#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:36:34 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179022 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/20/4122064.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_4122064
loop_
_publ_author_name
'Riddell, Imogen A.'
'Ronson, Tanya K.'
'Clegg, Jack K.'
'Wood, Christopher S.'
'Bilbeisi, Rana A.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Cation- and Anion-Exchanges Induce Multiple Distinct Rearrangements
 within Metallosupramolecular Architectures.
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9491
_journal_page_last               9498
_journal_paper_doi               10.1021/ja504748g
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety
;
C144 H108 Fe4 N24, 4.375(As F6), 3.125(C S O3 F3), 0.5(C4 H10 O), 2(C H3 N)
;
_chemical_formula_sum            'C150 H119 As4.88 F38.62 Fe4 N26 O9.88 S3.12'
_chemical_formula_weight         3866.40
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                91.08(3)
_cell_angle_beta                 108.97(3)
_cell_angle_gamma                95.93(3)
_cell_formula_units_Z            2
_cell_length_a                   18.038(4)
_cell_length_b                   22.427(5)
_cell_length_c                   26.770(5)
_cell_measurement_reflns_used    272789
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     10171(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al. 1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_unetI/netI     0.1047
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            236692
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         2.302
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       block
_exptl_crystal_F_000             3885
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
included as triflate anions
;
_refine_diff_density_max         3.034
_refine_diff_density_min         -2.735
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1627
_refine_ls_number_reflns         46573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.2071
_refine_ls_R_factor_gt           0.1402
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1800P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3626
_refine_ls_wR_factor_ref         0.3926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22269
_reflns_number_total             46573
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja504748g_si_006.cif
_cod_data_source_block           squeezed
_cod_depositor_comments
;
The following automatic conversions were performed:
'__diffrn_radiation_source' tag replaced with
'_diffrn_radiation_source'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

 Adding full bibliography for 4122060--4122064.cif.
;
_cod_database_code               4122064
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5574(8) -0.0623(5) 0.2020(5) 0.116(2) Uani 1 1 d . . . . .
C2 C 0.5048(8) -0.0945(5) 0.2253(5) 0.116(2) Uani 1 1 d . . . . .
H2 H 0.4862 -0.0766 0.2507 0.140 Uiso 1 1 calc R U . . .
C3 C 0.4831(8) -0.1564(5) 0.2063(5) 0.116(2) Uani 1 1 d . . . . .
H3 H 0.4492 -0.1809 0.2203 0.140 Uiso 1 1 calc R U . . .
C4 C 0.5084(8) -0.1813(5) 0.1700(5) 0.116(2) Uani 1 1 d . . . . .
H4 H 0.4944 -0.2229 0.1604 0.140 Uiso 1 1 calc R U . . .
C5 C 0.5504(8) -0.1505(5) 0.1481(5) 0.116(2) Uani 1 1 d . . . . .
H5 H 0.5646 -0.1692 0.1209 0.140 Uiso 1 1 calc R U . . .
C6 C 0.5778(8) -0.0878(5) 0.1632(5) 0.116(2) Uani 1 1 d . . . . .
H6 H 0.6093 -0.0653 0.1462 0.140 Uiso 1 1 calc R U . . .
C7 C 0.5394(6) 0.0371(4) 0.1992(4) 0.072(3) Uani 1 1 d . . . . .
H7 H 0.4896 0.0256 0.1729 0.086 Uiso 1 1 calc R U . . .
C8 C 0.5650(5) 0.1001(3) 0.2173(3) 0.059(2) Uani 1 1 d . . . . .
C9 C 0.6669(4) 0.1620(3) 0.2775(3) 0.0420(15) Uani 1 1 d . . . . .
H9 H 0.7173 0.1671 0.3041 0.050 Uiso 1 1 calc R U . . .
C10 C 0.6265(4) 0.2119(3) 0.2641(3) 0.0478(17) Uani 1 1 d . . . . .
C11 C 0.5548(6) 0.2039(4) 0.2249(4) 0.080(3) Uani 1 1 d . . . . .
H11 H 0.5257 0.2371 0.2148 0.096 Uiso 1 1 calc R U . . .
C12 C 0.5243(5) 0.1481(3) 0.2000(4) 0.076(3) Uani 1 1 d . . . . .
H12 H 0.4760 0.1431 0.1713 0.091 Uiso 1 1 calc R U . . .
C13 C 0.6593(4) 0.2699(3) 0.2945(3) 0.0424(15) Uani 1 1 d . . . . .
C14 C 0.6584(4) 0.3234(3) 0.2673(3) 0.0447(16) Uani 1 1 d . . . . .
H14 H 0.6399 0.3207 0.2297 0.054 Uiso 1 1 calc R U . . .
C15 C 0.7064(4) 0.3811(3) 0.3460(3) 0.0419(15) Uani 1 1 d . . . . .
C16 C 0.7104(4) 0.3298(3) 0.3753(3) 0.0467(16) Uani 1 1 d . . . . .
H16 H 0.7285 0.3330 0.4129 0.056 Uiso 1 1 calc R U . . .
C17 C 0.6872(4) 0.2745(3) 0.3481(3) 0.0454(16) Uani 1 1 d . . . . .
H17 H 0.6907 0.2391 0.3673 0.055 Uiso 1 1 calc R U . . .
C18 C 0.7227(4) 0.4423(3) 0.3679(3) 0.0392(14) Uani 1 1 d . . . . .
H18 H 0.7406 0.4511 0.4051 0.047 Uiso 1 1 calc R U . . .
C19 C 0.7278(5) 0.5449(3) 0.3584(3) 0.0458(17) Uani 1 1 d . . . . .
C20 C 0.8039(5) 0.5731(4) 0.3751(4) 0.081(3) Uani 1 1 d . . . . .
H20 H 0.8450 0.5514 0.3722 0.097 Uiso 1 1 calc R U . . .
C21 C 0.8223(7) 0.6298(5) 0.3951(4) 0.093(3) Uani 1 1 d . . . . .
H21 H 0.8750 0.6487 0.4057 0.112 Uiso 1 1 calc R U . . .
C22 C 0.7607(7) 0.6603(4) 0.4000(3) 0.074(3) Uani 1 1 d . . . . .
H22 H 0.7719 0.7001 0.4155 0.089 Uiso 1 1 calc R U . . .
C23 C 0.6881(7) 0.6345(4) 0.3835(4) 0.078(3) Uani 1 1 d . . . . .
H23 H 0.6470 0.6564 0.3863 0.094 Uiso 1 1 calc R U . . .
C24 C 0.6693(6) 0.5754(4) 0.3618(4) 0.074(2) Uani 1 1 d . . . . .
H24 H 0.6161 0.5573 0.3497 0.089 Uiso 1 1 calc R U . . .
C25 C 0.7418(4) -0.0871(3) 0.3141(3) 0.0469(16) Uani 1 1 d . . . . .
C26 C 0.7889(5) -0.0727(3) 0.3658(3) 0.060(2) Uani 1 1 d . . . . .
H26 H 0.8217 -0.0356 0.3759 0.072 Uiso 1 1 calc R U . . .
C27 C 0.7858(6) -0.1163(4) 0.4032(3) 0.067(2) Uani 1 1 d . . . . .
H27 H 0.8163 -0.1074 0.4394 0.081 Uiso 1 1 calc R U . . .
C28 C 0.7420(6) -0.1686(4) 0.3894(3) 0.068(2) Uani 1 1 d . . . . .
H28 H 0.7412 -0.1963 0.4156 0.082 Uiso 1 1 calc R U . . .
C29 C 0.6980(6) -0.1834(4) 0.3380(4) 0.086(3) Uani 1 1 d . . . . .
H29 H 0.6670 -0.2214 0.3285 0.103 Uiso 1 1 calc R U . . .
C30 C 0.6984(6) -0.1430(3) 0.2994(3) 0.068(2) Uani 1 1 d . . . . .
H30 H 0.6692 -0.1536 0.2632 0.081 Uiso 1 1 calc R U . . .
C31 C 0.7735(5) -0.0517(3) 0.2407(3) 0.0534(18) Uani 1 1 d . . . . .
H31 H 0.8011 -0.0856 0.2411 0.064 Uiso 1 1 calc R U . . .
C32 C 0.7685(5) -0.0080(3) 0.2022(3) 0.0513(18) Uani 1 1 d . . . . .
C33 C 0.7152(4) 0.0783(3) 0.1710(3) 0.0480(17) Uani 1 1 d . . . . .
H33 H 0.6848 0.1096 0.1739 0.058 Uiso 1 1 calc R U . . .
C34 C 0.7441(5) 0.0790(3) 0.1300(3) 0.0504(18) Uani 1 1 d . . . . .
C35 C 0.7909(6) 0.0348(4) 0.1268(3) 0.072(2) Uani 1 1 d . . . . .
H35 H 0.8148 0.0349 0.1000 0.086 Uiso 1 1 calc R U . . .
C36 C 0.8024(6) -0.0093(4) 0.1627(3) 0.070(2) Uani 1 1 d . . . . .
H36 H 0.8334 -0.0404 0.1604 0.084 Uiso 1 1 calc R U . . .
C37 C 0.7214(5) 0.1248(3) 0.0897(3) 0.055(2) Uani 1 1 d . . . . .
C38 C 0.7776(5) 0.1555(3) 0.0715(2) 0.0497(18) Uani 1 1 d . . . . .
H38 H 0.8316 0.1501 0.0878 0.060 Uiso 1 1 calc R U . . .
C39 C 0.6801(5) 0.1969(3) 0.0070(3) 0.059(2) Uani 1 1 d . . . . .
C40 C 0.6228(6) 0.1704(4) 0.0243(3) 0.073(3) Uani 1 1 d . . . . .
H40 H 0.5692 0.1760 0.0070 0.088 Uiso 1 1 calc R U . . .
C41 C 0.6435(6) 0.1340(4) 0.0684(3) 0.071(2) Uani 1 1 d . . . . .
