
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.92
_refine_diff_density_min         -1.29
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.308
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         10679
_refine_ls_R_factor_gt           0.0887
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2555
_reflns_number_gt                10679
_reflns_number_total             19008
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            c0cc00128g.txt
_cod_data_source_block           compound1
_cod_original_cell_volume        4562(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C103 H88 Cl6 Fe2 P4 S2 '
_cod_database_code               7112870
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_calc_flag
Fe(1) Fe 0.53002(5) 0.20393(5) 0.41057(5) 0.0352(2) Uani 1.00 d
Fe(2) Fe 0.83039(5) 0.64628(5) 0.24359(5) 0.0373(2) Uani 1.00 d
Cl(1) Cl 0.7743(3) 0.0903(3) 0.5680(3) 0.16168(2) Uiso 1.00 d
Cl(2) Cl 0.8042(3) 0.1661(3) 0.7402(3) 0.17716(2) Uiso 1.00 d
Cl(3) Cl 0.5042(6) 0.7919(6) 0.0650(6) 0.31816(5) Uiso 1.00 d
Cl(4) Cl 0.6973(8) 0.8983(7) 0.1978(6) 0.37584(6) Uiso 1.00 d
Cl(5) Cl 0.710(1) 0.167(1) 0.033(1) 0.5815(1) Uiso 1.00 d
Cl(6) Cl 0.626(2) -0.003(2) 0.024(1) 0.6324(1) Uiso 1.00 d
S(1) S 0.6546(1) 0.41611(9) 0.52618(9) 0.0383(3) Uani 1.00 d
S(2) S 0.8703(1) 0.6852(1) 0.43602(9) 0.0413(3) Uani 1.00 d
P(1) P 0.4661(1) 0.22478(9) 0.30490(9) 0.0362(3) Uani 1.00 d
P(2) P 0.5772(1) 0.14006(9) 0.33218(9) 0.0365(3) Uani 1.00 d
P(3) P 0.7956(1) 0.5076(1) 0.19737(9) 0.0382(3) Uani 1.00 d
P(4) P 0.6897(1) 0.5973(1) 0.16062(9) 0.0394(3) Uani 1.00 d
C(1) C 0.8116(4) 0.5913(3) 0.5957(3) 0.034(1) Uani 1.00 d
C(2) C 0.8260(4) 0.6616(4) 0.5682(3) 0.036(1) Uani 1.00 d
C(3) C 0.8748(4) 0.7520(4) 0.6272(3) 0.037(1) Uani 1.00 d
C(4) C 0.9113(4) 0.7727(4) 0.7127(3) 0.037(1) Uani 1.00 d
C(5) C 0.8964(4) 0.7028(4) 0.7394(3) 0.038(1) Uani 1.00 d
C(6) C 0.8462(4) 0.6128(4) 0.6814(3) 0.036(1) Uani 1.00 d
C(11) C 0.7587(4) 0.4962(4) 0.5332(3) 0.037(1) Uani 1.00 d
C(12) C 0.7788(4) 0.4572(4) 0.4729(3) 0.038(1) Uani 1.00 d
C(13) C 0.7119(4) 0.3636(4) 0.4249(3) 0.036(1) Uani 1.00 d
C(14) C 0.6387(4) 0.3280(4) 0.4456(3) 0.036(1) Uani 1.00 d
C(21) C 0.7934(4) 0.6400(4) 0.4771(3) 0.037(1) Uani 1.00 d
C(22) C 0.7074(4) 0.5790(4) 0.4139(3) 0.040(1) Uani 1.00 d
C(23) C 0.7064(4) 0.5710(4) 0.3345(3) 0.042(1) Uani 1.00 d
C(24) C 0.7894(4) 0.6232(4) 0.3315(3) 0.040(1) Uani 1.00 d
C(31) C 0.8838(4) 0.8245(3) 0.5980(3) 0.038(1) Uani 1.00 d
C(32) C 0.8041(4) 0.8239(4) 0.5572(4) 0.049(1) Uani 1.00 d
C(33) C 0.8115(5) 0.8939(5) 0.5324(5) 0.061(2) Uani 1.00 d
C(34) C 0.8965(6) 0.9613(5) 0.5462(5) 0.070(2) Uani 1.00 d
C(35) C 0.9754(5) 0.9620(4) 0.5853(5) 0.061(2) Uani 1.00 d
C(36) C 0.9682(4) 0.8937(4) 0.6120(4) 0.049(1) Uani 1.00 d
C(41) C 0.9710(4) 0.8694(4) 0.7729(3) 0.041(1) Uani 1.00 d
C(42) C 0.9374(5) 0.9260(4) 0.7838(4) 0.052(2) Uani 1.00 d
C(43) C 0.9981(6) 1.0188(4) 0.8325(4) 0.064(2) Uani 1.00 d
C(44) C 1.0920(6) 1.0540(5) 0.8713(5) 0.068(2) Uani 1.00 d
C(45) C 1.1264(5) 0.9973(4) 0.8643(4) 0.065(2) Uani 1.00 d
C(46) C 1.0651(4) 0.9057(4) 0.8161(4) 0.053(2) Uani 1.00 d
C(51) C 0.9337(4) 0.7260(4) 0.8314(3) 0.041(1) Uani 1.00 d
C(52) C 0.8982(5) 0.7609(4) 0.8805(4) 0.057(2) Uani 1.00 d
C(53) C 0.9294(6) 0.7802(5) 0.9643(5) 0.074(2) Uani 1.00 d
C(54) C 0.9962(7) 0.7647(5) 1.0015(4) 0.081(3) Uani 1.00 d
C(55) C 1.0323(6) 0.7309(5) 0.9556(5) 0.072(2) Uani 1.00 d
C(56) C 1.0022(5) 0.7106(4) 0.8698(4) 0.059(2) Uani 1.00 d
C(61) C 0.8306(4) 0.5379(3) 0.7099(3) 0.034(1) Uani 1.00 d
C(62) C 0.7808(4) 0.5212(4) 0.7578(4) 0.044(1) Uani 1.00 d
C(63) C 0.7640(5) 0.4491(5) 0.7805(4) 0.055(2) Uani 1.00 d
C(64) C 0.7955(5) 0.3943(4) 0.7565(4) 0.055(2) Uani 1.00 d
C(65) C 0.8454(4) 0.4101(4) 0.7086(4) 0.049(2) Uani 1.00 d
C(66) C 0.8631(4) 0.4815(4) 0.6865(4) 0.045(1) Uani 1.00 d
C(100) C 0.4137(4) 0.1515(4) 0.4376(4) 0.049(2) Uani 1.00 d
C(101) C 0.4452(5) 0.0913(4) 0.4281(4) 0.049(1) Uani 1.00 d
C(102) C 0.5373(5) 0.1373(4) 0.4899(4) 0.049(1) Uani 1.00 d
C(103) C 0.5626(5) 0.2257(4) 0.5374(4) 0.051(2) Uani 1.00 d
C(104) C 0.4858(5) 0.2357(4) 0.5054(4) 0.048(1) Uani 1.00 d
C(111) C 0.5337(4) 0.2322(4) 0.2418(4) 0.041(1) Uani 1.00 d
C(112) C 0.5590(4) 0.1603(4) 0.2355(4) 0.045(1) Uani 1.00 d
C(121) C 0.4539(4) 0.3223(4) 0.3204(4) 0.041(1) Uani 1.00 d
C(122) C 0.4834(4) 0.3815(4) 0.2834(4) 0.045(1) Uani 1.00 d
C(123) C 0.4683(4) 0.4533(4) 0.2968(4) 0.050(2) Uani 1.00 d
C(124) C 0.4244(5) 0.4645(5) 0.3476(5) 0.062(2) Uani 1.00 d
C(125) C 0.3965(6) 0.4094(6) 0.3851(5) 0.074(2) Uani 1.00 d
C(126) C 0.4115(6) 0.3388(5) 0.3732(5) 0.064(2) Uani 1.00 d
C(131) C 0.3478(4) 0.1369(4) 0.2227(4) 0.043(1) Uani 1.00 d
C(132) C 0.3045(5) 0.1558(4) 0.1613(5) 0.065(2) Uani 1.00 d
C(133) C 0.2201(6) 0.0897(5) 0.0953(5) 0.075(2) Uani 1.00 d
C(134) C 0.1782(5) 0.0023(5) 0.0884(5) 0.065(2) Uani 1.00 d
C(135) C 0.2186(5) -0.0165(5) 0.1482(5) 0.065(2) Uani 1.00 d
C(136) C 0.3033(4) 0.0500(4) 0.2155(4) 0.049(1) Uani 1.00 d
C(141) C 0.6963(4) 0.1648(4) 0.3696(4) 0.042(1) Uani 1.00 d
C(142) C 0.7597(5) 0.2210(4) 0.4513(4) 0.054(2) Uani 1.00 d
C(143) C 0.8499(5) 0.2385(5) 0.4768(5) 0.069(2) Uani 1.00 d
C(144) C 0.8772(5) 0.2008(5) 0.4212(6) 0.078(3) Uani 1.00 d
C(145) C 0.8153(5) 0.1435(5) 0.3407(5) 0.065(2) Uani 1.00 d
