#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/47/4074700.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_4074700
loop_
_publ_author_name
'Imamura, Yuki'
'Mizuta, Tsutomu'
'Miyoshi, Katsuhiko'
_publ_section_title
;
 Stereoselective Synthesis and Coordination Behavior of Phosphorus-Bridged
 [1.1]Ferrocenophanes
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              882
_journal_paper_doi               10.1021/om050809q
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C54 H46 Fe2 Mn2 O4 P2'
_chemical_formula_weight         1042.47
_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                74.412(1)
_cell_angle_beta                 86.102(1)
_cell_angle_gamma                65.723(1)
_cell_formula_units_Z            2
_cell_length_a                   11.2140(2)
_cell_length_b                   11.4440(2)
_cell_length_c                   20.1810(3)
_cell_measurement_temperature    200.2
_cell_measurement_theta_max      28.0
_cell_volume                     2271.36(7)
_computing_cell_refinement       'HKL(Otwinowski, 1997)'
_computing_data_collection       'HKL(Otwinowski, 1997)'
_computing_data_reduction        'HKL(Otwinowski, 1997)'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9188
_diffrn_measured_fraction_theta_max 0.9188
_diffrn_measurement_device_type  'MacScience DIP2030 Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9990
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.77
_refine_ls_extinction_coef       0.017(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     551
_refine_ls_number_reflns         9004
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.0011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00391|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                9004
_reflns_number_total             9990
_reflns_threshold_expression     F²>3.0σ(F²)
_cod_data_source_file            om050809qsi20050919_081150.cif
_cod_data_source_block           11
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C54 H46 Fe2 Mn2 O4 P2 '
_cod_database_code               4074700
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 0.11343(2) -0.04305(2) 0.14874(1) 0.01566(8) Uani 1.00 d
Fe(2) Fe 0.03909(2) 0.11448(2) 0.34621(1) 0.01548(8) Uani 1.00 d
Mn(1) Mn -0.33408(3) 0.30602(3) 0.14878(1) 0.01767(8) Uani 1.00 d
Mn(2) Mn 0.21645(3) -0.38056(3) 0.39825(2) 0.02046(8) Uani 1.00 d
P(1) P -0.12858(4) 0.27066(4) 0.17198(2) 0.0133(1) Uani 1.00 d
P(2) P 0.25374(4) -0.21366(4) 0.32709(2) 0.0158(1) Uani 1.00 d
O(1) O -0.2615(2) 0.0194(2) 0.1800(1) 0.0396(5) Uani 1.00 d
O(2) O -0.3133(2) 0.3397(2) -0.00035(9) 0.0446(5) Uani 1.00 d
O(3) O -0.0500(2) -0.2075(2) 0.4241(1) 0.0429(5) Uani 1.00 d
O(4) O 0.3449(2) -0.3689(2) 0.51665(9) 0.0400(5) Uani 1.00 d
C(1) C 0.0036(2) 0.1580(2) 0.13318(9) 0.0153(4) Uani 1.00 d
C(2) C -0.0112(2) 0.1135(2) 0.07471(10) 0.0221(5) Uani 1.00 d
C(3) C 0.1140(2) 0.0577(2) 0.0484(1) 0.0269(5) Uani 1.00 d
C(4) C 0.2075(2) 0.0652(2) 0.0885(1) 0.0246(5) Uani 1.00 d
C(5) C 0.1406(2) 0.1271(2) 0.14049(10) 0.0195(4) Uani 1.00 d
C(6) C 0.1835(2) -0.1823(2) 0.24226(10) 0.0181(4) Uani 1.00 d
C(7) C 0.0488(2) -0.1537(2) 0.22862(10) 0.0190(4) Uani 1.00 d
C(8) C 0.0372(2) -0.1834(2) 0.1661(1) 0.0243(5) Uani 1.00 d
C(9) C 0.1648(2) -0.2316(2) 0.1397(1) 0.0246(5) Uani 1.00 d
C(10) C 0.2550(2) -0.2315(2) 0.1865(1) 0.0217(4) Uani 1.00 d
C(11) C -0.0998(2) 0.2178(2) 0.26502(9) 0.0153(4) Uani 1.00 d
C(12) C -0.1230(2) 0.1077(2) 0.30822(9) 0.0177(4) Uani 1.00 d
C(13) C -0.1416(2) 0.1230(2) 0.3763(1) 0.0239(5) Uani 1.00 d
C(14) C -0.1317(2) 0.2429(2) 0.3763(1) 0.0244(5) Uani 1.00 d
C(15) C -0.1060(2) 0.3015(2) 0.3085(1) 0.0204(4) Uani 1.00 d
C(16) C 0.2045(2) -0.0592(2) 0.35278(9) 0.0171(4) Uani 1.00 d
C(17) C 0.1630(2) -0.0435(2) 0.41989(10) 0.0221(4) Uani 1.00 d
C(18) C 0.1642(2) 0.0761(2) 0.4268(1) 0.0259(5) Uani 1.00 d
C(19) C 0.2068(2) 0.1371(2) 0.3637(1) 0.0260(5) Uani 1.00 d
C(20) C 0.2318(2) 0.0542(2) 0.31865(10) 0.0202(4) Uani 1.00 d
C(21) C -0.0829(2) 0.4122(2) 0.14214(10) 0.0184(4) Uani 1.00 d
C(22) C -0.1464(2) 0.5090(2) 0.0825(1) 0.0254(5) Uani 1.00 d
C(23) C -0.1018(3) 0.6066(2) 0.0504(1) 0.0328(6) Uani 1.00 d
C(24) C 0.0070(3) 0.6080(2) 0.0785(1) 0.0352(6) Uani 1.00 d
C(25) C 0.0697(2) 0.5141(2) 0.1386(1) 0.0295(6) Uani 1.00 d
C(26) C 0.0255(2) 0.4161(2) 0.1705(1) 0.0234(5) Uani 1.00 d
C(27) C 0.4267(2) -0.2459(2) 0.31005(10) 0.0208(4) Uani 1.00 d
C(28) C 0.5245(2) -0.3481(2) 0.3561(1) 0.0304(5) Uani 1.00 d
C(29) C 0.6555(2) -0.3712(3) 0.3463(1) 0.0423(7) Uani 1.00 d
C(30) C 0.6897(2) -0.2919(3) 0.2905(2) 0.0498(8) Uani 1.00 d
C(31) C 0.5941(2) -0.1908(3) 0.2442(1) 0.0418(7) Uani 1.00 d
C(32) C 0.4624(2) -0.1666(2) 0.2533(1) 0.0265(5) Uani 1.00 d
C(33) C -0.5117(2) 0.3279(2) 0.2026(1) 0.0336(6) Uani 1.00 d
C(34) C -0.5402(2) 0.4263(2) 0.1387(1) 0.0331(6) Uani 1.00 d
C(35) C -0.4733(2) 0.5071(2) 0.1387(1) 0.0347(6) Uani 1.00 d
C(36) C -0.4015(2) 0.4587(2) 0.2023(1) 0.0357(6) Uani 1.00 d
C(37) C -0.4247(2) 0.3478(3) 0.2416(1) 0.0363(6) Uani 1.00 d
C(38) C -0.5706(3) 0.2286(4) 0.2251(2) 0.065(1) Uani 1.00 d
C(39) C -0.2872(2) 0.1327(2) 0.1669(1) 0.0233(5) Uani 1.00 d
C(40) C -0.3173(2) 0.3250(2) 0.0597(1) 0.0267(5) Uani 1.00 d
C(41) C 0.1432(2) -0.5265(2) 0.3928(1) 0.0273(5) Uani 1.00 d
C(42) C 0.2557(2) -0.5877(2) 0.4372(1) 0.0319(5) Uani 1.00 d
C(43) C 0.3623(2) -0.5733(2) 0.3980(2) 0.0446(7) Uani 1.00 d
C(44) C 0.3136(3) -0.5015(2) 0.3301(2) 0.0445(7) Uani 1.00 d
C(45) C 0.1782(3) -0.4722(2) 0.3263(1) 0.0339(6) Uani 1.00 d
C(46) C 0.0124(3) -0.5265(3) 0.4099(1) 0.0426(8) Uani 1.00 d
C(47) C 0.0565(2) -0.2725(2) 0.4136(1) 0.0267(5) Uani 1.00 d
C(48) C 0.2924(2) -0.3701(2) 0.4695(1) 0.0257(5) Uani 1.00 d
C(49) C 0.4180(4) 0.0188(7) 0.9487(2) 0.086(2) Uani 1.00 d
C(50) C 0.4354(4) 0.1220(4) 0.9582(3) 0.085(1) Uani 1.00 d
C(51) C 0.5197(5) 0.1027(5) 1.0098(3) 0.085(2) Uani 1.00 d
C(52) C 0.4449 -0.0770 0.5320 0.1641 Uani 1.00 d
C(53) C 0.4439 0.0072 0.5575 0.2180 Uani 1.00 d
C(54) C 0.4963 0.0867 0.5355 0.2027 Uani 1.00 d
H(1) H -0.0916 0.1206 0.0577 0.0198 Uiso 1.00 calc
