#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/62/1516277.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_1516277
loop_
_publ_author_name
'Heinl, Sebastian'
'Scheer, Manfred'
_publ_section_title
;
 Activation of group 15 based cage compounds by [CpBIGFe(CO)2] radicals
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              3221
_journal_paper_doi               10.1039/c4sc01213e
_journal_volume                  5
_journal_year                    2014
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C114 H130 Fe2 O4 P4, 2(C H2 Cl2)'
_chemical_formula_sum            'C116 H134 Cl4 Fe2 O4 P4'
_chemical_formula_weight         1969.61
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 104.041(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5044(2)
_cell_length_b                   23.0305(2)
_cell_length_c                   28.6494(3)
_cell_measurement_reflns_used    38957
_cell_measurement_temperature    123.0(1)
_cell_measurement_theta_max      76.0550
_cell_measurement_theta_min      3.1775
_cell_volume                     10564.4(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      123.(1)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            60294
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        76.24
_diffrn_reflns_theta_max         76.24
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    4.097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47343
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Bars
_exptl_crystal_F_000             4168
_exptl_crystal_size_max          0.4717
_exptl_crystal_size_mid          0.2226
_exptl_crystal_size_min          0.0923
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         10951
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0641P)²+11.5859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                10412
_reflns_number_total             10951
_reflns_threshold_expression     >2σ(i)
_cod_data_source_file            c4sc01213e2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1516277--1516281.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1516277
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe Uani 0.45784(2) 0.11416(1) 0.62028(1) 1.000 0.0177(1) . .
P1 P Uani 0.48347(3) 0.08258(2) 0.70015(1) 1.000 0.0225(1) . .
P2 P Uani 0.43320(3) 0.14136(2) 0.74721(1) 1.000 0.0275(1) . .
O1 O Uani 0.30414(9) 0.17085(7) 0.62845(5) 1.000 0.0366(4) . .
O2 O Uani 0.54853(9) 0.22104(6) 0.65140(5) 1.000 0.0346(4) . .
C1 C Uani 0.36420(11) 0.14738(8) 0.62607(6) 1.000 0.0251(5) . .
C2 C Uani 0.51429(11) 0.17822(8) 0.64012(6) 1.000 0.0243(5) . .
C3 C Uani 0.54661(10) 0.07027(7) 0.59021(5) 1.000 0.0199(4) . .
C4 C Uani 0.49586(10) 0.10821(7) 0.55443(5) 1.000 0.0194(4) . .
C5 C Uani 0.41110(10) 0.09018(7) 0.54694(5) 1.000 0.0188(4) . .
C6 C Uani 0.40853(10) 0.04021(7) 0.57741(5) 1.000 0.0190(4) . .
C7 C Uani 0.49287(10) 0.02671(7) 0.60224(5) 1.000 0.0194(4) . .
C8 C Uani 0.63915(10) 0.07199(7) 0.60579(6) 1.000 0.0216(5) . .
C9 C Uani 0.68184(11) 0.07507(8) 0.65414(6) 1.000 0.0264(5) . .
C10 C Uani 0.76864(12) 0.07342(9) 0.66716(7) 1.000 0.0321(5) . .
C11 C Uani 0.81502(12) 0.06916(9) 0.63298(8) 1.000 0.0320(6) . .
C12 C Uani 0.77235(12) 0.06652(8) 0.58450(7) 1.000 0.0302(5) . .
C13 C Uani 0.68594(11) 0.06810(8) 0.57118(6) 1.000 0.0258(5) . .
C14 C Uani 0.52877(10) 0.15138(7) 0.52516(6) 1.000 0.0206(4) . .
C15 C Uani 0.58924(12) 0.19284(8) 0.54434(6) 1.000 0.0263(5) . .
C16 C Uani 0.62120(12) 0.22904(8) 0.51437(6) 1.000 0.0293(5) . .
C17 C Uani 0.59462(12) 0.22541(8) 0.46439(6) 1.000 0.0258(5) . .
C18 C Uani 0.53513(12) 0.18309(8) 0.44549(6) 1.000 0.0259(5) . .
C19 C Uani 0.50250(11) 0.14702(8) 0.47504(6) 1.000 0.0230(4) . .
C20 C Uani 0.33965(11) 0.11380(7) 0.50994(6) 1.000 0.0201(4) . .
C21 C Uani 0.32770(11) 0.17309(8) 0.50166(6) 1.000 0.0244(4) . .
C22 C Uani 0.26406(12) 0.19331(8) 0.46385(6) 1.000 0.0269(5) . .
C23 C Uani 0.20983(11) 0.15522(8) 0.43383(6) 1.000 0.0258(5) . .
C24 C Uani 0.22235(12) 0.09597(9) 0.44207(6) 1.000 0.0289(5) . .
C25 C Uani 0.28608(11) 0.07540(8) 0.47933(6) 1.000 0.0252(5) . .
C26 C Uani 0.33320(10) 0.00408(7) 0.57535(5) 1.000 0.0214(4) . .
C27 C Uani 0.26134(12) 0.02550(9) 0.58620(7) 1.000 0.0322(6) . .
C28 C Uani 0.19061(13) -0.00915(10) 0.58099(8) 1.000 0.0387(7) . .
C29 C Uani 0.18873(13) -0.06584(9) 0.56443(7) 1.000 0.0340(6) . .
C30 C Uani 0.26032(13) -0.08694(8) 0.55280(7) 1.000 0.0310(5) . .
C31 C Uani 0.33179(11) -0.05292(8) 0.55871(6) 1.000 0.0250(5) . .
C32 C Uani 0.52038(11) -0.02652(7) 0.63077(6) 1.000 0.0213(4) . .
C33 C Uani 0.47361(11) -0.05198(8) 0.65981(6) 1.000 0.0241(4) . .
C34 C Uani 0.49921(13) -0.10401(8) 0.68373(6) 1.000 0.0289(5) . .
C35 C Uani 0.57175(13) -0.13224(8) 0.67940(7) 1.000 0.0322(5) . .
C36 C Uani 0.61753(12) -0.10714(8) 0.64975(7) 1.000 0.0317(5) . .
C37 C Uani 0.59327(11) -0.05519(8) 0.62595(6) 1.000 0.0259(5) . .
C38 C Uani 0.90905(13) 0.06630(11) 0.64849(9) 1.000 0.0458(7) . .
C39 C Uani 0.94111(15) 0.00408(12) 0.66333(11) 1.000 0.0540(8) . .
C40 C Uani 1.03477(16) 0.00150(14) 0.68258(13) 1.000 0.0645(10) . .
C41 C Uani 1.0651(2) -0.05968(17) 0.69545(18) 1.000 0.0886(16) . .
C42 C Uani 0.62829(13) 0.26548(8) 0.43194(7) 1.000 0.0311(6) . .
C43 C Uani 0.66801(12) 0.23456(8) 0.39603(7) 1.000 0.0293(5) . .
C44 C Uani 0.69891(13) 0.27653(9) 0.36305(7) 1.000 0.0332(6) . .
C45 C Uani 0.74502(16) 0.24672(12) 0.33033(9) 1.000 0.0471(8) . .
C46 C Uani 0.14196(12) 0.17697(9) 0.39202(6) 1.000 0.0307(5) . .
C47 C Uani 0.17079(11) 0.17764(8) 0.34535(6) 1.000 0.0268(5) . .
C48 C Uani 0.10423(11) 0.19723(9) 0.30138(6) 1.000 0.0301(5) . .
C49 C Uani 0.13757(13) 0.19973(10) 0.25657(7) 1.000 0.0368(6) . .
C50 C Uani 0.11104(16) -0.10277(12) 0.55945(10) 1.000 0.0481(8) . .
C51 C Uani 0.05593(14) -0.10583(11) 0.50912(10) 1.000 0.0448(7) . .
C52 C Uani -0.02498(16) -0.13985(14) 0.50666(13) 1.000 0.0629(10) . .
C53 C Uani -0.07810(19) -0.14775(17) 0.45632(16) 1.000 0.0855(13) . .
C54 C Uani 0.60035(15) -0.18883(9) 0.70518(8) 1.000 0.0428(7) . .
C55A C Uani 0.5698(8) -0.2416(4) 0.6765(4) 0.500 0.102(4) . .
C55B C Uani 0.5943(4) -0.2407(3) 0.6721(3) 0.500 0.0431(18) . .
C56A C Uani 0.6127(7) -0.2953(3) 0.7051(3) 0.500 0.068(2) . .
C56B C Uani 0.6334(5) -0.3015(4) 0.6915(3) 0.500 0.071(3) . .
C57A C Uani 0.6159(6) -0.3467(3) 0.6743(4) 0.500 0.112(4) . .
C57B C Uani 0.5786(5) -0.3180(4) 0.7247(3) 0.500 0.097(3) . .
Cl1 Cl Uani 0.29469(4) -0.08452(3) 0.70635(3) 1.000 0.0553(2) . .
Cl2 Cl Uani 0.26249(4) 0.03917(3) 0.71335(2) 1.000 0.0538(2) . .
C58 C Uani 0.32185(16) -0.02066(11) 0.74061(8) 1.000 0.0474(7) . .