H41 H 0.6049 0.1167 0.0826 0.086 Uiso 1 1 calc R U . . .
C42 C 0.6669(6) 0.2324(4) -0.0392(3) 0.065(2) Uani 1 1 d . . . . .
H42 H 0.6152 0.2397 -0.0598 0.078 Uiso 1 1 calc R U . . .
C43 C 0.7126(5) 0.2880(2) -0.09698(16) 0.068(2) Uani 1 1 d G . . . .
C44 C 0.7082(6) 0.3494(2) -0.0941(2) 0.103(4) Uani 1 1 d G . . . .
H44 H 0.7129 0.3692 -0.0613 0.124 Uiso 1 1 calc R U . . .
C45 C 0.6970(6) 0.3819(2) -0.1391(3) 0.133(6) Uani 1 1 d G . . . .
H45 H 0.6940 0.4239 -0.1371 0.159 Uiso 1 1 calc R U . . .
C46 C 0.6901(6) 0.3530(3) -0.1871(2) 0.114(4) Uani 1 1 d G . . . .
H46 H 0.6824 0.3753 -0.2179 0.136 Uiso 1 1 calc R U . . .
C47 C 0.6944(6) 0.2916(3) -0.18999(16) 0.108(4) Uani 1 1 d G . . . .
H47 H 0.6897 0.2719 -0.2228 0.129 Uiso 1 1 calc R U . . .
C48 C 0.7057(5) 0.2591(2) -0.1449(2) 0.095(4) Uani 1 1 d G . . . .
H48 H 0.7086 0.2171 -0.1469 0.114 Uiso 1 1 calc R U . . .
C49 C 0.5867(4) 0.0019(3) 0.3380(3) 0.0524(18) Uani 1 1 d . . . . .
C50 C 0.5206(6) 0.0327(5) 0.3198(5) 0.091(3) Uani 1 1 d . . . . .
H50 H 0.5248 0.0712 0.3061 0.109 Uiso 1 1 calc R U . . .
C51 C 0.4490(6) 0.0068(6) 0.3220(6) 0.119(5) Uani 1 1 d . . . . .
H51 H 0.4031 0.0268 0.3094 0.143 Uiso 1 1 calc R U . . .
C52 C 0.4454(7) -0.0493(6) 0.3429(5) 0.113(4) Uani 1 1 d . . . . .
H52 H 0.3967 -0.0666 0.3458 0.135 Uiso 1 1 calc R U . . .
C53 C 0.5090(6) -0.0801(4) 0.3593(4) 0.080(3) Uani 1 1 d . . . . .
H53 H 0.5044 -0.1191 0.3722 0.096 Uiso 1 1 calc R U . . .
C54 C 0.5815(5) -0.0541(4) 0.3571(4) 0.071(2) Uani 1 1 d . . . . .
H54 H 0.6268 -0.0750 0.3686 0.085 Uiso 1 1 calc R U . . .
C55 C 0.7117(4) 0.0582(3) 0.3737(3) 0.0475(16) Uani 1 1 d . . . . .
H55 H 0.7019 0.0629 0.4063 0.057 Uiso 1 1 calc R U . . .
C56 C 0.7850(4) 0.0839(3) 0.3677(3) 0.0404(15) Uani 1 1 d . . . . .
C57 C 0.8556(4) 0.0887(3) 0.3095(3) 0.0436(16) Uani 1 1 d . . . . .
H57 H 0.8583 0.0791 0.2755 0.052 Uiso 1 1 calc R U . . .
C58 C 0.9214(4) 0.1188(3) 0.3474(3) 0.0475(17) Uani 1 1 d . . . . .
C59 C 0.9147(4) 0.1372(4) 0.3962(3) 0.0550(19) Uani 1 1 d . . . . .
H59 H 0.9563 0.1624 0.4213 0.066 Uiso 1 1 calc R U . . .
C60 C 0.8462(4) 0.1177(4) 0.4069(3) 0.0529(18) Uani 1 1 d . . . . .
H60 H 0.8412 0.1272 0.4403 0.063 Uiso 1 1 calc R U . . .
C61 C 0.9956(4) 0.1323(3) 0.3362(3) 0.0457(16) Uani 1 1 d . . . . .
C62 C 1.0347(4) 0.1904(3) 0.3436(2) 0.0457(16) Uani 1 1 d . . . . .
H62 H 1.0092 0.2222 0.3522 0.055 Uiso 1 1 calc R U . . .
C63 C 1.1427(5) 0.1580(4) 0.3278(3) 0.059(2) Uani 1 1 d . . . . .
C64 C 1.1057(5) 0.1000(4) 0.3168(4) 0.075(3) Uani 1 1 d . . . . .
H64 H 1.1311 0.0692 0.3065 0.090 Uiso 1 1 calc R U . . .
C65 C 1.0313(6) 0.0870(4) 0.3210(4) 0.072(3) Uani 1 1 d . . . . .
H65 H 1.0051 0.0473 0.3135 0.087 Uiso 1 1 calc R U . . .
C66 C 1.2224(5) 0.1775(4) 0.3291(3) 0.067(2) Uani 1 1 d . . . . .
H66 H 1.2538 0.1504 0.3200 0.080 Uiso 1 1 calc R U . . .
C67 C 1.3289(3) 0.2512(3) 0.3465(2) 0.067(2) Uani 1 1 d G . . . .
C68 C 1.3909(4) 0.2363(3) 0.3892(2) 0.090(3) Uani 1 1 d G . . . .
H68 H 1.3803 0.2129 0.4159 0.108 Uiso 1 1 calc R U . . .
C69 C 1.4683(3) 0.2557(4) 0.3930(3) 0.131(6) Uani 1 1 d G . . . .
H69 H 1.5107 0.2456 0.4222 0.158 Uiso 1 1 calc R U . . .
C70 C 1.4837(3) 0.2899(4) 0.3540(4) 0.137(6) Uani 1 1 d G . . . .
H70 H 1.5367 0.3032 0.3566 0.164 Uiso 1 1 calc R U . . .
C71 C 1.4217(5) 0.3048(3) 0.3112(3) 0.107(4) Uani 1 1 d G . . . .
H71 H 1.4323 0.3281 0.2845 0.128 Uiso 1 1 calc R U . . .
C72 C 1.3443(4) 0.2854(3) 0.3074(2) 0.077(3) Uani 1 1 d G . . . .
H72 H 1.3019 0.2955 0.2782 0.093 Uiso 1 1 calc R U . . .
C73 C 0.5243(4) 0.4701(4) 0.2653(3) 0.1058(16) Uani 1 1 d G . . . .
C74 C 0.4726(5) 0.5119(4) 0.2441(3) 0.1058(16) Uani 1 1 d G . . . .
H74 H 0.4703 0.5280 0.2111 0.127 Uiso 1 1 calc R U . . .
C75 C 0.4242(4) 0.5303(3) 0.2711(3) 0.1058(16) Uani 1 1 d G . . . .
H75 H 0.3888 0.5589 0.2566 0.127 Uiso 1 1 calc R U . . .
C76 C 0.4275(4) 0.5068(4) 0.3194(3) 0.1058(16) Uani 1 1 d G . . . .
H76 H 0.3944 0.5194 0.3379 0.127 Uiso 1 1 calc R U . . .
C77 C 0.4793(5) 0.4650(4) 0.3406(3) 0.1058(16) Uani 1 1 d G . . . .
H77 H 0.4816 0.4489 0.3736 0.127 Uiso 1 1 calc R U . . .
C78 C 0.5277(5) 0.4466(4) 0.3135(3) 0.1058(16) Uani 1 1 d G . . . .
H78 H 0.5631 0.4180 0.3280 0.127 Uiso 1 1 calc R U . . .
C79 C 0.5401(5) 0.4243(4) 0.1907(3) 0.072(2) Uani 1 1 d . . . . .
H79 H 0.4843 0.4169 0.1761 0.086 Uiso 1 1 calc R U . . .
C80 C 0.5910(5) 0.4063(4) 0.1622(3) 0.068(2) Uani 1 1 d . . . . .
C81 C 0.7212(5) 0.4128(3) 0.1648(3) 0.0480(17) Uani 1 1 d . . . . .
H81 H 0.7756 0.4247 0.1832 0.058 Uiso 1 1 calc R U . . .
C82 C 0.6997(6) 0.3857(3) 0.1133(3) 0.068(3) Uani 1 1 d . . . . .
C83 C 0.6211(7) 0.3658(5) 0.0883(4) 0.091(3) Uani 1 1 d . . . . .
H83 H 0.6048 0.3454 0.0544 0.109 Uiso 1 1 calc R U . . .
C84 C 0.5666(7) 0.3751(6) 0.1121(4) 0.100(4) Uani 1 1 d . . . . .
H84 H 0.5125 0.3607 0.0951 0.120 Uiso 1 1 calc R U . . .
C85 C 0.7581(6) 0.3806(3) 0.0871(3) 0.062(2) Uani 1 1 d . . . . .
C86 C 0.7699(5) 0.3252(3) 0.0679(3) 0.056(2) Uani 1 1 d . . . . .
H86 H 0.7425 0.2902 0.0759 0.068 Uiso 1 1 calc R U . . .
C87 C 0.8582(7) 0.3685(3) 0.0293(3) 0.074(3) Uani 1 1 d . . . . .
C88 C 0.8538(9) 0.4244(5) 0.0494(5) 0.114(5) Uani 1 1 d . . . . .
H88 H 0.8838 0.4588 0.0425 0.137 Uiso 1 1 calc R U . . .
C89 C 0.8050(8) 0.4304(4) 0.0799(4) 0.095(4) Uani 1 1 d . . . . .
H89 H 0.8039 0.4685 0.0957 0.114 Uiso 1 1 calc R U . . .
C90 C 0.9003(7) 0.3556(4) -0.0071(3) 0.076(3) Uani 1 1 d . . . . .