H(2) H 0.1324 0.0199 0.0103 0.0257 Uiso 1.00 calc
H(3) H 0.2991 0.0338 0.0826 0.0221 Uiso 1.00 calc
H(4) H 0.1795 0.1448 0.1745 0.0195 Uiso 1.00 calc
H(5) H -0.0217 -0.1190 0.2564 0.0191 Uiso 1.00 calc
H(6) H -0.0405 -0.1730 0.1452 0.0212 Uiso 1.00 calc
H(7) H 0.1865 -0.2591 0.0986 0.0232 Uiso 1.00 calc
H(8) H 0.3465 -0.2586 0.1809 0.0198 Uiso 1.00 calc
H(9) H -0.1242 0.0351 0.2946 0.0152 Uiso 1.00 calc
H(10) H -0.1578 0.0635 0.4143 0.0211 Uiso 1.00 calc
H(11) H -0.1405 0.2779 0.4152 0.0234 Uiso 1.00 calc
H(12) H -0.0944 0.3821 0.2940 0.0183 Uiso 1.00 calc
H(13) H 0.1382 -0.1033 0.4543 0.0205 Uiso 1.00 calc
H(14) H 0.1416 0.1094 0.4658 0.0222 Uiso 1.00 calc
H(15) H 0.2162 0.2179 0.3540 0.0254 Uiso 1.00 calc
H(16) H 0.2594 0.0725 0.2731 0.0172 Uiso 1.00 calc
H(17) H -0.2214 0.5101 0.0634 0.0252 Uiso 1.00 calc
H(18) H -0.1455 0.6701 0.0095 0.0320 Uiso 1.00 calc
H(19) H 0.0386 0.6736 0.0561 0.0324 Uiso 1.00 calc
H(20) H 0.1422 0.5164 0.1579 0.0304 Uiso 1.00 calc
H(21) H 0.0686 0.3524 0.2117 0.0201 Uiso 1.00 calc
H(22) H 0.5016 -0.4006 0.3944 0.0288 Uiso 1.00 calc
H(23) H 0.7207 -0.4409 0.3781 0.0449 Uiso 1.00 calc
H(24) H 0.7778 -0.3076 0.2836 0.0540 Uiso 1.00 calc
H(25) H 0.6182 -0.1370 0.2065 0.0422 Uiso 1.00 calc
H(26) H 0.3964 -0.0961 0.2220 0.0246 Uiso 1.00 calc
H(27) H -0.5979 0.4378 0.1028 0.0330 Uiso 1.00 calc
H(28) H -0.4776 0.5825 0.1036 0.0354 Uiso 1.00 calc
H(29) H -0.3499 0.4951 0.2173 0.0356 Uiso 1.00 calc
H(30) H -0.3913 0.2973 0.2870 0.0361 Uiso 1.00 calc
H(31) H -0.5361 0.1738 0.2696 0.0686 Uiso 1.00 calc
H(32) H -0.5498 0.1750 0.1935 0.0686 Uiso 1.00 calc
H(33) H -0.6628 0.2737 0.2256 0.0686 Uiso 1.00 calc
H(34) H 0.2614 -0.6347 0.4846 0.0323 Uiso 1.00 calc
H(35) H 0.4509 -0.6094 0.4135 0.0504 Uiso 1.00 calc
H(36) H 0.3623 -0.4801 0.2924 0.0456 Uiso 1.00 calc
H(37) H 0.1228 -0.4279 0.2860 0.0357 Uiso 1.00 calc
H(38) H -0.0071 -0.5730 0.3829 0.0479 Uiso 1.00 calc
H(39) H -0.0505 -0.4369 0.3994 0.0479 Uiso 1.00 calc
H(40) H 0.0132 -0.5678 0.4571 0.0479 Uiso 1.00 calc
H(41) H 0.3600 0.0303 0.9122 0.0827 Uiso 1.00 calc
H(42) H 0.3886 0.2063 0.9287 0.1078 Uiso 1.00 calc
H(43) H 0.5362 0.1727 1.0170 0.0919 Uiso 1.00 calc
H(44) H 0.4037 -0.1377 0.5543 0.1903 Uiso 1.00 calc
H(45) H 0.3994 0.0087 0.6053 0.2207 Uiso 1.00 calc
H(46) H 0.4958 0.1543 0.5560 0.2153 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 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Fe Fe 0.346 0.844
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Mn Mn 0.337 0.728
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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
_geom_angle_publ_flag
C(1) Fe(1) C(2) 41.33(7) . . yes
C(1) Fe(1) C(3) 68.81(7) . . yes
C(1) Fe(1) C(4) 68.85(7) . . yes
C(1) Fe(1) C(5) 40.88(7) . . yes
C(1) Fe(1) C(6) 126.78(7) . . yes
C(1) Fe(1) C(7) 112.01(7) . . yes
C(1) Fe(1) C(8) 124.68(8) . . yes
C(1) Fe(1) C(9) 157.80(8) . . yes
C(1) Fe(1) C(10) 161.33(8) . . yes
C(2) Fe(1) C(3) 40.51(8) . . yes
C(2) Fe(1) C(4) 68.31(8) . . yes
C(2) Fe(1) C(5) 68.50(8) . . yes
C(2) Fe(1) C(6) 160.65(8) . . yes
C(2) Fe(1) C(7) 122.60(8) . . yes
C(2) Fe(1) C(8) 104.43(8) . . yes
C(2) Fe(1) C(9) 118.46(8) . . yes
C(2) Fe(1) C(10) 155.20(8) . . yes
C(3) Fe(1) C(4) 40.28(9) . . yes
C(3) Fe(1) C(5) 67.91(8) . . yes
C(3) Fe(1) C(6) 158.83(8) . . yes
C(3) Fe(1) C(7) 154.28(9) . . yes
C(3) Fe(1) C(8) 116.51(9) . . yes
C(3) Fe(1) C(9) 101.10(8) . . yes
C(3) Fe(1) C(10) 119.69(8) . . yes
C(4) Fe(1) C(5) 40.49(7) . . yes
C(4) Fe(1) C(6) 126.27(8) . . yes
C(4) Fe(1) C(7) 165.43(8) . . yes
C(4) Fe(1) C(8) 151.66(8) . . yes
C(4) Fe(1) C(9) 116.87(8) . . yes
C(4) Fe(1) C(10) 106.09(8) . . yes
C(5) Fe(1) C(6) 113.00(7) . . yes
C(5) Fe(1) C(7) 130.67(7) . . yes
C(5) Fe(1) C(8) 164.23(8) . . yes
C(5) Fe(1) C(9) 155.00(8) . . yes
C(5) Fe(1) C(10) 123.85(8) . . yes
C(6) Fe(1) C(7) 40.80(7) . . yes
C(6) Fe(1) C(8) 68.80(8) . . yes
C(6) Fe(1) C(9) 68.97(7) . . yes
C(6) Fe(1) C(10) 40.92(7) . . yes
C(7) Fe(1) C(8) 40.40(8) . . yes
C(7) Fe(1) C(9) 68.24(7) . . yes
C(7) Fe(1) C(10) 68.21(7) . . yes
C(8) Fe(1) C(9) 40.76(8) . . yes
C(8) Fe(1) C(10) 68.49(8) . . yes
C(9) Fe(1) C(10) 40.79(8) . . yes
C(11) Fe(2) C(12) 40.68(7) . . yes
C(11) Fe(2) C(13) 68.74(7) . . yes
C(11) Fe(2) C(14) 68.63(7) . . yes
C(11) Fe(2) C(15) 40.89(7) . . yes
C(11) Fe(2) C(16) 127.10(7) . . yes
C(11) Fe(2) C(17) 158.62(8) . . yes
C(11) Fe(2) C(18) 160.76(8) . . yes
C(11) Fe(2) C(19) 129.10(8) . . yes
C(11) Fe(2) C(20) 115.31(7) . . yes
C(12) Fe(2) C(13) 40.57(8) . . yes
C(12) Fe(2) C(14) 68.07(8) . . yes
C(12) Fe(2) C(15) 68.09(7) . . yes
C(12) Fe(2) C(16) 112.10(7) . . yes
C(12) Fe(2) C(17) 120.46(8) . . yes
C(12) Fe(2) C(18) 150.91(8) . . yes
C(12) Fe(2) C(19) 168.42(8) . . yes
C(12) Fe(2) C(20) 132.84(7) . . yes
C(13) Fe(2) C(14) 40.57(8) . . yes
C(13) Fe(2) C(15) 68.22(8) . . yes
C(13) Fe(2) C(16) 124.67(8) . . yes
C(13) Fe(2) C(17) 102.84(8) . . yes
C(13) Fe(2) C(18) 113.38(9) . . yes
C(13) Fe(2) C(19) 149.16(9) . . yes
C(13) Fe(2) C(20) 164.96(8) . . yes
C(14) Fe(2) C(15) 40.43(8) . . yes
C(14) Fe(2) C(16) 157.72(8) . . yes
C(14) Fe(2) C(17) 118.45(8) . . yes
C(14) Fe(2) C(18) 100.06(8) . . yes
C(14) Fe(2) C(19) 116.07(9) . . yes
C(14) Fe(2) C(20) 154.12(8) . . yes
C(15) Fe(2) C(16) 161.76(8) . . yes
C(15) Fe(2) C(17) 155.87(8) . . yes
C(15) Fe(2) C(18) 120.68(8) . . yes
C(15) Fe(2) C(19) 107.49(8) . . yes
C(15) Fe(2) C(20) 124.93(8) . . yes
C(16) Fe(2) C(17) 40.86(7) . . yes
C(16) Fe(2) C(18) 68.70(7) . . yes
C(16) Fe(2) C(19) 68.53(7) . . yes
C(16) Fe(2) C(20) 40.74(7) . . yes
C(17) Fe(2) C(18) 40.47(8) . . yes
C(17) Fe(2) C(19) 68.11(8) . . yes
C(17) Fe(2) C(20) 68.00(8) . . yes
C(18) Fe(2) C(19) 40.66(8) . . yes
C(18) Fe(2) C(20) 67.99(8) . . yes
C(19) Fe(2) C(20) 40.19(8) . . yes
P(1) Mn(1) C(33) 138.37(7) . . yes
P(1) Mn(1) C(34) 151.73(7) . . yes
P(1) Mn(1) C(35) 114.07(7) . . yes
P(1) Mn(1) C(36) 88.99(6) . . yes
P(1) Mn(1) C(37) 101.10(7) . . yes
P(1) Mn(1) C(39) 89.95(6) . . yes
P(1) Mn(1) C(40) 95.47(7) . . yes
C(33) Mn(1) C(34) 38.57(9) . . yes
