#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/62/1516278.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_1516278
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 As4 Fe2 O4, 2(C H2 Cl2)'
_chemical_formula_sum            'C116 H134 As4 Cl4 Fe2 O4'
_chemical_formula_weight         2145.41
_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                 103.712(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0862(4)
_cell_length_b                   23.1908(5)
_cell_length_c                   29.2063(6)
_cell_measurement_reflns_used    5522
_cell_measurement_temperature    123.0(1)
_cell_measurement_theta_max      76.2254
_cell_measurement_theta_min      3.4105
_cell_volume                     10584.9(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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      123.0(1)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'SuperNova,Single source at offset,Atlas'
_diffrn_measurement_method       'ω scans'
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18697
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         76.50
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    4.907
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60309
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4456
_exptl_crystal_size_max          0.1113
_exptl_crystal_size_mid          0.0730
_exptl_crystal_size_min          0.0477
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10673
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1102P)²+4.4031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1837
_reflns_number_gt                7873
_reflns_number_total             10673
_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               1516278
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
As1 As Uani 0.48144(3) 0.08106(2) 0.19726(1) 1.000 0.0401(1) . .
As2 As Uani 0.42447(4) 0.14675(2) 0.24731(2) 1.000 0.0505(2) . .
Fe1 Fe Uani 0.45525(4) 0.11398(3) 0.11605(2) 1.000 0.0323(2) . .
O1 O Uani 0.2986(2) 0.17116(16) 0.12508(13) 1.000 0.0527(11) . .
O2 O Uani 0.5504(2) 0.21859(14) 0.14885(11) 1.000 0.0486(10) . .
C1 C Uani 0.3594(3) 0.14758(19) 0.12213(14) 1.000 0.0409(11) . .
C2 C Uani 0.5147(3) 0.17695(18) 0.13667(14) 1.000 0.0380(11) . .
C3 C Uani 0.4909(3) 0.02731(16) 0.09928(13) 1.000 0.0332(10) . .
C4 C Uani 0.5465(3) 0.06982(17) 0.08729(13) 1.000 0.0350(11) . .
C5 C Uani 0.4950(3) 0.10695(17) 0.05189(13) 1.000 0.0338(10) . .
C6 C Uani 0.4085(3) 0.08927(16) 0.04455(12) 1.000 0.0331(10) . .
C7 C Uani 0.4049(3) 0.04041(16) 0.07508(12) 1.000 0.0333(10) . .
C8 C Uani 0.5185(3) -0.02530(17) 0.12874(13) 1.000 0.0374(10) . .
C9 C Uani 0.4689(3) -0.04968(18) 0.15696(14) 1.000 0.0400(11) . .
C10 C Uani 0.4950(3) -0.1010(2) 0.18178(15) 1.000 0.0471(14) . .
C11 C Uani 0.5702(4) -0.1282(2) 0.17949(18) 1.000 0.0519(14) . .
C12 C Uani 0.6191(3) -0.1040(2) 0.15098(19) 1.000 0.0507(16) . .
C13 C Uani 0.5936(3) -0.05304(19) 0.12602(16) 1.000 0.0424(12) . .
C14 C Uani 0.5989(4) -0.1839(2) 0.2059(2) 1.000 0.0641(19) . .
C15 C Uani 0.5976(10) -0.2354(5) 0.1727(6) 0.600 0.075(4) . .
C16 C Uani 0.6322(14) -0.2938(7) 0.1926(7) 0.600 0.105(4) . .
C17 C Uani 0.5831(10) -0.3155(6) 0.2266(6) 0.600 0.105(4) . .
C18 C Uani 0.6418(3) 0.07205(17) 0.10242(15) 1.000 0.0373(11) . .
C19 C Uani 0.6854(3) 0.07761(19) 0.14943(15) 1.000 0.0429(12) . .
C20 C Uani 0.7737(3) 0.0793(2) 0.16152(18) 1.000 0.0498(16) . .
C21 C Uani 0.8219(3) 0.0764(2) 0.1273(2) 1.000 0.0503(14) . .
C22 C Uani 0.7778(3) 0.0702(2) 0.08103(18) 1.000 0.0475(12) . .
C23 C Uani 0.6891(3) 0.06843(19) 0.06871(16) 1.000 0.0416(12) . .
C24 C Uani 0.9187(4) 0.0820(3) 0.1407(3) 1.000 0.077(2) . .
C25 C Uani 0.9680(5) 0.0287(4) 0.1402(4) 1.000 0.098(3) . .
C26 C Uani 0.9562(7) -0.0106(5) 0.1755(5) 0.770 0.098(3) . .
C27 C Uani 1.0211(8) -0.0600(5) 0.1819(6) 0.770 0.118(6) . .
C28 C Uani 0.5288(3) 0.14953(17) 0.02265(13) 1.000 0.0350(11) . .
C29 C Uani 0.5886(3) 0.19163(19) 0.04085(14) 1.000 0.0405(11) . .
C30 C Uani 0.6212(3) 0.2276(2) 0.01095(16) 1.000 0.0429(12) . .
C31 C Uani 0.5951(3) 0.22224(18) -0.03767(15) 1.000 0.0394(12) . .
C32 C Uani 0.5354(3) 0.17956(18) -0.05575(14) 1.000 0.0395(11) . .
C33 C Uani 0.5023(3) 0.14385(17) -0.02623(13) 1.000 0.0355(11) . .
C34 C Uani 0.6293(3) 0.26156(19) -0.07036(16) 1.000 0.0448(14) . .
C35 C Uani 0.6716(3) 0.2293(2) -0.10444(15) 1.000 0.0426(11) . .
C36 C Uani 0.7016(3) 0.2700(2) -0.13836(17) 1.000 0.0505(16) . .
C37 C Uani 0.7477(4) 0.2385(3) -0.1705(2) 1.000 0.070(2) . .
C38 C Uani 0.3352(3) 0.11335(17) 0.00873(13) 1.000 0.0341(11) . .
C39 C Uani 0.3252(3) 0.17238(18) 0.00091(14) 1.000 0.0372(11) . .
C40 C Uani 0.2616(3) 0.19332(19) -0.03592(15) 1.000 0.0407(12) . .
C41 C Uani 0.2056(3) 0.1560(2) -0.06600(14) 1.000 0.0408(11) . .
C42 C Uani 0.2162(3) 0.0976(2) -0.05843(16) 1.000 0.0419(12) . .
C43 C Uani 0.2798(3) 0.07621(18) -0.02194(14) 1.000 0.0384(11) . .
C44 C Uani 0.1388(3) 0.1791(2) -0.10700(16) 1.000 0.0466(14) . .
C45 C Uani 0.1679(3) 0.1768(2) -0.15290(15) 1.000 0.0438(12) . .
C46 C Uani 0.1032(3) 0.2001(3) -0.19572(17) 1.000 0.0542(16) . .
C47 C Uani 0.1347(4) 0.1956(3) -0.24030(18) 1.000 0.0591(16) . .
C48 C Uani 0.3269(3) 0.00449(18) 0.07332(13) 1.000 0.0357(11) . .
C49 C Uani 0.2536(3) 0.0257(2) 0.08350(18) 1.000 0.0489(16) . .
C50 C Uani 0.1815(4) -0.0086(2) 0.0783(2) 1.000 0.0556(17) . .
C51 C Uani 0.1797(3) -0.0648(2) 0.06215(17) 1.000 0.0502(16) . .
C52 C Uani 0.2529(3) -0.0859(2) 0.05136(16) 1.000 0.0447(14) . .
C53 C Uani 0.3261(3) -0.05191(18) 0.05753(15) 1.000 0.0391(11) . .
C54 C Uani 0.0997(4) -0.1017(3) 0.0561(2) 1.000 0.0646(17) . .
C55 C Uani 0.0503(3) -0.1091(2) 0.0056(2) 1.000 0.0559(17) . .
C56 C Uani -0.0324(4) -0.1434(3) 0.0011(3) 1.000 0.072(2) . .
C57 C Uani -0.0808(4) -0.1544(3) -0.0492(3) 1.000 0.083(3) . .
C16A C Uani 0.610(2) -0.2892(10) 0.2093(10) 0.400 0.105(4) . .
C17A C Uani 0.6259(16) -0.3408(8) 0.1813(9) 0.400 0.105(4) . .
C15A C Uani 0.5741(18) -0.2389(8) 0.1782(9) 0.400 0.075(4) . .
C27A C Uani 1.074(3) -0.0545(14) 0.1982(17) 0.230 0.097(8) . .