H9 H Uiso 0.65210 0.07820 0.67780 1.000 0.0320 calc R
H10 H Uiso 0.79620 0.07520 0.69960 1.000 0.0390 calc R
H12 H Uiso 0.80230 0.06370 0.56100 1.000 0.0360 calc R
H13 H Uiso 0.65860 0.06660 0.53880 1.000 0.0310 calc R
H15 H Uiso 0.60840 0.19630 0.57750 1.000 0.0320 calc R
H16 H Uiso 0.66140 0.25640 0.52800 1.000 0.0350 calc R
H18 H Uiso 0.51700 0.17900 0.41230 1.000 0.0310 calc R
H19 H Uiso 0.46250 0.11950 0.46140 1.000 0.0280 calc R
H21 H Uiso 0.36250 0.19950 0.52150 1.000 0.0290 calc R
H22 H Uiso 0.25770 0.23310 0.45860 1.000 0.0320 calc R
H24 H Uiso 0.18730 0.06970 0.42220 1.000 0.0350 calc R
H25 H Uiso 0.29330 0.03560 0.48400 1.000 0.0300 calc R
H27 H Uiso 0.26040 0.06350 0.59710 1.000 0.0390 calc R
H28 H Uiso 0.14340 0.00610 0.58880 1.000 0.0460 calc R
H30 H Uiso 0.26040 -0.12450 0.54080 1.000 0.0370 calc R
H31 H Uiso 0.37930 -0.06840 0.55150 1.000 0.0300 calc R
H33 H Uiso 0.42490 -0.03410 0.66330 1.000 0.0290 calc R
H34 H Uiso 0.46720 -0.12020 0.70300 1.000 0.0350 calc R
H36 H Uiso 0.66550 -0.12560 0.64580 1.000 0.0380 calc R
H37 H Uiso 0.62540 -0.03920 0.60670 1.000 0.0310 calc R
H38A H Uiso 0.92870 0.09240 0.67550 1.000 0.0550 calc R
H38B H Uiso 0.93220 0.07940 0.62220 1.000 0.0550 calc R
H39A H Uiso 0.91450 -0.01020 0.68780 1.000 0.0650 calc R
H39B H Uiso 0.92510 -0.02130 0.63560 1.000 0.0650 calc R
H40A H Uiso 1.06160 0.01670 0.65850 1.000 0.0770 calc R
H40B H Uiso 1.05080 0.02590 0.71090 1.000 0.0770 calc R
H41A H Uiso 1.12460 -0.05950 0.70780 1.000 0.1330 calc R
H41B H Uiso 1.05080 -0.08370 0.66730 1.000 0.1330 calc R
H41C H Uiso 1.03910 -0.07480 0.71950 1.000 0.1330 calc R
H42A H Uiso 0.66960 0.29090 0.45170 1.000 0.0370 calc R
H42B H Uiso 0.58300 0.28970 0.41430 1.000 0.0370 calc R
H43A H Uiso 0.71460 0.21140 0.41350 1.000 0.0350 calc R
H43B H Uiso 0.62740 0.20840 0.37660 1.000 0.0350 calc R
H44A H Uiso 0.65150 0.29730 0.34360 1.000 0.0400 calc R
H44B H Uiso 0.73570 0.30480 0.38260 1.000 0.0400 calc R
H45A H Uiso 0.76330 0.27510 0.31060 1.000 0.0710 calc R
H45B H Uiso 0.70850 0.21940 0.31020 1.000 0.0710 calc R
H45C H Uiso 0.79260 0.22660 0.34940 1.000 0.0710 calc R
H46A H Uiso 0.12590 0.21590 0.39900 1.000 0.0370 calc R
H46B H Uiso 0.09330 0.15220 0.38810 1.000 0.0370 calc R
H47A H Uiso 0.18910 0.13890 0.33940 1.000 0.0320 calc R
H47B H Uiso 0.21860 0.20330 0.34940 1.000 0.0320 calc R
H48A H Uiso 0.05740 0.17050 0.29600 1.000 0.0360 calc R
H48B H Uiso 0.08410 0.23540 0.30750 1.000 0.0360 calc R
H49A H Uiso 0.09400 0.21220 0.22980 1.000 0.0550 calc R
H49B H Uiso 0.15670 0.16190 0.25010 1.000 0.0550 calc R
H49C H Uiso 0.18320 0.22670 0.26150 1.000 0.0550 calc R
H50A H Uiso 0.12790 -0.14190 0.57020 1.000 0.0580 calc R
H50B H Uiso 0.07860 -0.08740 0.58070 1.000 0.0580 calc R
H51A H Uiso 0.08660 -0.12420 0.48820 1.000 0.0540 calc R
H51B H Uiso 0.04190 -0.06670 0.49730 1.000 0.0540 calc R
H52A H Uiso -0.01080 -0.17780 0.52100 1.000 0.0760 calc R
H52B H Uiso -0.05750 -0.11970 0.52560 1.000 0.0760 calc R
H53A H Uiso -0.12740 -0.16930 0.45740 1.000 0.1280 calc R
H53B H Uiso -0.04700 -0.16850 0.43740 1.000 0.1280 calc R
H53C H Uiso -0.09380 -0.11040 0.44210 1.000 0.1280 calc R
H54A H Uiso 0.66090 -0.18950 0.71400 0.500 0.0510 calc .
H54B H Uiso 0.58140 -0.19000 0.73470 0.500 0.0510 calc .
H54C H Uiso 0.56650 -0.19690 0.72780 0.500 0.0510 . .
H54D H Uiso 0.65780 -0.18470 0.72340 0.500 0.0510 . .
H55A H Uiso 0.58360 -0.23960 0.64550 0.500 0.1220 calc .
H55B H Uiso 0.50960 -0.24470 0.67110 0.500 0.1220 calc .
H55C H Uiso 0.61950 -0.22940 0.64620 0.500 0.0510 calc .
H55D H Uiso 0.53550 -0.24710 0.65780 0.500 0.0510 calc .
H56A H Uiso 0.66910 -0.28480 0.72190 0.500 0.0810 calc .
H56B H Uiso 0.58260 -0.30560 0.72910 0.500 0.0810 calc .
H56C H Uiso 0.62900 -0.32930 0.66570 0.500 0.0850 calc .
H56D H Uiso 0.69140 -0.29770 0.70890 0.500 0.0850 calc .
H57A H Uiso 0.64060 -0.37880 0.69410 0.500 0.1670 calc .
H57B H Uiso 0.64890 -0.33770 0.65190 0.500 0.1670 calc .
H57C H Uiso 0.56030 -0.35680 0.65700 0.500 0.1670 calc .
H57D H Uiso 0.59770 -0.35410 0.74030 0.500 0.1450 calc .
H57E H Uiso 0.52200 -0.32220 0.70630 0.500 0.1450 calc .
H57F H Uiso 0.58140 -0.28820 0.74840 0.500 0.1450 calc .
H58A H Uiso 0.31280 -0.02650 0.77250 1.000 0.0570 calc R
H58B H Uiso 0.38070 -0.01260 0.74410 1.000 0.0570 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Fe1 C1 89.86(6) . . yes
P1 Fe1 C2 89.36(6) . . yes
P1 Fe1 C3 105.64(4) . . yes
P1 Fe1 C4 145.41(5) . . yes
P1 Fe1 C5 145.21(5) . . yes
P1 Fe1 C6 105.49(4) . . yes
P1 Fe1 C7 87.11(4) . . yes
C1 Fe1 C2 90.75(9) . . yes
C1 Fe1 C3 161.34(7) . . yes
C1 Fe1 C4 124.22(7) . . yes
C1 Fe1 C5 95.11(7) . . yes
C1 Fe1 C6 100.29(7) . . yes
C1 Fe1 C7 134.95(8) . . yes
C2 Fe1 C3 99.57(8) . . yes
C2 Fe1 C4 95.34(7) . . yes
C2 Fe1 C5 124.88(7) . . yes
C2 Fe1 C6 161.36(7) . . yes
C2 Fe1 C7 134.09(8) . . yes
C3 Fe1 C4 39.78(6) . . yes
C3 Fe1 C5 66.23(6) . . yes
C3 Fe1 C6 65.98(6) . . yes
C3 Fe1 C7 38.79(6) . . yes
C4 Fe1 C5 39.07(6) . . yes
C4 Fe1 C6 66.04(6) . . yes
C4 Fe1 C7 65.24(6) . . yes
C5 Fe1 C6 39.74(6) . . yes
C5 Fe1 C7 65.28(6) . . yes
C6 Fe1 C7 38.67(6) . . yes
Fe1 P1 P2 113.63(2) . . yes
Fe1 P1 P2 114.04(2) . 2_656 yes
P2 P1 P2 58.51(2) . 2_656 yes
P1 P2 P1 77.28(2) . 2_656 yes
P1 P2 P2 61.32(2) . 2_656 yes
P1 P2 P2 60.17(2) 2_656 2_656 yes
Fe1 C1 O1 176.90(17) . . yes
Fe1 C2 O2 177.00(16) . . yes
Fe1 C3 C4 70.32(9) . . yes
Fe1 C3 C7 73.04(9) . . yes
Fe1 C3 C8 128.70(11) . . yes
C4 C3 C7 107.85(14) . . no
C4 C3 C8 124.94(14) . . no
C7 C3 C8 126.67(14) . . no
Fe1 C4 C3 69.91(8) . . yes
Fe1 C4 C5 70.31(8) . . yes
Fe1 C4 C14 133.06(11) . . yes