C(33) Mn(1) C(35) 64.54(9) . . yes
C(33) Mn(1) C(36) 64.54(10) . . yes
C(33) Mn(1) C(37) 38.45(10) . . yes
C(33) Mn(1) C(39) 90.52(9) . . yes
C(33) Mn(1) C(40) 126.04(10) . . yes
C(34) Mn(1) C(35) 38.43(9) . . yes
C(34) Mn(1) C(36) 64.34(9) . . yes
C(34) Mn(1) C(37) 64.38(9) . . yes
C(34) Mn(1) C(39) 116.02(9) . . yes
C(34) Mn(1) C(40) 94.05(9) . . yes
C(35) Mn(1) C(36) 38.38(10) . . yes
C(35) Mn(1) C(37) 64.43(9) . . yes
C(35) Mn(1) C(39) 153.65(9) . . yes
C(35) Mn(1) C(40) 94.95(10) . . yes
C(36) Mn(1) C(37) 38.6(1) . . yes
C(36) Mn(1) C(39) 138.9(1) . . yes
C(36) Mn(1) C(40) 127.8(1) . . yes
C(37) Mn(1) C(39) 101.82(10) . . yes
C(37) Mn(1) C(40) 157.50(9) . . yes
C(39) Mn(1) C(40) 93.24(10) . . yes
P(2) Mn(2) C(41) 138.68(6) . . yes
P(2) Mn(2) C(42) 151.99(7) . . yes
P(2) Mn(2) C(43) 113.81(8) . . yes
P(2) Mn(2) C(44) 88.94(6) . . yes
P(2) Mn(2) C(45) 101.40(6) . . yes
P(2) Mn(2) C(47) 92.36(6) . . yes
P(2) Mn(2) C(48) 92.07(7) . . yes
C(41) Mn(2) C(42) 37.99(8) . . yes
C(41) Mn(2) C(43) 64.25(9) . . yes
C(41) Mn(2) C(44) 64.30(9) . . yes
C(41) Mn(2) C(45) 38.33(8) . . yes
C(41) Mn(2) C(47) 89.90(9) . . yes
C(41) Mn(2) C(48) 128.85(9) . . yes
C(42) Mn(2) C(43) 38.94(9) . . yes
C(42) Mn(2) C(44) 64.67(9) . . yes
C(42) Mn(2) C(45) 64.23(9) . . yes
C(42) Mn(2) C(47) 113.64(9) . . yes
C(42) Mn(2) C(48) 95.81(9) . . yes
C(43) Mn(2) C(44) 38.4(1) . . yes
C(43) Mn(2) C(45) 64.3(1) . . yes
C(43) Mn(2) C(47) 152.07(9) . . yes
C(43) Mn(2) C(48) 93.9(1) . . yes
C(44) Mn(2) C(45) 38.5(1) . . yes
C(44) Mn(2) C(47) 139.8(1) . . yes
C(44) Mn(2) C(48) 125.4(1) . . yes
C(45) Mn(2) C(47) 102.4(1) . . yes
C(45) Mn(2) C(48) 157.63(9) . . yes
C(47) Mn(2) C(48) 94.69(10) . . yes
Mn(1) P(1) C(1) 118.85(6) . . yes
Mn(1) P(1) C(11) 108.18(6) . . yes
Mn(1) P(1) C(21) 117.42(6) . . yes
C(1) P(1) C(11) 109.54(8) . . yes
C(1) P(1) C(21) 96.26(8) . . yes
C(11) P(1) C(21) 105.48(8) . . yes
Mn(2) P(2) C(6) 108.22(6) . . yes
Mn(2) P(2) C(16) 118.08(6) . . yes
Mn(2) P(2) C(27) 116.30(6) . . yes
C(6) P(2) C(16) 111.14(8) . . yes
C(6) P(2) C(27) 102.69(8) . . yes
C(16) P(2) C(27) 99.23(8) . . yes
Fe(1) C(1) P(1) 139.33(9) . . yes
Fe(1) C(1) C(2) 68.77(10) . . yes
Fe(1) C(1) C(5) 69.35(10) . . yes
P(1) C(1) C(2) 125.3(1) . . yes
P(1) C(1) C(5) 126.4(1) . . yes
C(2) C(1) C(5) 106.2(2) . . yes
Fe(1) C(2) C(1) 69.9(1) . . yes
Fe(1) C(2) C(3) 69.8(1) . . yes
C(1) C(2) C(3) 108.1(2) . . yes
Fe(1) C(3) C(2) 69.7(1) . . yes
Fe(1) C(3) C(4) 70.2(1) . . yes
C(2) C(3) C(4) 109.0(2) . . yes
Fe(1) C(4) C(3) 69.5(1) . . yes
Fe(1) C(4) C(5) 69.8(1) . . yes
C(3) C(4) C(5) 107.9(2) . . yes
Fe(1) C(5) C(1) 69.77(10) . . yes
Fe(1) C(5) C(4) 69.7(1) . . yes
C(1) C(5) C(4) 108.9(2) . . yes
Fe(1) C(6) P(2) 144.73(10) . . yes
Fe(1) C(6) C(7) 69.2(1) . . yes
Fe(1) C(6) C(10) 69.0(1) . . yes
P(2) C(6) C(7) 124.1(1) . . yes
P(2) C(6) C(10) 125.3(1) . . yes
C(7) C(6) C(10) 106.4(2) . . yes
Fe(1) C(7) C(6) 70.0(1) . . yes
Fe(1) C(7) C(8) 69.7(1) . . yes
C(6) C(7) C(8) 109.2(2) . . yes
Fe(1) C(8) C(7) 69.9(1) . . yes
Fe(1) C(8) C(9) 69.4(1) . . yes
C(7) C(8) C(9) 107.9(2) . . yes
Fe(1) C(9) C(8) 69.8(1) . . yes
Fe(1) C(9) C(10) 69.8(1) . . yes
C(8) C(9) C(10) 107.9(2) . . yes
Fe(1) C(10) C(6) 70.1(1) . . yes
Fe(1) C(10) C(9) 69.4(1) . . yes
C(6) C(10) C(9) 108.6(2) . . yes
Fe(2) C(11) P(1) 145.90(9) . . yes
Fe(2) C(11) C(12) 69.07(10) . . yes
Fe(2) C(11) C(15) 69.01(10) . . yes
P(1) C(11) C(12) 123.0(1) . . yes
P(1) C(11) C(15) 126.0(1) . . yes
C(12) C(11) C(15) 106.3(2) . . yes
Fe(2) C(12) C(11) 70.24(10) . . yes
Fe(2) C(12) C(13) 69.3(1) . . yes
C(11) C(12) C(13) 108.9(2) . . yes
Fe(2) C(13) C(12) 70.2(1) . . yes
Fe(2) C(13) C(14) 69.9(1) . . yes
C(12) C(13) C(14) 108.0(2) . . yes
Fe(2) C(14) C(13) 69.6(1) . . yes
Fe(2) C(14) C(15) 70.1(1) . . yes
C(13) C(14) C(15) 108.3(2) . . yes
Fe(2) C(15) C(11) 70.11(10) . . yes
Fe(2) C(15) C(14) 69.5(1) . . yes
C(11) C(15) C(14) 108.6(2) . . yes
Fe(2) C(16) P(2) 138.29(10) . . yes
Fe(2) C(16) C(17) 68.8(1) . . yes
Fe(2) C(16) C(20) 69.7(1) . . yes
P(2) C(16) C(17) 124.8(1) . . yes
P(2) C(16) C(20) 127.0(1) . . yes
C(17) C(16) C(20) 106.3(2) . . yes
Fe(2) C(17) C(16) 70.4(1) . . yes
Fe(2) C(17) C(18) 70.2(1) . . yes
C(16) C(17) C(18) 109.2(2) . . yes
Fe(2) C(18) C(17) 69.4(1) . . yes
Fe(2) C(18) C(19) 70.1(1) . . yes
C(17) C(18) C(19) 107.8(2) . . yes
Fe(2) C(19) C(18) 69.3(1) . . yes
Fe(2) C(19) C(20) 69.9(1) . . yes
C(18) C(19) C(20) 107.8(2) . . yes
Fe(2) C(20) C(16) 69.60(10) . . yes
Fe(2) C(20) C(19) 69.9(1) . . yes
C(16) C(20) C(19) 108.9(2) . . yes
P(1) C(21) C(22) 118.0(1) . . yes
P(1) C(21) C(26) 122.5(1) . . yes
C(22) C(21) C(26) 118.7(2) . . yes
C(21) C(22) C(23) 121.0(2) . . yes
C(22) C(23) C(24) 119.7(2) . . yes
C(23) C(24) C(25) 120.1(2) . . yes
C(24) C(25) C(26) 120.3(2) . . yes
C(21) C(26) C(25) 120.2(2) . . yes
P(2) C(27) C(28) 119.3(1) . . yes
P(2) C(27) C(32) 121.9(1) . . yes
C(28) C(27) C(32) 118.8(2) . . yes
C(27) C(28) C(29) 120.6(2) . . yes
C(28) C(29) C(30) 120.2(2) . . yes
C(29) C(30) C(31) 119.9(2) . . yes
C(30) C(31) C(32) 120.6(2) . . yes
C(27) C(32) C(31) 119.9(2) . . yes
Mn(1) C(33) C(34) 70.1(1) . . yes
Mn(1) C(33) C(37) 70.2(1) . . yes
Mn(1) C(33) C(38) 127.8(2) . . yes
C(34) C(33) C(37) 107.2(2) . . yes
C(34) C(33) C(38) 125.5(3) . . yes
C(37) C(33) C(38) 127.3(3) . . yes
Mn(1) C(34) C(33) 71.4(1) . . yes
Mn(1) C(34) C(35) 71.1(1) . . yes
C(33) C(34) C(35) 108.6(2) . . yes
Mn(1) C(35) C(34) 70.4(1) . . yes
Mn(1) C(35) C(36) 70.8(1) . . yes
C(34) C(35) C(36) 107.9(2) . . yes
Mn(1) C(36) C(35) 70.9(1) . . yes
Mn(1) C(36) C(37) 70.5(1) . . yes
C(35) C(36) C(37) 107.9(2) . . yes
Mn(1) C(37) C(33) 71.3(1) . . yes
Mn(1) C(37) C(36) 70.9(1) . . yes
C(33) C(37) C(36) 108.4(2) . . yes
Mn(1) C(39) O(1) 177.1(2) . . yes
Mn(1) C(40) O(2) 176.4(2) . . yes
Mn(2) C(41) C(42) 70.1(1) . . yes
Mn(2) C(41) C(45) 70.4(1) . . yes
Mn(2) C(41) C(46) 128.6(2) . . yes
C(42) C(41) C(45) 108.2(2) . . yes
C(42) C(41) C(46) 126.6(2) . . yes
C(45) C(41) C(46) 125.1(2) . . yes
Mn(2) C(42) C(41) 71.9(1) . . yes
Mn(2) C(42) C(43) 70.2(1) . . yes