H90 H 0.9321 0.3864 -0.0172 0.091 Uiso 1 1 calc R U . . .
C91 C 0.9327(5) 0.2892(3) -0.0625(2) 0.076(3) Uani 1 1 d G . . . .
C92 C 0.9974(5) 0.2567(4) -0.0489(3) 0.104(4) Uani 1 1 d G . . . .
H92 H 1.0168 0.2428 -0.0142 0.125 Uiso 1 1 calc R U . . .
C93 C 1.0335(5) 0.2445(4) -0.0860(4) 0.136(5) Uani 1 1 d G . . . .
H93 H 1.0776 0.2223 -0.0767 0.163 Uiso 1 1 calc R U . . .
C94 C 1.0050(6) 0.2648(5) -0.1367(4) 0.144(7) Uani 1 1 d G . . . .
H94 H 1.0296 0.2565 -0.1620 0.173 Uiso 1 1 calc R U . . .
C95 C 0.9403(7) 0.2973(5) -0.1503(2) 0.151(7) Uani 1 1 d G . . . .
H95 H 0.9209 0.3112 -0.1849 0.181 Uiso 1 1 calc R U . . .
C96 C 0.9042(5) 0.3095(4) -0.1132(3) 0.116(4) Uani 1 1 d G . . . .
H96 H 0.8601 0.3317 -0.1225 0.139 Uiso 1 1 calc R U . . .
C97 C 0.6596(6) 0.5787(4) 0.2145(4) 0.152(3) Uani 1 1 d G . . . .
C98 C 0.6580(6) 0.6300(4) 0.2439(3) 0.152(3) Uani 1 1 d G . . . .
H98 H 0.6957 0.6388 0.2781 0.183 Uiso 1 1 calc R U . . .
C99 C 0.6012(7) 0.6685(3) 0.2231(3) 0.152(3) Uani 1 1 d G . . . .
H99 H 0.6001 0.7036 0.2432 0.183 Uiso 1 1 calc R U . . .
C100 C 0.5460(6) 0.6556(4) 0.1730(4) 0.152(3) Uani 1 1 d G . . . .
H100 H 0.5072 0.6819 0.1588 0.183 Uiso 1 1 calc R U . . .
C101 C 0.5476(6) 0.6042(4) 0.1436(3) 0.152(3) Uani 1 1 d G . . . .
H101 H 0.5099 0.5954 0.1094 0.183 Uiso 1 1 calc R U . . .
C102 C 0.6044(7) 0.5658(3) 0.1644(3) 0.152(3) Uani 1 1 d G . . . .
H102 H 0.6055 0.5307 0.1443 0.183 Uiso 1 1 calc R U . . .
C103 C 0.7834(7) 0.5516(3) 0.2428(3) 0.069(2) Uani 1 1 d . . . . .
H103 H 0.7991 0.5893 0.2315 0.083 Uiso 1 1 calc R U . . .
C104 C 0.8418(5) 0.5106(3) 0.2666(3) 0.058(2) Uani 1 1 d . . . . .
C105 C 0.8529(4) 0.4203(3) 0.3053(3) 0.0409(15) Uani 1 1 d . . . . .
H105 H 0.8287 0.3849 0.3152 0.049 Uiso 1 1 calc R U . . .
C106 C 0.9355(5) 0.4273(3) 0.3190(3) 0.0520(18) Uani 1 1 d . . . . .
C107 C 0.9705(5) 0.4771(4) 0.3019(4) 0.071(2) Uani 1 1 d . . . . .
H107 H 1.0257 0.4823 0.3081 0.085 Uiso 1 1 calc R U . . .
C108 C 0.9225(7) 0.5197(4) 0.2752(4) 0.093(4) Uani 1 1 d . . . . .
H108 H 0.9449 0.5544 0.2632 0.112 Uiso 1 1 calc R U . . .
C109 C 0.9825(4) 0.3840(3) 0.3521(3) 0.0478(17) Uani 1 1 d . . . . .
C110 C 1.0418(4) 0.3601(3) 0.3384(3) 0.0454(16) Uani 1 1 d . . . . .
H110 H 1.0483 0.3695 0.3055 0.054 Uiso 1 1 calc R U . . .
C111 C 1.0813(4) 0.3130(3) 0.4172(2) 0.0480(17) Uani 1 1 d . . . . .
C112 C 1.0206(5) 0.3325(4) 0.4323(3) 0.062(2) Uani 1 1 d . . . . .
H112 H 1.0143 0.3223 0.4651 0.074 Uiso 1 1 calc R U . . .
C113 C 0.9700(5) 0.3669(4) 0.3985(3) 0.0568(19) Uani 1 1 d . . . . .
H113 H 0.9263 0.3790 0.4069 0.068 Uiso 1 1 calc R U . . .
C114 C 1.1425(4) 0.2795(3) 0.4495(3) 0.0497(18) Uani 1 1 d . . . . .
H114 H 1.1430 0.2680 0.4836 0.060 Uiso 1 1 calc R U . . .
C115 C 1.2552(3) 0.2348(3) 0.4630(2) 0.059(2) Uani 1 1 d G . . . .
C116 C 1.3257(3) 0.2661(3) 0.4952(2) 0.083(3) Uani 1 1 d G . . . .
H116 H 1.3327 0.3087 0.4965 0.099 Uiso 1 1 calc R U . . .
C117 C 1.3860(3) 0.2350(5) 0.5255(2) 0.117(5) Uani 1 1 d G . . . .
H117 H 1.4342 0.2564 0.5475 0.141 Uiso 1 1 calc R U . . .
C118 C 1.3758(4) 0.1726(5) 0.5236(3) 0.119(5) Uani 1 1 d G . . . .
H118 H 1.4170 0.1513 0.5443 0.143 Uiso 1 1 calc R U . . .
C119 C 1.3053(6) 0.1413(3) 0.4914(3) 0.120(5) Uani 1 1 d G . . . .
H119 H 1.2984 0.0987 0.4902 0.144 Uiso 1 1 calc R U . . .
C120 C 1.2450(4) 0.1724(3) 0.4611(2) 0.089(3) Uani 1 1 d G . . . .
H120 H 1.1969 0.1510 0.4391 0.107 Uiso 1 1 calc R U . . .
C121 C 0.8090(4) 0.1397(3) -0.07832(17) 0.070(2) Uani 1 1 d G . . . .
C122 C 0.7347(4) 0.1096(3) -0.0851(2) 0.088(3) Uani 1 1 d G . . . .
H122 H 0.7145 0.1084 -0.0565 0.106 Uiso 1 1 calc R U . . .
C123 C 0.6900(4) 0.0814(3) -0.1339(3) 0.102(4) Uani 1 1 d G . . . .
H123 H 0.6392 0.0609 -0.1385 0.122 Uiso 1 1 calc R U . . .
C124 C 0.7196(5) 0.0833(4) -0.1758(2) 0.135(6) Uani 1 1 d G . . . .
H124 H 0.6890 0.0640 -0.2091 0.162 Uiso 1 1 calc R U . . .
C125 C 0.7939(5) 0.1133(4) -0.1690(2) 0.135(6) Uani 1 1 d G . . . .
H125 H 0.8141 0.1145 -0.1976 0.162 Uiso 1 1 calc R U . . .
C126 C 0.8385(4) 0.1415(3) -0.1202(2) 0.092(3) Uani 1 1 d G . . . .
H126 H 0.8893 0.1620 -0.1156 0.110 Uiso 1 1 calc R U . . .
C127 C 0.9115(5) 0.1462(4) 0.0006(3) 0.065(2) Uani 1 1 d . . . . .
H127 H 0.9249 0.1093 -0.0102 0.078 Uiso 1 1 calc R U . . .
C128 C 0.9575(5) 0.1781(4) 0.0509(3) 0.059(2) Uani 1 1 d . . . . .
C129 C 0.9672(5) 0.2634(3) 0.1036(2) 0.0525(19) Uani 1 1 d . . . . .
H129 H 0.9477 0.2994 0.1104 0.063 Uiso 1 1 calc R U . . .
C130 C 1.0368(5) 0.2477(4) 0.1396(3) 0.056(2) Uani 1 1 d . . . . .
C131 C 1.0631(6) 0.1957(4) 0.1313(4) 0.076(3) Uani 1 1 d . . . . .
H131 H 1.1079 0.1831 0.1571 0.092 Uiso 1 1 calc R U . . .
C132 C 1.0245(6) 0.1597(4) 0.0845(4) 0.078(3) Uani 1 1 d . . . . .
H132 H 1.0443 0.1243 0.0767 0.094 Uiso 1 1 calc R U . . .
C133 C 1.0836(5) 0.2904(4) 0.1867(3) 0.0551(19) Uani 1 1 d . . . . .
C134 C 1.0973(5) 0.2700(3) 0.2376(3) 0.0514(18) Uani 1 1 d . . . . .
H134 H 1.0730 0.2317 0.2420 0.062 Uiso 1 1 calc R U . . .
C135 C 1.1745(4) 0.3587(3) 0.2730(3) 0.0456(16) Uani 1 1 d . . . . .
C136 C 1.1584(5) 0.3824(3) 0.2238(3) 0.058(2) Uani 1 1 d . . . . .
H136 H 1.1797 0.4219 0.2199 0.069 Uiso 1 1 calc R U . . .
C137 C 1.1112(5) 0.3472(4) 0.1811(3) 0.061(2) Uani 1 1 d . . . . .
H137 H 1.0976 0.3628 0.1470 0.073 Uiso 1 1 calc R U . . .
C138 C 1.2275(4) 0.3889(3) 0.3221(3) 0.0510(18) Uani 1 1 d . . . . .
H138 H 1.2536 0.4280 0.3226 0.061 Uiso 1 1 calc R U . . .
C139 C 1.2895(4) 0.3895(3) 0.4132(3) 0.0529(18) Uani 1 1 d . . . . .
C140 C 1.2577(5) 0.4155(4) 0.4482(3) 0.061(2) Uani 1 1 d . . . . .