C3 C4 C5 107.99(14) . . no
C3 C4 C14 125.11(15) . . no
C5 C4 C14 126.16(14) . . no
Fe1 C5 C4 70.62(8) . . yes
Fe1 C5 C6 70.63(8) . . yes
Fe1 C5 C20 130.16(12) . . yes
C4 C5 C6 108.15(13) . . no
C4 C5 C20 125.56(14) . . no
C6 C5 C20 125.88(15) . . no
Fe1 C6 C5 69.63(9) . . yes
Fe1 C6 C7 72.55(9) . . yes
Fe1 C6 C26 131.78(11) . . yes
C5 C6 C7 107.67(14) . . no
C5 C6 C26 124.52(14) . . no
C7 C6 C26 126.88(14) . . no
Fe1 C7 C3 68.17(9) . . yes
Fe1 C7 C6 68.79(9) . . yes
Fe1 C7 C32 133.87(11) . . yes
C3 C7 C6 108.13(13) . . no
C3 C7 C32 125.88(15) . . no
C6 C7 C32 125.66(15) . . no
C3 C8 C9 122.34(15) . . no
C3 C8 C13 119.32(15) . . no
C9 C8 C13 118.30(16) . . no
C8 C9 C10 120.28(17) . . no
C9 C10 C11 121.50(18) . . no
C10 C11 C12 118.29(19) . . no
C10 C11 C38 120.0(2) . . no
C12 C11 C38 121.67(19) . . no
C11 C12 C13 120.64(18) . . no
C8 C13 C12 120.99(16) . . no
C4 C14 C15 124.10(15) . . no
C4 C14 C19 117.81(15) . . no
C15 C14 C19 117.88(16) . . no
C14 C15 C16 120.68(16) . . no
C15 C16 C17 121.77(17) . . no
C16 C17 C18 117.16(17) . . no
C16 C17 C42 121.67(17) . . no
C18 C17 C42 121.17(15) . . no
C17 C18 C19 121.52(16) . . no
C14 C19 C18 120.97(16) . . no
C5 C20 C21 122.44(15) . . no
C5 C20 C25 119.19(15) . . no
C21 C20 C25 118.14(16) . . no
C20 C21 C22 120.62(16) . . no
C21 C22 C23 121.35(17) . . no
C22 C23 C24 117.81(16) . . no
C22 C23 C46 121.48(17) . . no
C24 C23 C46 120.65(16) . . no
C23 C24 C25 121.26(17) . . no
C20 C25 C24 120.82(17) . . no
C6 C26 C27 123.00(15) . . no
C6 C26 C31 119.03(15) . . no
C27 C26 C31 117.83(16) . . no
C26 C27 C28 120.82(19) . . no
C27 C28 C29 121.7(2) . . no
C28 C29 C30 117.46(19) . . no
C28 C29 C50 120.6(2) . . no
C30 C29 C50 121.98(19) . . no
C29 C30 C31 121.22(18) . . no
C26 C31 C30 120.98(17) . . no
C7 C32 C33 122.49(16) . . no
C7 C32 C37 119.24(15) . . no
C33 C32 C37 118.11(16) . . no
C32 C33 C34 120.61(17) . . no
C33 C34 C35 121.43(18) . . no
C34 C35 C36 117.75(17) . . no
C34 C35 C54 122.02(19) . . no
C36 C35 C54 120.22(19) . . no
C35 C36 C37 121.56(18) . . no
C32 C37 C36 120.52(17) . . no
C11 C38 C39 112.3(2) . . no
C38 C39 C40 112.8(2) . . no
C39 C40 C41 112.0(3) . . no
C17 C42 C43 114.41(15) . . no
C42 C43 C44 112.69(16) . . no
C43 C44 C45 113.07(18) . . no
C23 C46 C47 111.66(16) . . no
C46 C47 C48 114.33(15) . . no
C47 C48 C49 111.97(16) . . no
C29 C50 C51 114.6(2) . . no
C50 C51 C52 112.6(2) . . no
C51 C52 C53 113.8(3) . . no
C35 C54 C55A 114.2(4) . . no
C35 C54 C55B 114.1(3) . . no
C54 C55A C55B 84.9(16) . . no
C54 C55A C56A 108.0(8) . . no
C54 C55A C56B 114.4(8) . . no
C55B C55A C56A 81.9(17) . . no
C55B C55A C56B 64.8(15) . . no
C54 C55B C55A 77.8(16) . . no
C54 C55B C56A 106.5(6) . . no
C54 C55B C56B 121.2(6) . . no
C55A C55B C56A 81.4(16) . . no
C55A C55B C56B 100.2(16) . . no
C55A C56A C56B 96.1(13) . . no
C55A C56A C57A 113.5(8) . . no
C55A C56A C57B 116.9(11) . . no
C55B C56A C56B 81.6(12) . . no
C55B C56A C57A 108.2(7) . . no
C55B C56A C57B 133.6(11) . . no
C56B C56A C57A 46.4(11) . . no
C56B C56A C57B 135.5(14) . . no
C57A C56A C57B 91.3(8) . . no
C55A C56B C56A 63.8(12) . . no
C55A C56B C57A 122.7(9) . . no
C55A C56B C57B 86.4(7) . . no
C55B C56B C56A 76.6(12) . . no
C55B C56B C57A 127.4(9) . . no
C55B C56B C57B 100.8(7) . . no
C56A C56B C57A 111.8(15) . . no
C57A C56B C57B 85.2(8) . . no
C8 C9 H9 120.00 . . no
C10 C9 H9 120.00 . . no
C9 C10 H10 119.00 . . no
C11 C10 H10 119.00 . . no
C11 C12 H12 120.00 . . no
C13 C12 H12 120.00 . . no
C8 C13 H13 119.00 . . no
C12 C13 H13 120.00 . . no
C14 C15 H15 120.00 . . no
C16 C15 H15 120.00 . . no
C15 C16 H16 119.00 . . no
C17 C16 H16 119.00 . . no
C17 C18 H18 119.00 . . no
C19 C18 H18 119.00 . . no
C14 C19 H19 119.00 . . no
C18 C19 H19 120.00 . . no
C20 C21 H21 120.00 . . no
C22 C21 H21 120.00 . . no
C21 C22 H22 119.00 . . no
C23 C22 H22 119.00 . . no
C23 C24 H24 119.00 . . no
C25 C24 H24 119.00 . . no
C20 C25 H25 120.00 . . no
C24 C25 H25 120.00 . . no
C26 C27 H27 120.00 . . no
C28 C27 H27 120.00 . . no
C27 C28 H28 119.00 . . no
C29 C28 H28 119.00 . . no
C29 C30 H30 119.00 . . no
C31 C30 H30 119.00 . . no
C26 C31 H31 119.00 . . no
C30 C31 H31 120.00 . . no
C32 C33 H33 120.00 . . no
C34 C33 H33 120.00 . . no
C33 C34 H34 119.00 . . no
C35 C34 H34 119.00 . . no
C35 C36 H36 119.00 . . no
C37 C36 H36 119.00 . . no
C32 C37 H37 120.00 . . no
C36 C37 H37 120.00 . . no
C11 C38 H38A 109.00 . . no
C11 C38 H38B 109.00 . . no
C39 C38 H38A 109.00 . . no
C39 C38 H38B 109.00 . . no
H38A C38 H38B 108.00 . . no
C38 C39 H39A 109.00 . . no
C38 C39 H39B 109.00 . . no
C40 C39 H39A 109.00 . . no
C40 C39 H39B 109.00 . . no
H39A C39 H39B 108.00 . . no
C39 C40 H40A 109.00 . . no
C39 C40 H40B 109.00 . . no
C41 C40 H40A 109.00 . . no
C41 C40 H40B 109.00 . . no
H40A C40 H40B 108.00 . . no
C40 C41 H41A 110.00 . . no
C40 C41 H41B 109.00 . . no
C40 C41 H41C 109.00 . . no
H41A C41 H41B 109.00 . . no
H41A C41 H41C 109.00 . . no
H41B C41 H41C 109.00 . . no
C17 C42 H42A 109.00 . . no
C17 C42 H42B 109.00 . . no
C43 C42 H42A 109.00 . . no
C43 C42 H42B 109.00 . . no
H42A C42 H42B 107.00 . . no
C42 C43 H43A 109.00 . . no
C42 C43 H43B 109.00 . . no
C44 C43 H43A 109.00 . . no
C44 C43 H43B 109.00 . . no
H43A C43 H43B 108.00 . . no
C43 C44 H44A 109.00 . . no
C43 C44 H44B 109.00 . . no
C45 C44 H44A 109.00 . . no
C45 C44 H44B 109.00 . . no
H44A C44 H44B 108.00 . . no
C44 C45 H45A 110.00 . . no
C44 C45 H45B 109.00 . . no
C44 C45 H45C 109.00 . . no
H45A C45 H45B 109.00 . . no
H45A C45 H45C 109.00 . . no
H45B C45 H45C 109.00 . . no
C23 C46 H46A 109.00 . . no
C23 C46 H46B 109.00 . . no
C47 C46 H46A 109.00 . . no