C(41) C(42) C(43) 107.9(2) . . yes
Mn(2) C(43) C(42) 70.9(1) . . yes
Mn(2) C(43) C(44) 70.7(1) . . yes
C(42) C(43) C(44) 107.9(2) . . yes
Mn(2) C(44) C(43) 70.9(1) . . yes
Mn(2) C(44) C(45) 71.6(1) . . yes
C(43) C(44) C(45) 108.3(2) . . yes
Mn(2) C(45) C(41) 71.3(1) . . yes
Mn(2) C(45) C(44) 69.9(1) . . yes
C(41) C(45) C(44) 107.8(2) . . yes
Mn(2) C(47) O(3) 176.3(2) . . yes
Mn(2) C(48) O(4) 177.2(2) . . yes
C(50) C(49) C(51) 120.5(4) . 2_657 yes
C(49) C(50) C(51) 119.9(4) . . yes
C(49) C(51) C(50) 119.6(4) 2_657 . yes
C(53) C(52) C(54) 120.1131(3) . 2_656 yes
C(52) C(53) C(54) 126.9539(1) . . yes
C(52) C(54) C(53) 112.7465(3) 2_656 . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe(1) C(1) 2.060(2) . yes
Fe(1) C(2) 2.045(2) . yes
Fe(1) C(3) 2.045(2) . yes
Fe(1) C(4) 2.054(2) . yes
Fe(1) C(5) 2.055(2) . yes
Fe(1) C(6) 2.068(2) . yes
Fe(1) C(7) 2.056(2) . yes
Fe(1) C(8) 2.054(2) . yes
Fe(1) C(9) 2.048(2) . yes
Fe(1) C(10) 2.054(2) . yes
Fe(2) C(11) 2.073(2) . yes
Fe(2) C(12) 2.058(2) . yes
Fe(2) C(13) 2.046(2) . yes
Fe(2) C(14) 2.050(2) . yes
Fe(2) C(15) 2.059(2) . yes
Fe(2) C(16) 2.067(2) . yes
Fe(2) C(17) 2.045(2) . yes
Fe(2) C(18) 2.055(2) . yes
Fe(2) C(19) 2.066(2) . yes
Fe(2) C(20) 2.067(2) . yes
Mn(1) P(1) 2.2298(5) . yes
Mn(1) C(33) 2.156(2) . yes
Mn(1) C(34) 2.139(2) . yes
Mn(1) C(35) 2.148(2) . yes
Mn(1) C(36) 2.147(2) . yes
Mn(1) C(37) 2.142(2) . yes
Mn(1) C(39) 1.767(2) . yes
Mn(1) C(40) 1.758(2) . yes
Mn(2) P(2) 2.2328(5) . yes
Mn(2) C(41) 2.172(2) . yes
Mn(2) C(42) 2.149(2) . yes
Mn(2) C(43) 2.140(2) . yes
Mn(2) C(44) 2.138(2) . yes
Mn(2) C(45) 2.160(2) . yes
Mn(2) C(47) 1.775(2) . yes
Mn(2) C(48) 1.775(2) . yes
P(1) C(1) 1.812(2) . yes
P(1) C(11) 1.819(2) . yes
P(1) C(21) 1.835(2) . yes
P(2) C(6) 1.817(2) . yes
P(2) C(16) 1.830(2) . yes
P(2) C(27) 1.845(2) . yes
O(1) C(39) 1.163(3) . yes
O(2) C(40) 1.178(3) . yes
O(3) C(47) 1.160(3) . yes
O(4) C(48) 1.158(3) . yes
C(1) C(2) 1.449(2) . yes
C(1) C(5) 1.437(2) . yes
C(2) C(3) 1.416(3) . yes
C(3) C(4) 1.411(3) . yes
C(4) C(5) 1.422(3) . yes
C(6) C(7) 1.437(3) . yes
C(6) C(10) 1.441(3) . yes
C(7) C(8) 1.419(3) . yes
C(8) C(9) 1.429(3) . yes
C(9) C(10) 1.429(3) . yes
C(11) C(12) 1.436(2) . yes
C(11) C(15) 1.443(2) . yes
C(12) C(13) 1.423(3) . yes
C(13) C(14) 1.420(3) . yes
C(14) C(15) 1.420(3) . yes
C(16) C(17) 1.435(3) . yes
C(16) C(20) 1.439(2) . yes
C(17) C(18) 1.418(3) . yes
C(18) C(19) 1.432(3) . yes
C(19) C(20) 1.420(3) . yes
C(21) C(22) 1.391(3) . yes
C(21) C(26) 1.400(3) . yes
C(22) C(23) 1.394(3) . yes
C(23) C(24) 1.388(3) . yes
C(24) C(25) 1.383(3) . yes
C(25) C(26) 1.394(3) . yes
C(27) C(28) 1.390(3) . yes
C(27) C(32) 1.405(3) . yes
C(28) C(29) 1.391(3) . yes
C(29) C(30) 1.385(4) . yes
C(30) C(31) 1.377(4) . yes
C(31) C(32) 1.395(3) . yes
C(33) C(34) 1.419(3) . yes
C(33) C(37) 1.416(4) . yes
C(33) C(38) 1.495(4) . yes
C(34) C(35) 1.411(3) . yes
C(35) C(36) 1.412(4) . yes
C(36) C(37) 1.417(4) . yes
C(41) C(42) 1.406(3) . yes
C(41) C(45) 1.422(3) . yes
C(41) C(46) 1.484(3) . yes
C(42) C(43) 1.429(4) . yes
C(43) C(44) 1.407(4) . yes
C(44) C(45) 1.417(4) . yes
C(49) C(50) 1.336(7) . yes
C(49) C(51) 1.333(7) 2_657 yes
C(50) C(51) 1.366(7) . yes
C(52) C(53) 1.204 . yes
C(52) C(54) 1.485 2_656 yes
C(53) C(54) 1.248 . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O(1) C(31) 3.366(3) 1_455
O(1) C(49) 3.446(4) 2_556
O(2) C(34) 3.263(3) 2_465
O(2) C(35) 3.380(3) 2_465
O(2) C(9) 3.428(3) 2_555
O(4) C(14) 3.256(3) 2_556
O(4) C(28) 3.372(3) 2_646
O(4) C(29) 3.476(3) 2_646
O(4) C(43) 3.543(3) 2_646
C(4) C(49) 3.561(4) 1_554
C(8) C(24) 3.457(3) 1_545
C(8) C(25) 3.520(3) 1_545
C(9) C(25) 3.493(3) 1_545
C(9) C(24) 3.495(3) 1_545
C(10) C(35) 3.579(3) 1_645
C(18) C(52) 3.444(2) .
C(18) C(54) 3.513(2) 2_656
C(19) C(54) 3.590(2) 2_656
C(23) C(23) 3.571(5) 2_565
C(37) C(44) 3.400(3) 1_465
C(43) C(52) 3.598(2) 2_646
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) C(1) P(1) Mn(1) -81.6(2) yes
Fe(1) C(1) P(1) C(11) 43.4(2) yes
Fe(1) C(1) P(1) C(21) 152.3(1) yes
Fe(1) C(1) C(2) C(3) -59.5(1) yes
Fe(1) C(1) C(5) C(4) 58.9(1) yes
Fe(1) C(2) C(1) P(1) -136.2(1) yes
Fe(1) C(2) C(1) C(5) 59.6(1) yes
Fe(1) C(2) C(3) C(4) -59.4(1) yes
Fe(1) C(3) C(2) C(1) 59.6(1) yes
Fe(1) C(3) C(4) C(5) -59.5(1) yes
Fe(1) C(4) C(3) C(2) 59.1(1) yes
Fe(1) C(4) C(5) C(1) -58.9(1) yes
Fe(1) C(5) C(1) P(1) 136.8(1) yes
Fe(1) C(5) C(1) C(2) -59.2(1) yes
Fe(1) C(5) C(4) C(3) 59.3(1) yes
Fe(1) C(6) P(2) Mn(2) 157.8(1) yes
Fe(1) C(6) P(2) C(16) 26.6(2) yes
Fe(1) C(6) P(2) C(27) -78.7(2) yes
Fe(1) C(6) C(7) C(8) 58.9(1) yes
Fe(1) C(6) C(10) C(9) -58.9(1) yes
Fe(1) C(7) C(6) P(2) 142.9(1) yes
Fe(1) C(7) C(6) C(10) -59.2(1) yes
Fe(1) C(7) C(8) C(9) 59.2(1) yes
Fe(1) C(8) C(7) C(6) -59.1(1) yes
Fe(1) C(8) C(9) C(10) 59.6(1) yes
Fe(1) C(9) C(8) C(7) -59.5(1) yes
Fe(1) C(9) C(10) C(6) 59.3(1) yes
Fe(1) C(10) C(6) P(2) -143.1(1) yes
Fe(1) C(10) C(6) C(7) 59.3(1) yes
Fe(1) C(10) C(9) C(8) -59.7(1) yes
Fe(2) C(11) P(1) Mn(1) 155.4(1) yes
Fe(2) C(11) P(1) C(1) 24.5(2) yes
Fe(2) C(11) P(1) C(21) -78.1(2) yes
Fe(2) C(11) C(12) C(13) 58.7(1) yes
Fe(2) C(11) C(15) C(14) -59.0(1) yes
Fe(2) C(12) C(11) P(1) 144.0(1) yes
Fe(2) C(12) C(11) C(15) -59.2(1) yes
Fe(2) C(12) C(13) C(14) 59.9(1) yes
Fe(2) C(13) C(12) C(11) -59.3(1) yes
Fe(2) C(13) C(14) C(15) 59.6(1) yes
Fe(2) C(14) C(13) C(12) -60.1(1) yes
Fe(2) C(14) C(15) C(11) 59.4(1) yes
Fe(2) C(15) C(11) P(1) -144.8(1) yes
Fe(2) C(15) C(11) C(12) 59.3(1) yes
Fe(2) C(15) C(14) C(13) -59.3(1) yes
Fe(2) C(16) P(2) Mn(2) -86.1(1) yes
Fe(2) C(16) P(2) C(6) 39.8(2) yes
Fe(2) C(16) P(2) C(27) 147.3(1) yes
Fe(2) C(16) C(17) C(18) -59.6(1) yes
Fe(2) C(16) C(20) C(19) 58.9(1) yes
Fe(2) C(17) C(16) P(2) -134.8(1) yes
Fe(2) C(17) C(16) C(20) 59.9(1) yes
Fe(2) C(17) C(18) C(19) -59.8(1) yes
Fe(2) C(18) C(17) C(16) 59.8(1) yes
Fe(2) C(18) C(19) C(20) -59.5(1) yes
Fe(2) C(19) C(18) C(17) 59.4(1) yes
Fe(2) C(19) C(20) C(16) -58.8(1) yes
Fe(2) C(20) C(16) P(2) 135.9(1) yes
Fe(2) C(20) C(16) C(17) -59.3(1) yes
Fe(2) C(20) C(19) C(18) 59.1(1) yes
Mn(1) P(1) C(1) C(2) 16.7(2) yes
Mn(1) P(1) C(1) C(5) 177.8(1) yes