H140 H 1.2022 0.4141 0.4401 0.073 Uiso 1 1 calc R U . . .
C141 C 1.3098(6) 0.4439(4) 0.4956(3) 0.071(2) Uani 1 1 d . . . . .
H141 H 1.2895 0.4621 0.5199 0.085 Uiso 1 1 calc R U . . .
C142 C 1.3905(6) 0.4453(4) 0.5071(4) 0.077(3) Uani 1 1 d . . . . .
H142 H 1.4254 0.4653 0.5390 0.093 Uiso 1 1 calc R U . . .
C143 C 1.4194(5) 0.4185(5) 0.4735(4) 0.078(3) Uani 1 1 d . . . . .
H143 H 1.4749 0.4188 0.4827 0.093 Uiso 1 1 calc R U . . .
C144 C 1.3708(5) 0.3904(5) 0.4254(3) 0.076(3) Uani 1 1 d . . . . .
H144 H 1.3925 0.3724 0.4017 0.092 Uiso 1 1 calc R U . . .
N25 N 0.9491(8) 0.7702(5) 0.4688(5) 0.129(4) Uani 1 1 d . . . . .
C145 C 0.9497(7) 0.7940(6) 0.4335(6) 0.103(4) Uani 1 1 d . . . . .
C146 C 0.9559(12) 0.8259(10) 0.3882(7) 0.178(8) Uani 1 1 d . . . . .
H14A H 0.9146 0.8082 0.3561 0.267 Uiso 1 1 calc R U . . .
H14B H 1.0078 0.8229 0.3847 0.267 Uiso 1 1 calc R U . . .
H14C H 0.9494 0.8683 0.3932 0.267 Uiso 1 1 calc R U . . .
N26 N 0.6177(5) 0.4066(4) 0.4419(4) 0.087(2) Uani 1 1 d . . . . .
C147 C 0.6403(7) 0.3974(6) 0.4850(5) 0.092(3) Uani 1 1 d . . . . .
C148 C 0.6699(13) 0.3911(10) 0.5388(6) 0.193(10) Uani 1 1 d . . . . .
H14D H 0.6535 0.3503 0.5468 0.290 Uiso 1 1 calc R U . . .
H14E H 0.6495 0.4202 0.5573 0.290 Uiso 1 1 calc R U . . .
H14F H 0.7276 0.3982 0.5507 0.290 Uiso 1 1 calc R U . . .
O1E O 0.3689(13) 0.7697(8) 0.3190(7) 0.127(7) Uani 0.5 1 d . . P . .
C1E C 0.4995(17) 0.7259(19) 0.3210(14) 0.154(15) Uani 0.5 1 d . . P . .
H1E1 H 0.5125 0.6845 0.3214 0.231 Uiso 0.5 1 calc R U P . .
H1E2 H 0.5456 0.7522 0.3435 0.231 Uiso 0.5 1 calc R U P . .
H1E3 H 0.4848 0.7390 0.2847 0.231 Uiso 0.5 1 calc R U P . .
C2E C 0.3203(17) 0.7748(13) 0.3391(12) 0.113(11) Uani 0.5 1 d . . P . .
H2E1 H 0.3430 0.7971 0.3739 0.136 Uiso 0.5 1 calc R U P . .
H2E2 H 0.2942 0.7351 0.3435 0.136 Uiso 0.5 1 calc R U P . .
C3E C 0.253(3) 0.8165(17) 0.2920(15) 0.194(19) Uani 0.5 1 d . . P . .
H3E1 H 0.2298 0.7936 0.2580 0.291 Uiso 0.5 1 d R U P . .
H3E2 H 0.2831 0.8538 0.2872 0.291 Uiso 0.5 1 d R U P . .
H3E3 H 0.2115 0.8261 0.3057 0.291 Uiso 0.5 1 d R U P . .
C4E C 0.432(3) 0.7290(19) 0.3415(12) 0.25(3) Uani 0.5 1 d . . P . .
H4E1 H 0.4551 0.7399 0.3799 0.300 Uiso 0.5 1 calc R U P . .
H4E2 H 0.4047 0.6877 0.3380 0.300 Uiso 0.5 1 calc R U P . .
N1 N 0.5842(4) -0.0011(2) 0.2190(2) 0.0523(15) Uani 1 1 d . . . . .
N2 N 0.6381(3) 0.1067(2) 0.2546(2) 0.0452(13) Uani 1 1 d . . . . .
N3 N 0.6823(3) 0.3772(2) 0.2921(2) 0.0380(12) Uani 1 1 d . . . . .
N4 N 0.7120(3) 0.4837(2) 0.3356(2) 0.0409(12) Uani 1 1 d . . . . .
N5 N 0.7391(4) -0.0431(2) 0.2747(2) 0.0452(14) Uani 1 1 d . . . . .
N6 N 0.7260(4) 0.0378(2) 0.2073(2) 0.0441(13) Uani 1 1 d . . . . .
N7 N 0.7585(4) 0.1925(2) 0.0320(2) 0.0528(16) Uani 1 1 d . . . . .
N8 N 0.7266(4) 0.2533(3) -0.0511(2) 0.0556(17) Uani 1 1 d . . . . .
N9 N 0.6609(3) 0.0291(2) 0.3341(2) 0.0458(13) Uani 1 1 d . . . . .
N10 N 0.7880(3) 0.0726(2) 0.3193(2) 0.0377(12) Uani 1 1 d . . . . .
N11 N 1.1069(3) 0.2036(3) 0.3393(2) 0.0443(13) Uani 1 1 d . . . . .
N12 N 1.2487(4) 0.2327(3) 0.3430(2) 0.0533(15) Uani 1 1 d . . . . .
N13 N 0.5740(4) 0.4505(3) 0.2364(3) 0.0607(17) Uani 1 1 d . . . . .
N14 N 0.6703(4) 0.4222(2) 0.1887(2) 0.0528(16) Uani 1 1 d . . . . .
N15 N 0.8170(4) 0.3174(3) 0.0389(2) 0.0533(16) Uani 1 1 d . . . . .
N16 N 0.8927(5) 0.3021(3) -0.0247(2) 0.0624(18) Uani 1 1 d . . . . .
N17 N 0.7131(5) 0.5364(3) 0.2378(2) 0.0578(17) Uani 1 1 d . . . . .
N18 N 0.8064(4) 0.4593(2) 0.2796(2) 0.0460(13) Uani 1 1 d . . . . .
N19 N 1.0897(3) 0.3248(3) 0.3692(2) 0.0444(13) Uani 1 1 d . . . . .
N20 N 1.1953(4) 0.2661(3) 0.4307(2) 0.0511(15) Uani 1 1 d . . . . .
N21 N 0.8515(4) 0.1708(3) -0.0287(2) 0.0572(16) Uani 1 1 d . . . . .
N22 N 0.9273(4) 0.2293(3) 0.0599(2) 0.0508(15) Uani 1 1 d . . . . .
N23 N 1.1444(3) 0.3037(3) 0.2805(2) 0.0487(14) Uani 1 1 d . . . . .
N24 N 1.2379(3) 0.3608(3) 0.3648(2) 0.0455(13) Uani 1 1 d . . . . .
F1 F 0.8345(5) 0.2558(5) 0.2862(3) 0.161(4) Uani 1 1 d . . . . .
F2 F 0.8460(4) 0.2503(3) 0.16241(18) 0.0946(18) Uani 1 1 d . . . . .
F3 F 0.9378(3) 0.2670(4) 0.2532(2) 0.110(2) Uani 1 1 d . . . . .
F4 F 0.7398(4) 0.2333(6) 0.1937(4) 0.185(5) Uani 1 1 d . . . . .
F5 F 0.8261(9) 0.3231(4) 0.2216(3) 0.243(8) Uani 1 1 d . . . . .
F6 F 0.8414(7) 0.1805(3) 0.2264(3) 0.187(5) Uani 1 1 d . . . . .