C26A C Uani 1.034(2) 0.0034(15) 0.1814(11) 0.230 0.098(3) . .
Cl1 Cl Uani 0.28173(14) -0.07954(9) 0.20720(8) 1.000 0.0900(7) . .
Cl2 Cl Uani 0.24405(17) 0.04207(9) 0.21561(7) 1.000 0.0997(8) . .
C58 C Uani 0.3072(6) -0.0161(3) 0.2413(2) 1.000 0.086(3) . .
H10 H Uiso 0.46080 -0.11700 0.20010 1.000 0.0570 calc R
H9 H Uiso 0.41840 -0.03180 0.15940 1.000 0.0480 calc R
H15B H Uiso 0.62930 -0.22410 0.14970 0.600 0.0900 calc .
H16A H Uiso 0.62750 -0.32130 0.16700 0.600 0.1260 calc .
H16B H Uiso 0.69220 -0.29020 0.20840 0.600 0.1260 calc .
H17A H Uiso 0.60830 -0.35070 0.24070 0.600 0.1580 calc .
H17B H Uiso 0.52480 -0.32250 0.21030 0.600 0.1580 calc .
H17C H Uiso 0.58460 -0.28710 0.25080 0.600 0.1580 calc .
H19 H Uiso 0.65500 0.08020 0.17280 1.000 0.0520 calc R
H20 H Uiso 0.80190 0.08250 0.19310 1.000 0.0600 calc R
H22 H Uiso 0.80800 0.06730 0.05760 1.000 0.0570 calc R
H23 H Uiso 0.66080 0.06470 0.03710 1.000 0.0500 calc R
H24A H Uiso 0.93530 0.10940 0.11940 1.000 0.0930 calc R
H24B H Uiso 0.93510 0.09840 0.17210 1.000 0.0930 calc R
H25A H Uiso 0.95020 0.01060 0.10950 0.770 0.1180 calc .
H25B H Uiso 1.02830 0.03820 0.14540 0.770 0.1180 calc .
H26A H Uiso 0.89870 -0.02630 0.16680 0.770 0.1180 calc .
H26B H Uiso 0.96250 0.00970 0.20520 0.770 0.1180 calc .
H27A H Uiso 1.01210 -0.08550 0.20620 0.770 0.1780 calc .
H27B H Uiso 1.07810 -0.04460 0.19070 0.770 0.1780 calc .
H27C H Uiso 1.01390 -0.08090 0.15280 0.770 0.1780 calc .
H29 H Uiso 0.60720 0.19600 0.07330 1.000 0.0490 calc R
H30 H Uiso 0.66120 0.25570 0.02390 1.000 0.0520 calc R
H32 H Uiso 0.51740 0.17490 -0.08820 1.000 0.0470 calc R
H33 H Uiso 0.46210 0.11590 -0.03920 1.000 0.0430 calc R
H34A H Uiso 0.67080 0.28770 -0.05150 1.000 0.0540 calc R
H34B H Uiso 0.58260 0.28460 -0.08840 1.000 0.0540 calc R
H35A H Uiso 0.63110 0.20190 -0.12240 1.000 0.0510 calc R
H35B H Uiso 0.72020 0.20770 -0.08660 1.000 0.0510 calc R
H36A H Uiso 0.65250 0.29000 -0.15740 1.000 0.0610 calc R
H36B H Uiso 0.73970 0.29860 -0.12030 1.000 0.0610 calc R
H37A H Uiso 0.76520 0.26560 -0.19120 1.000 0.1040 calc R
H37B H Uiso 0.70990 0.21050 -0.18880 1.000 0.1040 calc R
H37C H Uiso 0.79710 0.21930 -0.15180 1.000 0.1040 calc R
H39 H Uiso 0.36140 0.19800 0.02060 1.000 0.0450 calc R
H40 H Uiso 0.25610 0.23290 -0.04080 1.000 0.0490 calc R
H42 H Uiso 0.18000 0.07210 -0.07820 1.000 0.0510 calc R
H43 H Uiso 0.28580 0.03650 -0.01770 1.000 0.0460 calc R
H44A H Uiso 0.12590 0.21880 -0.10060 1.000 0.0560 calc R
H44B H Uiso 0.08670 0.15680 -0.11040 1.000 0.0560 calc R
H45A H Uiso 0.18070 0.13710 -0.15900 1.000 0.0530 calc R
H45B H Uiso 0.22050 0.19870 -0.14900 1.000 0.0530 calc R
H46A H Uiso 0.05010 0.17870 -0.19970 1.000 0.0650 calc R
H46B H Uiso 0.09130 0.24020 -0.19030 1.000 0.0650 calc R
H47A H Uiso 0.09220 0.21070 -0.26630 1.000 0.0890 calc R
H47B H Uiso 0.14540 0.15590 -0.24620 1.000 0.0890 calc R
H47C H Uiso 0.18670 0.21720 -0.23680 1.000 0.0890 calc R
H49 H Uiso 0.25240 0.06350 0.09400 1.000 0.0590 calc R
H50 H Uiso 0.13290 0.00650 0.08590 1.000 0.0670 calc R
H52 H Uiso 0.25340 -0.12330 0.03980 1.000 0.0540 calc R
H53 H Uiso 0.37530 -0.06730 0.05090 1.000 0.0470 calc R
H54A H Uiso 0.11610 -0.13950 0.06950 1.000 0.0770 calc R
H54B H Uiso 0.06240 -0.08430 0.07390 1.000 0.0770 calc R
H55A H Uiso 0.08630 -0.12870 -0.01180 1.000 0.0670 calc R
H55B H Uiso 0.03650 -0.07130 -0.00840 1.000 0.0670 calc R
H56A H Uiso -0.01870 -0.18020 0.01690 1.000 0.0860 calc R
H56B H Uiso -0.06940 -0.12260 0.01720 1.000 0.0860 calc R
H57A H Uiso -0.13160 -0.17610 -0.04930 1.000 0.1250 calc R
H57B H Uiso -0.04520 -0.17580 -0.06530 1.000 0.1250 calc R
H57C H Uiso -0.09620 -0.11820 -0.06500 1.000 0.1250 calc R
H12 H Uiso 0.66950 -0.12210 0.14850 1.000 0.0610 calc R
H13 H Uiso 0.62750 -0.03750 0.10740 1.000 0.0510 calc R
H14A H Uiso 0.56160 -0.19210 0.22680 0.600 0.0770 calc .
H14B H Uiso 0.65650 -0.17890 0.22510 0.600 0.0770 calc .
H15A H Uiso 0.53870 -0.24110 0.15560 0.600 0.0900 calc .
H14C H Uiso 0.66080 -0.18270 0.21620 0.400 0.0770 . .
H14D H Uiso 0.57690 -0.18350 0.23410 0.400 0.0770 . .
H15C H Uiso 0.51230 -0.24190 0.16830 0.400 0.0900 calc .
H15D H Uiso 0.59680 -0.23870 0.15020 0.400 0.0900 calc .
H16D H Uiso 0.66360 -0.27770 0.23060 0.400 0.1260 calc .
H16E H Uiso 0.57050 -0.29980 0.22830 0.400 0.1260 calc .
H17D H Uiso 0.64990 -0.37140 0.20240 0.400 0.1580 calc .
H17E H Uiso 0.66510 -0.33050 0.16240 0.400 0.1580 calc .
H17F H Uiso 0.57280 -0.35330 0.16120 0.400 0.1580 calc .
H25C H Uiso 0.99800 0.03370 0.11530 0.230 0.1180 . .
H25D H Uiso 0.92630 -0.00150 0.12970 0.230 0.1180 . .
H26C H Uiso 1.08400 0.02710 0.18180 0.230 0.1180 calc .
H26D H Uiso 1.01350 0.01620 0.20830 0.230 0.1180 calc .
H27D H Uiso 1.11480 -0.04960 0.22790 0.230 0.1450 calc .
H27E H Uiso 1.10320 -0.06940 0.17540 0.230 0.1450 calc .
H27F H Uiso 1.03060 -0.08100 0.20180 0.230 0.1450 calc .