Mn(1) P(1) C(11) C(12) 54.0(1) yes
Mn(1) P(1) C(11) C(15) -98.2(2) yes
Mn(1) P(1) C(21) C(22) -30.5(2) yes
Mn(1) P(1) C(21) C(26) 159.6(1) yes
Mn(1) C(33) C(34) C(35) -61.7(2) yes
Mn(1) C(33) C(37) C(36) 61.5(1) yes
Mn(1) C(34) C(33) C(37) 60.7(1) yes
Mn(1) C(34) C(33) C(38) -122.8(3) yes
Mn(1) C(34) C(35) C(36) -61.2(1) yes
Mn(1) C(35) C(34) C(33) 61.9(2) yes
Mn(1) C(35) C(36) C(37) -61.1(1) yes
Mn(1) C(36) C(35) C(34) 61.0(2) yes
Mn(1) C(36) C(37) C(33) -61.8(2) yes
Mn(1) C(37) C(33) C(34) -60.6(1) yes
Mn(1) C(37) C(33) C(38) 123.0(3) yes
Mn(1) C(37) C(36) C(35) 61.3(1) yes
Mn(2) P(2) C(6) C(7) 55.5(2) yes
Mn(2) P(2) C(6) C(10) -98.2(2) yes
Mn(2) P(2) C(16) C(17) 10.6(2) yes
Mn(2) P(2) C(16) C(20) 172.8(1) yes
Mn(2) P(2) C(27) C(28) -20.6(2) yes
Mn(2) P(2) C(27) C(32) 162.1(1) yes
Mn(2) C(41) C(42) C(43) -61.3(2) yes
Mn(2) C(41) C(45) C(44) 60.7(2) yes
Mn(2) C(42) C(41) C(45) 60.4(1) yes
Mn(2) C(42) C(41) C(46) -123.9(2) yes
Mn(2) C(42) C(43) C(44) -61.4(2) yes
Mn(2) C(43) C(42) C(41) 62.4(2) yes
Mn(2) C(43) C(44) C(45) -62.2(2) yes
Mn(2) C(44) C(43) C(42) 61.5(2) yes
Mn(2) C(44) C(45) C(41) -61.6(1) yes
Mn(2) C(45) C(41) C(42) -60.2(1) yes
Mn(2) C(45) C(41) C(46) 124.0(2) yes
Mn(2) C(45) C(44) C(43) 61.7(2) yes
P(1) Mn(1) C(33) C(34) 135.7(1) yes
P(1) Mn(1) C(33) C(37) 18.0(2) yes
P(1) Mn(1) C(33) C(38) -104.3(3) yes
P(1) Mn(1) C(34) C(33) -101.5(2) yes
P(1) Mn(1) C(34) C(35) 16.6(2) yes
P(1) Mn(1) C(35) C(34) -171.5(1) yes
P(1) Mn(1) C(35) C(36) -53.5(1) yes
P(1) Mn(1) C(36) C(35) 132.8(1) yes
P(1) Mn(1) C(36) C(37) -109.3(1) yes
P(1) Mn(1) C(37) C(33) -167.9(1) yes
P(1) Mn(1) C(37) C(36) 74.1(1) yes
P(1) Mn(1) C(39) O(1) 144(3) yes
P(1) Mn(1) C(40) O(2) -173(3) yes
P(1) C(1) Fe(1) C(2) 120.0(2) yes
P(1) C(1) Fe(1) C(3) 157.4(2) yes
P(1) C(1) Fe(1) C(4) -159.2(2) yes
P(1) C(1) Fe(1) C(5) -122.3(2) yes
P(1) C(1) Fe(1) C(6) -39.1(2) yes
P(1) C(1) Fe(1) C(7) 5.1(2) yes
P(1) C(1) Fe(1) C(8) 49.1(2) yes
P(1) C(1) Fe(1) C(9) 91.2(2) yes
P(1) C(1) Fe(1) C(10) -81.8(3) yes
P(1) C(1) C(2) C(3) 164.3(1) yes
P(1) C(1) C(5) C(4) -164.3(1) yes
P(1) C(11) Fe(2) C(12) -118.3(2) yes
P(1) C(11) Fe(2) C(13) -155.4(2) yes
P(1) C(11) Fe(2) C(14) 160.9(2) yes
P(1) C(11) Fe(2) C(15) 123.7(2) yes
P(1) C(11) Fe(2) C(16) -37.3(2) yes
P(1) C(11) Fe(2) C(17) -85.3(3) yes
P(1) C(11) Fe(2) C(18) 104.4(3) yes
P(1) C(11) Fe(2) C(19) 54.0(2) yes
P(1) C(11) Fe(2) C(20) 8.8(2) yes
P(1) C(11) C(12) C(13) -157.4(1) yes
P(1) C(11) C(15) C(14) 156.2(1) yes
P(1) C(21) C(22) C(23) -169.0(2) yes
P(1) C(21) C(26) C(25) 168.8(2) yes
P(2) Mn(2) C(41) C(42) 135.7(1) yes
P(2) Mn(2) C(41) C(45) 17.0(2) yes
P(2) Mn(2) C(41) C(46) -102.8(2) yes
P(2) Mn(2) C(42) C(41) -101.0(2) yes
P(2) Mn(2) C(42) C(43) 16.5(2) yes
P(2) Mn(2) C(43) C(42) -171.6(1) yes
P(2) Mn(2) C(43) C(44) -53.9(2) yes
P(2) Mn(2) C(44) C(43) 132.3(1) yes
P(2) Mn(2) C(44) C(45) -109.9(1) yes
P(2) Mn(2) C(45) C(41) -168.6(1) yes
P(2) Mn(2) C(45) C(44) 73.5(1) yes
P(2) Mn(2) C(47) O(3) 148(3) yes
P(2) Mn(2) C(48) O(4) -130(3) yes
P(2) C(6) Fe(1) C(1) -38.6(2) yes
P(2) C(6) Fe(1) C(2) -84.2(3) yes
P(2) C(6) Fe(1) C(3) 94.3(3) yes
P(2) C(6) Fe(1) C(4) 50.8(2) yes
P(2) C(6) Fe(1) C(5) 6.3(2) yes
P(2) C(6) Fe(1) C(7) -120.0(2) yes
P(2) C(6) Fe(1) C(8) -156.8(2) yes
P(2) C(6) Fe(1) C(9) 159.4(2) yes
P(2) C(6) Fe(1) C(10) 122.0(2) yes
P(2) C(6) C(7) C(8) -158.2(1) yes
P(2) C(6) C(10) C(9) 158.0(1) yes
P(2) C(16) Fe(2) C(11) -36.6(2) yes
P(2) C(16) Fe(2) C(12) 7.4(2) yes
P(2) C(16) Fe(2) C(13) 51.7(2) yes
P(2) C(16) Fe(2) C(14) 93.3(2) yes
P(2) C(16) Fe(2) C(15) -79.4(3) yes
P(2) C(16) Fe(2) C(17) 118.9(2) yes
P(2) C(16) Fe(2) C(18) 156.1(2) yes
P(2) C(16) Fe(2) C(19) -160.1(2) yes
P(2) C(16) Fe(2) C(20) -123.3(2) yes
P(2) C(16) C(17) C(18) 165.5(1) yes
P(2) C(16) C(20) C(19) -165.2(1) yes
P(2) C(27) C(28) C(29) -177.2(2) yes
P(2) C(27) C(32) C(31) 177.0(2) yes
O(1) C(39) Mn(1) C(33) 6(3) yes
O(1) C(39) Mn(1) C(34) -23(3) yes
O(1) C(39) Mn(1) C(35) -11(3) yes
O(1) C(39) Mn(1) C(36) 56(3) yes
O(1) C(39) Mn(1) C(37) 43(3) yes
O(1) C(39) Mn(1) C(40) -119(3) yes
O(2) C(40) Mn(1) C(33) 3(3) yes
O(2) C(40) Mn(1) C(34) -19(3) yes
O(2) C(40) Mn(1) C(35) -58(3) yes
O(2) C(40) Mn(1) C(36) -80(3) yes
O(2) C(40) Mn(1) C(37) -35(3) yes
O(2) C(40) Mn(1) C(39) 96(3) yes
O(3) C(47) Mn(2) C(41) 9(3) yes
O(3) C(47) Mn(2) C(42) -20(3) yes
O(3) C(47) Mn(2) C(43) -11(3) yes
O(3) C(47) Mn(2) C(44) 57(3) yes
O(3) C(47) Mn(2) C(45) 46(3) yes
O(3) C(47) Mn(2) C(48) -119(3) yes
O(4) C(48) Mn(2) C(41) 43(3) yes
O(4) C(48) Mn(2) C(42) 23(3) yes
O(4) C(48) Mn(2) C(43) -16(3) yes
O(4) C(48) Mn(2) C(44) -39(3) yes
O(4) C(48) Mn(2) C(45) -2(3) yes
O(4) C(48) Mn(2) C(47) 137(3) yes
C(1) Fe(1) C(2) C(3) 119.2(2) yes
C(1) Fe(1) C(3) C(2) -38.2(1) yes
C(1) Fe(1) C(3) C(4) 81.9(1) yes
C(1) Fe(1) C(4) C(3) -81.8(1) yes
C(1) Fe(1) C(4) C(5) 37.3(1) yes
C(1) Fe(1) C(5) C(4) -120.3(2) yes
C(1) Fe(1) C(6) C(7) 81.4(1) yes
C(1) Fe(1) C(6) C(10) -160.6(1) yes
C(1) Fe(1) C(7) C(6) -121.3(1) yes
C(1) Fe(1) C(7) C(8) 118.2(1) yes
C(1) Fe(1) C(8) C(7) -83.7(1) yes
C(1) Fe(1) C(8) C(9) 157.2(1) yes
C(1) Fe(1) C(9) C(8) -57.6(2) yes
C(1) Fe(1) C(9) C(10) -176.6(2) yes
C(1) Fe(1) C(10) C(6) 56.0(3) yes
C(1) Fe(1) C(10) C(9) 175.9(2) yes
C(1) P(1) Mn(1) C(33) 139.2(1) yes
C(1) P(1) Mn(1) C(34) -154.0(2) yes
C(1) P(1) Mn(1) C(35) -142.72(10) yes
C(1) P(1) Mn(1) C(36) -172.66(10) yes
C(1) P(1) Mn(1) C(37) 150.49(10) yes
C(1) P(1) Mn(1) C(39) 48.44(9) yes
C(1) P(1) Mn(1) C(40) -44.81(10) yes
C(1) P(1) C(11) C(12) -77.0(2) yes
C(1) P(1) C(11) C(15) 130.9(2) yes
C(1) P(1) C(21) C(22) 96.7(2) yes
C(1) P(1) C(21) C(26) -73.2(2) yes
C(1) C(2) Fe(1) C(3) -119.2(2) yes
C(1) C(2) Fe(1) C(4) -82.2(1) yes
C(1) C(2) Fe(1) C(5) -38.5(1) yes
C(1) C(2) Fe(1) C(6) 59.9(3) yes
C(1) C(2) Fe(1) C(7) 86.9(1) yes
C(1) C(2) Fe(1) C(8) 126.7(1) yes
C(1) C(2) Fe(1) C(9) 168.1(1) yes
C(1) C(2) Fe(1) C(10) -163.6(2) yes
C(1) C(2) C(3) C(4) 0.2(2) yes
C(1) C(5) Fe(1) C(2) 38.9(1) yes
C(1) C(5) Fe(1) C(3) 82.7(1) yes
C(1) C(5) Fe(1) C(4) 120.3(2) yes
C(1) C(5) Fe(1) C(6) -120.2(1) yes