As2 As 0.1902(3) 0.5689(2) 0.3051(2) 0.0917(15) Uani 0.5 1 d G . P A 1
F7 F 0.2841(4) 0.5592(5) 0.3413(4) 0.1511(17) Uiso 0.5 1 d G . P A 1
F8 F 0.1972(7) 0.5312(5) 0.2525(3) 0.1511(17) Uiso 0.5 1 d G . P A 1
F9 F 0.1567(7) 0.5048(3) 0.3273(5) 0.1511(17) Uiso 0.5 1 d G . P A 1
F10 F 0.1823(7) 0.6095(4) 0.3573(4) 0.1511(17) Uiso 0.5 1 d G . P A 1
F11 F 0.2261(7) 0.6351(4) 0.2848(5) 0.1511(17) Uiso 0.5 1 d G . P A 1
F12 F 0.0971(4) 0.5827(5) 0.2692(4) 0.1511(17) Uiso 0.5 1 d G . P A 1
As2A As 0.2071(3) 0.5799(2) 0.30282(17) 0.0843(13) Uani 0.5 1 d G . P B 2
F7A F 0.2001(7) 0.6291(4) 0.3494(3) 0.1511(17) Uiso 0.5 1 d G . P B 2
F8A F 0.1857(7) 0.6306(4) 0.2567(3) 0.1511(17) Uiso 0.5 1 d G . P B 2
F9A F 0.3049(3) 0.6031(5) 0.3195(4) 0.1511(17) Uiso 0.5 1 d G . P B 2
F10A F 0.2262(7) 0.5265(4) 0.3485(4) 0.1511(17) Uiso 0.5 1 d G . P B 2
F11A F 0.1080(3) 0.5559(5) 0.2882(4) 0.1511(17) Uiso 0.5 1 d G . P B 2
F12A F 0.2103(7) 0.5278(4) 0.2565(4) 0.1511(17) Uiso 0.5 1 d G . P B 2
As7 As 0.3983(2) 0.4829(2) 0.03042(17) 0.1656(13) Uiso 0.5 1 d G . P C 2
F14 F 0.3775(7) 0.5544(3) 0.0342(4) 0.1656(13) Uiso 0.5 1 d G . P C 2
F15 F 0.4797(4) 0.5058(5) 0.0157(4) 0.1656(13) Uiso 0.5 1 d G . P C 2
F16 F 0.4502(6) 0.4881(5) 0.09598(19) 0.1656(13) Uiso 0.5 1 d G . P C 2
F17 F 0.3142(4) 0.4579(5) 0.0434(4) 0.1656(13) Uiso 0.5 1 d G . P C 2
F18 F 0.3427(6) 0.4784(5) -0.0359(2) 0.1656(13) Uiso 0.5 1 d G . P C 2
F13 F 0.4144(7) 0.4099(2) 0.0240(4) 0.1656(13) Uiso 0.5 1 d G . P C 2
As6 As 0.91677(19) -0.03963(13) 0.03107(12) 0.1108(9) Uani 0.5 1 d G . P D 2
F40 F 0.9371(9) -0.0122(5) -0.0222(4) 0.245(12) Uiso 0.5 1 d G . P D 2
F41 F 1.0121(3) -0.0463(6) 0.0623(5) 0.276(15) Uiso 0.5 1 d G . P D 2
F42 F 0.9275(8) 0.0311(2) 0.0578(5) 0.190(8) Uiso 0.5 1 d G . P D 2
F43 F 0.8188(3) -0.0355(6) -0.0006(6) 0.263(14) Uiso 0.5 1 d G . P D 2
F44 F 0.9034(8) -0.1109(3) 0.0018(5) 0.159(6) Uiso 0.5 1 d G . P D 2
F45 F 0.8929(9) -0.0703(5) 0.0825(4) 0.204(9) Uiso 0.5 1 d G . P D 2
As8 As 0.9237(4) 0.4768(3) 0.5117(3) 0.1404(15) Uiso 0.25 1 d G . P E -1
F46 F 0.8934(11) 0.4638(8) 0.4452(3) 0.1404(15) Uiso 0.25 1 d G . P E -1
F47 F 0.8580(8) 0.4213(6) 0.5176(7) 0.1404(15) Uiso 0.25 1 d G . P E -1
F48 F 0.9927(9) 0.4288(7) 0.5187(7) 0.1404(15) Uiso 0.25 1 d G . P E -1
F49 F 0.9893(9) 0.5351(6) 0.5068(7) 0.1404(15) Uiso 0.25 1 d G . P E -1
F50 F 0.8548(9) 0.5270(7) 0.5030(8) 0.1404(15) Uiso 0.25 1 d G . P E -1
F51 F 0.9531(11) 0.4937(8) 0.5782(3) 0.1404(15) Uiso 0.25 1 d G . P E -1
As8A As 0.92667(6) 0.48053(3) 0.48596(2) 0.1404(15) Uiso 0.25 1 d G . P F -2
F46A F 0.96421(6) 0.42347(4) 0.52303(2) 0.1404(15) Uiso 0.25 1 d G . P F -2
F47A F 0.92625(7) 0.52005(4) 0.53954(3) 0.1404(15) Uiso 0.25 1 d G . P F -2
F48A F 1.01925(6) 0.51218(3) 0.49311(3) 0.1404(15) Uiso 0.25 1 d G . P F -2
F49A F 0.92353(5) 0.44037(3) 0.43035(2) 0.1404(15) Uiso 0.25 1 d G . P F -2
F50A F 0.83317(6) 0.44593(3) 0.47788(3) 0.1404(15) Uiso 0.25 1 d G . P F -2
F51A F 0.88464(6) 0.53528(3) 0.44668(3) 0.1404(15) Uiso 0.25 1 d G . P F -2
Fe1 Fe 0.68864(4) 0.03164(2) 0.26892(3) 0.0412(2) Uani 1 1 d G . . . .
Fe2 Fe 0.69072(4) 0.45632(2) 0.26137(3) 0.0448(3) Uani 1 1 d G . . . .
Fe3 Fe 0.82950(5) 0.24343(3) 0.00321(2) 0.0530(3) Uani 1 1 d G . . . .
Fe4 Fe 1.17260(3) 0.28263(3) 0.35522(2) 0.0442(3) Uani 1 1 d G . . . .
As1 As 0.84135(3) 0.25269(2) 0.22359(2) 0.0515(2) Uani 1 1 d G . . . .
As3 As 1.00419(12) 0.89422(9) 0.26122(8) 0.0739(5) Uiso 0.5 1 d G . P . .
F28 F 0.9462(5) 0.8291(3) 0.2588(4) 0.195(9) Uiso 0.5 1 d G . P . .
F29 F 1.0607(5) 0.8599(4) 0.2337(4) 0.134(5) Uiso 0.5 1 d G . P . .
F30 F 0.9437(5) 0.9098(5) 0.2009(2) 0.188(8) Uiso 0.5 1 d G . P . .
F31 F 0.9495(6) 0.9301(5) 0.2912(4) 0.213(10) Uiso 0.5 1 d G . P . .
F32 F 1.0629(5) 0.8780(5) 0.32338(19) 0.150(6) Uiso 0.5 1 d G . P . .
F33 F 1.0637(5) 0.9601(3) 0.2672(4) 0.178(7) Uiso 0.5 1 d G . P . .
As4 As 0.2920(3) 0.11956(19) 0.20871(17) 0.0791(9) Uiso 0.25 1 d G . P G 1
F19 F 0.3398(6) 0.0652(4) 0.1923(5) 0.0791(9) Uiso 0.25 1 d G . P G 1
F21 F 0.3700(5) 0.1425(5) 0.2621(3) 0.0791(9) Uiso 0.25 1 d G . P G 1
F22 F 0.3259(6) 0.1677(4) 0.1709(4) 0.0791(9) Uiso 0.25 1 d G . P G 1
F23 F 0.2105(5) 0.0958(5) 0.1557(3) 0.0791(9) Uiso 0.25 1 d G . P G 1
F24 F 0.2561(6) 0.0687(4) 0.2453(4) 0.0791(9) Uiso 0.25 1 d G . P G 1
F25 F 0.2399(7) 0.1714(4) 0.2253(5) 0.0791(9) Uiso 0.25 1 d G . P G 1
As4A As 0.3020(5) 0.1451(4) 0.2052(3) 0.0791(9) Uiso 0.125 1 d G . P H 2
F19A F 0.2530(12) 0.0838(7) 0.2211(9) 0.0791(9) Uiso 0.125 1 d G . P H 2
F20A F 0.3675(11) 0.1536(10) 0.2665(5) 0.0791(9) Uiso 0.125 1 d G . P H 2
F22A F 0.3587(12) 0.1007(9) 0.1853(9) 0.0791(9) Uiso 0.125 1 d G . P H 2
F23A F 0.2345(11) 0.1391(11) 0.1430(5) 0.0791(9) Uiso 0.125 1 d G . P H 2
F24A F 0.2413(12) 0.1889(9) 0.2240(10) 0.0791(9) Uiso 0.125 1 d G . P H 2
F25A F 0.3468(12) 0.2087(7) 0.1883(9) 0.0791(9) Uiso 0.125 1 d G . P H 2
As5 As 0.0935(2) 0.46376(18) 0.05720(16) 0.0765(7) Uiso 0.25 1 d G . P I 1
F34 F 0.1487(6) 0.4673(5) 0.12210(19) 0.0765(7) Uiso 0.25 1 d G . P I 1
F35 F 0.0310(5) 0.4076(4) 0.0660(5) 0.0765(7) Uiso 0.25 1 d G . P I 1
F36 F 0.0388(6) 0.5155(4) 0.0698(4) 0.0765(7) Uiso 0.25 1 d G . P I 1
F37 F 0.1578(6) 0.5194(4) 0.0466(5) 0.0765(7) Uiso 0.25 1 d G . P I 1
F38 F 0.1522(6) 0.4128(4) 0.0454(4) 0.0765(7) Uiso 0.25 1 d G . P I 1
F39 F 0.0423(6) 0.4596(5) -0.00896(19) 0.0765(7) Uiso 0.25 1 d G . P I 1
As5A As 0.1155(2) 0.45229(18) 0.05234(16) 0.0765(7) Uiso 0.25 1 d G . P J 2
F34A F 0.1771(5) 0.4563(5) 0.1157(2) 0.0765(7) Uiso 0.25 1 d G . P J 2
F35A F 0.0363(4) 0.4390(5) 0.0718(4) 0.0765(7) Uiso 0.25 1 d G . P J 2
F36A F 0.1116(7) 0.5274(2) 0.0560(4) 0.0765(7) Uiso 0.25 1 d G . P J 2
F37A F 0.1953(5) 0.4635(5) 0.0311(4) 0.0765(7) Uiso 0.25 1 d G . P J 2
F38A F 0.1231(7) 0.3763(2) 0.0494(5) 0.0765(7) Uiso 0.25 1 d G . P J 2
F39A F 0.0561(6) 0.4452(5) -0.0122(2) 0.0765(7) Uiso 0.25 1 d G . P J 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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
C6 C1 C2 121.6(10) .
C6 C1 N1 120.3(13) .
C2 C1 N1 118.1(13) .
C1 C2 C3 113.4(14) .
C1 C2 H2 123.3 .
C3 C2 H2 123.3 .
C4 C3 C2 123.2(14) .
C4 C3 H3 118.4 .
C2 C3 H3 118.4 .
C5 C4 C3 121.3(12) .
C5 C4 H4 119.3 .
C3 C4 H4 119.3 .
C4 C5 C6 122.1(15) .
C4 C5 H5 119.0 .
C6 C5 H5 119.0 .
C1 C6 C5 118.1(14) .
C1 C6 H6 120.9 .
C5 C6 H6 120.9 .
N1 C7 C8 118.6(7) .
N1 C7 H7 120.7 .
C8 C7 H7 120.7 .
N2 C8 C12 122.0(6) .