H58A H Uiso 0.29860 -0.02290 0.27260 1.000 0.1040 calc R
H58B H Uiso 0.36710 -0.00680 0.24440 1.000 0.1040 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
As As -0.9300 1.0051 '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
As2 As1 Fe1 112.72(3) . . yes
As2 As1 As2 58.59(2) . 2_655 yes
As2 As1 Fe1 112.60(3) 2_655 . yes
As1 As2 As1 75.39(2) . 2_655 yes
As1 As2 As2 61.29(2) . 2_655 yes
As1 As2 As2 60.12(2) 2_655 2_655 yes
As1 Fe1 C1 89.66(13) . . yes
As1 Fe1 C2 88.42(13) . . yes
As1 Fe1 C3 86.31(10) . . yes
As1 Fe1 C4 104.99(11) . . yes
As1 Fe1 C5 144.83(12) . . yes
As1 Fe1 C6 144.45(11) . . yes
As1 Fe1 C7 104.56(10) . . yes
C1 Fe1 C2 90.9(2) . . yes
C1 Fe1 C3 135.2(2) . . yes
C1 Fe1 C4 162.17(17) . . yes
C1 Fe1 C5 124.92(18) . . yes
C1 Fe1 C6 95.93(18) . . yes
C1 Fe1 C7 100.62(19) . . yes
C2 Fe1 C3 133.5(2) . . yes
C2 Fe1 C4 99.46(19) . . yes
C2 Fe1 C5 96.43(18) . . yes
C2 Fe1 C6 126.42(17) . . yes
C2 Fe1 C7 162.56(19) . . yes
C3 Fe1 C4 38.82(17) . . yes
C3 Fe1 C5 65.20(15) . . yes
C3 Fe1 C6 65.20(15) . . yes
C3 Fe1 C7 38.73(17) . . yes
C4 Fe1 C5 39.83(15) . . yes
C4 Fe1 C6 66.24(17) . . yes
C4 Fe1 C7 66.26(18) . . yes
C5 Fe1 C6 38.98(18) . . yes
C5 Fe1 C7 66.24(16) . . yes
C6 Fe1 C7 39.90(14) . . yes
Fe1 C1 O1 177.1(4) . . yes
Fe1 C2 O2 177.4(4) . . yes
Fe1 C3 C4 68.4(2) . . yes
Fe1 C3 C7 68.9(2) . . yes
Fe1 C3 C8 132.9(3) . . yes
C4 C3 C7 108.7(3) . . no
C4 C3 C8 125.8(4) . . no
C7 C3 C8 125.3(4) . . no
Fe1 C4 C3 72.8(3) . . yes
Fe1 C4 C5 70.3(3) . . yes
Fe1 C4 C18 128.7(3) . . yes
C3 C4 C5 107.5(4) . . no
C3 C4 C18 127.6(4) . . no
C5 C4 C18 124.4(4) . . no
Fe1 C5 C4 69.9(2) . . yes
Fe1 C5 C6 70.5(2) . . yes
Fe1 C5 C28 133.0(3) . . yes
C4 C5 C6 108.2(4) . . no
C4 C5 C28 125.4(4) . . no
C6 C5 C28 125.7(4) . . no
Fe1 C6 C5 70.6(2) . . yes
Fe1 C6 C7 70.3(2) . . yes
Fe1 C6 C38 128.9(3) . . yes
C5 C6 C7 108.3(4) . . no
C5 C6 C38 125.7(4) . . no
C7 C6 C38 125.8(4) . . no
Fe1 C7 C3 72.4(2) . . yes
Fe1 C7 C6 69.8(2) . . yes
Fe1 C7 C48 132.0(3) . . yes
C3 C7 C6 107.2(4) . . no
C3 C7 C48 127.2(3) . . no
C6 C7 C48 124.7(4) . . no
C3 C8 C9 122.4(4) . . no
C3 C8 C13 119.2(4) . . no
C9 C8 C13 118.3(4) . . no
C8 C9 C10 120.3(4) . . no
C9 C10 C11 121.4(4) . . no
C10 C11 C12 118.1(4) . . no
C10 C11 C14 121.9(5) . . no
C12 C11 C14 120.0(5) . . no
C11 C12 C13 121.0(5) . . no
C8 C13 C12 120.9(4) . . no
C11 C14 C15 112.6(7) . . no
C11 C14 C15A 115.8(10) . . no
C14 C15 C16 120.1(13) . . no
C14 C15A C16A 108.4(19) . . no
C15 C16 C17 110.5(16) . . no
C15A C16A C17A 112(2) . . no
C19 C18 C23 118.3(4) . . no
C4 C18 C19 122.5(4) . . no
C4 C18 C23 119.2(4) . . no
C18 C19 C20 120.2(4) . . no
C19 C20 C21 121.7(5) . . no
C20 C21 C24 121.2(5) . . no
C20 C21 C22 117.4(5) . . no
C22 C21 C24 121.4(5) . . no
C21 C22 C23 121.1(5) . . no
C18 C23 C22 121.3(4) . . no
C21 C24 C25 116.6(6) . . no
C24 C25 C26 111.5(9) . . no
C24 C25 C26A 126.4(15) . . no
C25 C26 C27 111.3(10) . . no
C25 C26A C27A 139(3) . . no
C5 C28 C29 124.2(3) . . no
C5 C28 C33 117.3(4) . . no
C29 C28 C33 118.4(4) . . no
C28 C29 C30 120.7(4) . . no
C29 C30 C31 121.3(4) . . no
C30 C31 C32 117.8(4) . . no
C30 C31 C34 121.6(4) . . no
C32 C31 C34 120.6(4) . . no
C31 C32 C33 121.3(4) . . no
C28 C33 C32 120.6(4) . . no
C31 C34 C35 113.6(4) . . no
C34 C35 C36 112.2(4) . . no
C35 C36 C37 112.4(4) . . no
C6 C38 C39 121.8(4) . . no
C6 C38 C43 119.8(4) . . no
C39 C38 C43 118.0(4) . . no
C38 C39 C40 120.5(4) . . no
C39 C40 C41 121.2(4) . . no
C42 C41 C44 121.1(4) . . no
C40 C41 C42 118.1(4) . . no
C40 C41 C44 120.8(4) . . no
C41 C42 C43 121.2(4) . . no
C38 C43 C42 121.0(4) . . no
C41 C44 C45 112.2(4) . . no
C44 C45 C46 114.7(4) . . no
C45 C46 C47 112.3(4) . . no
C49 C48 C53 118.0(4) . . no
C7 C48 C53 118.6(4) . . no
C7 C48 C49 123.3(4) . . no
C48 C49 C50 120.7(4) . . no
C49 C50 C51 121.9(5) . . no
C50 C51 C52 117.5(5) . . no
C50 C51 C54 121.2(5) . . no
C52 C51 C54 121.3(5) . . no
C51 C52 C53 120.7(4) . . no
C48 C53 C52 121.2(4) . . no
C51 C54 C55 114.4(5) . . no
C54 C55 C56 112.9(5) . . no
C55 C56 C57 114.1(6) . . 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 119.00 . . no
C13 C12 H12 120.00 . . no
C8 C13 H13 120.00 . . no
C12 C13 H13 120.00 . . no
C11 C14 H14A 109.00 . . no
C11 C14 H14B 109.00 . . no
C11 C14 H14C 107.00 . . no
C11 C14 H14D 107.00 . . no
C15 C14 H14A 109.00 . . no
C15 C14 H14B 109.00 . . no
H14A C14 H14B 108.00 . . no
C15A C14 H14C 108.00 . . no
C15A C14 H14D 111.00 . . no
H14C C14 H14D 107.00 . . no
C14 C15 H15A 107.00 . . no
C14 C15 H15B 107.00 . . no
C16 C15 H15A 107.00 . . no
C16 C15 H15B 107.00 . . no
H15A C15 H15B 107.00 . . no
C16A C15A H15C 110.00 . . no
C16A C15A H15D 110.00 . . no
H15C C15A H15D 108.00 . . no
C14 C15A H15D 110.00 . . no
C14 C15A H15C 110.00 . . no
H16A C16 H16B 108.00 . . no
C17 C16 H16B 110.00 . . no
C15 C16 H16A 110.00 . . no
C15 C16 H16B 110.00 . . no
C17 C16 H16A 109.00 . . no
C15A C16A H16D 109.00 . . no