C47 C46 H46B 109.00 . . no
H46A C46 H46B 108.00 . . no
C46 C47 H47A 109.00 . . no
C46 C47 H47B 109.00 . . no
C48 C47 H47A 109.00 . . no
C48 C47 H47B 109.00 . . no
H47A C47 H47B 108.00 . . no
C47 C48 H48A 109.00 . . no
C47 C48 H48B 109.00 . . no
C49 C48 H48A 109.00 . . no
C49 C48 H48B 109.00 . . no
H48A C48 H48B 108.00 . . no
C48 C49 H49A 109.00 . . no
C48 C49 H49B 109.00 . . no
C48 C49 H49C 109.00 . . no
H49A C49 H49B 110.00 . . no
H49A C49 H49C 109.00 . . no
H49B C49 H49C 109.00 . . no
C29 C50 H50A 109.00 . . no
C29 C50 H50B 109.00 . . no
C51 C50 H50A 109.00 . . no
C51 C50 H50B 109.00 . . no
H50A C50 H50B 107.00 . . no
C50 C51 H51A 109.00 . . no
C50 C51 H51B 109.00 . . no
C52 C51 H51A 109.00 . . no
C52 C51 H51B 109.00 . . no
H51A C51 H51B 108.00 . . no
C51 C52 H52A 109.00 . . no
C51 C52 H52B 109.00 . . no
C53 C52 H52A 109.00 . . no
C53 C52 H52B 109.00 . . no
H52A C52 H52B 108.00 . . no
C52 C53 H53A 109.00 . . no
C52 C53 H53B 110.00 . . no
C52 C53 H53C 109.00 . . no
H53A C53 H53B 110.00 . . no
H53A C53 H53C 109.00 . . no
H53B C53 H53C 109.00 . . no
C35 C54 H54A 109.00 . . no
C35 C54 H54B 109.00 . . no
C35 C54 H54C 109.00 . . no
C35 C54 H54D 109.00 . . no
C55A C54 H54A 109.00 . . no
C55A C54 H54B 109.00 . . no
C55A C54 H54C 92.00 . . no
C55A C54 H54D 122.00 . . no
C55B C54 H54A 93.00 . . no
C55B C54 H54B 123.00 . . no
C55B C54 H54C 108.00 . . no
C55B C54 H54D 109.00 . . no
H54A C54 H54B 108.00 . . no
H54A C54 H54C 123.00 . . no
H54B C54 H54D 91.00 . . no
H54C C54 H54D 108.00 . . no
C54 C55A H55A 110.00 . . no
C54 C55A H55B 110.00 . . no
C54 C55A H55C 90.00 . . no
C54 C55A H55D 133.00 . . no
C55B C55A H55A 47.00 . . no
C55B C55A H55B 155.00 . . no
C55B C55A H55D 114.00 . . no
C56A C55A H55A 110.00 . . no
C56A C55A H55B 110.00 . . no
C56A C55A H55C 103.00 . . no
C56A C55A H55D 116.00 . . no
C56B C55A H55A 90.00 . . no
C56B C55A H55B 121.00 . . no
C56B C55A H55C 84.00 . . no
C56B C55A H55D 112.00 . . no
H55A C55A H55B 108.00 . . no
H55A C55A H55D 68.00 . . no
H55B C55A H55C 132.00 . . no
H55C C55A H55D 93.00 . . no
C54 C55B H55A 126.00 . . no
C54 C55B H55B 89.00 . . no
C54 C55B H55C 107.00 . . no
C54 C55B H55D 107.00 . . no
C55A C55B H55A 106.00 . . no
C55A C55B H55C 143.00 . . no
C56A C55B H55A 128.00 . . no
C56A C55B H55B 90.00 . . no
C56A C55B H55C 129.00 . . no
C56A C55B H55D 99.00 . . no
C56B C55B H55A 112.00 . . no
C56B C55B H55B 106.00 . . no
C56B C55B H55C 107.00 . . no
C56B C55B H55D 107.00 . . no
H55A C55B H55B 90.00 . . no
H55A C55B H55D 67.00 . . no
H55B C55B H55C 128.00 . . no
H55C C55B H55D 107.00 . . no
C55A C56A H56A 109.00 . . no
C55A C56A H56B 109.00 . . no
C55A C56A H56D 114.00 . . no
C55B C56A H56A 97.00 . . no
C55B C56A H56B 125.00 . . no
C55B C56A H56D 98.00 . . no
C56B C56A H56A 76.00 . . no
C56B C56A H56B 152.00 . . no
C56B C56A H56D 47.00 . . no
C57A C56A H56A 109.00 . . no
C57A C56A H56B 109.00 . . no
C57A C56A H56D 80.00 . . no
C57B C56A H56A 116.00 . . no
C57B C56A H56D 128.00 . . no
H56A C56A H56B 108.00 . . no
H56B C56A H56D 128.00 . . no
C55A C56B H56A 96.00 . . no
C55A C56B H56C 114.00 . . no
C55A C56B H56D 121.00 . . no
C55B C56B H56A 94.00 . . no
C55B C56B H56C 112.00 . . no
C55B C56B H56D 112.00 . . no
C56A C56B H56A 69.00 . . no
C56A C56B H56C 135.00 . . no
C56A C56B H56D 107.00 . . no
C57A C56B H56A 138.00 . . no
C57A C56B H56D 114.00 . . no
C57B C56B H56A 82.00 . . no
C57B C56B H56C 112.00 . . no
C57B C56B H56D 111.00 . . no
H56A C56B H56C 147.00 . . no
H56C C56B H56D 110.00 . . no
C56A C57A H56C 76.00 . . no
C56A C57A H57A 110.00 . . no
C56A C57A H57B 109.00 . . no
C56A C57A H57C 109.00 . . no
C56B C57A H56C 56.00 . . no
C56B C57A H57A 114.00 . . no
C56B C57A H57B 88.00 . . no
C56B C57A H57C 123.00 . . no
H56C C57A H57A 133.00 . . no
H56C C57A H57C 112.00 . . no
H57A C57A H57B 109.00 . . no
H57A C57A H57C 110.00 . . no
H57B C57A H57C 109.00 . . no
C56A C57B H56B 70.00 . . no
C56A C57B H57D 122.00 . . no
C56A C57B H57E 110.00 . . no
C56A C57B H57F 95.00 . . no
C56B C57B H56B 86.00 . . no
C56B C57B H57D 109.00 . . no
C56B C57B H57E 109.00 . . no
C56B C57B H57F 109.00 . . no
H56B C57B H57D 126.00 . . no
H56B C57B H57E 113.00 . . no
H57D C57B H57E 110.00 . . no
H57D C57B H57F 110.00 . . no
H57E C57B H57F 110.00 . . no
Cl1 C58 Cl2 111.52(13) . . yes
Cl1 C58 H58A 109.00 . . no
Cl1 C58 H58B 109.00 . . no
Cl2 C58 H58A 109.00 . . no
Cl2 C58 H58B 109.00 . . no
H58A C58 H58B 108.00 . . no
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
Fe1 P1 2.3396(5) . yes
Fe1 C1 1.7680(19) . yes
Fe1 C2 1.7638(18) . yes
Fe1 C3 2.1267(16) . yes
Fe1 C4 2.1322(15) . yes
Fe1 C5 2.1281(14) . yes
Fe1 C6 2.1416(16) . yes
Fe1 C7 2.1914(16) . yes
Cl1 C58 1.765(3) . yes
Cl2 C58 1.760(3) . yes
P1 P2 2.2094(6) . yes
P1 P2 2.2344(6) 2_656 yes
P2 P2 2.1717(7) 2_656 yes
O1 C1 1.146(2) . yes
O2 C2 1.144(2) . yes
C3 C7 1.435(2) . no
C3 C4 1.449(2) . no
C3 C8 1.484(2) . no
C4 C14 1.486(2) . no
C4 C5 1.425(2) . no
C5 C6 1.451(2) . no
C5 C20 1.485(2) . no
C6 C26 1.485(2) . no
C6 C7 1.435(2) . no
C7 C32 1.482(2) . no
C8 C9 1.395(2) . no
C8 C13 1.400(2) . no
C9 C10 1.391(3) . no
C10 C11 1.385(3) . no
C11 C12 1.398(3) . no
C11 C38 1.509(3) . no
C12 C13 1.385(3) . no
C14 C19 1.399(2) . no
C14 C15 1.394(3) . no
C15 C16 1.389(3) . no
C16 C17 1.395(2) . no
C17 C18 1.396(3) . no
C17 C42 1.508(3) . no
C18 C19 1.385(3) . no
C20 C25 1.399(2) . no
C20 C21 1.392(2) . no
C21 C22 1.393(3) . no
C22 C23 1.392(3) . no
C23 C24 1.392(3) . no
C23 C46 1.513(3) . no
C24 C25 1.388(3) . no
C26 C27 1.388(3) . no
C26 C31 1.395(2) . no
C27 C28 1.392(3) . no
C28 C29 1.387(3) . no
C29 C50 1.516(3) . no