C(146) C 0.7260(4) 0.1258(4) 0.3145(4) 0.050(2) Uani 1.00 d
C(151) C 0.5170(4) 0.0165(4) 0.2958(4) 0.040(1) Uani 1.00 d
C(152) C 0.4358(4) -0.0432(4) 0.2226(4) 0.056(2) Uani 1.00 d
C(153) C 0.3864(5) -0.1351(5) 0.2037(5) 0.074(2) Uani 1.00 d
C(154) C 0.4174(5) -0.1691(4) 0.2567(6) 0.071(2) Uani 1.00 d
C(155) C 0.4981(5) -0.1112(5) 0.3291(5) 0.061(2) Uani 1.00 d
C(156) C 0.5463(4) -0.0196(4) 0.3477(4) 0.048(1) Uani 1.00 d
C(200) C 0.9115(5) 0.7133(5) 0.1882(4) 0.068(2) Uani 1.00 d
C(201) C 0.8805(5) 0.7673(5) 0.2271(5) 0.069(2) Uani 1.00 d
C(202) C 0.9179(5) 0.7880(4) 0.3134(4) 0.056(2) Uani 1.00 d
C(203) C 0.9699(4) 0.7472(4) 0.3265(4) 0.052(2) Uani 1.00 d
C(204) C 0.9643(4) 0.7013(5) 0.2493(5) 0.061(2) Uani 1.00 d
C(211) C 0.6688(4) 0.4314(4) 0.1557(4) 0.043(1) Uani 1.00 d
C(212) C 0.6174(4) 0.4715(4) 0.1139(4) 0.042(1) Uani 1.00 d
C(221) C 0.8435(4) 0.4647(4) 0.2663(4) 0.043(1) Uani 1.00 d
C(222) C 0.8071(5) 0.3730(4) 0.2430(5) 0.060(2) Uani 1.00 d
C(223) C 0.8495(6) 0.3417(5) 0.2917(6) 0.072(2) Uani 1.00 d
C(224) C 0.9286(6) 0.4040(6) 0.3660(5) 0.065(2) Uani 1.00 d
C(225) C 0.9631(5) 0.4919(5) 0.3894(4) 0.054(2) Uani 1.00 d
C(226) C 0.9210(4) 0.5238(4) 0.3410(4) 0.046(1) Uani 1.00 d
C(231) C 0.8224(4) 0.4654(4) 0.1103(4) 0.044(1) Uani 1.00 d
C(232) C 0.7555(5) 0.4146(4) 0.0271(4) 0.047(1) Uani 1.00 d
C(233) C 0.7806(6) 0.3870(5) -0.0351(4) 0.059(2) Uani 1.00 d
C(234) C 0.8696(6) 0.4061(5) -0.0183(4) 0.064(2) Uani 1.00 d
C(235) C 0.9356(5) 0.4557(5) 0.0633(5) 0.064(2) Uani 1.00 d
C(236) C 0.9122(5) 0.4848(4) 0.1272(4) 0.052(2) Uani 1.00 d
C(241) C 0.6173(4) 0.6321(4) 0.1982(4) 0.046(1) Uani 1.00 d
C(242) C 0.6569(5) 0.7032(4) 0.2758(4) 0.061(2) Uani 1.00 d
C(243) C 0.6014(6) 0.7233(5) 0.3080(5) 0.077(2) Uani 1.00 d
C(244) C 0.5067(5) 0.6780(5) 0.2612(5) 0.070(2) Uani 1.00 d
C(245) C 0.4671(5) 0.6102(5) 0.1822(5) 0.059(2) Uani 1.00 d
C(246) C 0.5216(4) 0.5880(4) 0.1508(4) 0.050(2) Uani 1.00 d
C(251) C 0.6788(4) 0.6229(4) 0.0679(4) 0.043(1) Uani 1.00 d
C(252) C 0.6468(5) 0.6782(5) 0.0521(4) 0.053(2) Uani 1.00 d
C(253) C 0.6498(6) 0.7013(5) -0.0147(5) 0.070(2) Uani 1.00 d
C(254) C 0.6835(6) 0.6698(5) -0.0673(5) 0.067(2) Uani 1.00 d
C(255) C 0.7154(5) 0.6156(5) -0.0515(4) 0.062(2) Uani 1.00 d
C(256) C 0.7124(5) 0.5913(4) 0.0140(4) 0.051(2) Uani 1.00 d
C(301) C 0.8203(7) 0.0920(7) 0.6703(6) 0.09995(4) Uiso 1.00 d
C(302) C 0.587(1) 0.868(1) 0.157(1) 0.17509(7) Uiso 1.00 d
C(303) C 0.713(2) 0.098(3) 0.081(2) 0.3170(2) Uiso 1.00 d
H(1) H 0.8326 0.4902 0.4634 0.0439 Uiso 1.00 calc
H(2) H 0.7176 0.3273 0.3809 0.0448 Uiso 1.00 calc
H(3) H 0.6531 0.5457 0.4230 0.0494 Uiso 1.00 calc
H(4) H 0.6495 0.5309 0.2834 0.0507 Uiso 1.00 calc
H(5) H 0.7431 0.7766 0.5454 0.0584 Uiso 1.00 calc
H(6) H 0.7556 0.8925 0.5057 0.0720 Uiso 1.00 calc
H(7) H 0.9028 1.0048 0.5243 0.0859 Uiso 1.00 calc
H(8) H 1.0362 1.0112 0.5988 0.0682 Uiso 1.00 calc
H(9) H 1.0238 0.8968 0.6416 0.0612 Uiso 1.00 calc
H(10) H 0.8708 0.9032 0.7581 0.0625 Uiso 1.00 calc
H(11) H 0.9730 1.0581 0.8371 0.0759 Uiso 1.00 calc
H(12) H 1.1327 1.1175 0.9034 0.0834 Uiso 1.00 calc
H(13) H 1.1937 1.0242 0.8906 0.0834 Uiso 1.00 calc
H(14) H 1.0882 0.8639 0.8142 0.0613 Uiso 1.00 calc
H(15) H 0.8497 0.7709 0.8541 0.0694 Uiso 1.00 calc
H(16) H 0.9046 0.8075 0.9969 0.0836 Uiso 1.00 calc
H(17) H 1.0138 0.7794 1.0596 0.0939 Uiso 1.00 calc
H(18) H 1.0812 0.7236 0.9819 0.0828 Uiso 1.00 calc
H(19) H 1.0257 0.6838 0.8376 0.0666 Uiso 1.00 calc
H(20) H 0.7575 0.5579 0.7757 0.0540 Uiso 1.00 calc
H(21) H 0.7290 0.4381 0.8138 0.0637 Uiso 1.00 calc
H(22) H 0.7817 0.3437 0.7721 0.0656 Uiso 1.00 calc
H(23) H 0.8667 0.3716 0.6905 0.0628 Uiso 1.00 calc
H(24) H 0.9024 0.4947 0.6563 0.0526 Uiso 1.00 calc
H(25) H 0.3532 0.1379 0.4030 0.0623 Uiso 1.00 calc
H(26) H 0.4111 0.0291 0.3882 0.0570 Uiso 1.00 calc
H(27) H 0.5770 0.1145 0.4990 0.0561 Uiso 1.00 calc
H(28) H 0.6226 0.2702 0.5839 0.0562 Uiso 1.00 calc
H(29) H 0.4845 0.2891 0.5278 0.0604 Uiso 1.00 calc
H(30) H 0.4965 0.2236 0.1872 0.0483 Uiso 1.00 calc
H(31) H 0.5882 0.2912 0.2675 0.0483 Uiso 1.00 calc
H(32) H 0.6142 0.1786 0.2262 0.0537 Uiso 1.00 calc
H(33) H 0.5096 0.1044 0.1879 0.0537 Uiso 1.00 calc
H(34) H 0.5164 0.3736 0.2502 0.0544 Uiso 1.00 calc
H(35) H 0.4883 0.4946 0.2704 0.0615 Uiso 1.00 calc
H(36) H 0.4116 0.5115 0.3553 0.0752 Uiso 1.00 calc
H(37) H 0.3643 0.4180 0.4188 0.0855 Uiso 1.00 calc
H(38) H 0.3942 0.3004 0.4005 0.0738 Uiso 1.00 calc
H(39) H 0.3335 0.2181 0.1647 0.0781 Uiso 1.00 calc
H(40) H 0.1904 0.1055 0.0530 0.0914 Uiso 1.00 calc
H(41) H 0.1192 -0.0449 0.0409 0.0768 Uiso 1.00 calc
H(42) H 0.1895 -0.0789 0.1436 0.0787 Uiso 1.00 calc
H(43) H 0.3315 0.0345 0.2574 0.0631 Uiso 1.00 calc
H(44) H 0.7411 0.2489 0.4893 0.0677 Uiso 1.00 calc
H(45) H 0.8952 0.2795 0.5341 0.0761 Uiso 1.00 calc
H(46) H 0.9412 0.2151 0.4421 0.0843 Uiso 1.00 calc
H(47) H 0.8333 0.1135 0.3015 0.0788 Uiso 1.00 calc
H(48) H 0.6811 0.0861 0.2584 0.0605 Uiso 1.00 calc
H(49) H 0.4136 -0.0204 0.1836 0.0684 Uiso 1.00 calc
H(50) H 0.3319 -0.1769 0.1534 0.0870 Uiso 1.00 calc
H(51) H 0.3824 -0.2332 0.2420 0.0861 Uiso 1.00 calc
H(52) H 0.5198 -0.1339 0.3698 0.0762 Uiso 1.00 calc
H(53) H 0.6039 0.0201 0.3972 0.0595 Uiso 1.00 calc
H(54) H 0.8976 0.6911 0.1293 0.0839 Uiso 1.00 calc
H(55) H 0.8429 0.7869 0.1988 0.0772 Uiso 1.00 calc