C15A C16A H16E 109.00 . . no
C17A C16A H16D 109.00 . . no
C17A C16A H16E 109.00 . . no
H16D C16A H16E 108.00 . . no
C16 C17 H17C 109.00 . . no
C16 C17 H17A 110.00 . . no
C16 C17 H17B 110.00 . . no
H17B C17 H17C 109.00 . . no
H17A C17 H17B 109.00 . . no
H17A C17 H17C 109.00 . . no
C16A C17A H17D 109.00 . . no
H17D C17A H17E 110.00 . . no
C16A C17A H17E 109.00 . . no
C16A C17A H17F 109.00 . . no
H17D C17A H17F 110.00 . . no
H17E C17A H17F 109.00 . . no
C18 C19 H19 120.00 . . no
C20 C19 H19 120.00 . . no
C19 C20 H20 119.00 . . no
C21 C20 H20 119.00 . . no
C23 C22 H22 119.00 . . no
C21 C22 H22 119.00 . . no
C18 C23 H23 119.00 . . no
C22 C23 H23 119.00 . . no
C25 C24 H24B 108.00 . . no
C25 C24 H24A 108.00 . . no
C21 C24 H24A 108.00 . . no
H24A C24 H24B 107.00 . . no
C21 C24 H24B 108.00 . . no
C24 C25 H25B 109.00 . . no
C24 C25 H25C 106.00 . . no
C24 C25 H25D 106.00 . . no
C26 C25 H25A 109.00 . . no
C26 C25 H25B 109.00 . . no
H25A C25 H25B 108.00 . . no
C24 C25 H25A 109.00 . . no
C26A C25 H25D 106.00 . . no
H25C C25 H25D 106.00 . . no
C26A C25 H25C 105.00 . . no
C25 C26 H26A 109.00 . . no
C27 C26 H26A 109.00 . . no
C27 C26 H26B 109.00 . . no
C25 C26 H26B 109.00 . . no
H26A C26 H26B 108.00 . . no
C25 C26A H26D 102.00 . . no
C27A C26A H26C 102.00 . . no
C27A C26A H26D 102.00 . . no
H26C C26A H26D 105.00 . . no
C25 C26A H26C 102.00 . . no
H27B C27 H27C 109.00 . . no
C26 C27 H27B 110.00 . . no
H27A C27 H27C 110.00 . . no
C26 C27 H27A 109.00 . . no
C26 C27 H27C 109.00 . . no
H27A C27 H27B 109.00 . . no
C26A C27A H27F 110.00 . . no
C26A C27A H27D 109.00 . . no
C26A C27A H27E 109.00 . . no
H27D C27A H27E 109.00 . . no
H27D C27A H27F 110.00 . . no
H27E C27A H27F 109.00 . . no
C28 C29 H29 120.00 . . no
C30 C29 H29 120.00 . . no
C31 C30 H30 119.00 . . no
C29 C30 H30 119.00 . . no
C33 C32 H32 119.00 . . no
C31 C32 H32 119.00 . . no
C28 C33 H33 120.00 . . no
C32 C33 H33 120.00 . . no
C35 C34 H34B 109.00 . . no
H34A C34 H34B 108.00 . . no
C31 C34 H34B 109.00 . . no
C35 C34 H34A 109.00 . . no
C31 C34 H34A 109.00 . . no
C34 C35 H35A 109.00 . . no
C34 C35 H35B 109.00 . . no
H35A C35 H35B 108.00 . . no
C36 C35 H35A 109.00 . . no
C36 C35 H35B 109.00 . . no
C37 C36 H36A 109.00 . . no
C37 C36 H36B 109.00 . . no
H36A C36 H36B 108.00 . . no
C35 C36 H36A 109.00 . . no
C35 C36 H36B 109.00 . . no
C36 C37 H37A 110.00 . . no
H37A C37 H37B 109.00 . . no
H37A C37 H37C 110.00 . . no
H37B C37 H37C 109.00 . . no
C36 C37 H37C 109.00 . . no
C36 C37 H37B 109.00 . . no
C40 C39 H39 120.00 . . no
C38 C39 H39 120.00 . . no
C41 C40 H40 119.00 . . no
C39 C40 H40 119.00 . . no
C41 C42 H42 119.00 . . no
C43 C42 H42 119.00 . . no
C38 C43 H43 120.00 . . no
C42 C43 H43 119.00 . . no
C41 C44 H44A 109.00 . . no
C41 C44 H44B 109.00 . . no
H44A C44 H44B 108.00 . . no
C45 C44 H44A 109.00 . . no
C45 C44 H44B 109.00 . . no
C44 C45 H45A 109.00 . . no
C46 C45 H45B 109.00 . . no
C44 C45 H45B 109.00 . . no
C46 C45 H45A 109.00 . . no
H45A C45 H45B 108.00 . . no
H46A C46 H46B 108.00 . . no
C47 C46 H46B 109.00 . . no
C45 C46 H46A 109.00 . . no
C45 C46 H46B 109.00 . . no
C47 C46 H46A 109.00 . . no
C46 C47 H47C 110.00 . . no
H47A C47 H47B 109.00 . . no
C46 C47 H47B 109.00 . . no
C46 C47 H47A 110.00 . . no
H47A C47 H47C 109.00 . . no
H47B C47 H47C 109.00 . . no
C50 C49 H49 120.00 . . no
C48 C49 H49 120.00 . . no
C49 C50 H50 119.00 . . no
C51 C50 H50 119.00 . . no
C51 C52 H52 120.00 . . no
C53 C52 H52 120.00 . . no
C52 C53 H53 119.00 . . no
C48 C53 H53 119.00 . . no
C51 C54 H54B 109.00 . . no
C55 C54 H54A 109.00 . . no
C55 C54 H54B 109.00 . . no
H54A C54 H54B 108.00 . . no
C51 C54 H54A 109.00 . . no
C56 C55 H55B 109.00 . . no
H55A C55 H55B 108.00 . . no
C54 C55 H55B 109.00 . . no
C56 C55 H55A 109.00 . . no
C54 C55 H55A 109.00 . . no
C55 C56 H56A 109.00 . . no
C55 C56 H56B 109.00 . . no
H56A C56 H56B 108.00 . . no
C57 C56 H56A 109.00 . . no
C57 C56 H56B 109.00 . . no
C56 C57 H57C 109.00 . . no
H57A C57 H57B 109.00 . . no
H57A C57 H57C 110.00 . . no
H57B C57 H57C 109.00 . . no
C56 C57 H57A 109.00 . . no
C56 C57 H57B 109.00 . . no
Cl1 C58 Cl2 111.5(4) . . 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
As1 As2 2.4356(7) . yes
As1 Fe1 2.4315(7) . yes
As1 As2 2.4638(7) 2_655 yes
As2 As2 2.3976(9) 2_655 yes
Fe1 C1 1.774(5) . yes
Fe1 C2 1.771(4) . yes
Fe1 C3 2.178(4) . yes
Fe1 C4 2.120(5) . yes
Fe1 C5 2.125(4) . yes
Fe1 C6 2.124(4) . yes
Fe1 C7 2.131(4) . yes
Cl1 C58 1.769(7) . yes
Cl2 C58 1.747(8) . yes
O1 C1 1.142(6) . yes
O2 C2 1.137(5) . yes
C3 C4 1.429(6) . no
C3 C7 1.429(6) . no
C3 C8 1.498(5) . no
C4 C5 1.446(6) . no
C4 C18 1.492(7) . no
C5 C6 1.417(7) . no
C5 C28 1.490(6) . no
C6 C38 1.487(6) . no
C6 C7 1.452(5) . no
C7 C48 1.497(7) . no
C8 C13 1.388(7) . no
C8 C9 1.396(6) . no
C9 C10 1.405(6) . no
C10 C11 1.380(8) . no
C11 C14 1.519(7) . no
C11 C12 1.392(8) . no
C12 C13 1.398(7) . no
C14 C15A 1.51(2) . no
C14 C15 1.535(15) . no
C15 C16 1.53(2) . no
C15A C16A 1.51(3) . no