N2 C8 C7 111.2(7) .
C12 C8 C7 126.8(7) .
N2 C9 C10 123.2(6) .
N2 C9 H9 118.4 .
C10 C9 H9 118.4 .
C11 C10 C9 117.6(6) .
C11 C10 C13 122.8(6) .
C9 C10 C13 119.6(6) .
C10 C11 C12 120.8(7) .
C10 C11 H11 119.6 .
C12 C11 H11 119.6 .
C8 C12 C11 118.7(7) .
C8 C12 H12 120.7 .
C11 C12 H12 120.7 .
C17 C13 C14 117.9(6) .
C17 C13 C10 122.5(6) .
C14 C13 C10 119.5(6) .
N3 C14 C13 122.6(6) .
N3 C14 H14 118.7 .
C13 C14 H14 118.7 .
N3 C15 C16 121.6(6) .
N3 C15 C18 113.1(6) .
C16 C15 C18 125.3(6) .
C17 C16 C15 118.2(6) .
C17 C16 H16 120.9 .
C15 C16 H16 120.9 .
C13 C17 C16 121.0(6) .
C13 C17 H17 119.5 .
C16 C17 H17 119.5 .
N4 C18 C15 117.3(6) .
N4 C18 H18 121.4 .
C15 C18 H18 121.4 .
C24 C19 C20 119.1(7) .
C24 C19 N4 121.4(7) .
C20 C19 N4 119.5(7) .
C21 C20 C19 122.6(9) .
C21 C20 H20 118.7 .
C19 C20 H20 118.7 .
C20 C21 C22 117.4(10) .
C20 C21 H21 121.3 .
C22 C21 H21 121.3 .
C23 C22 C21 120.6(8) .
C23 C22 H22 119.7 .
C21 C22 H22 119.7 .
C22 C23 C24 121.5(9) .
C22 C23 H23 119.3 .
C24 C23 H23 119.3 .
C19 C24 C23 118.7(9) .
C19 C24 H24 120.6 .
C23 C24 H24 120.6 .
C26 C25 C30 121.1(7) .
C26 C25 N5 119.1(6) .
C30 C25 N5 119.8(6) .
C25 C26 C27 116.6(7) .
C25 C26 H26 121.7 .
C27 C26 H26 121.7 .
C28 C27 C26 122.1(8) .
C28 C27 H27 118.9 .
C26 C27 H27 118.9 .
C27 C28 C29 120.9(7) .
C27 C28 H28 119.5 .
C29 C28 H28 119.5 .
C28 C29 C30 120.0(8) .
C28 C29 H29 120.0 .
C30 C29 H29 120.0 .
C25 C30 C29 119.2(8) .
C25 C30 H30 120.4 .
C29 C30 H30 120.4 .
N5 C31 C32 117.0(7) .
N5 C31 H31 121.5 .
C32 C31 H31 121.5 .
N6 C32 C36 121.1(6) .
N6 C32 C31 113.7(7) .
C36 C32 C31 125.3(7) .
N6 C33 C34 125.4(7) .
N6 C33 H33 117.3 .
C34 C33 H33 117.3 .
C33 C34 C35 117.4(6) .
C33 C34 C37 119.2(7) .
C35 C34 C37 123.3(7) .
C36 C35 C34 119.5(8) .
C36 C35 H35 120.2 .
C34 C35 H35 120.2 .
C35 C36 C32 119.4(8) .
C35 C36 H36 120.3 .
C32 C36 H36 120.3 .
C41 C37 C38 119.9(7) .
C41 C37 C34 119.5(7) .
C38 C37 C34 120.5(7) .
N7 C38 C37 122.2(7) .
N7 C38 H38 118.9 .
C37 C38 H38 118.9 .
C40 C39 N7 122.6(7) .
C40 C39 C42 125.2(8) .
N7 C39 C42 112.2(7) .
C39 C40 C41 119.5(8) .
C39 C40 H40 120.3 .
C41 C40 H40 120.3 .
C37 C41 C40 117.4(8) .
C37 C41 H41 121.3 .
C40 C41 H41 121.3 .
N8 C42 C39 117.9(8) .
N8 C42 H42 121.1 .
C39 C42 H42 121.1 .
C44 C43 C48 120.0 .
C44 C43 N8 121.6(4) .
C48 C43 N8 118.3(4) .
C43 C44 C45 120.0 .
C43 C44 H44 120.0 .
C45 C44 H44 120.0 .
C46 C45 C44 120.0 .
C46 C45 H45 120.0 .
C44 C45 H45 120.0 .
C45 C46 C47 120.0 .
C45 C46 H46 120.0 .
C47 C46 H46 120.0 .
C48 C47 C46 120.0 .
C48 C47 H47 120.0 .
C46 C47 H47 120.0 .
C47 C48 C43 120.0 .
C47 C48 H48 120.0 .
C43 C48 H48 120.0 .
C54 C49 C50 121.1(7) .
C54 C49 N9 120.2(7) .
C50 C49 N9 118.6(7) .
C51 C50 C49 119.4(9) .
C51 C50 H50 120.3 .
C49 C50 H50 120.3 .
C50 C51 C52 118.6(11) .
C50 C51 H51 120.7 .
C52 C51 H51 120.7 .
C53 C52 C51 122.2(10) .
C53 C52 H52 118.9 .
C51 C52 H52 118.9 .
C52 C53 C54 119.3(9) .
C52 C53 H53 120.4 .
C54 C53 H53 120.4 .
C49 C54 C53 119.3(8) .
C49 C54 H54 120.3 .
C53 C54 H54 120.3 .
N9 C55 C56 117.9(6) .
N9 C55 H55 121.1 .
C56 C55 H55 121.1 .
N10 C56 C60 122.4(6) .
N10 C56 C55 112.4(6) .
C60 C56 C55 125.1(6) .
N10 C57 C58 122.3(6) .
N10 C57 H57 118.9 .
C58 C57 H57 118.9 .
C57 C58 C59 118.4(7) .
C57 C58 C61 120.5(6) .
C59 C58 C61 121.1(6) .
C60 C59 C58 118.6(7) .
C60 C59 H59 120.7 .
C58 C59 H59 120.7 .
C59 C60 C56 118.7(6) .
C59 C60 H60 120.7 .
C56 C60 H60 120.7 .
C65 C61 C62 117.8(7) .
C65 C61 C58 120.7(6) .
C62 C61 C58 121.3(7) .
N11 C62 C61 123.1(7) .
N11 C62 H62 118.4 .
C61 C62 H62 118.4 .
N11 C63 C64 122.1(7) .
N11 C63 C66 112.2(7) .
C64 C63 C66 125.7(8) .
C63 C64 C65 119.4(8) .
C63 C64 H64 120.3 .
C65 C64 H64 120.3 .
C61 C65 C64 119.4(7) .
C61 C65 H65 120.3 .
C64 C65 H65 120.3 .
N12 C66 C63 117.2(8) .
N12 C66 H66 121.4 .
C63 C66 H66 121.4 .
C68 C67 C72 120.0 .
C68 C67 N12 120.4(5) .
C72 C67 N12 119.6(5) .
C67 C68 C69 120.0 .
C67 C68 H68 120.0 .
C69 C68 H68 120.0 .
C70 C69 C68 120.0 .
C70 C69 H69 120.0 .
C68 C69 H69 120.0 .
C69 C70 C71 120.0 .
C69 C70 H70 120.0 .
C71 C70 H70 120.0 .
C70 C71 C72 120.0 .
C70 C71 H71 120.0 .
C72 C71 H71 120.0 .
C71 C72 C67 120.0 .
C71 C72 H72 120.0 .
C67 C72 H72 120.0 .
C74 C73 C78 120.0 .
C74 C73 N13 119.7(5) .
C78 C73 N13 120.3(5) .
C75 C74 C73 120.0 .
C75 C74 H74 120.0 .
C73 C74 H74 120.0 .
C74 C75 C76 120.0 .
C74 C75 H75 120.0 .
C76 C75 H75 120.0 .
C75 C76 C77 120.0 .
C75 C76 H76 120.0 .
C77 C76 H76 120.0 .
C78 C77 C76 120.0 .
C78 C77 H77 120.0 .
C76 C77 H77 120.0 .
C77 C78 C73 120.0 .
C77 C78 H78 120.0 .
C73 C78 H78 120.0 .
N13 C79 C80 116.8(8) .
N13 C79 H79 121.6 .
C80 C79 H79 121.6 .
N14 C80 C84 119.7(9) .
N14 C80 C79 113.7(7) .
C84 C80 C79 126.6(9) .
N14 C81 C82 123.6(8) .
N14 C81 H81 118.2 .
C82 C81 H81 118.2 .
C83 C82 C81 117.4(9) .
C83 C82 C85 121.4(8) .
C81 C82 C85 121.2(9) .
C84 C83 C82 120.4(9) .
C84 C83 H83 119.8 .
C82 C83 H83 119.8 .
C83 C84 C80 119.6(10) .
C83 C84 H84 120.2 .
C80 C84 H84 120.2 .
C89 C85 C86 116.3(9) .
C89 C85 C82 121.7(8) .
C86 C85 C82 121.9(8) .
N15 C86 C85 125.4(7) .
N15 C86 H86 117.3 .
C85 C86 H86 117.3 .
N15 C87 C88 122.4(9) .
N15 C87 C90 111.5(7) .
C88 C87 C90 125.9(8) .
C87 C88 C89 119.5(10) .
C87 C88 H88 120.3 .
C89 C88 H88 120.3 .
C85 C89 C88 119.8(9) .
C85 C89 H89 120.1 .
C88 C89 H89 120.1 .
N16 C90 C87 117.1(7) .
N16 C90 H90 121.4 .
C87 C90 H90 121.4 .
C92 C91 C96 120.0 .
C92 C91 N16 121.4(6) .
C96 C91 N16 118.6(6) .
C93 C92 C91 120.0 .
C93 C92 H92 120.0 .