H(56) H 0.9102 0.8241 0.3548 0.0680 Uiso 1.00 calc
H(57) H 1.0049 0.7506 0.3789 0.0596 Uiso 1.00 calc
H(58) H 0.9943 0.6671 0.2415 0.0734 Uiso 1.00 calc
H(59) H 0.6501 0.3739 0.1132 0.0554 Uiso 1.00 calc
H(60) H 0.6516 0.4201 0.1981 0.0554 Uiso 1.00 calc
H(61) H 0.5610 0.4523 0.1220 0.0525 Uiso 1.00 calc
H(62) H 0.6008 0.4478 0.0556 0.0525 Uiso 1.00 calc
H(63) H 0.7510 0.3304 0.1915 0.0700 Uiso 1.00 calc
H(64) H 0.8256 0.2752 0.2705 0.0884 Uiso 1.00 calc
H(65) H 0.9593 0.3859 0.4043 0.0793 Uiso 1.00 calc
H(66) H 1.0179 0.5336 0.4413 0.0654 Uiso 1.00 calc
H(67) H 0.9457 0.5884 0.3607 0.0575 Uiso 1.00 calc
H(68) H 0.6921 0.4008 0.0137 0.0592 Uiso 1.00 calc
H(69) H 0.7350 0.3548 -0.0924 0.0728 Uiso 1.00 calc
H(70) H 0.8854 0.3834 -0.0627 0.0748 Uiso 1.00 calc
H(71) H 0.9987 0.4697 0.0764 0.0799 Uiso 1.00 calc
H(72) H 0.9587 0.5191 0.1850 0.0657 Uiso 1.00 calc
H(73) H 0.7234 0.7398 0.3046 0.0723 Uiso 1.00 calc
H(74) H 0.6301 0.7692 0.3632 0.0919 Uiso 1.00 calc
H(75) H 0.4697 0.6933 0.2833 0.0825 Uiso 1.00 calc
H(76) H 0.4013 0.5782 0.1488 0.0705 Uiso 1.00 calc
H(77) H 0.4940 0.5395 0.0960 0.0602 Uiso 1.00 calc
H(78) H 0.6192 0.6972 0.0866 0.0638 Uiso 1.00 calc
H(79) H 0.6327 0.7446 -0.0213 0.0824 Uiso 1.00 calc
H(80) H 0.6808 0.6811 -0.1154 0.0835 Uiso 1.00 calc
H(81) H 0.7434 0.5970 -0.0849 0.0768 Uiso 1.00 calc
H(82) H 0.7366 0.5542 0.0258 0.0627 Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.346 0.844
;International Tables for Crystallography
(1992, 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_publ_flag
P(1) Fe(1) P(2) 86.41(8) yes
P(1) Fe(1) C(14) 84.8(2) yes
P(1) Fe(1) C(100) 96.7(2) yes
P(1) Fe(1) C(101) 117.4(2) yes
P(1) Fe(1) C(102) 156.7(2) yes
P(1) Fe(1) C(103) 148.4(3) yes
P(1) Fe(1) C(104) 110.6(2) yes
P(2) Fe(1) C(14) 92.5(2) yes
P(2) Fe(1) C(100) 132.3(2) yes
P(2) Fe(1) C(101) 98.1(2) yes
P(2) Fe(1) C(102) 94.8(2) yes
P(2) Fe(1) C(103) 125.1(3) yes
P(2) Fe(1) C(104) 160.5(2) yes
C(14) Fe(1) C(100) 135.2(3) yes
C(14) Fe(1) C(101) 155.8(2) yes
C(14) Fe(1) C(102) 118.4(2) yes
C(14) Fe(1) C(103) 90.4(2) yes
C(14) Fe(1) C(104) 98.3(2) yes
C(100) Fe(1) C(101) 39.0(3) yes
C(100) Fe(1) C(102) 65.5(3) yes
C(100) Fe(1) C(103) 65.5(3) yes
C(100) Fe(1) C(104) 39.4(2) yes
C(101) Fe(1) C(102) 39.3(2) yes
C(101) Fe(1) C(103) 65.7(2) yes
C(101) Fe(1) C(104) 66.0(3) yes
C(102) Fe(1) C(103) 39.0(3) yes
C(102) Fe(1) C(104) 65.8(3) yes
C(103) Fe(1) C(104) 39.2(3) yes
P(3) Fe(2) P(4) 87.47(7) yes
P(3) Fe(2) C(24) 86.6(2) yes
P(3) Fe(2) C(200) 108.1(3) yes
P(3) Fe(2) C(201) 146.2(3) yes
P(3) Fe(2) C(202) 156.2(2) yes
P(3) Fe(2) C(203) 117.5(3) yes
P(3) Fe(2) C(204) 95.3(2) yes
P(4) Fe(2) C(24) 90.4(2) yes
P(4) Fe(2) C(200) 104.1(2) yes
P(4) Fe(2) C(201) 91.3(2) yes
P(4) Fe(2) C(202) 116.2(2) yes
P(4) Fe(2) C(203) 154.5(3) yes
P(4) Fe(2) C(204) 141.1(2) yes
C(24) Fe(2) C(200) 159.5(2) yes
C(24) Fe(2) C(201) 127.1(3) yes
C(24) Fe(2) C(202) 94.9(3) yes
C(24) Fe(2) C(203) 95.8(2) yes
C(24) Fe(2) C(204) 128.5(3) yes
C(200) Fe(2) C(201) 39.8(4) yes
C(200) Fe(2) C(202) 65.8(3) yes
C(200) Fe(2) C(203) 65.0(3) yes
C(200) Fe(2) C(204) 38.4(4) yes
C(201) Fe(2) C(202) 39.1(3) yes
C(201) Fe(2) C(203) 65.3(3) yes
C(201) Fe(2) C(204) 65.5(4) yes
C(202) Fe(2) C(203) 38.7(3) yes
C(202) Fe(2) C(204) 65.3(3) yes
C(203) Fe(2) C(204) 38.9(3) yes
C(11) S(1) C(14) 95.4(3) yes
C(21) S(2) C(24) 96.0(3) yes
Fe(1) P(1) C(111) 108.1(2) yes
Fe(1) P(1) C(121) 120.8(2) yes
Fe(1) P(1) C(131) 121.2(2) yes
C(111) P(1) C(121) 105.2(3) yes
C(111) P(1) C(131) 100.1(3) yes
C(121) P(1) C(131) 98.7(3) yes
Fe(1) P(2) C(112) 111.0(3) yes
Fe(1) P(2) C(141) 122.3(2) yes
Fe(1) P(2) C(151) 114.6(3) yes
C(112) P(2) C(141) 103.7(3) yes
C(112) P(2) C(151) 105.3(3) yes
C(141) P(2) C(151) 97.9(3) yes
Fe(2) P(3) C(211) 109.2(3) yes
Fe(2) P(3) C(221) 121.2(2) yes
Fe(2) P(3) C(231) 119.2(2) yes
C(211) P(3) C(221) 104.0(3) yes
C(211) P(3) C(231) 103.1(3) yes
C(221) P(3) C(231) 97.7(4) yes
Fe(2) P(4) C(212) 111.1(2) yes
Fe(2) P(4) C(241) 121.0(2) yes
Fe(2) P(4) C(251) 114.6(2) yes
C(212) P(4) C(241) 103.7(3) yes
C(212) P(4) C(251) 102.7(3) yes
C(241) P(4) C(251) 101.5(4) yes
C(2) C(1) C(6) 119.3(5) yes
C(2) C(1) C(11) 119.5(5) yes
C(6) C(1) C(11) 121.1(6) yes
C(1) C(2) C(3) 119.9(5) yes
C(1) C(2) C(21) 119.8(4) yes
C(3) C(2) C(21) 120.2(6) yes
C(2) C(3) C(4) 120.0(6) yes
C(2) C(3) C(31) 119.6(5) yes
C(4) C(3) C(31) 120.3(5) yes
C(3) C(4) C(5) 119.7(5) yes
C(3) C(4) C(41) 118.6(6) yes
C(5) C(4) C(41) 121.6(5) yes
C(4) C(5) C(6) 120.7(5) yes
C(4) C(5) C(51) 119.0(5) yes
C(6) C(5) C(51) 120.3(6) yes
C(1) C(6) C(5) 120.3(6) yes
C(1) C(6) C(61) 118.9(4) yes
C(5) C(6) C(61) 120.8(5) yes
S(1) C(11) C(1) 122.1(5) yes
S(1) C(11) C(12) 108.8(3) yes
C(1) C(11) C(12) 129.1(5) yes
C(11) C(12) C(13) 113.1(6) yes
C(12) C(13) C(14) 115.9(6) yes
Fe(1) C(14) S(1) 117.3(4) yes
Fe(1) C(14) C(13) 135.8(5) yes
S(1) C(14) C(13) 106.7(4) yes
S(2) C(21) C(2) 121.1(4) yes
S(2) C(21) C(22) 109.2(5) yes
C(2) C(21) C(22) 129.3(6) yes
C(21) C(22) C(23) 112.4(6) yes
C(22) C(23) C(24) 117.7(4) yes
Fe(2) C(24) S(2) 118.9(3) yes
Fe(2) C(24) C(23) 136.4(4) yes
S(2) C(24) C(23) 104.6(5) yes
C(3) C(31) C(32) 119.2(5) yes
C(3) C(31) C(36) 122.3(6) yes
C(32) C(31) C(36) 118.5(7) yes
C(31) C(32) C(33) 120.0(6) yes
C(32) C(33) C(34) 120.1(9) yes