C16 C17 1.50(3) . no
C16A C17A 1.51(3) . no
C18 C19 1.392(6) . no
C18 C23 1.382(7) . no
C19 C20 1.381(7) . no
C20 C21 1.404(7) . no
C21 C24 1.519(9) . no
C21 C22 1.377(8) . no
C22 C23 1.387(7) . no
C24 C25 1.471(11) . no
C25 C26A 1.52(3) . no
C25 C26 1.422(17) . no
C26 C27 1.531(17) . no
C26A C27A 1.52(5) . no
C28 C29 1.385(6) . no
C28 C33 1.396(5) . no
C29 C30 1.397(6) . no
C30 C31 1.388(6) . no
C31 C32 1.393(6) . no
C31 C34 1.515(6) . no
C32 C33 1.389(6) . no
C34 C35 1.528(7) . no
C35 C36 1.527(7) . no
C36 C37 1.515(8) . no
C38 C43 1.400(6) . no
C38 C39 1.391(6) . no
C39 C40 1.385(6) . no
C40 C41 1.399(6) . no
C41 C42 1.376(7) . no
C41 C44 1.505(6) . no
C42 C43 1.383(6) . no
C44 C45 1.522(6) . no
C45 C46 1.524(7) . no
C46 C47 1.509(7) . no
C48 C53 1.386(6) . no
C48 C49 1.374(7) . no
C49 C50 1.385(8) . no
C50 C51 1.384(7) . no
C51 C54 1.521(8) . no
C51 C52 1.379(7) . no
C52 C53 1.393(7) . no
C54 C55 1.510(8) . no
C55 C56 1.529(8) . no
C56 C57 1.512(12) . no
C9 H9 0.9300 . no
C10 H10 0.9300 . no
C12 H12 0.9300 . no
C13 H13 0.9300 . no
C14 H14C 0.9700 . no
C14 H14D 0.9700 . no
C14 H14B 0.9700 . no
C14 H14A 0.9700 . no
C15 H15A 0.9700 . no
C15 H15B 0.9700 . no
C15A H15D 0.9700 . no
C15A H15C 0.9700 . no
C16 H16A 0.9700 . no
C16 H16B 0.9700 . no
C16A H16E 0.9700 . no
C16A H16D 0.9700 . no
C17 H17C 0.9600 . no
C17 H17A 0.9600 . no
C17 H17B 0.9600 . no
C17A H17F 0.9600 . no
C17A H17E 0.9600 . no
C17A H17D 0.9600 . no
C19 H19 0.9300 . no
C20 H20 0.9300 . no
C22 H22 0.9300 . no
C23 H23 0.9300 . no
C24 H24A 0.9700 . no
C24 H24B 0.9700 . no
C25 H25A 0.9700 . no
C25 H25C 0.9700 . no
C25 H25B 0.9700 . no
C25 H25D 0.9700 . no
C26 H26A 0.9700 . no
C26 H26B 0.9700 . no
C26A H26C 0.9700 . no
C26A H26D 0.9700 . no
C27 H27C 0.9600 . no
C27 H27A 0.9600 . no
C27 H27B 0.9600 . no
C27A H27F 0.9500 . no
C27A H27D 0.9600 . no
C27A H27E 0.9700 . no
C29 H29 0.9300 . no
C30 H30 0.9300 . no
C32 H32 0.9300 . no
C33 H33 0.9300 . no
C34 H34B 0.9700 . no
C34 H34A 0.9700 . no
C35 H35B 0.9700 . no
C35 H35A 0.9700 . no
C36 H36B 0.9700 . no
C36 H36A 0.9700 . no
C37 H37A 0.9600 . no
C37 H37C 0.9600 . no
C37 H37B 0.9600 . no
C39 H39 0.9300 . no
C40 H40 0.9300 . no
C42 H42 0.9300 . no
C43 H43 0.9300 . no
C44 H44A 0.9700 . no
C44 H44B 0.9700 . no
C45 H45B 0.9700 . no
C45 H45A 0.9700 . no
C46 H46A 0.9700 . no
C46 H46B 0.9700 . no
C47 H47A 0.9600 . no
C47 H47B 0.9600 . no
C47 H47C 0.9600 . no
C49 H49 0.9300 . no
C50 H50 0.9300 . no
C52 H52 0.9300 . no
C53 H53 0.9300 . no
C54 H54A 0.9700 . no
C54 H54B 0.9700 . no
C55 H55B 0.9700 . no
C55 H55A 0.9700 . no
C56 H56A 0.9700 . no
C56 H56B 0.9700 . no
C57 H57C 0.9600 . no
C57 H57A 0.9600 . no
C57 H57B 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
As1 C1 3.001(4) . no
As1 C2 2.968(4) . no
As1 C3 3.158(4) . no
As1 C4 3.616(4) . no
As1 C7 3.613(3) . no
As1 C8 3.318(4) . no
As1 C9 3.241(4) . no
As2 O2 3.399(3) 2_655 no
As2 Cl2 3.728(3) . no
As1 H19 3.0400 . no
As1 H9 2.9300 . no
As2 H46B 3.0800 7_555 no
Fe1 H19 3.3400 . no
Fe1 H39 3.4400 . no
Fe1 H49 3.3800 . no
Cl1 C27A 3.34(5) 1_455 no
Cl2 C27A 3.48(4) 1_455 no
Cl2 As2 3.728(3) . no
Cl2 C17A 3.33(2) 5_455 no
Cl2 C26A 3.41(3) 1_455 no
Cl1 H27D 2.9700 1_455 no
Cl1 H37B 3.0900 3_655 no
Cl1 H27E 2.8100 1_455 no
Cl1 H14B 3.0500 2_655 no
Cl1 H9 3.0800 . no
Cl1 H10 3.0600 . no
Cl2 H27D 3.0500 1_455 no
Cl2 H17D 2.4900 5_455 no
Cl2 H20 3.0800 2_655 no
Cl2 H26C 2.5500 1_455 no
O2 As2 3.399(3) 2_655 no
O2 C29 3.411(5) . no
O2 C37 3.311(7) 7_655 no
O1 H49 2.7000 . no
O1 H17E 2.6300 5_455 no
O2 H29 2.6300 . no
O2 H37C 2.8300 7_655 no
O2 H47A 2.9100 8_555 no
C1 C5 3.461(6) . no
C1 As1 3.001(4) . no
C1 As2 3.557(4) . no
C1 O2 3.409(6) . no
C1 C2 2.526(7) . no
C1 C38 3.338(5) . no
C1 C6 2.904(6) . no
C1 C7 3.013(6) . no
C1 C39 3.499(6) . no
C1 C49 3.354(7) . no
C2 C1 2.526(7) . no
C2 C19 3.536(7) . no
C2 As1 2.968(4) . no
C2 O1 3.415(6) . no
C2 C4 2.977(6) . no
C2 C5 2.915(6) . no
C2 C6 3.480(6) . no
C2 C18 3.474(6) . no
C2 C28 3.450(6) . no
C2 C29 3.307(6) . no
C2 As2 3.370(4) 2_655 no
C3 C18 2.621(7) . no
C3 C5 2.318(5) . no
C3 As1 3.158(4) . no
C3 C48 2.620(7) . no
C3 C6 2.318(5) . no
C4 C6 2.319(6) . no
C4 C28 2.609(5) . no
C4 C8 2.606(6) . no
C4 C2 2.977(6) . no
C4 As1 3.616(4) . no
C4 C7 2.323(7) . no
C5 C18 2.600(6) . no
C5 C38 2.585(7) . no
C5 C2 2.915(6) . no
C5 C1 3.461(6) . no
C5 C3 2.318(5) . no
C5 C7 2.325(6) . no
C6 C2 3.480(6) . no
C6 C48 2.611(6) . no
C6 C3 2.318(5) . no
C6 C1 2.904(6) . no
C6 C28 2.587(6) . no
C6 C4 2.319(6) . no
C7 As1 3.613(3) . no
C7 C1 3.013(6) . no
C7 C38 2.616(5) . no
C7 C4 2.323(7) . no
C7 C5 2.325(6) . no
C7 C8 2.600(6) . no
C8 C53 3.352(6) . no
C8 C19 3.536(6) . no
C9 C53 3.248(6) . no
C9 As1 3.241(4) . no
C9 C48 3.181(6) . no
C13 C19 3.369(6) . no
C13 C18 3.122(6) . no
C17 C17 3.28(2) 2_655 no
C17A Cl2 3.33(2) 5_545 no
C18 C29 3.306(6) . no
C18 C13 3.122(6) . no
C19 C2 3.536(7) . no
C19 C13 3.369(6) . no