C29 C30 1.391(3) . no
C30 C31 1.392(3) . no
C32 C33 1.394(3) . no
C32 C37 1.408(3) . no
C33 C34 1.394(3) . no
C34 C35 1.394(3) . no
C35 C54 1.516(3) . no
C35 C36 1.392(3) . no
C36 C37 1.387(3) . no
C38 C39 1.551(4) . no
C39 C40 1.511(4) . no
C40 C41 1.511(5) . no
C42 C43 1.524(3) . no
C43 C44 1.524(3) . no
C44 C45 1.508(3) . no
C46 C47 1.524(2) . no
C47 C48 1.525(2) . no
C48 C49 1.516(3) . no
C50 C51 1.508(4) . no
C51 C52 1.535(4) . no
C52 C53 1.506(6) . no
C54 C55B 1.513(8) . no
C54 C55A 1.485(10) . no
C55A C56A 1.556(13) . no
C55A C55B 0.452(15) . no
C55B C56A 1.558(11) . no
C55B C56B 1.585(11) . no
C56A C57A 1.485(12) . no
C56A C56B 0.595(13) . no
C56A C57B 1.029(13) . no
C56B C57B 1.512(12) . no
C56B C57A 1.158(12) . no
C9 H9 0.9300 . no
C10 H10 0.9300 . no
C12 H12 0.9300 . no
C13 H13 0.9300 . no
C15 H15 0.9300 . no
C16 H16 0.9300 . no
C18 H18 0.9300 . no
C19 H19 0.9300 . no
C21 H21 0.9300 . no
C22 H22 0.9300 . no
C24 H24 0.9300 . no
C25 H25 0.9300 . no
C27 H27 0.9300 . no
C28 H28 0.9300 . no
C30 H30 0.9300 . no
C31 H31 0.9300 . no
C33 H33 0.9300 . no
C34 H34 0.9300 . no
C36 H36 0.9300 . no
C37 H37 0.9300 . no
C38 H38A 0.9700 . no
C38 H38B 0.9700 . no
C39 H39A 0.9700 . no
C39 H39B 0.9700 . no
C40 H40B 0.9700 . no
C40 H40A 0.9700 . no
C41 H41C 0.9600 . no
C41 H41A 0.9600 . no
C41 H41B 0.9600 . no
C42 H42B 0.9700 . no
C42 H42A 0.9700 . no
C43 H43B 0.9700 . no
C43 H43A 0.9700 . no
C44 H44A 0.9700 . no
C44 H44B 0.9700 . no
C45 H45A 0.9600 . no
C45 H45C 0.9600 . no
C45 H45B 0.9600 . no
C46 H46B 0.9700 . no
C46 H46A 0.9700 . no
C47 H47A 0.9700 . no
C47 H47B 0.9700 . no
C48 H48B 0.9700 . no
C48 H48A 0.9700 . no
C49 H49C 0.9600 . no
C49 H49A 0.9600 . no
C49 H49B 0.9600 . no
C50 H50A 0.9700 . no
C50 H50B 0.9700 . no
C51 H51B 0.9700 . no
C51 H51A 0.9700 . no
C52 H52B 0.9700 . no
C52 H52A 0.9700 . no
C53 H53C 0.9600 . no
C53 H53B 0.9600 . no
C53 H53A 0.9600 . no
C54 H54A 0.9700 . no
C54 H54D 0.9700 . no
C54 H54B 0.9700 . no
C54 H54C 0.9700 . no
C55A H55D 0.6900 . no
C55A H55A 0.9700 . no
C55A H55B 0.9700 . no
C55B H55C 0.9700 . no
C55B H55A 0.7400 . no
C55B H55D 0.9700 . no
C56A H56D 1.2800 . no
C56A H56B 0.9700 . no
C56A H56A 0.9700 . no
C56B H56A 1.0000 . no
C56B H56C 0.9700 . no
C56B H56D 0.9700 . no
C57A H56C 0.5400 . no
C57A H57C 0.9600 . no
C57A H57A 0.9600 . no
C57A H57B 0.9600 . no
C57B H56B 0.3100 . no
C57B H57F 0.9600 . no
C57B H57D 0.9600 . no
C57B H57E 0.9600 . no
C58 H58A 0.9700 . no
C58 H58B 0.9700 . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Fe1 H9 3.3300 . no
Fe1 H21 3.4900 . no
Fe1 H27 3.3700 . no
Cl1 C33 3.601(2) . no
Cl1 C34 3.616(2) . no
Cl1 C35 3.644(2) 2_656 no
Cl1 C54 3.615(2) 2_656 no
Cl2 P2 3.6183(8) . no
Cl2 C57A 3.564(9) 5_455 no
Cl1 H41A 2.8800 1_455 no
Cl1 H45B 3.1400 3_656 no
Cl1 H33 2.9600 . no
Cl1 H34 2.9900 . no
Cl1 H54D 3.0400 2_656 no
Cl2 H10 3.0000 2_656 no
Cl2 H57A 2.7200 5_455 no
P1 C32 3.3500(17) . no
P1 C33 3.2976(19) . no
P1 C1 2.9291(18) . no
P1 C2 2.9143(18) . no
P1 C3 3.5609(15) . no
P1 C6 3.5689(15) . no
P1 C7 3.1240(15) . no
P2 O2 3.3870(15) 2_656 no
P2 Cl2 3.6183(8) . no
P1 H33 2.9600 . no
P1 H9 3.0100 . no
P2 H9 3.1900 2_656 no
O2 C15 3.359(2) . no
O2 C45 3.401(3) 7_656 no
O2 P2 3.3870(15) 2_656 no
O1 H57B 2.8100 5_455 no
O1 H27 2.6700 . no
O2 H48B 2.9000 7_556 no
O2 H15 2.6100 . no
O2 H49A 2.6700 8_555 no
O2 H45C 2.8900 7_656 no
C1 P2 3.3827(17) . no
C1 P1 2.9291(18) . no
C1 C20 3.343(2) . no
C1 C21 3.518(2) . no
C1 O2 3.404(2) . no
C1 C2 2.514(3) . no
C1 C4 3.451(2) . no
C1 C5 2.885(2) . no
C1 C6 3.011(2) . no
C1 C27 3.335(3) . no
C1 C26 3.592(2) . no
C2 C4 2.891(2) . no
C2 C3 2.980(2) . no
C2 P2 3.2457(17) 2_656 no
C2 P1 2.9143(18) . no
C2 O1 3.407(2) . no
C2 C1 2.514(3) . no
C2 C14 3.416(2) . no
C2 C15 3.289(2) . no
C2 C8 3.490(2) . no
C2 C9 3.593(3) . no
C2 C5 3.454(2) . no
C3 C14 2.604(2) . no
C3 P1 3.5609(15) . no
C3 C32 2.598(2) . no
C3 C6 2.324(2) . no
C3 C2 2.980(2) . no
C3 C5 2.325(2) . no
C4 C2 2.891(2) . no
C4 C1 3.451(2) . no
C4 C6 2.329(2) . no
C4 C8 2.601(2) . no
C4 C20 2.587(2) . no
C4 C7 2.331(2) . no
C5 C7 2.330(2) . no
C5 C1 2.885(2) . no
C5 C26 2.599(2) . no
C5 C3 2.325(2) . no
C5 C2 3.454(2) . no
C5 C14 2.595(2) . no
C6 C1 3.011(2) . no
C6 C20 2.614(2) . no
C6 P1 3.5689(15) . no
C6 C32 2.596(2) . no
C6 C3 2.324(2) . no
C6 C4 2.329(2) . no
C7 P1 3.1240(15) . no
C7 C5 2.330(2) . no
C7 C4 2.331(2) . no
C7 C26 2.612(2) . no
C7 C8 2.609(2) . no
C8 C15 3.290(2) . no
C8 C37 3.114(2) . no
C9 C37 3.349(3) . no
C9 C2 3.593(3) . no
C9 C32 3.487(3) . no
C11 C44 3.565(3) 7_656 no
C13 C15 3.286(3) . no
C13 C14 3.238(2) . no
C14 C21 3.261(3) . no
C14 C13 3.238(2) . no
C15 C2 3.289(2) . no
C15 C13 3.286(3) . no
C15 C8 3.290(2) . no
C15 O2 3.359(2) . no
C19 C20 3.180(3) . no
C19 C21 3.215(3) . no
C20 C27 3.457(3) . no
C20 C19 3.180(3) . no
C21 C1 3.518(2) . no
C21 C14 3.261(3) . no
C21 C19 3.215(3) . no
C22 C22 3.434(3) 7_556 no
C25 C26 3.136(2) . no
C25 C27 3.387(3) . no
C26 C33 3.189(2) . no
C26 C25 3.136(2) . no
C27 C1 3.335(3) . no
C27 C25 3.387(3) . no
C27 C20 3.457(3) . no
C31 C33 3.253(2) . no
C31 C32 3.347(3) . no
C32 C9 3.487(3) . no
C32 C31 3.347(3) . no
C33 Cl1 3.601(2) . no
C33 P1 3.2976(19) . no
C33 C31 3.253(2) . no
C33 C26 3.189(2) . no
C34 Cl1 3.616(2) . no
C35 Cl1 3.644(2) 2_656 no
C37 C8 3.114(2) . no
C37 C9 3.349(3) . no
C44 C11 3.565(3) 7_656 no
C45 O2 3.401(3) 7_656 no
C54 Cl1 3.615(2) 2_656 no
C57A Cl2 3.564(9) 5_545 no
C1 H27 2.5800 . no
C2 H15 2.6800 . no
C3 H37 2.8200 . no
C4 H13 2.9900 . no
C4 H21 3.0200 . no
C5 H19 2.8600 . no
C6 H25 2.8800 . no
C6 H33 2.9600 . no
C7 H31 3.0200 . no