C(33) C(34) C(35) 120.4(9) yes
C(34) C(35) C(36) 119.4(7) yes
C(31) C(36) C(35) 121.5(7) yes
C(4) C(41) C(42) 122.6(5) yes
C(4) C(41) C(46) 118.9(7) yes
C(42) C(41) C(46) 118.3(5) yes
C(41) C(42) C(43) 120.6(7) yes
C(42) C(43) C(44) 120.0(9) yes
C(43) C(44) C(45) 120.1(6) yes
C(44) C(45) C(46) 119.0(7) yes
C(41) C(46) C(45) 121.9(8) yes
C(5) C(51) C(52) 120.6(7) yes
C(5) C(51) C(56) 121.5(7) yes
C(52) C(51) C(56) 117.9(6) yes
C(51) C(52) C(53) 121.5(9) yes
C(52) C(53) C(54) 120.3(10) yes
C(53) C(54) C(55) 119.7(8) yes
C(54) C(55) C(56) 121.5(9) yes
C(51) C(56) C(55) 119.0(9) yes
C(6) C(61) C(62) 120.9(7) yes
C(6) C(61) C(66) 120.7(6) yes
C(62) C(61) C(66) 118.3(7) yes
C(61) C(62) C(63) 119.9(8) yes
C(62) C(63) C(64) 121.1(8) yes
C(63) C(64) C(65) 119.7(8) yes
C(64) C(65) C(66) 119.7(8) yes
C(61) C(66) C(65) 121.3(7) yes
Fe(1) C(100) C(101) 70.5(4) yes
Fe(1) C(100) C(104) 71.2(4) yes
C(101) C(100) C(104) 109.0(6) yes
Fe(1) C(101) C(100) 70.5(4) yes
Fe(1) C(101) C(102) 70.5(4) yes
C(100) C(101) C(102) 107.7(5) yes
Fe(1) C(102) C(101) 70.3(4) yes
Fe(1) C(102) C(103) 71.0(5) yes
C(101) C(102) C(103) 108.4(8) yes
Fe(1) C(103) C(102) 70.0(4) yes
Fe(1) C(103) C(104) 70.6(4) yes
C(102) C(103) C(104) 108.3(5) yes
Fe(1) C(104) C(100) 69.5(4) yes
Fe(1) C(104) C(103) 70.1(5) yes
C(100) C(104) C(103) 106.6(7) yes
P(1) C(111) C(112) 109.1(5) yes
P(2) C(112) C(111) 110.9(5) yes
P(1) C(121) C(122) 124.1(6) yes
P(1) C(121) C(126) 118.1(6) yes
C(122) C(121) C(126) 117.8(8) yes
C(121) C(122) C(123) 120.2(7) yes
C(122) C(123) C(124) 119.1(8) yes
C(123) C(124) C(125) 122.0(10) yes
C(124) C(125) C(126) 119(1) yes
C(121) C(126) C(125) 121.2(9) yes
P(1) C(131) C(132) 119.9(5) yes
P(1) C(131) C(136) 122.6(5) yes
C(132) C(131) C(136) 117.3(5) yes
C(131) C(132) C(133) 121.2(7) yes
C(132) C(133) C(134) 120.2(9) yes
C(133) C(134) C(135) 119.0(6) yes
C(134) C(135) C(136) 121.1(7) yes
C(131) C(136) C(135) 121.1(7) yes
P(2) C(141) C(142) 121.6(6) yes
P(2) C(141) C(146) 120.4(4) yes
C(142) C(141) C(146) 118.0(7) yes
C(141) C(142) C(143) 119.6(8) yes
C(142) C(143) C(144) 121.0(6) yes
C(143) C(144) C(145) 120.4(8) yes
C(144) C(145) C(146) 119.2(9) yes
C(141) C(146) C(145) 121.7(6) yes
P(2) C(151) C(152) 123.2(6) yes
P(2) C(151) C(156) 119.1(3) yes
C(152) C(151) C(156) 117.2(6) yes
C(151) C(152) C(153) 120.8(8) yes
C(152) C(153) C(154) 120.6(6) yes
C(153) C(154) C(155) 119.5(7) yes
C(154) C(155) C(156) 119.4(8) yes
C(151) C(156) C(155) 122.5(5) yes
Fe(2) C(200) C(201) 70.3(5) yes
Fe(2) C(200) C(204) 70.3(5) yes
C(201) C(200) C(204) 107.7(7) yes
Fe(2) C(201) C(200) 69.9(5) yes
Fe(2) C(201) C(202) 70.9(5) yes
C(200) C(201) C(202) 107.1(8) yes
Fe(2) C(202) C(201) 69.9(4) yes
Fe(2) C(202) C(203) 70.4(3) yes
C(201) C(202) C(203) 107.7(7) yes
Fe(2) C(203) C(202) 70.9(3) yes
Fe(2) C(203) C(204) 69.6(3) yes
C(202) C(203) C(204) 108.1(7) yes
Fe(2) C(204) C(200) 71.3(5) yes
Fe(2) C(204) C(203) 71.5(4) yes
C(200) C(204) C(203) 109.3(8) yes
P(3) C(211) C(212) 110.7(4) yes
P(4) C(212) C(211) 111.5(3) yes
P(3) C(221) C(222) 121.5(4) yes
P(3) C(221) C(226) 120.3(6) yes
C(222) C(221) C(226) 118.1(7) yes
C(221) C(222) C(223) 120.9(5) yes
C(222) C(223) C(224) 118.9(8) yes
C(223) C(224) C(225) 120.5(10) yes
C(224) C(225) C(226) 120.8(6) yes
C(221) C(226) C(225) 120.6(7) yes
P(3) C(231) C(232) 122.6(6) yes
P(3) C(231) C(236) 119.2(4) yes
C(232) C(231) C(236) 118.2(7) yes
C(231) C(232) C(233) 119.7(7) yes
C(232) C(233) C(234) 122.1(6) yes
C(233) C(234) C(235) 118.5(9) yes
C(234) C(235) C(236) 120.6(8) yes
C(231) C(236) C(235) 120.9(6) yes
P(4) C(241) C(242) 120.6(5) yes
P(4) C(241) C(246) 121.5(5) yes
C(242) C(241) C(246) 117.9(8) yes
C(241) C(242) C(243) 120.6(6) yes
C(242) C(243) C(244) 120.7(7) yes
C(243) C(244) C(245) 119.1(9) yes
C(244) C(245) C(246) 120.4(6) yes
C(241) C(246) C(245) 121.0(6) yes
P(4) C(251) C(252) 124.0(6) yes
P(4) C(251) C(256) 118.2(6) yes
C(252) C(251) C(256) 117.6(7) yes
C(251) C(252) C(253) 120.1(9) yes
C(252) C(253) C(254) 121(1) yes
C(253) C(254) C(255) 118.3(9) yes
C(254) C(255) C(256) 121.0(9) yes
C(251) C(256) C(255) 121.3(9) yes
Cl(1) C(301) Cl(2) 107.6(8) yes
Cl(3) C(302) Cl(4) 128(1) yes
Cl(5) C(303) Cl(6) 109(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe(1) P(1) 2.163(2) yes
Fe(1) P(2) 2.161(2) yes
Fe(1) C(14) 2.009(5) yes
Fe(1) C(100) 2.102(8) yes
Fe(1) C(101) 2.102(7) yes
Fe(1) C(102) 2.104(8) yes
Fe(1) C(103) 2.118(7) yes
Fe(1) C(104) 2.124(8) yes
Fe(2) P(3) 2.163(2) yes
Fe(2) P(4) 2.160(2) yes
Fe(2) C(24) 1.985(7) yes
Fe(2) C(200) 2.098(9) yes
Fe(2) C(201) 2.103(9) yes
Fe(2) C(202) 2.117(5) yes
Fe(2) C(203) 2.111(5) yes
Fe(2) C(204) 2.086(8) yes
Cl(1) C(301) 1.81(1) yes
Cl(2) C(301) 1.77(1) yes
Cl(3) C(302) 1.64(2) yes
Cl(4) C(302) 1.66(3) yes
Cl(5) C(303) 1.68(5) yes
Cl(6) C(303) 1.61(3) yes
S(1) C(11) 1.722(6) yes
S(1) C(14) 1.730(6) yes
S(2) C(21) 1.715(7) yes
S(2) C(24) 1.747(5) yes
P(1) C(111) 1.847(8) yes
P(1) C(121) 1.817(8) yes
P(1) C(131) 1.852(5) yes
P(2) C(112) 1.860(7) yes
P(2) C(141) 1.825(7) yes
P(2) C(151) 1.840(6) yes
P(3) C(211) 1.843(6) yes
P(3) C(221) 1.831(8) yes
P(3) C(231) 1.849(8) yes
P(4) C(212) 1.863(6) yes
P(4) C(241) 1.844(9) yes
P(4) C(251) 1.842(7) yes
C(1) C(2) 1.422(9) yes
C(1) C(6) 1.398(8) yes
C(1) C(11) 1.483(7) yes
C(2) C(3) 1.408(7) yes