C19 C8 3.536(6) . no
C20 C26 3.545(13) . no
C20 C36 3.600(7) 7_655 no
C23 C29 3.289(6) . no
C23 C28 3.217(6) . no
C26 C20 3.545(13) . no
C26A Cl2 3.41(3) 1_655 no
C27A Cl2 3.48(4) 1_655 no
C27A Cl1 3.34(5) 1_655 no
C28 C23 3.217(6) . no
C28 C39 3.229(7) . no
C29 C23 3.289(6) . no
C29 O2 3.411(5) . no
C29 C18 3.306(6) . no
C29 C2 3.307(6) . no
C33 C38 3.173(7) . no
C33 C39 3.202(7) . no
C36 C20 3.600(7) 7_655 no
C37 O2 3.311(7) 7_655 no
C38 C33 3.173(7) . no
C38 C49 3.462(6) . no
C39 C1 3.499(6) . no
C39 C28 3.229(7) . no
C39 C33 3.202(7) . no
C40 C40 3.439(6) 7_555 no
C43 C49 3.413(7) . no
C43 C48 3.175(6) . no
C48 C43 3.175(6) . no
C48 C9 3.181(6) . no
C49 C38 3.462(6) . no
C49 C1 3.354(7) . no
C49 C43 3.413(7) . no
C53 C8 3.352(6) . no
C53 C9 3.248(6) . no
C1 H49 2.6000 . no
C2 H29 2.6700 . no
C3 H53 3.0000 . no
C4 H13 2.8100 . no
C5 H39 3.0000 . no
C5 H23 2.9700 . no
C6 H33 2.8500 . no
C7 H43 2.9300 . no
C7 H9 2.9400 . no
C8 H53 2.9900 . no
C11 H32 2.9100 3_655 no
C12 H32 3.0000 3_655 no
C12 H15B 2.7900 . no
C12 H58A 2.9800 2_655 no
C13 H33 2.8800 3_655 no
C14 H17C 2.7600 . no
C15 H12 3.0200 . no
C15 H32 3.0500 3_655 no
C15A H32 3.0700 3_655 no
C17 H17B 2.8200 2_655 no
C17 H17C 3.0000 2_655 no
C17 H14A 2.8800 . no
C18 H13 2.5600 . no
C18 H29 3.0100 . no
C19 H13 2.9900 . no
C20 H36B 3.0600 7_655 no
C21 H26A 2.8000 . no
C21 H36B 3.0500 7_655 no
C22 H25A 3.0300 . no
C22 H25D 2.9800 . no
C23 H13 2.9700 . no
C23 H43 2.9300 3_655 no
C24 H17F 2.8400 5_555 no
C27 H46A 3.0700 3_655 no
C27A H47B 2.9300 4_655 no
C28 H39 2.9100 . no
C28 H23 2.8500 . no
C32 H53 2.9600 3_655 no
C32 H35A 2.8000 . no
C33 H53 2.8700 3_655 no
C35 H32 2.9200 . no
C37 H16D 3.0200 4_554 no
C38 H33 2.7400 . no
C39 H40 2.9400 7_555 no
C39 H33 3.0300 . no
C40 H40 2.8900 7_555 no
C41 H56B 2.9900 3_555 no
C42 H56B 2.9500 3_555 no
C42 H45A 3.0000 . no
C45 H12 2.8800 3_655 no
C46 H47A 3.0900 2_554 no
C47 H46A 3.1000 2_554 no
C48 H9 2.7300 . no
C48 H43 2.6900 . no
C52 H55A 3.0400 . no
C52 H35B 3.0000 3_655 no
C53 H23 2.8400 3_655 no
C53 H9 3.0300 . no
C53 H43 2.9600 . no
H9 Cl1 3.0800 . no
H9 As1 2.9300 . no
H9 C53 3.0300 . no
H9 C7 2.9400 . no
H9 C48 2.7300 . no
H10 Cl1 3.0600 . no
H10 H14A 2.3800 . no
H10 H14D 2.4400 . no
H12 H45B 2.5000 3_655 no
H12 H14C 2.4600 . no
H12 H45A 2.3800 3_655 no
H12 H15B 2.4500 . no
H12 C45 2.8800 3_655 no
H12 C15 3.0200 . no
H13 C18 2.5600 . no
H13 C19 2.9900 . no
H13 C4 2.8100 . no
H13 C23 2.9700 . no
H14A H17C 2.3100 . no
H14A C17 2.8800 . no
H14A H10 2.3800 . no
H14B Cl1 3.0500 2_655 no
H14B H37B 2.5600 4_555 no
H14C H12 2.4600 . no
H14C H47C 2.5100 3_655 no
H14C H16D 2.2400 . no
H14D H10 2.4400 . no
H15A H17B 2.5200 . no
H15A H32 2.4900 3_655 no
H15B H45B 2.4900 3_655 no
H15B C12 2.7900 . no
H15B H12 2.4500 . no
H15C H35A 2.5500 3_655 no
H15D H17E 2.3800 . no
H16B H47C 2.5700 3_655 no
H16D C37 3.0200 4_555 no
H16D H37A 2.4900 4_555 no
H16D H14C 2.2400 . no
H17B H15A 2.5200 . no
H17B C17 2.8200 2_655 no
H17B H17C 2.4500 2_655 no
H17B H24B 2.4300 5_445 no
H17C C14 2.7600 . no
H17C H14A 2.3100 . no
H17C C17 3.0000 2_655 no
H17C H17B 2.4500 2_655 no
H17D Cl2 2.4900 5_545 no
H17E H15D 2.3800 . no
H17E O1 2.6300 5_545 no
H17F H24B 2.5700 5_445 no
H17F C24 2.8400 5_445 no
H17F H24A 2.4200 5_445 no
H19 Fe1 3.3400 . no
H19 As1 3.0400 . no
H20 Cl2 3.0800 2_655 no
H20 H24B 2.3900 . no
H22 H24A 2.5800 . no
H23 C28 2.8500 . no
H23 C5 2.9700 . no
H23 C53 2.8400 3_655 no
H23 H53 2.5000 3_655 no
H24A H22 2.5800 . no
H24A H17F 2.4200 5_555 no
H24B H26B 2.2700 . no
H24B H26D 2.3900 . no
H24B H17B 2.4300 5_555 no
H24B H17F 2.5700 5_555 no
H24B H20 2.3900 . no
H25A H27C 2.5600 . no
H25A C22 3.0300 . no
H25B H27B 2.3600 . no
H25C H50 2.5900 1_655 no
H25D C22 2.9800 . no
H25D H42 2.5800 3_655 no
H26A C21 2.8000 . no
H26B H24B 2.2700 . no
H26C Cl2 2.5500 1_655 no
H26D H26D 2.5700 2_755 no
H26D H24B 2.3900 . no
H27A H46A 2.3700 3_655 no
H27B H25B 2.3600 . no
H27C H44B 2.5100 3_655 no
H27C H25A 2.5600 . no
H27D Cl1 2.9700 1_655 no
H27D H47B 2.5900 4_655 no
H27D Cl2 3.0500 1_655 no
H27E Cl1 2.8100 1_655 no
H29 C2 2.6700 . no
H29 C18 3.0100 . no
H29 O2 2.6300 . no
H29 H36B 2.5200 7_655 no
H30 H35B 2.4600 7_655 no
H30 H34A 2.3600 . no
H32 H35A 2.3700 . no
H32 C35 2.9200 . no
H32 C15A 3.0700 3_655 no
H32 C12 3.0000 3_655 no
H32 C15 3.0500 3_655 no
H32 C11 2.9100 3_655 no
H32 H15A 2.4900 3_655 no
H33 C6 2.8500 . no
H33 C38 2.7400 . no
H33 C39 3.0300 . no
H33 C13 2.8800 3_655 no
H34A H30 2.3600 . no
H34A H36B 2.5300 . no
H34B H36A 2.5300 . no
H34B H57B 2.4900 5_555 no
H35A H32 2.3700 . no
H35A H15C 2.5500 3_655 no
H35A H37B 2.5600 . no
H35A C32 2.8000 . no
H35B H37C 2.5200 . no
H35B C52 3.0000 3_655 no
H35B H52 2.3700 3_655 no
H35B H30 2.4600 7_655 no
H36A H34B 2.5300 . no
H36B H34A 2.5300 . no
H36B C20 3.0600 7_655 no
H36B C21 3.0500 7_655 no
H36B H29 2.5200 7_655 no
H37A H16D 2.4900 4_554 no
H37B H35A 2.5600 . no
H37B Cl1 3.0900 3_655 no