C8 H15 2.9900 . no
C8 H37 2.5700 . no
C9 H37 3.0000 . no
C10 H39A 3.0300 . no
C11 H44B 3.0200 7_656 no
C12 H25 3.0900 3_656 no
C13 H25 2.9300 3_656 no
C13 H37 2.9400 . no
C14 H13 2.8500 . no
C14 H21 2.9400 . no
C16 H52A 3.1000 5_555 no
C18 H43B 2.8300 . no
C18 H31 2.9900 3_656 no
C19 H31 2.9000 3_656 no
C20 H19 2.7300 . no
C21 H22 2.9500 7_556 no
C21 H19 3.0100 . no
C22 H22 2.8900 7_556 no
C24 H47A 3.0200 . no
C26 H25 2.6400 . no
C26 H33 2.7500 . no
C30 H43A 3.0200 3_656 no
C31 H13 2.8500 3_656 no
C31 H25 2.9100 . no
C31 H33 3.0500 . no
C32 H31 2.9900 . no
C35 H18 2.8900 3_656 no
C36 H58A 2.9100 2_656 no
C36 H18 2.9900 3_656 no
C36 H55C 2.8200 . no
C36 H55A 3.1000 . no
C37 H58A 3.0200 2_656 no
C37 H19 2.8600 3_656 no
C38 H57C 3.0200 5_555 no
C41 H49B 3.0200 4_655 no
C43 H18 2.9400 . no
C47 H36 2.9100 3_656 no
C53 H57B 3.0500 7_546 no
C54 H57F 2.6600 . no
C55A H18 2.9700 3_656 no
C55B H18 3.0100 3_656 no
C55B H36 3.0700 . no
C57B H54C 2.8000 . no
C57B H54B 2.9600 . no
H9 Fe1 3.3300 . no
H9 P1 3.0100 . no
H9 P2 3.1900 2_656 no
H10 H38A 2.4800 . no
H10 Cl2 3.0000 2_656 no
H12 H38B 2.4400 . no
H13 H31 2.5100 3_656 no
H13 C31 2.8500 3_656 no
H13 C14 2.8500 . no
H13 C4 2.9900 . no
H15 C8 2.9900 . no
H15 C2 2.6800 . no
H15 O2 2.6100 . no
H15 H44B 2.5500 7_656 no
H16 H42A 2.3600 . no
H16 H43A 2.4300 7_656 no
H18 C35 2.8900 3_656 no
H18 C36 2.9900 3_656 no
H18 C43 2.9400 . no
H18 H43B 2.3900 . no
H18 C55B 3.0100 3_656 no
H18 H55A 2.4700 3_656 no
H18 C55A 2.9700 3_656 no
H18 H55D 2.5300 3_656 no
H19 C21 3.0100 . no
H19 C37 2.8600 3_656 no
H19 C5 2.8600 . no
H19 C20 2.7300 . no
H21 Fe1 3.4900 . no
H21 C4 3.0200 . no
H21 C14 2.9400 . no
H22 C21 2.9500 7_556 no
H22 C22 2.8900 7_556 no
H22 H22 2.5700 7_556 no
H22 H46A 2.4500 . no
H24 H46B 2.5000 . no
H24 H39B 2.4400 3_656 no
H25 C6 2.8800 . no
H25 C13 2.9300 3_656 no
H25 C12 3.0900 3_656 no
H25 C26 2.6400 . no
H25 C31 2.9100 . no
H27 O1 2.6700 . no
H27 Fe1 3.3700 . no
H27 C1 2.5800 . no
H28 H50B 2.3900 . no
H30 H50A 2.5600 . no
H30 H43A 2.3700 3_656 no
H31 C32 2.9900 . no
H31 C18 2.9900 3_656 no
H31 C7 3.0200 . no
H31 H13 2.5100 3_656 no
H31 C19 2.9000 3_656 no
H33 Cl1 2.9600 . no
H33 C31 3.0500 . no
H33 C26 2.7500 . no
H33 P1 2.9600 . no
H33 C6 2.9600 . no
H34 Cl1 2.9900 . no
H34 H54C 2.4000 . no
H34 H54B 2.4800 . no
H36 H54A 2.4600 . no
H36 C55B 3.0700 . no
H36 H47A 2.3500 3_656 no
H36 H55C 2.5100 . no
H36 C47 2.9100 3_656 no
H36 H47B 2.6000 3_656 no
H37 C13 2.9400 . no
H37 C9 3.0000 . no
H37 C3 2.8200 . no
H37 C8 2.5700 . no
H38A H10 2.4800 . no
H38A H40B 2.5400 . no
H38A H57E 2.5200 5_555 no
H38B H57C 2.5700 5_555 no
H38B H40A 2.5800 . no
H38B H12 2.4400 . no
H39A H41C 2.5200 . no
H39A C10 3.0300 . no
H39B H41B 2.5100 . no
H39B H24 2.4400 3_656 no
H40A H38B 2.5800 . no
H40B H38A 2.5400 . no
H41A Cl1 2.8800 1_655 no
H41B H39B 2.5100 . no
H41C H39A 2.5200 . no
H41C H41C 2.4100 2_756 no
H42A H44B 2.5000 . no
H42A H16 2.3600 . no
H42B H44A 2.5500 . no
H42B H53B 2.5800 5_555 no
H43A H45C 2.5100 . no
H43A C30 3.0200 3_656 no
H43A H30 2.3700 3_656 no
H43A H16 2.4300 7_656 no
H43B H18 2.3900 . no
H43B H45B 2.5900 . no
H43B H55B 2.4900 3_656 no
H43B C18 2.8300 . no
H44A H42B 2.5500 . no
H44B H42A 2.5000 . no
H44B C11 3.0200 7_656 no
H44B H15 2.5500 7_656 no
H45B Cl1 3.1400 3_656 no
H45B H54D 2.5500 4_554 no
H45B H43B 2.5900 . no
H45C O2 2.8900 7_656 no
H45C H43A 2.5100 . no
H46A H48B 2.5800 . no
H46A H22 2.4500 . no
H46B H24 2.5000 . no
H46B H48A 2.5900 . no
H47A H49B 2.5400 . no
H47A H36 2.3500 3_656 no
H47A C24 3.0200 . no
H47B H36 2.6000 3_656 no
H47B H49C 2.5000 . no
H48A H46B 2.5900 . no
H48B O2 2.9000 7_556 no
H48B H46A 2.5800 . no
H49A O2 2.6700 8_454 no
H49B C41 3.0200 4_454 no
H49B H47A 2.5400 . no
H49C H47B 2.5000 . no
H50A H52A 2.5200 . no
H50A H30 2.5600 . no
H50B H28 2.3900 . no
H50B H52B 2.5200 . no
H51A H53B 2.5400 . no
H52A H50A 2.5200 . no
H52A C16 3.1000 5_445 no
H52B H50B 2.5200 . no
H53B H42B 2.5800 5_445 no
H53B H51A 2.5400 . no
H54A H56A 2.2100 . no
H54A H36 2.4600 . no
H54A H56D 2.5500 . no
H54B H57F 2.3000 . no
H54B H34 2.4800 . no
H54B C57B 2.9600 . no
H54C H34 2.4000 . no
H54C H56B 2.5200 . no
H54C C57B 2.8000 . no
H54C H57F 2.1800 . no
H54D Cl1 3.0400 2_656 no
H54D H45B 2.5500 4_555 no
H54D H56A 2.3100 . no
H55A H57B 2.4900 . no
H55A H18 2.4700 3_656 no
H55A C36 3.1000 . no
H55B H43B 2.4900 3_656 no
H55B H57E 2.0400 . no
H55B H57F 2.4600 . no
H55C H36 2.5100 . no
H55C C36 2.8200 . no
H55C H57B 2.5400 . no
H55D H57C 2.5600 . no
H55D H57E 2.2600 . no
H55D H18 2.5300 3_656 no
H56A H54D 2.3100 . no
H56A H54A 2.2100 . no
H56B H54C 2.5200 . no
H56D H54A 2.5500 . no
H57A H57D 1.7400 . no
H57A H57E 2.4500 . no
H57A Cl2 2.7200 5_545 no
H57B C53 3.0500 7_546 no
H57B H55C 2.5400 . no
H57B O1 2.8100 5_545 no
H57B H55A 2.4900 . no
H57C H55D 2.5600 . no
H57C H57E 1.8600 . no
H57C C38 3.0200 5_445 no
H57C H57D 2.3200 . no
H57C H38B 2.5700 5_445 no
H57D H57C 2.3200 . no
H57D H57A 1.7400 . no
H57E H55B 2.0400 . no
H57E H57A 2.4500 . no
H57E H57C 1.8600 . no
H57E H55D 2.2600 . no
H57E H38A 2.5200 5_445 no
H57F H54C 2.1800 . no
H57F H55B 2.4600 . no
H57F C54 2.6600 . no
H57F H54B 2.3000 . no
H58A C36 2.9100 2_656 no
H58A C37 3.0200 2_656 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C57A H57A Cl2 0.9600 2.7200 3.564(9) 147.00 5_545 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Fe1 P1 P2 -30.72(6) . . . no
C2 Fe1 P1 P2 60.04(7) . . . no
C3 Fe1 P1 P2 159.79(5) . . . no
C4 Fe1 P1 P2 158.53(8) . . . no
C5 Fe1 P1 P2 -129.50(8) . . . no
C6 Fe1 P1 P2 -131.37(5) . . . no
C7 Fe1 P1 P2 -165.75(5) . . . no