C(1) C(5) Fe(1) C(7) -76.2(1) yes
C(1) C(5) Fe(1) C(8) -26.9(3) yes
C(1) C(5) Fe(1) C(9) 150.5(2) yes
C(1) C(5) Fe(1) C(10) -165.5(1) yes
C(1) C(5) C(4) C(3) 0.4(2) yes
C(2) Fe(1) C(1) C(5) -117.8(2) yes
C(2) Fe(1) C(3) C(4) 120.1(2) yes
C(2) Fe(1) C(4) C(3) -37.2(1) yes
C(2) Fe(1) C(4) C(5) 81.9(1) yes
C(2) Fe(1) C(5) C(4) -81.3(1) yes
C(2) Fe(1) C(6) C(7) 35.9(3) yes
C(2) Fe(1) C(6) C(10) 153.9(2) yes
C(2) Fe(1) C(7) C(6) -166.7(1) yes
C(2) Fe(1) C(7) C(8) 72.8(1) yes
C(2) Fe(1) C(8) C(7) -123.8(1) yes
C(2) Fe(1) C(8) C(9) 117.1(1) yes
C(2) Fe(1) C(9) C(8) -78.8(1) yes
C(2) Fe(1) C(9) C(10) 162.2(1) yes
C(2) Fe(1) C(10) C(6) -159.6(2) yes
C(2) Fe(1) C(10) C(9) -39.7(2) yes
C(2) C(1) Fe(1) C(3) 37.4(1) yes
C(2) C(1) Fe(1) C(4) 80.8(1) yes
C(2) C(1) Fe(1) C(5) 117.8(2) yes
C(2) C(1) Fe(1) C(6) -159.0(1) yes
C(2) C(1) Fe(1) C(7) -114.9(1) yes
C(2) C(1) Fe(1) C(8) -70.8(1) yes
C(2) C(1) Fe(1) C(9) -28.8(2) yes
C(2) C(1) Fe(1) C(10) 158.3(2) yes
C(2) C(1) P(1) C(11) 141.7(2) yes
C(2) C(1) P(1) C(21) -109.4(2) yes
C(2) C(1) C(5) C(4) -0.3(2) yes
C(2) C(3) Fe(1) C(4) -120.1(2) yes
C(2) C(3) Fe(1) C(5) -82.3(1) yes
C(2) C(3) Fe(1) C(6) -179.2(2) yes
C(2) C(3) Fe(1) C(7) 58.8(2) yes
C(2) C(3) Fe(1) C(8) 81.1(1) yes
C(2) C(3) Fe(1) C(9) 121.2(1) yes
C(2) C(3) Fe(1) C(10) 160.3(1) yes
C(2) C(3) C(4) C(5) -0.3(2) yes
C(3) Fe(1) C(1) C(5) -80.3(1) yes
C(3) Fe(1) C(4) C(5) 119.1(2) yes
C(3) Fe(1) C(5) C(4) -37.6(1) yes
C(3) Fe(1) C(6) C(7) -145.7(2) yes
C(3) Fe(1) C(6) C(10) -27.7(3) yes
C(3) Fe(1) C(7) C(6) 152.0(2) yes
C(3) Fe(1) C(7) C(8) 31.6(2) yes
C(3) Fe(1) C(8) C(7) -165.3(1) yes
C(3) Fe(1) C(8) C(9) 75.6(1) yes
C(3) Fe(1) C(9) C(8) -118.0(1) yes
C(3) Fe(1) C(9) C(10) 123.0(1) yes
C(3) Fe(1) C(10) C(6) 168.9(1) yes
C(3) Fe(1) C(10) C(9) -71.2(1) yes
C(3) C(2) Fe(1) C(4) 37.0(1) yes
C(3) C(2) Fe(1) C(5) 80.7(1) yes
C(3) C(2) Fe(1) C(6) 179.1(2) yes
C(3) C(2) Fe(1) C(7) -153.9(1) yes
C(3) C(2) Fe(1) C(8) -114.1(1) yes
C(3) C(2) Fe(1) C(9) -72.7(1) yes
C(3) C(2) Fe(1) C(10) -44.3(2) yes
C(3) C(2) C(1) C(5) 0.1(2) yes
C(3) C(4) Fe(1) C(5) -119.1(2) yes
C(3) C(4) Fe(1) C(6) 157.4(1) yes
C(3) C(4) Fe(1) C(7) -178.0(3) yes
C(3) C(4) Fe(1) C(8) 42.8(2) yes
C(3) C(4) Fe(1) C(9) 74.7(1) yes
C(3) C(4) Fe(1) C(10) 117.2(1) yes
C(4) Fe(1) C(1) C(5) -37.0(1) yes
C(4) Fe(1) C(6) C(7) 170.8(1) yes
C(4) Fe(1) C(6) C(10) -71.2(1) yes
C(4) Fe(1) C(7) C(6) -30.9(3) yes
C(4) Fe(1) C(7) C(8) -151.4(3) yes
C(4) Fe(1) C(8) C(7) 165.3(2) yes
C(4) Fe(1) C(8) C(9) 46.2(2) yes
C(4) Fe(1) C(9) C(8) -157.4(1) yes
C(4) Fe(1) C(9) C(10) 83.6(1) yes
C(4) Fe(1) C(10) C(6) 127.4(1) yes
C(4) Fe(1) C(10) C(9) -112.7(1) yes
C(4) C(3) Fe(1) C(5) 37.8(1) yes
C(4) C(3) Fe(1) C(6) -59.1(3) yes
C(4) C(3) Fe(1) C(7) 178.9(2) yes
C(4) C(3) Fe(1) C(8) -158.9(1) yes
C(4) C(3) Fe(1) C(9) -118.7(1) yes
C(4) C(3) Fe(1) C(10) -79.7(1) yes
C(4) C(5) Fe(1) C(6) 119.5(1) yes
C(4) C(5) Fe(1) C(7) 163.5(1) yes
C(4) C(5) Fe(1) C(8) -147.2(3) yes
C(4) C(5) Fe(1) C(9) 30.2(2) yes
C(4) C(5) Fe(1) C(10) 74.2(1) yes
C(5) Fe(1) C(6) C(7) 126.3(1) yes
C(5) Fe(1) C(6) C(10) -115.7(1) yes
C(5) Fe(1) C(7) C(6) -78.1(1) yes
C(5) Fe(1) C(7) C(8) 161.5(1) yes
C(5) Fe(1) C(8) C(7) -62.6(3) yes
C(5) Fe(1) C(8) C(9) 178.3(3) yes
C(5) Fe(1) C(9) C(8) -178.9(2) yes
C(5) Fe(1) C(9) C(10) 62.1(2) yes
C(5) Fe(1) C(10) C(6) 86.8(1) yes
C(5) Fe(1) C(10) C(9) -153.3(1) yes
C(5) C(1) Fe(1) C(6) 83.2(1) yes
C(5) C(1) Fe(1) C(7) 127.4(1) yes
C(5) C(1) Fe(1) C(8) 171.4(1) yes
C(5) C(1) Fe(1) C(9) -146.5(2) yes
C(5) C(1) Fe(1) C(10) 40.5(3) yes
C(5) C(1) P(1) C(11) -57.2(2) yes
C(5) C(1) P(1) C(21) 51.7(2) yes
C(5) C(4) Fe(1) C(6) -83.5(1) yes
C(5) C(4) Fe(1) C(7) -58.9(3) yes
C(5) C(4) Fe(1) C(8) 161.9(2) yes
C(5) C(4) Fe(1) C(9) -166.2(1) yes
C(5) C(4) Fe(1) C(10) -123.7(1) yes
C(6) Fe(1) C(7) C(8) -120.5(2) yes
C(6) Fe(1) C(8) C(7) 37.2(1) yes
C(6) Fe(1) C(8) C(9) -82.0(1) yes
C(6) Fe(1) C(9) C(8) 81.5(1) yes
C(6) Fe(1) C(9) C(10) -37.5(1) yes
C(6) Fe(1) C(10) C(9) 119.9(2) yes
C(6) P(2) Mn(2) C(41) 9.2(1) yes
C(6) P(2) Mn(2) C(42) 75.4(2) yes
C(6) P(2) Mn(2) C(43) 86.6(1) yes
C(6) P(2) Mn(2) C(44) 56.5(1) yes
C(6) P(2) Mn(2) C(45) 19.84(9) yes
C(6) P(2) Mn(2) C(47) -83.34(10) yes
C(6) P(2) Mn(2) C(48) -178.12(8) yes
C(6) P(2) C(16) C(17) 136.5(2) yes
C(6) P(2) C(16) C(20) -61.3(2) yes
C(6) P(2) C(27) C(28) -138.6(2) yes
C(6) P(2) C(27) C(32) 44.1(2) yes
C(6) C(7) Fe(1) C(8) 120.5(2) yes
C(6) C(7) Fe(1) C(9) 82.6(1) yes
C(6) C(7) Fe(1) C(10) 38.5(1) yes
C(6) C(7) C(8) C(9) 0.1(2) yes
C(6) C(10) Fe(1) C(7) -38.4(1) yes
C(6) C(10) Fe(1) C(8) -82.0(1) yes
C(6) C(10) Fe(1) C(9) -119.9(2) yes
C(6) C(10) C(9) C(8) -0.4(2) yes
C(7) Fe(1) C(6) C(10) 118.0(1) yes
C(7) Fe(1) C(8) C(9) -119.1(2) yes
C(7) Fe(1) C(9) C(8) 37.6(1) yes
C(7) Fe(1) C(9) C(10) -81.4(1) yes
C(7) Fe(1) C(10) C(9) 81.5(1) yes
C(7) C(6) Fe(1) C(8) -36.8(1) yes
C(7) C(6) Fe(1) C(9) -80.6(1) yes
C(7) C(6) Fe(1) C(10) -118.0(1) yes
C(7) C(6) P(2) C(16) -75.7(2) yes
C(7) C(6) P(2) C(27) 179.0(1) yes
C(7) C(6) C(10) C(9) 0.5(2) yes
C(7) C(8) Fe(1) C(9) 119.1(2) yes
C(7) C(8) Fe(1) C(10) 81.2(1) yes
C(7) C(8) C(9) C(10) 0.2(2) yes
C(8) Fe(1) C(6) C(10) 81.2(1) yes
C(8) Fe(1) C(9) C(10) -119.0(2) yes
C(8) Fe(1) C(10) C(9) 37.9(1) yes
C(8) C(7) Fe(1) C(9) -37.9(1) yes
C(8) C(7) Fe(1) C(10) -82.0(1) yes
C(8) C(7) C(6) C(10) -0.4(2) yes
C(8) C(9) Fe(1) C(10) 119.0(2) yes
C(9) Fe(1) C(6) C(10) 37.4(1) yes
C(9) C(8) Fe(1) C(10) -37.9(1) yes
C(10) C(6) P(2) C(16) 130.6(2) yes
C(10) C(6) P(2) C(27) 25.3(2) yes
C(11) Fe(2) C(12) C(13) -120.2(2) yes
C(11) Fe(2) C(13) C(12) 37.2(1) yes
C(11) Fe(2) C(13) C(14) -81.6(1) yes
C(11) Fe(2) C(14) C(13) 81.8(1) yes
C(11) Fe(2) C(14) C(15) -37.6(1) yes
C(11) Fe(2) C(15) C(14) 119.8(2) yes
C(11) Fe(2) C(16) C(17) -155.5(1) yes
C(11) Fe(2) C(16) C(20) 86.7(1) yes
C(11) Fe(2) C(17) C(16) 64.9(2) yes
C(11) Fe(2) C(17) C(18) -175.1(2) yes
C(11) Fe(2) C(18) C(17) 174.6(2) yes
C(11) Fe(2) C(18) C(19) -66.5(3) yes
C(11) Fe(2) C(19) C(18) 157.1(1) yes
C(11) Fe(2) C(19) C(20) -83.8(1) yes
C(11) Fe(2) C(20) C(16) -118.3(1) yes
C(11) Fe(2) C(20) C(19) 121.4(1) yes