H37B H14B 2.5600 4_554 no
H37C H35B 2.5200 . no
H37C O2 2.8300 7_655 no
H39 Fe1 3.4400 . no
H39 C28 2.9100 . no
H39 C5 3.0000 . no
H40 H44A 2.4100 . no
H40 H40 2.5600 7_555 no
H40 C39 2.9400 7_555 no
H40 C40 2.8900 7_555 no
H42 H44B 2.5200 . no
H42 H25D 2.5800 3_655 no
H43 C7 2.9300 . no
H43 C48 2.6900 . no
H43 C23 2.9300 3_655 no
H43 C53 2.9600 . no
H44A H40 2.4100 . no
H44A H46B 2.5900 . no
H44B H46A 2.5800 . no
H44B H42 2.5200 . no
H44B H27C 2.5100 3_655 no
H45A H47B 2.5100 . no
H45A C42 3.0000 . no
H45A H12 2.3800 3_655 no
H45B H15B 2.4900 3_655 no
H45B H47C 2.5300 . no
H45B H12 2.5000 3_655 no
H46A H47A 2.3900 2_554 no
H46A H44B 2.5800 . no
H46A C47 3.1000 2_554 no
H46A C27 3.0700 3_655 no
H46A H27A 2.3700 3_655 no
H46B As2 3.0800 7_555 no
H46B H44A 2.5900 . no
H47A C46 3.0900 2_554 no
H47A O2 2.9100 8_454 no
H47A H46A 2.3900 2_554 no
H47B H45A 2.5100 . no
H47B H27D 2.5900 4_454 no
H47B C27A 2.9300 4_454 no
H47C H16B 2.5700 3_655 no
H47C H45B 2.5300 . no
H47C H14C 2.5100 3_655 no
H49 Fe1 3.3800 . no
H49 O1 2.7000 . no
H49 C1 2.6000 . no
H50 H25C 2.5900 1_455 no
H50 H54B 2.3800 . no
H52 H54A 2.5800 . no
H52 H35B 2.3700 3_655 no
H53 C8 2.9900 . no
H53 C3 3.0000 . no
H53 C32 2.9600 3_655 no
H53 C33 2.8700 3_655 no
H53 H23 2.5000 3_655 no
H54A H52 2.5800 . no
H54A H56A 2.5200 . no
H54B H50 2.3800 . no
H54B H56B 2.5200 . no
H55A C52 3.0400 . no
H55A H57B 2.5600 . no
H56A H54A 2.5200 . no
H56B H54B 2.5200 . no
H56B C41 2.9900 3_555 no
H56B C42 2.9500 3_555 no
H57B H55A 2.5600 . no
H57B H34B 2.4900 5_445 no
H58A C12 2.9800 2_655 no
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
Fe1 As1 As2 As1 -167.06(3) . . 2_655 no
Fe1 As1 As2 As2 -103.44(3) . . 2_655 no
As2 As1 As2 As1 -63.62(2) 2_655 . 2_655 no
As2 As1 As2 As1 64.99(2) . 2_655 2_655 no
Fe1 As1 As2 As2 103.66(3) . 2_655 . no
Fe1 As1 As2 As1 168.65(3) . 2_655 2_655 no
As2 As1 Fe1 C7 164.26(14) 2_655 . . no
As2 As1 Fe1 C4 159.48(12) . . . no
As2 As1 Fe1 C1 -30.81(15) . . . no
As2 As1 Fe1 C1 -94.85(15) 2_655 . . no
As2 As1 Fe1 C2 60.11(16) . . . no
As2 As1 Fe1 C2 -3.94(16) 2_655 . . no
As2 As1 Fe1 C3 -166.16(13) . . . no
As2 As1 Fe1 C3 129.79(13) 2_655 . . no
As2 As1 Fe1 C5 95.0(2) 2_655 . . no
As2 As1 Fe1 C4 95.43(12) 2_655 . . no
As2 As1 Fe1 C5 159.1(2) . . . no
As2 As1 Fe1 C7 -131.69(14) . . . no
As2 As1 Fe1 C6 -130.6(2) . . . no
As2 As1 Fe1 C6 165.4(2) 2_655 . . no
As1 As2 As2 As1 89.03(2) 2_655 2_655 . no
As1 As2 As2 As1 -89.03(2) . 2_655 2_655 no
As1 Fe1 C3 C4 -119.6(2) . . . no
C1 Fe1 C3 C4 154.6(3) . . . no
C2 Fe1 C3 C4 -35.3(3) . . . no
C5 Fe1 C3 C4 39.2(2) . . . no
C6 Fe1 C3 C4 82.3(3) . . . no
C7 Fe1 C3 C4 121.5(3) . . . no
As1 Fe1 C3 C7 118.9(2) . . . no
C1 Fe1 C3 C7 33.1(3) . . . no
C2 Fe1 C3 C7 -156.8(3) . . . no
C4 Fe1 C3 C7 -121.5(3) . . . no
C5 Fe1 C3 C7 -82.4(3) . . . no
C6 Fe1 C3 C7 -39.2(2) . . . no
As1 Fe1 C3 C8 -0.2(4) . . . no
C1 Fe1 C3 C8 -86.0(5) . . . no
C2 Fe1 C3 C8 84.1(5) . . . no
C4 Fe1 C3 C8 119.4(5) . . . no
C5 Fe1 C3 C8 158.6(5) . . . no
C6 Fe1 C3 C8 -158.3(5) . . . no
C7 Fe1 C3 C8 -119.1(6) . . . no
C5 Fe1 C7 C6 -37.1(3) . . . no
As1 Fe1 C7 C48 60.0(4) . . . no
C1 Fe1 C7 C48 -32.4(4) . . . no
C3 Fe1 C7 C48 124.6(4) . . . no
C4 Fe1 C7 C48 160.3(4) . . . no
C5 Fe1 C7 C48 -156.0(4) . . . no
C6 Fe1 C7 C48 -118.9(5) . . . no
C7 Fe1 C5 C28 159.0(5) . . . no
C5 Fe1 C6 C38 -120.7(5) . . . no
C7 Fe1 C6 C38 120.6(5) . . . no
C6 Fe1 C4 C3 -79.4(2) . . . no
C7 Fe1 C4 C3 -35.6(2) . . . no
As1 Fe1 C4 C5 -179.6(2) . . . no
C2 Fe1 C4 C5 -88.7(3) . . . no
C3 Fe1 C4 C5 116.4(3) . . . no
C6 Fe1 C4 C5 37.0(2) . . . no
C7 Fe1 C4 C5 80.8(3) . . . no
As1 Fe1 C4 C18 -60.8(4) . . . no
C2 Fe1 C4 C18 30.1(4) . . . no
C3 Fe1 C4 C18 -124.7(4) . . . no
C5 Fe1 C4 C18 118.8(5) . . . no
As1 Fe1 C5 C4 0.6(4) . . . no
As1 Fe1 C4 C3 64.0(2) . . . no
C2 Fe1 C4 C3 154.9(2) . . . no
C5 Fe1 C4 C3 -116.4(3) . . . no
C3 Fe1 C5 C4 -38.2(2) . . . no
C6 Fe1 C5 C4 -118.8(3) . . . no
C7 Fe1 C5 C4 -80.9(3) . . . no
As1 Fe1 C5 C6 119.4(2) . . . no
C1 Fe1 C5 C6 -48.5(3) . . . no
C2 Fe1 C5 C6 -144.1(3) . . . no
C3 Fe1 C5 C6 80.6(2) . . . no
C4 Fe1 C5 C6 118.8(3) . . . no
C7 Fe1 C5 C6 38.0(2) . . . no
As1 Fe1 C5 C28 -119.5(4) . . . no
C1 Fe1 C5 C28 72.5(5) . . . no
C6 Fe1 C4 C18 155.9(4) . . . no
C7 Fe1 C4 C18 -160.4(4) . . . no
C4 Fe1 C6 C38 -158.6(4) . . . no
C2 Fe1 C5 C4 97.1(3) . . . no
As1 Fe1 C6 C5 -120.4(2) . . . no
C1 Fe1 C6 C5 141.9(3) . . . no
C2 Fe1 C6 C5 46.3(3) . . . no
C3 Fe1 C6 C5 -80.6(3) . . . no
C4 Fe1 C6 C5 -37.8(2) . . . no
C7 Fe1 C6 C5 -118.7(4) . . . no
As1 Fe1 C6 C7 -1.7(4) . . . no
C1 Fe1 C6 C7 -99.5(3) . . . no
C2 Fe1 C6 C7 165.0(3) . . . no
C3 Fe1 C6 C7 38.1(3) . . . no
C4 Fe1 C6 C7 80.8(3) . . . no
C2 Fe1 C5 C28 -23.1(5) . . . no
C3 Fe1 C5 C28 -158.4(5) . . . no
C1 Fe1 C5 C4 -167.3(3) . . . no
C6 Fe1 C5 C28 121.1(5) . . . no
C3 Fe1 C6 C38 158.7(4) . . . no
As1 Fe1 C7 C6 179.0(2) . . . no
C1 Fe1 C7 C6 86.5(3) . . . no