C1 Fe1 P1 P2 -95.30(6) . . 2_656 no
C2 Fe1 P1 P2 -4.55(7) . . 2_656 no
C3 Fe1 P1 P2 95.21(5) . . 2_656 no
C4 Fe1 P1 P2 93.95(8) . . 2_656 no
C5 Fe1 P1 P2 165.91(8) . . 2_656 no
C6 Fe1 P1 P2 164.05(5) . . 2_656 no
C7 Fe1 P1 P2 129.67(5) . . 2_656 no
C7 Fe1 C6 C26 124.25(18) . . . no
C7 Fe1 C4 C14 -157.80(18) . . . no
C6 Fe1 C7 C32 -119.6(2) . . . no
C7 Fe1 C5 C20 158.81(17) . . . no
C2 Fe1 C3 C8 32.68(15) . . . no
C4 Fe1 C3 C8 119.53(18) . . . no
C5 Fe1 C3 C8 156.70(16) . . . no
C6 Fe1 C3 C8 -159.66(16) . . . no
P1 Fe1 C3 C4 -178.88(8) . . . no
C2 Fe1 C3 C4 -86.85(10) . . . no
C5 Fe1 C3 C4 37.17(9) . . . no
C6 Fe1 C3 C4 80.81(10) . . . no
C7 Fe1 C3 C4 116.71(13) . . . no
P1 Fe1 C3 C7 64.41(8) . . . no
C2 Fe1 C3 C7 156.45(9) . . . no
C4 Fe1 C3 C7 -116.71(13) . . . no
C5 Fe1 C3 C7 -79.54(9) . . . no
C6 Fe1 C3 C7 -35.90(8) . . . no
P1 Fe1 C3 C8 -59.35(14) . . . no
C6 Fe1 C5 C20 121.07(19) . . . no
C6 Fe1 C4 C3 -80.66(10) . . . no
C7 Fe1 C4 C3 -38.05(9) . . . no
P1 Fe1 C4 C5 120.59(9) . . . no
C7 Fe1 C3 C8 -123.76(17) . . . no
C3 Fe1 C7 C6 -121.00(12) . . . no
C4 Fe1 C7 C6 -81.99(9) . . . no
C5 Fe1 C7 C6 -38.78(9) . . . no
P1 Fe1 C7 C32 -0.21(16) . . . no
C1 Fe1 C7 C32 -87.13(19) . . . no
C2 Fe1 C7 C32 86.10(19) . . . no
C3 Fe1 C7 C32 119.4(2) . . . no
C4 Fe1 C7 C32 158.38(19) . . . no
C5 Fe1 C7 C32 -158.41(19) . . . no
C4 Fe1 C5 C20 -120.66(19) . . . no
C5 Fe1 C4 C3 -118.70(13) . . . no
C1 Fe1 C5 C4 141.77(10) . . . no
C2 Fe1 C5 C4 47.27(13) . . . no
C3 Fe1 C5 C4 -37.82(9) . . . no
C1 Fe1 C4 C5 -48.20(13) . . . no
C2 Fe1 C4 C5 -142.76(10) . . . no
C3 Fe1 C4 C5 118.70(13) . . . no
C6 Fe1 C4 C5 38.04(9) . . . no
C7 Fe1 C4 C5 80.65(10) . . . no
P1 Fe1 C4 C14 -117.85(14) . . . no
C1 Fe1 C4 C14 73.36(18) . . . no
C2 Fe1 C4 C14 -21.20(17) . . . no
P1 Fe1 C4 C3 1.90(14) . . . no
C1 Fe1 C4 C3 -166.89(10) . . . no
C2 Fe1 C4 C3 98.55(10) . . . no
C5 Fe1 C6 C26 -118.61(18) . . . no
C4 Fe1 C6 C26 -156.02(16) . . . no
P1 Fe1 C7 C3 -119.59(8) . . . no
P1 Fe1 C6 C5 178.34(8) . . . no
C6 Fe1 C5 C4 -118.27(14) . . . no
C7 Fe1 C5 C4 -80.53(10) . . . no
P1 Fe1 C5 C6 -2.81(14) . . . no
C1 Fe1 C5 C6 -99.96(11) . . . no
C2 Fe1 C5 C6 165.54(11) . . . no
C3 Fe1 C5 C6 80.45(10) . . . no
C4 Fe1 C5 C6 118.27(14) . . . no
C7 Fe1 C5 C6 37.74(9) . . . no
C3 Fe1 C4 C14 -119.75(19) . . . no
C5 Fe1 C4 C14 121.6(2) . . . no
C6 Fe1 C4 C14 159.59(18) . . . no
P1 Fe1 C5 C4 -121.08(10) . . . no
P1 Fe1 C6 C7 -64.52(9) . . . no
C1 Fe1 C6 C7 -157.26(10) . . . no
C3 Fe1 C6 C7 36.01(9) . . . no
C1 Fe1 C6 C5 85.60(11) . . . no
C3 Fe1 C6 C5 -81.13(10) . . . no
C4 Fe1 C6 C5 -37.41(9) . . . no
C7 Fe1 C6 C5 -117.14(13) . . . no
C3 Fe1 C5 C20 -158.48(17) . . . no
C6 Fe1 C7 C3 121.00(12) . . . no
P1 Fe1 C7 C6 119.42(8) . . . no
C4 Fe1 C6 C7 79.73(10) . . . no
P1 Fe1 C5 C20 118.26(14) . . . no
C1 Fe1 C5 C20 21.11(16) . . . no
C2 Fe1 C5 C20 -73.39(18) . . . no
C5 Fe1 C7 C3 82.22(9) . . . no
C3 Fe1 C6 C26 160.26(16) . . . no
C2 Fe1 C7 C3 -33.28(13) . . . no
C1 Fe1 C7 C6 32.50(13) . . . no
C1 Fe1 C7 C3 153.50(10) . . . no
C2 Fe1 C7 C6 -154.27(10) . . . no
C4 Fe1 C7 C3 39.01(9) . . . no
C1 Fe1 C6 C26 -33.01(16) . . . no
C5 Fe1 C6 C7 117.14(13) . . . no
P1 Fe1 C6 C26 59.72(15) . . . no
Fe1 P1 P2 P2 -104.69(3) . . 2_656 no
Fe1 P1 P2 P1 -167.44(3) . . 2_656 no
P2 P1 P2 P1 -62.76(2) 2_656 . 2_656 no
Fe1 P1 P2 P1 168.01(3) . 2_656 2_656 no
P2 P1 P2 P1 64.04(2) . 2_656 2_656 no
Fe1 P1 P2 P2 103.97(3) . 2_656 . no
P1 P2 P2 P1 -91.40(2) . 2_656 2_656 no
P1 P2 P2 P1 91.40(2) 2_656 2_656 . no
Fe1 C3 C7 C32 -129.17(15) . . . no
C8 C3 C7 C6 -176.76(14) . . . no
C8 C3 C7 Fe1 126.01(16) . . . no
Fe1 C3 C8 C9 36.6(2) . . . no
Fe1 C3 C8 C13 -145.98(14) . . . no
C8 C3 C7 C32 -3.2(2) . . . no
C4 C3 C8 C13 -54.1(2) . . . no
C7 C3 C8 C9 -60.9(2) . . . no
C7 C3 C8 C13 116.52(18) . . . no
Fe1 C3 C4 C5 -60.26(11) . . . no
Fe1 C3 C4 C14 129.16(15) . . . no
C7 C3 C4 Fe1 63.86(11) . . . no
C4 C3 C8 C9 128.53(18) . . . no
C4 C3 C7 C6 -4.86(17) . . . no
C4 C3 C7 C32 168.74(14) . . . no
Fe1 C3 C7 C6 57.23(11) . . . no
C8 C3 C4 C14 5.1(2) . . . no
C8 C3 C4 C5 175.67(14) . . . no
C7 C3 C4 C14 -166.99(14) . . . no
C4 C3 C7 Fe1 -62.09(10) . . . no
C7 C3 C4 C5 3.59(17) . . . no
C8 C3 C4 Fe1 -124.07(15) . . . no
C14 C4 C5 Fe1 -129.54(16) . . . no
C14 C4 C5 C6 169.49(15) . . . no
C3 C4 C5 C20 -173.92(15) . . . no
C5 C4 C14 C15 139.86(18) . . . no
C5 C4 C14 C19 -45.7(2) . . . no
C14 C4 C5 C20 -3.5(3) . . . no
Fe1 C4 C14 C15 43.4(3) . . . no
Fe1 C4 C14 C19 -142.07(15) . . . no
C3 C4 C5 C6 -0.96(17) . . . no
C3 C4 C14 C19 123.23(18) . . . no
Fe1 C4 C5 C20 126.08(16) . . . no
Fe1 C4 C5 C6 -60.97(10) . . . no
C3 C4 C14 C15 -51.3(2) . . . no
C3 C4 C5 Fe1 60.01(10) . . . no
C20 C5 C6 Fe1 -126.11(16) . . . no
C4 C5 C6 C7 -2.03(17) . . . no
C4 C5 C6 C26 -171.65(14) . . . no
Fe1 C5 C6 C26 127.39(15) . . . no
C4 C5 C6 Fe1 60.96(10) . . . no
C4 C5 C20 C21 -45.8(2) . . . no
C4 C5 C20 C25 128.62(18) . . . no
C6 C5 C20 C21 142.50(17) . . . no
C20 C5 C6 C7 170.90(15) . . . no
C20 C5 C6 C26 1.3(2) . . . no
Fe1 C5 C20 C21 48.2(2) . . . no
Fe1 C5 C20 C25 -137.40(15) . . . no
Fe1 C5 C6 C7 -62.99(10) . . . no
C6 C5 C20 C25 -43.1(2) . . . no
C5 C6 C7 C3 4.26(17) . . . no
C5 C6 C7 Fe1 61.11(10) . . . no
C26 C6 C7 C3 173.56(14) . . . no
C5 C6 C7 C32 -169.36(14) . . . no
C26 C6 C7 Fe1 -129.59(15) . . . no
Fe1 C6 C26 C31 -155.56(13) . . . no
C5 C6 C26 C27 -63.9(2) . . . no
C5 C6 C26 C31 111.69(18) . . . no
C7 C6 C26 C27 128.54(18) . . . no
C7 C6 C26 C31 -55.9(2) . . . no
C26 C6 C7 C32 -0.1(2) . . . no
Fe1 C6 C26 C27 28.9(2) . . . no
Fe1 C6 C7 C3 -56.85(10) . . . no
Fe1 C6 C7 C32 129.53(15) . . . no