C(2) C(21) 1.491(8) yes
C(3) C(4) 1.399(8) yes
C(3) C(31) 1.490(10) yes
C(4) C(5) 1.405(10) yes
C(4) C(41) 1.488(7) yes
C(5) C(6) 1.396(7) yes
C(5) C(51) 1.500(8) yes
C(6) C(61) 1.505(9) yes
C(11) C(12) 1.363(10) yes
C(12) C(13) 1.419(6) yes
C(13) C(14) 1.371(10) yes
C(21) C(22) 1.359(6) yes
C(22) C(23) 1.413(9) yes
C(23) C(24) 1.380(9) yes
C(31) C(32) 1.39(1) yes
C(31) C(36) 1.369(8) yes
C(32) C(33) 1.41(1) yes
C(33) C(34) 1.37(1) yes
C(34) C(35) 1.37(1) yes
C(35) C(36) 1.40(1) yes
C(41) C(42) 1.37(1) yes
C(41) C(46) 1.383(9) yes
C(42) C(43) 1.398(8) yes
C(43) C(44) 1.37(1) yes
C(44) C(45) 1.39(1) yes
C(45) C(46) 1.383(8) yes
C(51) C(52) 1.39(1) yes
C(51) C(56) 1.39(1) yes
C(52) C(53) 1.37(1) yes
C(53) C(54) 1.36(2) yes
C(54) C(55) 1.35(2) yes
C(55) C(56) 1.40(1) yes
C(61) C(62) 1.39(1) yes
C(61) C(66) 1.39(1) yes
C(62) C(63) 1.39(1) yes
C(63) C(64) 1.36(1) yes
C(64) C(65) 1.39(1) yes
C(65) C(66) 1.37(1) yes
C(100) C(101) 1.40(1) yes
C(100) C(104) 1.424(7) yes
C(101) C(102) 1.414(9) yes
C(102) C(103) 1.408(10) yes
C(103) C(104) 1.42(1) yes
C(111) C(112) 1.52(1) yes
C(121) C(122) 1.39(1) yes
C(121) C(126) 1.41(1) yes
C(122) C(123) 1.40(1) yes
C(123) C(124) 1.38(1) yes
C(124) C(125) 1.34(1) yes
C(125) C(126) 1.38(2) yes
C(131) C(132) 1.38(1) yes
C(131) C(136) 1.367(9) yes
C(132) C(133) 1.378(8) yes
C(133) C(134) 1.38(1) yes
C(134) C(135) 1.33(1) yes
C(135) C(136) 1.390(7) yes
C(141) C(142) 1.375(8) yes
C(141) C(146) 1.42(1) yes
C(142) C(143) 1.39(1) yes
C(143) C(144) 1.38(1) yes
C(144) C(145) 1.359(10) yes
C(145) C(146) 1.37(1) yes
C(151) C(152) 1.392(7) yes
C(151) C(156) 1.38(1) yes
C(152) C(153) 1.391(10) yes
C(153) C(154) 1.38(1) yes
C(154) C(155) 1.379(9) yes
C(155) C(156) 1.386(10) yes
C(200) C(201) 1.43(1) yes
C(200) C(204) 1.38(1) yes
C(201) C(202) 1.41(1) yes
C(202) C(203) 1.40(1) yes
C(203) C(204) 1.40(1) yes
C(211) C(212) 1.54(1) yes
C(221) C(222) 1.38(1) yes
C(221) C(226) 1.379(7) yes
C(222) C(223) 1.38(1) yes
C(223) C(224) 1.393(9) yes
C(224) C(225) 1.33(1) yes
C(225) C(226) 1.39(1) yes
C(231) C(232) 1.403(7) yes
C(231) C(236) 1.38(1) yes
C(232) C(233) 1.38(1) yes
C(233) C(234) 1.37(1) yes
C(234) C(235) 1.377(9) yes
C(235) C(236) 1.39(1) yes
C(241) C(242) 1.392(9) yes
C(241) C(246) 1.397(9) yes
C(242) C(243) 1.39(2) yes
C(243) C(244) 1.38(1) yes
C(244) C(245) 1.39(1) yes
C(245) C(246) 1.38(1) yes
C(251) C(252) 1.39(1) yes
C(251) C(256) 1.40(1) yes
C(252) C(253) 1.39(1) yes
C(253) C(254) 1.38(2) yes
C(254) C(255) 1.36(2) yes
C(255) C(256) 1.38(1) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Cl(4) C(45) 3.51(2) 2_776
C(53) C(255) 3.53(1) 1_556
C(55) C(235) 3.58(1) 2_766
C(66) C(225) 3.57(1) 2_766
C(203) C(301) 3.56(1) 2_766
C(204) C(301) 3.55(1) 2_766
C(245) C(255) 3.533(8) 2_665
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
Fe(1) P(1) C(111) C(112) 42.1(3) yes
Fe(1) P(1) C(121) C(122) 128.0(4) yes
Fe(1) P(1) C(121) C(126) -52.1(5) yes
Fe(1) P(1) C(131) C(132) 172.5(6) yes
Fe(1) P(1) C(131) C(136) -13.3(8) yes
Fe(1) P(2) C(112) C(111) 11.5(4) yes
Fe(1) P(2) C(141) C(142) 4.3(8) yes
Fe(1) P(2) C(141) C(146) -175.9(5) yes
Fe(1) P(2) C(151) C(152) 88.7(7) yes
Fe(1) P(2) C(151) C(156) -83.3(7) yes
Fe(1) C(14) S(1) C(11) 174.3(4) yes
Fe(1) C(14) C(13) C(12) -174.1(6) yes
Fe(1) C(100) C(101) C(102) 61.0(5) yes
Fe(1) C(100) C(104) C(103) -60.6(5) yes
Fe(1) C(101) C(100) C(104) -61.0(5) yes
Fe(1) C(101) C(102) C(103) 61.1(6) yes
Fe(1) C(102) C(101) C(100) -61.0(6) yes
Fe(1) C(102) C(103) C(104) 60.5(5) yes
Fe(1) C(103) C(102) C(101) -60.6(6) yes
Fe(1) C(103) C(104) C(100) 60.2(5) yes
Fe(1) C(104) C(100) C(101) 60.6(6) yes
Fe(1) C(104) C(103) C(102) -60.1(5) yes
Fe(2) P(3) C(211) C(212) 35.2(5) yes
Fe(2) P(3) C(221) C(222) 165.9(6) yes
Fe(2) P(3) C(221) C(226) -18.3(8) yes
Fe(2) P(3) C(231) C(232) -99.0(6) yes
Fe(2) P(3) C(231) C(236) 80.6(7) yes
Fe(2) P(4) C(212) C(211) 9.6(6) yes
Fe(2) P(4) C(241) C(242) 12.2(8) yes
Fe(2) P(4) C(241) C(246) -167.2(5) yes
Fe(2) P(4) C(251) C(252) -115.9(4) yes
Fe(2) P(4) C(251) C(256) 58.2(4) yes
Fe(2) C(24) S(2) C(21) 176.9(4) yes
Fe(2) C(24) C(23) C(22) -176.1(6) yes
Fe(2) C(200) C(201) C(202) 61.6(5) yes
Fe(2) C(200) C(204) C(203) -61.8(5) yes
Fe(2) C(201) C(200) C(204) -60.6(5) yes
Fe(2) C(201) C(202) C(203) 60.5(5) yes
Fe(2) C(202) C(201) C(200) -60.9(5) yes
Fe(2) C(202) C(203) C(204) 59.9(4) yes
Fe(2) C(203) C(202) C(201) -60.2(4) yes
Fe(2) C(203) C(204) C(200) 61.6(5) yes
Fe(2) C(204) C(200) C(201) 60.6(5) yes
Fe(2) C(204) C(203) C(202) -60.7(5) yes
S(1) C(11) C(1) C(2) -116.7(7) yes
S(1) C(11) C(1) C(6) 62.1(9) yes
S(1) C(11) C(12) C(13) -2.0(8) yes
S(1) C(14) Fe(1) P(1) 103.9(4) yes
S(1) C(14) Fe(1) P(2) -170.0(4) yes
S(1) C(14) Fe(1) C(100) 9.7(6) yes
S(1) C(14) Fe(1) C(101) -53.6(10) yes
S(1) C(14) Fe(1) C(102) -73.1(5) yes
S(1) C(14) Fe(1) C(103) -44.8(4) yes
S(1) C(14) Fe(1) C(104) -6.2(5) yes
S(1) C(14) C(13) C(12) 1.2(8) yes
S(2) C(21) C(2) C(1) -118.6(6) yes
S(2) C(21) C(2) C(3) 58.4(9) yes
S(2) C(21) C(22) C(23) -0.2(8) yes
S(2) C(24) Fe(2) P(3) 117.4(4) yes
S(2) C(24) Fe(2) P(4) -155.2(4) yes
S(2) C(24) Fe(2) C(200) -19(1) yes
S(2) C(24) Fe(2) C(201) -63.1(6) yes
S(2) C(24) Fe(2) C(202) -38.8(5) yes
S(2) C(24) Fe(2) C(203) 0.1(5) yes
S(2) C(24) Fe(2) C(204) 23.3(7) yes
S(2) C(24) C(23) C(22) -0.7(9) yes