C(11) P(1) Mn(1) C(33) 13.5(1) yes
C(11) P(1) Mn(1) C(34) 80.4(2) yes
C(11) P(1) Mn(1) C(35) 91.62(9) yes
C(11) P(1) Mn(1) C(36) 61.69(10) yes
C(11) P(1) Mn(1) C(37) 24.83(9) yes
C(11) P(1) Mn(1) C(39) -77.21(9) yes
C(11) P(1) Mn(1) C(40) -170.46(9) yes
C(11) P(1) C(21) C(22) -151.0(1) yes
C(11) P(1) C(21) C(26) 39.1(2) yes
C(11) C(12) Fe(2) C(13) 120.2(2) yes
C(11) C(12) Fe(2) C(14) 82.3(1) yes
C(11) C(12) Fe(2) C(15) 38.55(10) yes
C(11) C(12) Fe(2) C(16) -121.8(1) yes
C(11) C(12) Fe(2) C(17) -166.7(1) yes
C(11) C(12) Fe(2) C(18) 152.6(1) yes
C(11) C(12) Fe(2) C(19) -31.0(4) yes
C(11) C(12) Fe(2) C(20) -79.4(1) yes
C(11) C(12) C(13) C(14) 0.7(2) yes
C(11) C(15) Fe(2) C(12) -38.4(1) yes
C(11) C(15) Fe(2) C(13) -82.2(1) yes
C(11) C(15) Fe(2) C(14) -119.8(2) yes
C(11) C(15) Fe(2) C(16) 55.9(3) yes
C(11) C(15) Fe(2) C(17) -154.4(2) yes
C(11) C(15) Fe(2) C(18) 172.7(1) yes
C(11) C(15) Fe(2) C(19) 130.3(1) yes
C(11) C(15) Fe(2) C(20) 89.4(1) yes
C(11) C(15) C(14) C(13) 0.1(2) yes
C(12) Fe(2) C(11) C(15) 118.0(1) yes
C(12) Fe(2) C(13) C(14) -118.8(2) yes
C(12) Fe(2) C(14) C(13) 37.9(1) yes
C(12) Fe(2) C(14) C(15) -81.5(1) yes
C(12) Fe(2) C(15) C(14) 81.5(1) yes
C(12) Fe(2) C(16) C(17) -111.5(1) yes
C(12) Fe(2) C(16) C(20) 130.8(1) yes
C(12) Fe(2) C(17) C(16) 89.3(1) yes
C(12) Fe(2) C(17) C(18) -150.8(1) yes
C(12) Fe(2) C(18) C(17) 60.0(2) yes
C(12) Fe(2) C(18) C(19) 178.9(1) yes
C(12) Fe(2) C(19) C(18) -177.3(3) yes
C(12) Fe(2) C(19) C(20) -58.1(4) yes
C(12) Fe(2) C(20) C(16) -73.1(1) yes
C(12) Fe(2) C(20) C(19) 166.6(1) yes
C(12) C(11) Fe(2) C(13) -37.1(1) yes
C(12) C(11) Fe(2) C(14) -80.8(1) yes
C(12) C(11) Fe(2) C(15) -118.0(1) yes
C(12) C(11) Fe(2) C(16) 81.0(1) yes
C(12) C(11) Fe(2) C(17) 33.0(2) yes
C(12) C(11) Fe(2) C(18) -137.3(2) yes
C(12) C(11) Fe(2) C(19) 172.3(1) yes
C(12) C(11) Fe(2) C(20) 127.1(1) yes
C(12) C(11) P(1) C(21) -179.6(1) yes
C(12) C(11) C(15) C(14) 0.3(2) yes
C(12) C(13) Fe(2) C(14) 118.8(2) yes
C(12) C(13) Fe(2) C(15) 81.3(1) yes
C(12) C(13) Fe(2) C(16) -84.0(1) yes
C(12) C(13) Fe(2) C(17) -122.2(1) yes
C(12) C(13) Fe(2) C(18) -163.5(1) yes
C(12) C(13) Fe(2) C(19) 169.1(1) yes
C(12) C(13) Fe(2) C(20) -71.5(3) yes
C(12) C(13) C(14) C(15) -0.5(2) yes
C(13) Fe(2) C(11) C(15) 80.9(1) yes
C(13) Fe(2) C(14) C(15) -119.4(2) yes
C(13) Fe(2) C(15) C(14) 37.6(1) yes
C(13) Fe(2) C(16) C(17) -67.2(1) yes
C(13) Fe(2) C(16) C(20) 175.0(1) yes
C(13) Fe(2) C(17) C(16) 128.9(1) yes
C(13) Fe(2) C(17) C(18) -111.1(1) yes
C(13) Fe(2) C(18) C(17) 82.3(1) yes
C(13) Fe(2) C(18) C(19) -158.8(1) yes
C(13) Fe(2) C(19) C(18) 40.4(2) yes
C(13) Fe(2) C(19) C(20) 159.5(1) yes
C(13) Fe(2) C(20) C(16) -15.9(3) yes
C(13) Fe(2) C(20) C(19) -136.2(3) yes
C(13) C(12) Fe(2) C(14) -37.9(1) yes
C(13) C(12) Fe(2) C(15) -81.7(1) yes
C(13) C(12) Fe(2) C(16) 118.0(1) yes
C(13) C(12) Fe(2) C(17) 73.1(1) yes
C(13) C(12) Fe(2) C(18) 32.4(2) yes
C(13) C(12) Fe(2) C(19) -151.2(4) yes
C(13) C(12) Fe(2) C(20) 160.4(1) yes
C(13) C(12) C(11) C(15) -0.6(2) yes
C(13) C(14) Fe(2) C(15) 119.4(2) yes
C(13) C(14) Fe(2) C(16) -57.1(2) yes
C(13) C(14) Fe(2) C(17) -75.9(1) yes
C(13) C(14) Fe(2) C(18) -114.4(1) yes
C(13) C(14) Fe(2) C(19) -153.9(1) yes
C(13) C(14) Fe(2) C(20) -173.9(2) yes
C(14) Fe(2) C(11) C(15) 37.2(1) yes
C(14) Fe(2) C(16) C(17) -25.7(3) yes
C(14) Fe(2) C(16) C(20) -143.4(2) yes
C(14) Fe(2) C(17) C(16) 169.2(1) yes
C(14) Fe(2) C(17) C(18) -70.8(1) yes
C(14) Fe(2) C(18) C(17) 122.5(1) yes
C(14) Fe(2) C(18) C(19) -118.6(1) yes
C(14) Fe(2) C(19) C(18) 74.3(1) yes
C(14) Fe(2) C(19) C(20) -166.6(1) yes
C(14) Fe(2) C(20) C(16) 148.8(2) yes
C(14) Fe(2) C(20) C(19) 28.5(2) yes
C(14) C(13) Fe(2) C(15) -37.5(1) yes
C(14) C(13) Fe(2) C(16) 157.2(1) yes
C(14) C(13) Fe(2) C(17) 119.0(1) yes
C(14) C(13) Fe(2) C(18) 77.7(1) yes
C(14) C(13) Fe(2) C(19) 50.4(2) yes
C(14) C(13) Fe(2) C(20) 169.8(3) yes
C(14) C(15) Fe(2) C(16) 175.7(2) yes
C(14) C(15) Fe(2) C(17) -34.6(2) yes
C(14) C(15) Fe(2) C(18) -67.5(1) yes
C(14) C(15) Fe(2) C(19) -109.9(1) yes
C(14) C(15) Fe(2) C(20) -150.7(1) yes
C(15) Fe(2) C(16) C(17) 161.6(2) yes
C(15) Fe(2) C(16) C(20) 43.9(3) yes
C(15) Fe(2) C(17) C(16) -166.0(2) yes
C(15) Fe(2) C(17) C(18) -46.1(2) yes
C(15) Fe(2) C(18) C(17) 160.0(1) yes
C(15) Fe(2) C(18) C(19) -81.1(1) yes
C(15) Fe(2) C(19) C(18) 117.0(1) yes
C(15) Fe(2) C(19) C(20) -123.9(1) yes
C(15) Fe(2) C(20) C(16) -164.6(1) yes
C(15) Fe(2) C(20) C(19) 75.0(1) yes
C(15) C(11) Fe(2) C(16) -161.0(1) yes
C(15) C(11) Fe(2) C(17) 151.0(2) yes
C(15) C(11) Fe(2) C(18) -19.3(3) yes
C(15) C(11) Fe(2) C(19) -69.7(1) yes
C(15) C(11) Fe(2) C(20) -114.9(1) yes
C(15) C(11) P(1) C(21) 28.2(2) yes
C(15) C(14) Fe(2) C(16) -176.5(2) yes
C(15) C(14) Fe(2) C(17) 164.7(1) yes
C(15) C(14) Fe(2) C(18) 126.2(1) yes
C(15) C(14) Fe(2) C(19) 86.7(1) yes
C(15) C(14) Fe(2) C(20) 66.6(2) yes
C(16) Fe(2) C(17) C(18) 120.0(2) yes
C(16) Fe(2) C(18) C(17) -37.5(1) yes
C(16) Fe(2) C(18) C(19) 81.4(1) yes
C(16) Fe(2) C(19) C(18) -81.9(1) yes
C(16) Fe(2) C(19) C(20) 37.3(1) yes
C(16) Fe(2) C(20) C(19) -120.3(2) yes
C(16) P(2) Mn(2) C(41) 136.5(1) yes
C(16) P(2) Mn(2) C(42) -157.3(2) yes
C(16) P(2) Mn(2) C(43) -146.1(1) yes
C(16) P(2) Mn(2) C(44) -176.2(1) yes
C(16) P(2) Mn(2) C(45) 147.15(9) yes
C(16) P(2) Mn(2) C(47) 44.0(1) yes
C(16) P(2) Mn(2) C(48) -50.82(9) yes
C(16) P(2) C(27) C(28) 107.2(2) yes
C(16) P(2) C(27) C(32) -70.2(2) yes
C(16) C(17) Fe(2) C(18) -120.0(2) yes
C(16) C(17) Fe(2) C(19) -82.0(1) yes
C(16) C(17) Fe(2) C(20) -38.5(1) yes
C(16) C(17) C(18) C(19) 0.0(2) yes
C(16) C(20) Fe(2) C(17) 38.7(1) yes
C(16) C(20) Fe(2) C(18) 82.5(1) yes
C(16) C(20) Fe(2) C(19) 120.3(2) yes
C(16) C(20) C(19) C(18) 0.3(2) yes
C(17) Fe(2) C(16) C(20) -117.7(2) yes
C(17) Fe(2) C(18) C(19) 118.9(2) yes
C(17) Fe(2) C(19) C(18) -37.8(1) yes
C(17) Fe(2) C(19) C(20) 81.4(1) yes
C(17) Fe(2) C(20) C(19) -81.7(1) yes
C(17) C(16) Fe(2) C(18) 37.1(1) yes
C(17) C(16) Fe(2) C(19) 80.9(1) yes
C(17) C(16) Fe(2) C(20) 117.7(2) yes
C(17) C(16) P(2) C(27) -116.0(2) yes
C(17) C(16) C(20) C(19) -0.3(2) yes
C(17) C(18) Fe(2) C(19) -118.9(2) yes