Fe1 C7 C32 C33 55.7(2) . . . no
Fe1 C7 C32 C37 -129.03(16) . . . no
C3 C7 C32 C33 149.09(17) . . . no
C3 C7 C32 C37 -35.7(2) . . . no
C6 C7 C32 C33 -38.4(2) . . . no
C6 C7 C32 C37 136.84(17) . . . no
C3 C8 C9 C10 176.51(17) . . . no
C13 C8 C9 C10 -0.9(3) . . . no
C3 C8 C13 C12 -176.62(16) . . . no
C9 C8 C13 C12 0.9(3) . . . no
C8 C9 C10 C11 0.5(3) . . . no
C9 C10 C11 C12 0.0(3) . . . no
C9 C10 C11 C38 -178.8(2) . . . no
C10 C11 C12 C13 0.0(3) . . . no
C38 C11 C12 C13 178.75(19) . . . no
C10 C11 C38 C39 82.3(3) . . . no
C12 C11 C38 C39 -96.5(3) . . . no
C11 C12 C13 C8 -0.4(3) . . . no
C4 C14 C15 C16 175.37(17) . . . no
C19 C14 C15 C16 0.9(3) . . . no
C4 C14 C19 C18 -175.34(17) . . . no
C15 C14 C19 C18 -0.5(3) . . . no
C14 C15 C16 C17 -0.2(3) . . . no
C15 C16 C17 C18 -1.0(3) . . . no
C15 C16 C17 C42 178.89(18) . . . no
C16 C17 C18 C19 1.3(3) . . . no
C42 C17 C18 C19 -178.50(18) . . . no
C16 C17 C42 C43 123.2(2) . . . no
C18 C17 C42 C43 -57.0(3) . . . no
C17 C18 C19 C14 -0.6(3) . . . no
C5 C20 C21 C22 174.40(17) . . . no
C25 C20 C21 C22 0.0(3) . . . no
C5 C20 C25 C24 -175.24(16) . . . no
C21 C20 C25 C24 -0.6(3) . . . no
C20 C21 C22 C23 1.1(3) . . . no
C21 C22 C23 C24 -1.5(3) . . . no
C21 C22 C23 C46 -178.52(17) . . . no
C22 C23 C24 C25 0.8(3) . . . no
C46 C23 C24 C25 177.89(17) . . . no
C22 C23 C46 C47 93.8(2) . . . no
C24 C23 C46 C47 -83.2(2) . . . no
C23 C24 C25 C20 0.2(3) . . . no
C6 C26 C27 C28 176.16(17) . . . no
C31 C26 C27 C28 0.6(3) . . . no
C6 C26 C31 C30 -175.20(15) . . . no
C27 C26 C31 C30 0.6(2) . . . no
C26 C27 C28 C29 -0.7(3) . . . no
C27 C28 C29 C30 -0.4(3) . . . no
C27 C28 C29 C50 179.5(2) . . . no
C28 C29 C30 C31 1.6(3) . . . no
C50 C29 C30 C31 -178.4(2) . . . no
C28 C29 C50 C51 98.6(3) . . . no
C30 C29 C50 C51 -81.4(3) . . . no
C29 C30 C31 C26 -1.7(3) . . . no
C7 C32 C33 C34 176.03(16) . . . no
C37 C32 C33 C34 0.7(3) . . . no
C7 C32 C37 C36 -175.75(16) . . . no
C33 C32 C37 C36 -0.3(3) . . . no
C32 C33 C34 C35 -0.2(3) . . . no
C33 C34 C35 C36 -0.9(3) . . . no
C33 C34 C35 C54 -180.00(18) . . . no
C34 C35 C36 C37 1.3(3) . . . no
C54 C35 C36 C37 -179.55(18) . . . no
C34 C35 C54 C55A 92.2(6) . . . no
C34 C35 C54 C55B 111.2(4) . . . no
C36 C35 C54 C55A -86.9(6) . . . no
C36 C35 C54 C55B -67.9(4) . . . no
C35 C36 C37 C32 -0.8(3) . . . no
C11 C38 C39 C40 -175.6(2) . . . no
C38 C39 C40 C41 -178.3(3) . . . no
C17 C42 C43 C44 178.35(17) . . . no
C42 C43 C44 C45 174.96(18) . . . no
C23 C46 C47 C48 178.05(16) . . . no
C46 C47 C48 C49 177.33(17) . . . no
C29 C50 C51 C52 -175.7(2) . . . no
C50 C51 C52 C53 -175.4(3) . . . no
C35 C54 C55A C55B 93.5(17) . . . no
C35 C54 C55A C56A 173.3(6) . . . no
C35 C54 C55A C56B 152.9(6) . . . no
C55B C54 C55A C56A 79.8(18) . . . no
C55B C54 C55A C56B 59.4(16) . . . no
C35 C54 C55B C55A -94.3(17) . . . no
C35 C54 C55B C56A -171.4(5) . . . no
C35 C54 C55B C56B 171.0(5) . . . no
C55A C54 C55B C56A -77.1(17) . . . no
C55A C54 C55B C56B -94.7(18) . . . no
C54 C55A C55B C56A 109.0(6) . . . no
C54 C55A C55B C56B 120.0(7) . . . no
C56A C55A C55B C54 -109.0(6) . . . no
C56A C55A C55B C56B 11.0(7) . . . no
C56B C55A C55B C54 -120.0(7) . . . no
C56B C55A C55B C56A -11.0(7) . . . no
C54 C55A C56A C55B -81.9(18) . . . no
C54 C55A C56A C56B -112.0(14) . . . no
C54 C55A C56A C57A -156.8(8) . . . no
C54 C55A C56A C57B 98.9(11) . . . no
C55B C55A C56A C56B -30(2) . . . no
C55B C55A C56A C57A -74.9(19) . . . no
C55B C55A C56A C57B -179.2(17) . . . no
C56B C55A C56A C55B 30(2) . . . no
C56B C55A C56A C57A -44.8(11) . . . no
C56B C55A C56A C57B -149.1(18) . . . no
C54 C55A C56B C55B -71.2(18) . . . no
C54 C55A C56B C56A 75.5(15) . . . no
C54 C55A C56B C57A 175.6(9) . . . no
C54 C55A C56B C57B 93.7(9) . . . no
C55B C55A C56B C56A 147(2) . . . no
C55B C55A C56B C57A -113(2) . . . no
C55B C55A C56B C57B 164.9(19) . . . no
C56A C55A C56B C55B -147(2) . . . no
C56A C55A C56B C57A 100.2(17) . . . no
C56A C55A C56B C57B 18.2(12) . . . no
C54 C55B C56A C55A 74.5(17) . . . no
C54 C55B C56A C56B -135.8(12) . . . no
C54 C55B C56A C57A -174.3(7) . . . no
C54 C55B C56A C57B 75.5(13) . . . no
C55A C55B C56A C56B 150(2) . . . no
C55A C55B C56A C57A 111.2(18) . . . no
C55A C55B C56A C57B 1(2) . . . no
C56B C55B C56A C55A -150(2) . . . no
C56B C55B C56A C57A -38.5(11) . . . no
C56B C55B C56A C57B -149(2) . . . no
C54 C55B C56B C55A 81.9(18) . . . no
C54 C55B C56B C56A 51.4(14) . . . no
C54 C55B C56B C57A 158.8(9) . . . no
C54 C55B C56B C57B 66.5(8) . . . no
C55A C55B C56B C56A -31(2) . . . no
C55A C55B C56B C57A 77(2) . . . no
C55A C55B C56B C57B -15.4(19) . . . no
C56A C55B C56B C55A 31(2) . . . no
C56A C55B C56B C57A 107.3(17) . . . no
C56A C55B C56B C57B 15.1(11) . . . no
C55A C56A C56B C55B 8.4(6) . . . no
C55A C56A C56B C57A -116.8(11) . . . no
C55A C56A C56B C57B -139(2) . . . no
C55B C56A C56B C55A -8.4(6) . . . no
C55B C56A C56B C57A -125.2(11) . . . no
C55B C56A C56B C57B -148(2) . . . no
C57A C56A C56B C55A 116.8(11) . . . no
C57A C56A C56B C55B 125.2(11) . . . no
C57A C56A C56B C57B -22(3) . . . no
C57B C56A C56B C55A 139(2) . . . no
C57B C56A C56B C55B 148(2) . . . no
C57B C56A C56B C57A 22(3) . . . no
C55A C56A C57A C56B 75.3(15) . . . no
C55B C56A C57A C56B 58.3(14) . . . no
C57B C56A C57A C56B -164.5(19) . . . no
C55A C56A C57B C56B 133(3) . . . no
C55B C56A C57B C56B 133(3) . . . no
C57A C56A C57B C56B 16(2) . . . no
C55A C56B C57A C56A -72.1(15) . . . no
C55B C56B C57A C56A -89.5(17) . . . no
C57B C56B C57A C56A 10.5(13) . . . no
C55A C56B C57B C56A -36(2) . . . no
C55B C56B C57B C56A -32(2) . . . no
C57A C56B C57B C56A -159(3) . . . no