C91 C92 H92 120.0 .
C92 C93 C94 120.0 .
C92 C93 H93 120.0 .
C94 C93 H93 120.0 .
C93 C94 C95 120.0 .
C93 C94 H94 120.0 .
C95 C94 H94 120.0 .
C96 C95 C94 120.0 .
C96 C95 H95 120.0 .
C94 C95 H95 120.0 .
C95 C96 C91 120.0 .
C95 C96 H96 120.0 .
C91 C96 H96 120.0 .
C98 C97 C102 120.0 .
C98 C97 N17 119.9(6) .
C102 C97 N17 119.9(6) .
C97 C98 C99 120.0 .
C97 C98 H98 120.0 .
C99 C98 H98 120.0 .
C100 C99 C98 120.0 .
C100 C99 H99 120.0 .
C98 C99 H99 120.0 .
C99 C100 C101 120.0 .
C99 C100 H100 120.0 .
C101 C100 H100 120.0 .
C102 C101 C100 120.0 .
C102 C101 H101 120.0 .
C100 C101 H101 120.0 .
C101 C102 C97 120.0 .
C101 C102 H102 120.0 .
C97 C102 H102 120.0 .
N17 C103 C104 118.9(7) .
N17 C103 H103 120.6 .
C104 C103 H103 120.6 .
N18 C104 C108 122.3(8) .
N18 C104 C103 110.7(8) .
C108 C104 C103 127.1(8) .
N18 C105 C106 124.7(6) .
N18 C105 H105 117.6 .
C106 C105 H105 117.6 .
C107 C106 C105 117.8(7) .
C107 C106 C109 121.8(7) .
C105 C106 C109 120.4(6) .
C106 C107 C108 118.5(8) .
C106 C107 H107 120.8 .
C108 C107 H107 120.8 .
C104 C108 C107 119.2(8) .
C104 C108 H108 120.4 .
C107 C108 H108 120.4 .
C113 C109 C110 118.1(7) .
C113 C109 C106 120.8(7) .
C110 C109 C106 121.0(6) .
N19 C110 C109 122.9(6) .
N19 C110 H110 118.5 .
C109 C110 H110 118.5 .
N19 C111 C112 122.2(7) .
N19 C111 C114 112.7(6) .
C112 C111 C114 125.1(6) .
C113 C112 C111 118.1(7) .
C113 C112 H112 120.9 .
C111 C112 H112 120.9 .
C112 C113 C109 120.1(7) .
C112 C113 H113 119.9 .
C109 C113 H113 119.9 .
N20 C114 C111 117.8(6) .
N20 C114 H114 121.1 .
C111 C114 H114 121.1 .
C116 C115 C120 120.0 .
C116 C115 N20 120.1(5) .
C120 C115 N20 119.9(5) .
C117 C116 C115 120.0 .
C117 C116 H116 120.0 .
C115 C116 H116 120.0 .
C116 C117 C118 120.0 .
C116 C117 H117 120.0 .
C118 C117 H117 120.0 .
C119 C118 C117 120.0 .
C119 C118 H118 120.0 .
C117 C118 H118 120.0 .
C120 C119 C118 120.0 .
C120 C119 H119 120.0 .
C118 C119 H119 120.0 .
C119 C120 C115 120.0 .
C119 C120 H120 120.0 .
C115 C120 H120 120.0 .
C122 C121 C126 120.0 .
C122 C121 N21 118.6(5) .
C126 C121 N21 121.3(5) .
C121 C122 C123 120.0 .
C121 C122 H122 120.0 .
C123 C122 H122 120.0 .
C122 C123 C124 120.0 .
C122 C123 H123 120.0 .
C124 C123 H123 120.0 .
C125 C124 C123 120.0 .
C125 C124 H124 120.0 .
C123 C124 H124 120.0 .
C124 C125 C126 120.0 .
C124 C125 H125 120.0 .
C126 C125 H125 120.0 .
C125 C126 C121 120.0 .
C125 C126 H126 120.0 .
C121 C126 H126 120.0 .
N21 C127 C128 116.5(8) .
N21 C127 H127 121.7 .
C128 C127 H127 121.7 .
C132 C128 N22 123.6(7) .
C132 C128 C127 123.4(8) .
N22 C128 C127 112.9(7) .
N22 C129 C130 121.7(7) .
N22 C129 H129 119.1 .
C130 C129 H129 119.1 .
C131 C130 C129 119.5(7) .
C131 C130 C133 120.7(8) .
C129 C130 C133 119.8(7) .
C130 C131 C132 120.3(8) .
C130 C131 H131 119.8 .
C132 C131 H131 119.8 .
C128 C132 C131 116.9(8) .
C128 C132 H132 121.6 .
C131 C132 H132 121.6 .
C137 C133 C134 119.1(7) .
C137 C133 C130 122.4(7) .
C134 C133 C130 118.5(7) .
N23 C134 C133 121.0(6) .
N23 C134 H134 119.5 .
C133 C134 H134 119.5 .
N23 C135 C136 123.2(6) .
N23 C135 C138 112.1(6) .
C136 C135 C138 124.7(6) .
C137 C136 C135 117.8(7) .
C137 C136 H136 121.1 .
C135 C136 H136 121.1 .
C133 C137 C136 120.8(7) .
C133 C137 H137 119.6 .
C136 C137 H137 119.6 .
N24 C138 C135 117.7(6) .
N24 C138 H138 121.1 .
C135 C138 H138 121.1 .
C144 C139 C140 120.9(7) .
C144 C139 N24 119.8(7) .
C140 C139 N24 119.3(7) .
C139 C140 C141 118.4(8) .
C139 C140 H140 120.8 .
C141 C140 H140 120.8 .
C142 C141 C140 120.3(8) .
C142 C141 H141 119.8 .
C140 C141 H141 119.8 .
C143 C142 C141 120.1(7) .
C143 C142 H142 119.9 .
C141 C142 H142 119.9 .
C142 C143 C144 122.2(8) .
C142 C143 H143 118.9 .
C144 C143 H143 118.9 .
C139 C144 C143 118.0(8) .
C139 C144 H144 121.0 .
C143 C144 H144 121.0 .
N25 C145 C146 176.4(16) .
C145 C146 H14A 109.5 .
C145 C146 H14B 109.5 .
H14A C146 H14B 109.5 .
C145 C146 H14C 109.5 .
H14A C146 H14C 109.5 .
H14B C146 H14C 109.5 .
N26 C147 C148 175.3(16) .
C147 C148 H14D 109.5 .
C147 C148 H14E 109.5 .
H14D C148 H14E 109.5 .
C147 C148 H14F 109.5 .
H14D C148 H14F 109.5 .
H14E C148 H14F 109.5 .
C2E O1E C4E 120(3) .
C4E C1E H1E1 109.5 .
C4E C1E H1E2 109.5 .
H1E1 C1E H1E2 109.5 .
C4E C1E H1E3 109.5 .
H1E1 C1E H1E3 109.5 .
H1E2 C1E H1E3 109.5 .
O1E C2E C3E 102(3) .
O1E C2E H2E1 111.4 .
C3E C2E H2E1 111.4 .
O1E C2E H2E2 111.4 .
C3E C2E H2E2 111.4 .
H2E1 C2E H2E2 109.3 .
C2E C3E H3E1 110.9 .
C2E C3E H3E2 108.0 .
H3E1 C3E H3E2 109.5 .
C2E C3E H3E3 109.5 .
H3E1 C3E H3E3 109.5 .
H3E2 C3E H3E3 109.5 .
C1E C4E O1E 122(3) .
C1E C4E H4E1 106.8 .
O1E C4E H4E1 106.8 .
C1E C4E H4E2 106.8 .
O1E C4E H4E2 106.8 .
H4E1 C4E H4E2 106.7 .
C7 N1 C1 117.9(8) .
C7 N1 Fe1 115.1(5) .
C1 N1 Fe1 127.0(6) .
C9 N2 C8 117.5(6) .
C9 N2 Fe1 128.0(5) .
C8 N2 Fe1 114.5(4) .
C14 N3 C15 118.6(6) .
C14 N3 Fe2 128.6(5) .
C15 N3 Fe2 112.8(4) .
C18 N4 C19 116.4(5) .
C18 N4 Fe2 114.7(4) .
C19 N4 Fe2 128.3(4) .
C31 N5 C25 118.6(6) .
C31 N5 Fe1 115.3(4) .
C25 N5 Fe1 126.1(5) .
C33 N6 C32 117.0(6) .
C33 N6 Fe1 129.7(5) .
C32 N6 Fe1 113.3(4) .
C38 N7 C39 117.8(7) .
C38 N7 Fe3 128.4(6) .
C39 N7 Fe3 113.8(4) .
C42 N8 C43 117.2(7) .
C42 N8 Fe3 114.3(5) .
C43 N8 Fe3 127.9(6) .
C55 N9 C49 120.2(6) .
C55 N9 Fe1 114.3(5) .
C49 N9 Fe1 125.3(5) .
C56 N10 C57 119.0(6) .
C56 N10 Fe1 114.2(4) .
C57 N10 Fe1 126.8(4) .
C63 N11 C62 117.9(6) .
C63 N11 Fe4 114.9(5) .
C62 N11 Fe4 127.0(5) .
C66 N12 C67 117.0(7) .
C66 N12 Fe4 115.4(6) .
C67 N12 Fe4 127.6(5) .
C79 N13 C73 117.8(8) .
C79 N13 Fe2 115.0(6) .
C73 N13 Fe2 127.1(5) .
C81 N14 C80 119.0(7) .
C81 N14 Fe2 128.6(5) .
C80 N14 Fe2 112.4(6) .
C86 N15 C87 116.2(7) .
C86 N15 Fe3 129.0(5) .
C87 N15 Fe3 114.6(5) .
C90 N16 C91 117.4(7) .
C90 N16 Fe3 116.1(6) .
C91 N16 Fe3 126.4(5) .