P(1) Fe(1) P(2) C(112) 11.3(2) yes
P(1) Fe(1) P(2) C(141) 134.2(3) yes
P(1) Fe(1) P(2) C(151) -107.8(2) yes
P(1) Fe(1) C(14) C(13) -81.2(7) yes
P(1) Fe(1) C(100) C(101) 126.3(3) yes
P(1) Fe(1) C(100) C(104) -114.6(5) yes
P(1) Fe(1) C(101) C(100) -64.3(4) yes
P(1) Fe(1) C(101) C(102) 177.8(4) yes
P(1) Fe(1) C(102) C(101) -4.9(9) yes
P(1) Fe(1) C(102) C(103) -123.4(5) yes
P(1) Fe(1) C(103) C(102) 140.9(4) yes
P(1) Fe(1) C(103) C(104) 22.1(5) yes
P(1) Fe(1) C(104) C(100) 74.8(5) yes
P(1) Fe(1) C(104) C(103) -167.8(3) yes
P(1) C(111) C(112) P(2) -32.8(4) yes
P(1) C(121) C(122) C(123) 177.9(4) yes
P(1) C(121) C(126) C(125) -177.3(5) yes
P(1) C(131) C(132) C(133) 174.2(8) yes
P(1) C(131) C(136) C(135) -173.5(7) yes
P(2) Fe(1) P(1) C(111) -27.8(2) yes
P(2) Fe(1) P(1) C(121) -148.9(2) yes
P(2) Fe(1) P(1) C(131) 86.6(3) yes
P(2) Fe(1) C(14) C(13) 5.0(7) yes
P(2) Fe(1) C(100) C(101) 35.1(5) yes
P(2) Fe(1) C(100) C(104) 154.2(4) yes
P(2) Fe(1) C(101) C(100) -154.5(3) yes
P(2) Fe(1) C(101) C(102) 87.6(5) yes
P(2) Fe(1) C(102) C(101) -97.0(5) yes
P(2) Fe(1) C(102) C(103) 144.5(4) yes
P(2) Fe(1) C(103) C(102) -45.0(5) yes
P(2) Fe(1) C(103) C(104) -163.9(3) yes
P(2) Fe(1) C(104) C(100) -74.5(7) yes
P(2) Fe(1) C(104) C(103) 42.8(6) yes
P(2) C(141) C(142) C(143) -179.5(6) yes
P(2) C(141) C(146) C(145) 179.7(7) yes
P(2) C(151) C(152) C(153) -171.4(7) yes
P(2) C(151) C(156) C(155) 172.4(7) yes
P(3) Fe(2) P(4) C(212) 9.4(3) yes
P(3) Fe(2) P(4) C(241) 131.4(3) yes
P(3) Fe(2) P(4) C(251) -106.5(3) yes
P(3) Fe(2) C(24) C(23) -67.6(8) yes
P(3) Fe(2) C(200) C(201) 166.7(3) yes
P(3) Fe(2) C(200) C(204) -75.2(4) yes
P(3) Fe(2) C(201) C(200) -23.2(6) yes
P(3) Fe(2) C(201) C(202) -140.4(4) yes
P(3) Fe(2) C(202) C(201) 118.5(6) yes
P(3) Fe(2) C(202) C(203) 0.3(9) yes
P(3) Fe(2) C(203) C(202) -179.9(4) yes
P(3) Fe(2) C(203) C(204) 61.4(6) yes
P(3) Fe(2) C(204) C(200) 112.7(4) yes
P(3) Fe(2) C(204) C(203) -128.5(5) yes
P(3) C(211) C(212) P(4) -27.5(6) yes
P(3) C(221) C(222) C(223) 173.5(8) yes
P(3) C(221) C(226) C(225) -173.5(6) yes
P(3) C(231) C(232) C(233) 178.4(6) yes
P(3) C(231) C(236) C(235) -178.7(7) yes
P(4) Fe(2) P(3) C(211) -23.3(2) yes
P(4) Fe(2) P(3) C(221) -144.1(3) yes
P(4) Fe(2) P(3) C(231) 94.7(2) yes
P(4) Fe(2) C(24) C(23) 19.8(8) yes
P(4) Fe(2) C(200) C(201) 74.7(4) yes
P(4) Fe(2) C(200) C(204) -167.1(4) yes
P(4) Fe(2) C(201) C(200) -110.6(4) yes
P(4) Fe(2) C(201) C(202) 132.1(5) yes
P(4) Fe(2) C(202) C(201) -55.7(6) yes
P(4) Fe(2) C(202) C(203) -174.0(4) yes
P(4) Fe(2) C(203) C(202) 12.6(8) yes
P(4) Fe(2) C(203) C(204) -106.1(7) yes
P(4) Fe(2) C(204) C(200) 20.1(7) yes
P(4) Fe(2) C(204) C(203) 138.9(4) yes
P(4) C(241) C(242) C(243) -173.2(7) yes
P(4) C(241) C(246) C(245) 175.2(7) yes
P(4) C(251) C(252) C(253) 173.4(4) yes
P(4) C(251) C(256) C(255) -173.2(4) yes
C(1) C(2) C(3) C(4) 1(1) yes
C(1) C(2) C(3) C(31) -175.6(6) yes
C(1) C(2) C(21) C(22) 53(1) yes
C(1) C(6) C(5) C(4) 1(1) yes
C(1) C(6) C(5) C(51) -180.0(7) yes
C(1) C(6) C(61) C(62) -119.1(6) yes
C(1) C(6) C(61) C(66) 58.7(7) yes
C(1) C(11) S(1) C(14) -178.8(6) yes
C(1) C(11) C(12) C(13) 179.2(7) yes
C(2) C(1) C(6) C(5) -1(1) yes
C(2) C(1) C(6) C(61) 179.9(6) yes
C(2) C(1) C(11) C(12) 61(1) yes
C(2) C(3) C(4) C(5) -1(1) yes
C(2) C(3) C(4) C(41) 173.6(7) yes
C(2) C(3) C(31) C(32) 64.2(9) yes
C(2) C(3) C(31) C(36) -117.7(7) yes
C(2) C(21) S(2) C(24) 173.7(6) yes
C(2) C(21) C(22) C(23) -173.4(7) yes
C(3) C(2) C(1) C(6) 0(1) yes
C(3) C(2) C(1) C(11) 179.0(6) yes
C(3) C(2) C(21) C(22) -129.2(8) yes
C(3) C(4) C(5) C(6) 0(1) yes
C(3) C(4) C(5) C(51) -178.3(7) yes
C(3) C(4) C(41) C(42) 66.4(10) yes
C(3) C(4) C(41) C(46) -109.5(8) yes
C(3) C(31) C(32) C(33) 177.3(6) yes
C(3) C(31) C(36) C(35) -179.1(7) yes
C(4) C(3) C(2) C(21) -175.3(6) yes
C(4) C(3) C(31) C(32) -113.1(7) yes
C(4) C(3) C(31) C(36) 65.0(10) yes
C(4) C(5) C(6) C(61) 179.8(6) yes
C(4) C(5) C(51) C(52) 66.4(8) yes
C(4) C(5) C(51) C(56) -115.8(8) yes
C(4) C(41) C(42) C(43) -171.4(7) yes
C(4) C(41) C(46) C(45) 171.2(7) yes
C(5) C(4) C(3) C(31) 175.4(7) yes
C(5) C(4) C(41) C(42) -118.2(8) yes
C(5) C(4) C(41) C(46) 65.9(10) yes
C(5) C(6) C(1) C(11) 179.6(6) yes
C(5) C(6) C(61) C(62) 62.4(8) yes
C(5) C(6) C(61) C(66) -119.7(7) yes
C(5) C(51) C(52) C(53) 178.2(6) yes
C(5) C(51) C(56) C(55) -177.9(6) yes
C(6) C(1) C(2) C(21) 177.0(6) yes
C(6) C(1) C(11) C(12) -119.3(8) yes
C(6) C(5) C(4) C(41) -174.9(7) yes
C(6) C(5) C(51) C(52) -112.3(8) yes
C(6) C(5) C(51) C(56) 65.5(8) yes
C(6) C(61) C(62) C(63) 177.4(4) yes
C(6) C(61) C(66) C(65) -176.8(4) yes
C(11) S(1) C(14) C(13) -2.0(6) yes
C(11) C(1) C(2) C(21) -4.1(10) yes
C(11) C(1) C(6) C(61) 1.1(10) yes
C(11) C(12) C(13) C(14) 0.6(9) yes
C(12) C(11) S(1) C(14) 2.4(6) yes
C(13) C(14) Fe(1) C(100) -175.4(7) yes
C(13) C(14) Fe(1) C(101) 121.3(9) yes
C(13) C(14) Fe(1) C(102) 101.8(7) yes
C(13) C(14) Fe(1) C(103) 130.1(8) yes
C(13) C(14) Fe(1) C(104) 168.7(7) yes
C(14) Fe(1) P(1) C(111) 65.1(3) yes
C(14) Fe(1) P(1) C(121) -56.0(3) yes
C(14) Fe(1) P(1) C(131) 179.5(4) yes
C(14) Fe(1) P(2) C(112) -73.2(3) yes
C(14) Fe(1) P(2) C(141) 49.7(3) yes
C(14) Fe(1) P(2) C(151) 167.6(3) yes
C(14) Fe(1) C(100) C(101) -144.4(4) yes
C(14) Fe(1) C(100) C(104) -25.3(7) yes
C(14) Fe(1) C(101) C(100) 90.2(8) yes
C(14) Fe(1) C(101) C(102) -27(1) yes