As1 Fe1 C7 C3 -64.5(2) . . . no
C1 Fe1 C7 C3 -157.0(2) . . . no
C4 Fe1 C7 C3 35.7(2) . . . no
C5 Fe1 C7 C3 79.4(3) . . . no
C6 Fe1 C7 C3 116.5(4) . . . no
C5 Fe1 C6 C7 118.7(4) . . . no
As1 Fe1 C6 C38 118.9(3) . . . no
C3 Fe1 C7 C6 -116.5(4) . . . no
C2 Fe1 C6 C38 -74.4(5) . . . no
C1 Fe1 C6 C38 21.2(4) . . . no
C4 Fe1 C5 C28 -120.2(5) . . . no
C4 Fe1 C7 C6 -80.8(3) . . . no
C4 C3 C7 C6 4.7(4) . . . no
C4 C3 C7 C48 173.4(4) . . . no
C4 C3 C8 C13 -34.5(6) . . . no
C4 C3 C7 Fe1 -56.8(3) . . . no
C8 C3 C4 C5 169.8(4) . . . no
C8 C3 C7 C48 -1.5(6) . . . no
C8 C3 C7 Fe1 128.3(4) . . . no
Fe1 C3 C8 C13 -127.4(4) . . . no
C4 C3 C8 C9 149.4(4) . . . no
C8 C3 C4 Fe1 -128.1(4) . . . no
C7 C3 C8 C9 -36.6(6) . . . no
C8 C3 C7 C6 -170.2(4) . . . no
C7 C3 C8 C13 139.6(4) . . . no
Fe1 C3 C8 C9 56.5(6) . . . no
Fe1 C3 C7 C6 61.5(2) . . . no
Fe1 C3 C7 C48 -129.8(4) . . . no
C8 C3 C4 C18 -2.1(6) . . . no
C7 C3 C4 C18 -177.0(4) . . . no
Fe1 C3 C4 C18 126.0(4) . . . no
C7 C3 C4 Fe1 57.1(3) . . . no
Fe1 C3 C4 C5 -62.1(3) . . . no
C7 C3 C4 C5 -5.0(4) . . . no
C18 C4 C5 C6 175.6(4) . . . no
C3 C4 C5 C28 -167.2(4) . . . no
C18 C4 C5 Fe1 -124.0(4) . . . no
C5 C4 C18 C19 126.7(4) . . . no
C5 C4 C18 C23 -53.4(6) . . . no
C18 C4 C5 C28 5.1(6) . . . no
Fe1 C4 C18 C19 35.3(6) . . . no
Fe1 C4 C18 C23 -144.8(3) . . . no
C3 C4 C18 C19 -62.6(6) . . . no
C3 C4 C5 Fe1 63.7(3) . . . no
Fe1 C4 C5 C28 129.1(4) . . . no
Fe1 C4 C5 C6 -60.4(3) . . . no
C3 C4 C18 C23 117.3(5) . . . no
C3 C4 C5 C6 3.4(4) . . . no
C4 C5 C6 C7 -0.5(4) . . . no
C28 C5 C6 C7 170.1(4) . . . no
C4 C5 C6 C38 -175.6(4) . . . no
C28 C5 C6 Fe1 -129.5(4) . . . no
C4 C5 C6 Fe1 60.0(3) . . . no
C4 C5 C28 C29 -52.7(6) . . . no
C4 C5 C28 C33 122.9(5) . . . no
C6 C5 C28 C29 138.3(5) . . . no
C6 C5 C28 C33 -46.0(6) . . . no
C28 C5 C6 C38 -5.0(6) . . . no
Fe1 C5 C28 C29 42.2(7) . . . no
Fe1 C5 C28 C33 -142.2(4) . . . no
Fe1 C5 C6 C38 124.4(4) . . . no
Fe1 C5 C6 C7 -60.5(3) . . . no
Fe1 C6 C7 C48 127.8(4) . . . no
C5 C6 C7 Fe1 60.6(3) . . . no
C5 C6 C7 C3 -2.6(4) . . . no
C5 C6 C7 C48 -171.6(4) . . . no
C38 C6 C7 Fe1 -124.3(4) . . . no
C38 C6 C7 C3 172.5(4) . . . no
Fe1 C6 C7 C3 -63.2(3) . . . no
Fe1 C6 C38 C39 49.0(6) . . . no
Fe1 C6 C38 C43 -138.6(4) . . . no
C5 C6 C38 C39 -44.0(6) . . . no
C5 C6 C38 C43 128.4(5) . . . no
C7 C6 C38 C39 141.7(4) . . . no
C7 C6 C38 C43 -45.9(6) . . . no
C38 C6 C7 C48 3.5(6) . . . no
Fe1 C7 C48 C49 28.9(6) . . . no
Fe1 C7 C48 C53 -155.7(3) . . . no
C3 C7 C48 C49 128.8(5) . . . no
C3 C7 C48 C53 -55.8(5) . . . no
C6 C7 C48 C49 -64.4(6) . . . no
C6 C7 C48 C53 111.0(5) . . . no
C3 C8 C9 C10 176.2(4) . . . no
C13 C8 C9 C10 0.0(6) . . . no
C3 C8 C13 C12 -176.5(4) . . . no
C9 C8 C13 C12 -0.2(6) . . . no
C8 C9 C10 C11 0.8(7) . . . no
C9 C10 C11 C12 -1.3(7) . . . no
C9 C10 C11 C14 -179.6(4) . . . no
C10 C11 C12 C13 1.1(7) . . . no
C14 C11 C12 C13 179.5(5) . . . no
C10 C11 C14 C15 112.7(8) . . . no
C12 C11 C14 C15 -65.6(9) . . . no
C11 C12 C13 C8 -0.4(7) . . . no
C11 C14 C15 C16 174.3(13) . . . no
C14 C15 C16 C17 60(2) . . . no
C4 C18 C19 C20 179.8(4) . . . no
C23 C18 C19 C20 -0.1(6) . . . no
C4 C18 C23 C22 -179.9(4) . . . no
C19 C18 C23 C22 0.1(6) . . . no
C18 C19 C20 C21 1.0(7) . . . no
C19 C20 C21 C22 -1.7(7) . . . no
C19 C20 C21 C24 176.2(5) . . . no
C20 C21 C22 C23 1.7(7) . . . no
C24 C21 C22 C23 -176.3(5) . . . no
C20 C21 C24 C25 105.6(8) . . . no
C22 C21 C24 C25 -76.6(9) . . . no
C21 C22 C23 C18 -0.9(7) . . . no
C21 C24 C25 C26 -66.1(11) . . . no
C24 C25 C26 C27 -168.1(10) . . . no
C5 C28 C29 C30 175.9(4) . . . no
C33 C28 C29 C30 0.3(7) . . . no
C5 C28 C33 C32 -175.8(4) . . . no
C29 C28 C33 C32 0.1(7) . . . no
C28 C29 C30 C31 -0.2(7) . . . no
C29 C30 C31 C32 -0.2(7) . . . no
C29 C30 C31 C34 179.2(4) . . . no
C30 C31 C32 C33 0.6(7) . . . no
C34 C31 C32 C33 -178.8(4) . . . no
C30 C31 C34 C35 123.2(5) . . . no
C32 C31 C34 C35 -57.4(6) . . . no
C31 C32 C33 C28 -0.6(7) . . . no
C31 C34 C35 C36 177.3(4) . . . no
C34 C35 C36 C37 177.0(4) . . . no
C6 C38 C39 C40 173.2(4) . . . no
C43 C38 C39 C40 0.6(7) . . . no
C6 C38 C43 C42 -173.7(4) . . . no
C39 C38 C43 C42 -1.0(7) . . . no
C38 C39 C40 C41 0.4(7) . . . no
C39 C40 C41 C42 -0.9(7) . . . no
C39 C40 C41 C44 -177.7(4) . . . no
C40 C41 C42 C43 0.6(7) . . . no
C44 C41 C42 C43 177.3(4) . . . no
C40 C41 C44 C45 96.9(5) . . . no
C42 C41 C44 C45 -79.8(6) . . . no
C41 C42 C43 C38 0.4(7) . . . no
C41 C44 C45 C46 -179.5(4) . . . no
C44 C45 C46 C47 -178.8(5) . . . no
C7 C48 C49 C50 175.8(4) . . . no
C53 C48 C49 C50 0.4(7) . . . no
C7 C48 C53 C52 -174.6(4) . . . no
C49 C48 C53 C52 1.1(6) . . . no
C48 C49 C50 C51 -1.0(8) . . . no
C49 C50 C51 C52 0.1(8) . . . no
C49 C50 C51 C54 -179.3(5) . . . no
C50 C51 C52 C53 1.3(7) . . . no
C54 C51 C52 C53 -179.3(4) . . . no
C50 C51 C54 C55 104.1(6) . . . no
C52 C51 C54 C55 -75.3(7) . . . no
C51 C52 C53 C48 -1.9(7) . . . no
C51 C54 C55 C56 -176.6(5) . . . no
C54 C55 C56 C57 -176.8(5) . . . no