C(17) C(18) Fe(2) C(20) -81.4(1) yes
C(17) C(18) C(19) C(20) -0.2(2) yes
C(18) Fe(2) C(16) C(20) -80.6(1) yes
C(18) Fe(2) C(19) C(20) 119.1(2) yes
C(18) Fe(2) C(20) C(19) -37.9(1) yes
C(18) C(17) Fe(2) C(19) 37.9(1) yes
C(18) C(17) Fe(2) C(20) 81.4(1) yes
C(18) C(17) C(16) C(20) 0.2(2) yes
C(18) C(19) Fe(2) C(20) -119.1(2) yes
C(19) Fe(2) C(16) C(20) -36.8(1) yes
C(19) C(18) Fe(2) C(20) 37.4(1) yes
C(20) C(16) P(2) C(27) 46.2(2) yes
C(21) P(1) Mn(1) C(33) -105.6(1) yes
C(21) P(1) Mn(1) C(34) -38.7(2) yes
C(21) P(1) Mn(1) C(35) -27.5(1) yes
C(21) P(1) Mn(1) C(36) -57.45(10) yes
C(21) P(1) Mn(1) C(37) -94.30(10) yes
C(21) P(1) Mn(1) C(39) 163.66(9) yes
C(21) P(1) Mn(1) C(40) 70.40(10) yes
C(21) C(22) C(23) C(24) -0.4(4) yes
C(21) C(26) C(25) C(24) -0.2(3) yes
C(22) C(21) C(26) C(25) -1.0(3) yes
C(22) C(23) C(24) C(25) -0.9(4) yes
C(23) C(22) C(21) C(26) 1.3(3) yes
C(23) C(24) C(25) C(26) 1.2(4) yes
C(27) P(2) Mn(2) C(41) -105.7(1) yes
C(27) P(2) Mn(2) C(42) -39.5(2) yes
C(27) P(2) Mn(2) C(43) -28.2(1) yes
C(27) P(2) Mn(2) C(44) -58.4(1) yes
C(27) P(2) Mn(2) C(45) -95.04(10) yes
C(27) P(2) Mn(2) C(47) 161.8(1) yes
C(27) P(2) Mn(2) C(48) 67.00(10) yes
C(27) C(28) C(29) C(30) 0.2(4) yes
C(27) C(32) C(31) C(30) 0.0(4) yes
C(28) C(27) C(32) C(31) -0.4(3) yes
C(28) C(29) C(30) C(31) -0.6(5) yes
C(29) C(28) C(27) C(32) 0.2(4) yes
C(29) C(30) C(31) C(32) 0.5(5) yes
C(33) Mn(1) C(34) C(35) 118.1(2) yes
C(33) Mn(1) C(35) C(34) -37.5(1) yes
C(33) Mn(1) C(35) C(36) 80.5(2) yes
C(33) Mn(1) C(36) C(35) -80.5(1) yes
C(33) Mn(1) C(36) C(37) 37.4(1) yes
C(33) Mn(1) C(37) C(36) -118.0(2) yes
C(33) C(34) Mn(1) C(35) -118.1(2) yes
C(33) C(34) Mn(1) C(36) -80.6(2) yes
C(33) C(34) Mn(1) C(37) -37.7(2) yes
C(33) C(34) Mn(1) C(39) 53.4(2) yes
C(33) C(34) Mn(1) C(40) 149.0(2) yes
C(33) C(34) C(35) C(36) 0.7(3) yes
C(33) C(37) Mn(1) C(34) 37.8(1) yes
C(33) C(37) Mn(1) C(35) 80.6(1) yes
C(33) C(37) Mn(1) C(36) 118.0(2) yes
C(33) C(37) Mn(1) C(39) -75.6(1) yes
C(33) C(37) Mn(1) C(40) 55.4(3) yes
C(33) C(37) C(36) C(35) -0.5(2) yes
C(34) Mn(1) C(33) C(37) -117.7(2) yes
C(34) Mn(1) C(33) C(38) 120.0(3) yes
C(34) Mn(1) C(35) C(36) 118.0(2) yes
C(34) Mn(1) C(36) C(35) -37.5(1) yes
C(34) Mn(1) C(36) C(37) 80.4(1) yes
C(34) Mn(1) C(37) C(36) -80.3(1) yes
C(34) C(33) Mn(1) C(35) 37.4(1) yes
C(34) C(33) Mn(1) C(36) 80.1(2) yes
C(34) C(33) Mn(1) C(37) 117.7(2) yes
C(34) C(33) Mn(1) C(39) -133.8(2) yes
C(34) C(33) Mn(1) C(40) -39.4(2) yes
C(34) C(33) C(37) C(36) 0.9(2) yes
C(34) C(35) Mn(1) C(36) -118.0(2) yes
C(34) C(35) Mn(1) C(37) -80.3(2) yes
C(34) C(35) Mn(1) C(39) -17.3(3) yes
C(34) C(35) Mn(1) C(40) 90.3(1) yes
C(34) C(35) C(36) C(37) -0.1(2) yes
C(35) Mn(1) C(33) C(37) -80.3(2) yes
C(35) Mn(1) C(33) C(38) 157.4(3) yes
C(35) Mn(1) C(36) C(37) 117.9(2) yes
C(35) Mn(1) C(37) C(36) -37.5(1) yes
C(35) C(34) Mn(1) C(36) 37.5(1) yes
C(35) C(34) Mn(1) C(37) 80.5(2) yes
C(35) C(34) Mn(1) C(39) 171.5(1) yes
C(35) C(34) Mn(1) C(40) -92.9(2) yes
C(35) C(34) C(33) C(37) -1.0(2) yes
C(35) C(34) C(33) C(38) 175.5(2) yes
C(35) C(36) Mn(1) C(37) -117.9(2) yes
C(35) C(36) Mn(1) C(39) -138.4(2) yes
C(35) C(36) Mn(1) C(40) 36.6(2) yes
C(36) Mn(1) C(33) C(37) -37.6(1) yes
C(36) Mn(1) C(33) C(38) -159.9(3) yes
C(36) C(35) Mn(1) C(37) 37.7(1) yes
C(36) C(35) Mn(1) C(39) 100.6(2) yes
C(36) C(35) Mn(1) C(40) -151.7(1) yes
C(36) C(37) Mn(1) C(39) 166.4(1) yes
C(36) C(37) Mn(1) C(40) -62.6(3) yes
C(36) C(37) C(33) C(38) -175.5(2) yes
C(37) Mn(1) C(33) C(38) -122.4(3) yes
C(37) C(33) Mn(1) C(39) 108.5(1) yes
C(37) C(33) Mn(1) C(40) -157.1(1) yes
C(37) C(36) Mn(1) C(39) -20.5(2) yes
C(37) C(36) Mn(1) C(40) 154.5(1) yes
C(38) C(33) Mn(1) C(39) -13.8(3) yes
C(38) C(33) Mn(1) C(40) 80.6(3) yes
C(41) Mn(2) C(42) C(43) 117.5(2) yes
C(41) Mn(2) C(43) C(42) -37.3(1) yes
C(41) Mn(2) C(43) C(44) 80.4(2) yes
C(41) Mn(2) C(44) C(43) -80.3(2) yes
C(41) Mn(2) C(44) C(45) 37.5(1) yes
C(41) Mn(2) C(45) C(44) -117.8(2) yes
C(41) C(42) Mn(2) C(43) -117.5(2) yes
C(41) C(42) Mn(2) C(44) -80.0(2) yes
C(41) C(42) Mn(2) C(45) -37.1(1) yes
C(41) C(42) Mn(2) C(47) 55.7(2) yes
C(41) C(42) Mn(2) C(48) 153.4(1) yes
C(41) C(42) C(43) C(44) 1.0(3) yes
C(41) C(45) Mn(2) C(42) 36.8(1) yes
C(41) C(45) Mn(2) C(43) 80.2(2) yes
C(41) C(45) Mn(2) C(44) 117.8(2) yes
C(41) C(45) Mn(2) C(47) -73.6(1) yes
C(41) C(45) Mn(2) C(48) 65.4(3) yes
C(41) C(45) C(44) C(43) 0.1(3) yes
C(42) Mn(2) C(41) C(45) -118.7(2) yes
C(42) Mn(2) C(41) C(46) 121.4(3) yes
C(42) Mn(2) C(43) C(44) 117.7(2) yes
C(42) Mn(2) C(44) C(43) -38.0(1) yes
C(42) Mn(2) C(44) C(45) 79.8(1) yes
C(42) Mn(2) C(45) C(44) -81.0(2) yes
C(42) C(41) Mn(2) C(43) 38.2(2) yes
C(42) C(41) Mn(2) C(44) 81.1(2) yes
C(42) C(41) Mn(2) C(45) 118.7(2) yes
C(42) C(41) Mn(2) C(47) -130.8(1) yes
C(42) C(41) Mn(2) C(48) -34.9(2) yes
C(42) C(41) C(45) C(44) 0.5(2) yes
C(42) C(43) Mn(2) C(44) -117.7(2) yes
C(42) C(43) Mn(2) C(45) -80.0(2) yes
C(42) C(43) Mn(2) C(47) -13.4(3) yes
C(42) C(43) Mn(2) C(48) 94.4(2) yes
C(42) C(43) C(44) C(45) -0.7(3) yes
C(43) Mn(2) C(41) C(45) -80.5(2) yes
C(43) Mn(2) C(41) C(46) 159.7(2) yes
C(43) Mn(2) C(44) C(45) 117.8(2) yes
C(43) Mn(2) C(45) C(44) -37.6(1) yes
C(43) C(42) Mn(2) C(44) 37.5(2) yes
C(43) C(42) Mn(2) C(45) 80.3(2) yes
C(43) C(42) Mn(2) C(47) 173.2(2) yes
C(43) C(42) Mn(2) C(48) -89.1(2) yes
C(43) C(42) C(41) C(45) -0.9(2) yes
C(43) C(42) C(41) C(46) 174.8(2) yes
C(43) C(44) Mn(2) C(45) -117.8(2) yes
C(43) C(44) Mn(2) C(47) -135.3(2) yes
C(43) C(44) Mn(2) C(48) 40.5(2) yes
C(44) Mn(2) C(41) C(45) -37.7(2) yes
C(44) Mn(2) C(41) C(46) -157.5(2) yes
C(44) C(43) Mn(2) C(45) 37.7(1) yes
C(44) C(43) Mn(2) C(47) 104.3(3) yes
C(44) C(43) Mn(2) C(48) -147.9(2) yes
C(44) C(45) Mn(2) C(47) 168.5(1) yes
C(44) C(45) Mn(2) C(48) -52.4(3) yes
C(44) C(45) C(41) C(46) -175.3(2) yes
C(45) Mn(2) C(41) C(46) -119.8(3) yes
C(45) C(41) Mn(2) C(47) 110.4(1) yes
C(45) C(41) Mn(2) C(48) -153.6(1) yes
C(45) C(44) Mn(2) C(47) -17.5(2) yes
C(45) C(44) Mn(2) C(48) 158.3(1) yes
C(46) C(41) Mn(2) C(47) -9.4(2) yes
C(46) C(41) Mn(2) C(48) 86.6(2) yes
C(46) C(41) Mn(2) C(48) 86.6(2) yes