C(14) Fe(1) C(102) C(101) 167.5(5) yes
C(14) Fe(1) C(102) C(103) 49.0(6) yes
C(14) Fe(1) C(103) C(102) -138.4(5) yes
C(14) Fe(1) C(103) C(104) 102.7(4) yes
C(14) Fe(1) C(104) C(100) 162.3(5) yes
C(14) Fe(1) C(104) C(103) -80.3(4) yes
C(21) S(2) C(24) C(23) 0.5(6) yes
C(21) C(2) C(3) C(31) 7.4(10) yes
C(21) C(22) C(23) C(24) 0(1) yes
C(22) C(21) S(2) C(24) -0.2(6) yes
C(23) C(24) Fe(2) C(200) 155.4(10) yes
C(23) C(24) Fe(2) C(201) 111.8(8) yes
C(23) C(24) Fe(2) C(202) 136.2(9) yes
C(23) C(24) Fe(2) C(203) 175.1(9) yes
C(23) C(24) Fe(2) C(204) -161.8(8) yes
C(24) Fe(2) P(3) C(211) 67.2(3) yes
C(24) Fe(2) P(3) C(221) -53.5(3) yes
C(24) Fe(2) P(3) C(231) -174.7(3) yes
C(24) Fe(2) P(4) C(212) -77.2(3) yes
C(24) Fe(2) P(4) C(241) 44.8(3) yes
C(24) Fe(2) P(4) C(251) 166.9(3) yes
C(24) Fe(2) C(200) C(201) -59(1) yes
C(24) Fe(2) C(200) C(204) 59(1) yes
C(24) Fe(2) C(201) C(200) 157.8(4) yes
C(24) Fe(2) C(201) C(202) 40.6(6) yes
C(24) Fe(2) C(202) C(201) -148.6(5) yes
C(24) Fe(2) C(202) C(203) 93.1(5) yes
C(24) Fe(2) C(203) C(202) -90.7(5) yes
C(24) Fe(2) C(203) C(204) 150.6(6) yes
C(24) Fe(2) C(204) C(200) -157.4(5) yes
C(24) Fe(2) C(204) C(203) -38.6(7) yes
C(31) C(3) C(4) C(41) -9(1) yes
C(31) C(32) C(33) C(34) 1(1) yes
C(31) C(36) C(35) C(34) 1(1) yes
C(32) C(31) C(36) C(35) 0(1) yes
C(32) C(33) C(34) C(35) 0(1) yes
C(33) C(32) C(31) C(36) 0(1) yes
C(33) C(34) C(35) C(36) 0(1) yes
C(41) C(4) C(5) C(51) 6(1) yes
C(41) C(42) C(43) C(44) -1(1) yes
C(41) C(46) C(45) C(44) 1(1) yes
C(42) C(41) C(46) C(45) -4(1) yes
C(42) C(43) C(44) C(45) -1(1) yes
C(43) C(42) C(41) C(46) 4(1) yes
C(43) C(44) C(45) C(46) 1(1) yes
C(51) C(5) C(6) C(61) -1(1) yes
C(51) C(52) C(53) C(54) 0(1) yes
C(51) C(56) C(55) C(54) 0(1) yes
C(52) C(51) C(56) C(55) 0.0(9) yes
C(52) C(53) C(54) C(55) 0(1) yes
C(53) C(52) C(51) C(56) 0.2(9) yes
C(53) C(54) C(55) C(56) 0(1) yes
C(61) C(62) C(63) C(64) 0.0(8) yes
C(61) C(66) C(65) C(64) -1.1(7) yes
C(62) C(61) C(66) C(65) 1.1(7) yes
C(62) C(63) C(64) C(65) 0.1(8) yes
C(63) C(62) C(61) C(66) -0.5(7) yes
C(63) C(64) C(65) C(66) 0.5(8) yes
C(100) Fe(1) P(1) C(111) -159.9(3) yes
C(100) Fe(1) P(1) C(121) 79.0(3) yes
C(100) Fe(1) P(1) C(131) -45.5(4) yes
C(100) Fe(1) P(2) C(112) 107.1(3) yes
C(100) Fe(1) P(2) C(141) -130.0(4) yes
C(100) Fe(1) P(2) C(151) -12.0(4) yes
C(100) Fe(1) C(101) C(102) -117.9(6) yes
C(100) Fe(1) C(102) C(101) 37.7(5) yes
C(100) Fe(1) C(102) C(103) -80.8(5) yes
C(100) Fe(1) C(103) C(102) 80.6(5) yes
C(100) Fe(1) C(103) C(104) -38.2(4) yes
C(100) Fe(1) C(104) C(103) 117.4(6) yes
C(100) C(101) Fe(1) C(102) 117.9(6) yes
C(100) C(101) Fe(1) C(103) 80.5(4) yes
C(100) C(101) Fe(1) C(104) 37.3(4) yes
C(100) C(101) C(102) C(103) 0.1(9) yes
C(100) C(104) Fe(1) C(101) -37.0(5) yes
C(100) C(104) Fe(1) C(102) -80.2(5) yes
C(100) C(104) Fe(1) C(103) -117.4(6) yes
C(100) C(104) C(103) C(102) 0.1(9) yes
C(101) Fe(1) P(1) C(111) -125.1(3) yes
C(101) Fe(1) P(1) C(121) 113.8(4) yes
C(101) Fe(1) P(1) C(131) -10.7(4) yes
C(101) Fe(1) P(2) C(112) 128.6(2) yes
C(101) Fe(1) P(2) C(141) -108.5(3) yes
C(101) Fe(1) P(2) C(151) 9.4(3) yes
C(101) Fe(1) C(100) C(104) 119.1(6) yes
C(101) Fe(1) C(102) C(103) -118.5(7) yes
C(101) Fe(1) C(103) C(102) 37.6(5) yes
C(101) Fe(1) C(103) C(104) -81.2(4) yes
C(101) Fe(1) C(104) C(103) 80.3(4) yes
C(101) C(100) Fe(1) C(102) -38.0(3) yes
C(101) C(100) Fe(1) C(103) -81.0(4) yes
C(101) C(100) Fe(1) C(104) -119.1(6) yes
C(101) C(100) C(104) C(103) 0.0(9) yes
C(101) C(102) Fe(1) C(103) 118.5(7) yes
C(101) C(102) Fe(1) C(104) 81.1(5) yes
C(101) C(102) C(103) C(104) -0.1(9) yes
C(102) Fe(1) P(1) C(111) -121.6(6) yes
C(102) Fe(1) P(1) C(121) 117.3(7) yes
C(102) Fe(1) P(1) C(131) -7.2(7) yes
C(102) Fe(1) P(2) C(112) 168.0(2) yes
C(102) Fe(1) P(2) C(141) -69.1(3) yes
C(102) Fe(1) P(2) C(151) 48.8(3) yes
C(102) Fe(1) C(100) C(104) 81.1(5) yes
C(102) Fe(1) C(103) C(104) -118.9(6) yes
C(102) Fe(1) C(104) C(103) 37.1(3) yes
C(102) C(101) Fe(1) C(103) -37.3(5) yes
C(102) C(101) Fe(1) C(104) -80.5(5) yes
C(102) C(101) C(100) C(104) 0.0(9) yes
C(102) C(103) Fe(1) C(104) 118.9(6) yes
C(103) Fe(1) P(1) C(111) 147.3(4) yes
C(103) Fe(1) P(1) C(121) 26.2(4) yes
C(103) Fe(1) P(1) C(131) -98.3(4) yes
C(103) Fe(1) P(2) C(112) -165.5(3) yes
C(103) Fe(1) P(2) C(141) -42.6(4) yes
C(103) Fe(1) P(2) C(151) 75.3(3) yes
C(103) Fe(1) C(100) C(104) 38.1(5) yes
C(103) C(102) Fe(1) C(104) -37.4(4) yes
C(104) Fe(1) P(1) C(111) 162.0(2) yes
C(104) Fe(1) P(1) C(121) 40.9(3) yes
C(104) Fe(1) P(1) C(131) -83.6(3) yes
C(104) Fe(1) P(2) C(112) 162.8(5) yes
C(104) Fe(1) P(2) C(141) -74.3(5) yes
C(104) Fe(1) P(2) C(151) 43.6(5) yes
C(111) P(1) C(121) C(122) 5.5(5) yes
C(111) P(1) C(121) C(126) -174.6(4) yes
C(111) P(1) C(131) C(132) -69.0(8) yes
C(111) P(1) C(131) C(136) 105.1(7) yes
C(111) C(112) P(2) C(141) -121.5(4) yes
C(111) C(112) P(2) C(151) 136.1(4) yes
C(112) P(2) C(141) C(142) 130.6(6) yes
C(112) P(2) C(141) C(146) -49.7(7) yes
C(112) P(2) C(151) C(152) -33.6(8) yes
C(112) P(2) C(151) C(156) 154.4(6) yes
C(112) C(111) P(1) C(121) 172.4(3) yes
C(112) C(111) P(1) C(131) -85.7(4) yes
C(121) P(1) C(131) C(132) 38.3(8) yes
C(121) P(1) C(131) C(136) -147.6(7) yes
C(121) C(122) C(123) C(124) 0.4(8) yes
C(121) C(126) C(125) C(124) -1.5(10) yes
C(122) C(121) P(1) C(131) -97.5(5) yes
C(122) C(121) C(126) C(125) 2.5(9) yes
C(122) C(123) C(124) C(125) 0.6(9) yes
C(123) C(122) C(121) C(126) -1.9(7) yes
C(123) C(124) C(125) C(126) 0(1) yes
C(126) C(121) P(1) C(131) 82.4(5) yes
C(131) C(132) C(133) C(134) -1(1) yes
C(131) C(136) C(135) C(134) 0(1) yes
C(132) C(131) C(136) C(135) 0(1) yes
C(132) C(133) C(134) C(135) 2(1) yes
C(133) C(132) C(131) C(136) 0(1) yes
C(133) C(134) C(135) C(136) -2(1) yes
C(141) P(2) C(151) C(152) -140.2(7) yes
C(141) P(2) C(151) C(156) 47.8(7) yes
C(141) C(142) C(143) C(144) 0(1) yes
C(141) C(146) C(145) C(144) 0(1) yes
C(142) C(141) P(2) C(151) -121.5(6) yes
C(142) C(141) C(146) C(145) 0(1) yes
C(142) C(143) C(144) C(145) -1(1) yes
C(143) C(142) C(141) C(146) 0(1) yes
C(143) C(144) C(145) C(146) 1(1) yes
C(146) C(141) P(2) C(151) 58.2(7) yes
C(151) C(152) C(153) C(154) 0(1) yes
C(151) C(156) C(155) C(154) 0(1) yes
C(152) C(151) C(156) C(155) 0(1) yes
C(152) C(153) C(154) C(155) 0(1) yes
C(153) C(152) C(151) C(156) 0(1) yes
C(153) C(154) C(155) C(156) 0(1) yes
C(200) Fe(2) P(3) C(211) -127.4(3) yes
C(200) Fe(2) P(3) C(221) 111.9(4) yes
C(200) Fe(2) P(3) C(231) -9.3(3) yes
C(200) Fe(2) P(4) C(212) 117.5(4) yes
C(200) Fe(2) P(4) C(241) -120.5(4) yes
C(200) Fe(2) P(4) C(251) 1.6(4) yes
C(200) Fe(2) C(201) C(202) -117.2(7) yes
C(200) Fe(2) C(202) C(201) 38.7(6) yes
C(200) Fe(2) C(202) C(203) -79.6(5) yes
C(200) Fe(2) C(203) C(202) 81.8(6) yes
C(200) Fe(2) C(203) C(204) -36.9(6) yes
C(200) Fe(2) C(204) C(203) 118.8(7) yes
C(200) C(201) Fe(2) C(202) 117.2(7) yes
C(200) C(201) Fe(2) C(203) 79.9(5) yes
C(200) C(201) Fe(2) C(204) 37.0(4) yes
C(200) C(201) C(202) C(203) -0.3(8) yes
C(200) C(204) Fe(2) C(201) -38.4(5) yes
C(200) C(204) Fe(2) C(202) -81.6(5) yes
C(200) C(204) Fe(2) C(203) -118.8(7) yes
C(200) C(204) C(203) C(202) 1.0(8) yes
C(201) Fe(2) P(3) C(211) -112.0(5) yes
C(201) Fe(2) P(3) C(221) 127.3(5) yes
C(201) Fe(2) P(3) C(231) 6.1(5) yes
C(201) Fe(2) P(4) C(212) 155.7(4) yes
C(201) Fe(2) P(4) C(241) -82.4(4) yes
C(201) Fe(2) P(4) C(251) 39.8(4) yes
C(201) Fe(2) C(200) C(204) 118.1(6) yes
C(201) Fe(2) C(202) C(203) -118.3(7) yes
C(201) Fe(2) C(203) C(202) 37.7(5) yes
C(201) Fe(2) C(203) C(204) -81.0(6) yes
C(201) Fe(2) C(204) C(203) 80.4(5) yes
C(201) C(200) Fe(2) C(202) -38.0(4) yes
C(201) C(200) Fe(2) C(203) -80.8(4) yes
C(201) C(200) Fe(2) C(204) -118.1(6) yes
C(201) C(200) C(204) C(203) -1.1(8) yes
C(201) C(202) Fe(2) C(203) 118.3(7) yes
C(201) C(202) Fe(2) C(204) 81.0(6) yes
C(201) C(202) C(203) C(204) -0.4(7) yes
C(202) Fe(2) P(3) C(211) 161.8(6) yes
C(202) Fe(2) P(3) C(221) 41.1(7) yes
C(202) Fe(2) P(3) C(231) -80.1(6) yes
C(202) Fe(2) P(4) C(212) -172.9(4) yes
C(202) Fe(2) P(4) C(241) -50.9(4) yes
C(202) Fe(2) P(4) C(251) 71.2(4) yes
C(202) Fe(2) C(200) C(204) 80.2(5) yes
C(202) Fe(2) C(203) C(204) -118.7(7) yes
C(202) Fe(2) C(204) C(203) 37.2(5) yes
C(202) C(201) Fe(2) C(203) -37.3(5) yes
C(202) C(201) Fe(2) C(204) -80.3(5) yes
C(202) C(201) C(200) C(204) 0.9(8) yes
C(202) C(203) Fe(2) C(204) 118.7(7) yes
C(203) Fe(2) P(3) C(211) 162.0(3) yes
C(203) Fe(2) P(3) C(221) 41.3(4) yes
C(203) Fe(2) P(3) C(231) -80.0(3) yes
C(203) Fe(2) P(4) C(212) 178.4(6) yes
C(203) Fe(2) P(4) C(241) -59.6(6) yes
C(203) Fe(2) P(4) C(251) 62.5(6) yes
C(203) Fe(2) C(200) C(204) 37.4(5) yes
C(203) C(202) Fe(2) C(204) -37.3(5) yes
C(204) Fe(2) P(3) C(211) -164.4(3) yes
C(204) Fe(2) P(3) C(221) 74.9(4) yes
C(204) Fe(2) P(3) C(231) -46.4(3) yes
C(204) Fe(2) P(4) C(212) 104.8(5) yes
C(204) Fe(2) P(4) C(241) -133.3(5) yes
C(204) Fe(2) P(4) C(251) -11.1(5) yes
C(211) P(3) C(221) C(222) 42.7(8) yes
C(211) P(3) C(221) C(226) -141.5(7) yes
C(211) P(3) C(231) C(232) 22.2(7) yes
C(211) P(3) C(231) C(236) -158.2(6) yes
C(211) C(212) P(4) C(241) -122.0(5) yes
C(211) C(212) P(4) C(251) 132.5(5) yes
C(212) P(4) C(241) C(242) 137.6(7) yes
C(212) P(4) C(241) C(246) -41.7(7) yes
C(212) P(4) C(251) C(252) 123.5(5) yes
C(212) P(4) C(251) C(256) -62.4(5) yes
C(212) C(211) P(3) C(221) 165.9(5) yes
C(212) C(211) P(3) C(231) -92.6(5) yes
C(221) P(3) C(231) C(232) 128.6(6) yes
C(221) P(3) C(231) C(236) -51.8(6) yes
C(221) C(222) C(223) C(224) 1(1) yes
C(221) C(226) C(225) C(224) -1(1) yes
C(222) C(221) P(3) C(231) -62.9(7) yes
C(222) C(221) C(226) C(225) 2(1) yes
C(222) C(223) C(224) C(225) 0(1) yes
C(223) C(222) C(221) C(226) -2(1) yes
C(223) C(224) C(225) C(226) 0(1) yes
C(226) C(221) P(3) C(231) 112.9(7) yes
C(231) C(232) C(233) C(234) 1(1) yes
C(231) C(236) C(235) C(234) 0(1) yes
C(232) C(231) C(236) C(235) 0(1) yes
C(232) C(233) C(234) C(235) -1(1) yes
C(233) C(232) C(231) C(236) -1(1) yes
C(233) C(234) C(235) C(236) 0(1) yes
C(241) P(4) C(251) C(252) 16.4(5) yes
C(241) P(4) C(251) C(256) -169.6(4) yes
C(241) C(242) C(243) C(244) -5(1) yes
C(241) C(246) C(245) C(244) 0(1) yes
C(242) C(241) P(4) C(251) -116.0(7) yes
C(242) C(241) C(246) C(245) -4(1) yes
C(242) C(243) C(244) C(245) 1(1) yes
C(243) C(242) C(241) C(246) 6(1) yes
C(243) C(244) C(245) C(246) 0(1) yes
C(246) C(241) P(4) C(251) 64.7(7) yes
C(251) C(252) C(253) C(254) 0.6(9) yes
C(251) C(256) C(255) C(254) -1.6(8) yes
C(252) C(251) C(256) C(255) 1.2(7) yes
C(252) C(253) C(254) C(255) -0.9(9) yes
C(253) C(252) C(251) C(256) -0.7(7) yes
C(253) C(254) C(255) C(256) 1.4(9) yes
C(253) C(254) C(255) C(256) 1.4(9) yes