C103 N17 C97 115.9(8) .
C103 N17 Fe2 115.2(6) .
C97 N17 Fe2 129.0(7) .
C105 N18 C104 117.1(7) .
C105 N18 Fe2 128.3(5) .
C104 N18 Fe2 114.4(5) .
C110 N19 C111 118.0(6) .
C110 N19 Fe4 129.1(5) .
C111 N19 Fe4 112.9(5) .
C114 N20 C115 117.1(6) .
C114 N20 Fe4 113.9(5) .
C115 N20 Fe4 128.4(5) .
C127 N21 C121 115.4(7) .
C127 N21 Fe3 115.1(5) .
C121 N21 Fe3 129.4(5) .
C129 N22 C128 117.8(7) .
C129 N22 Fe3 128.6(6) .
C128 N22 Fe3 113.6(5) .
C135 N23 C134 117.9(6) .
C135 N23 Fe4 114.8(4) .
C134 N23 Fe4 127.3(5) .
C138 N24 C139 118.6(6) .
C138 N24 Fe4 114.2(5) .
C139 N24 Fe4 127.1(5) .
F8 As2 F7 91.5 .
F8 As2 F9 91.2 .
F7 As2 F9 90.1 .
F8 As2 F12 90.2 .
F7 As2 F12 176.9 .
F9 As2 F12 92.5 .
F8 As2 F10 177.9 .
F7 As2 F10 89.6 .
F9 As2 F10 90.5 .
F12 As2 F10 88.6 .
F8 As2 F11 90.4 .
F7 As2 F11 88.7 .
F9 As2 F11 178.0 .
F12 As2 F11 88.7 .
F10 As2 F11 87.9 .
F8A As2A F7A 91.5 .
F8A As2A F9A 91.2 .
F7A As2A F9A 90.1 .
F8A As2A F12A 90.2 .
F7A As2A F12A 176.9 .
F9A As2A F12A 92.5 .
F8A As2A F10A 177.9 .
F7A As2A F10A 89.6 .
F9A As2A F10A 90.5 .
F12A As2A F10A 88.6 .
F8A As2A F11A 90.4 .
F7A As2A F11A 88.7 .
F9A As2A F11A 178.0 .
F12A As2A F11A 88.7 .
F10A As2A F11A 87.9 .
F15 As7 F14 91.5 .
F15 As7 F16 91.2 .
F14 As7 F16 90.1 .
F15 As7 F13 90.2 .
F14 As7 F13 176.9 .
F16 As7 F13 92.5 .
F15 As7 F17 177.9 .
F14 As7 F17 89.6 .
F16 As7 F17 90.5 .
F13 As7 F17 88.6 .
F15 As7 F18 90.4 .
F14 As7 F18 88.7 .
F16 As7 F18 178.0 .
F13 As7 F18 88.7 .
F17 As7 F18 87.9 .
F15 F15 As7 143.4(14) 2_665
F41 As6 F40 91.5 .
F41 As6 F42 91.2 .
F40 As6 F42 90.1 .
F41 As6 F45 90.2 .
F40 As6 F45 176.9 .
F42 As6 F45 92.5 .
F41 As6 F43 177.9 .
F40 As6 F43 89.6 .
F42 As6 F43 90.5 .
F45 As6 F43 88.6 .
F41 As6 F44 90.4 .
F40 As6 F44 88.7 .
F42 As6 F44 178.0 .
F45 As6 F44 88.7 .
F43 As6 F44 87.9 .
F47 As8 F46 91.5 .
F47 As8 F48 91.2 .
F46 As8 F48 90.1 .
F47 As8 F51 90.2 .
F46 As8 F51 176.9 .
F48 As8 F51 92.5 .
F47 As8 F49 177.9 .
F46 As8 F49 89.6 .
F48 As8 F49 90.5 .
F51 As8 F49 88.6 .
F47 As8 F50 90.4 .
F46 As8 F50 88.7 .
F48 As8 F50 178.0 .
F51 As8 F50 88.7 .
F49 As8 F50 87.9 .
F47A As8A F46A 91.5 .
F47A As8A F48A 91.2 .
F46A As8A F48A 90.1 .
F47A As8A F51A 90.2 .
F46A As8A F51A 176.9 .
F48A As8A F51A 92.5 .
F47A As8A F49A 177.9 .
F46A As8A F49A 89.6 .
F48A As8A F49A 90.5 .
F51A As8A F49A 88.6 .
F47A As8A F50A 90.4 .
F46A As8A F50A 88.7 .
F48A As8A F50A 178.0 .
F51A As8A F50A 88.7 .
F49A As8A F50A 87.9 .
N9 Fe1 N5 99.0(2) .
N9 Fe1 N6 174.8(2) .
N5 Fe1 N6 80.7(2) .
N9 Fe1 N1 97.7(3) .
N5 Fe1 N1 97.3(2) .
N6 Fe1 N1 87.5(3) .
N9 Fe1 N2 87.4(2) .
N5 Fe1 N2 173.4(2) .
N6 Fe1 N2 93.1(2) .
N1 Fe1 N2 80.3(2) .
N9 Fe1 N10 80.6(2) .
N5 Fe1 N10 88.9(2) .
N6 Fe1 N10 94.2(2) .
N1 Fe1 N10 173.8(2) .
N2 Fe1 N10 93.6(2) .
N17 Fe2 N4 95.0(2) .
N17 Fe2 N18 80.9(3) .
N4 Fe2 N18 86.1(2) .
N17 Fe2 N13 98.8(3) .
N4 Fe2 N13 99.2(3) .
N18 Fe2 N13 174.6(2) .
N17 Fe2 N14 89.4(2) .
N4 Fe2 N14 175.4(2) .
N18 Fe2 N14 93.1(3) .
N13 Fe2 N14 81.5(3) .
N17 Fe2 N3 172.4(3) .
N4 Fe2 N3 80.8(2) .
N18 Fe2 N3 92.5(2) .
N13 Fe2 N3 88.2(2) .
N14 Fe2 N3 94.7(2) .
N21 Fe3 N16 97.5(3) .
N21 Fe3 N15 175.1(3) .
N16 Fe3 N15 80.5(3) .
N21 Fe3 N22 81.6(3) .
N16 Fe3 N22 88.8(3) .
N15 Fe3 N22 93.9(3) .
N21 Fe3 N7 88.9(3) .
N16 Fe3 N7 173.0(3) .
N15 Fe3 N7 93.3(3) .
N22 Fe3 N7 94.9(2) .
N21 Fe3 N8 98.0(3) .
N16 Fe3 N8 95.7(3) .
N15 Fe3 N8 86.6(3) .
N22 Fe3 N8 175.5(3) .
N7 Fe3 N8 80.6(3) .
N12 Fe4 N24 97.7(2) .
N12 Fe4 N20 96.0(3) .
N24 Fe4 N20 98.2(2) .
N12 Fe4 N23 88.5(3) .
N24 Fe4 N23 80.8(2) .
N20 Fe4 N23 175.6(3) .
N12 Fe4 N19 173.7(2) .
N24 Fe4 N19 88.3(2) .
N20 Fe4 N19 81.3(3) .
N23 Fe4 N19 94.4(2) .
N12 Fe4 N11 80.3(2) .
N24 Fe4 N11 175.1(2) .
N20 Fe4 N11 86.5(2) .
N23 Fe4 N11 94.7(2) .
N19 Fe4 N11 93.9(2) .
F6 As1 F5 170.1(8) .
F6 As1 F3 94.0(5) .
F5 As1 F3 94.5(6) .
F6 As1 F2 91.6(4) .
F5 As1 F2 92.8(5) .
F3 As1 F2 95.1(3) .
F6 As1 F1 89.1(5) .
F5 As1 F1 86.4(6) .
F3 As1 F1 86.0(4) .
F2 As1 F1 178.7(4) .
F6 As1 F4 82.8(6) .
F5 As1 F4 88.7(7) .
F3 As1 F4 176.6(5) .
F2 As1 F4 86.0(4) .
F1 As1 F4 93.0(4) .
F29 As3 F28 91.5 .
F29 As3 F30 91.2 .
F28 As3 F30 90.1 .
F29 As3 F33 90.2 .
F28 As3 F33 176.9 .
F30 As3 F33 92.5 .
F29 As3 F31 177.9 .
F28 As3 F31 89.6 .
F30 As3 F31 90.5 .
F33 As3 F31 88.6 .
F29 As3 F32 90.4 .
F28 As3 F32 88.7 .
F30 As3 F32 178.0 .
F33 As3 F32 88.7 .
F31 As3 F32 87.9 .
F21 As4 F19 91.5 .
F21 As4 F22 91.2 .
F19 As4 F22 90.1 .
F21 As4 F25 90.2 .
F19 As4 F25 176.9 .
F22 As4 F25 92.5 .
F21 As4 F23 177.9 .
F19 As4 F23 89.6 .
F22 As4 F23 90.5 .
F25 As4 F23 88.6 .
F21 As4 F24 90.4 .
F19 As4 F24 88.7 .
F22 As4 F24 178.0 .
F25 As4 F24 88.7 .
F23 As4 F24 87.9 .
F20A As4A F19A 91.5 .
F20A As4A F22A 91.2 .
F19A As4A F22A 90.1 .
F20A As4A F25A 90.2 .
F19A As4A F25A 176.90(6) .
F22A As4A F25A 92.5 .
F20A As4A F23A 177.9 .
F19A As4A F23A 89.6 .
F22A As4A F23A 90.5 .
F25A As4A F23A 88.6 .
F20A As4A F24A 90.4 .
F19A As4A F24A 88.7 .
F22A As4A F24A 178.0 .
F25A As4A F24A 88.7 .
F23A As4A F24A 87.9 .
F35 As5 F34 91.5 .
F35 As5 F36 91.2 .
F34 As5 F36 90.1 .
F35 As5 F39 90.2 .
F34 As5 F39 176.9 .
F36 As5 F39 92.5 .
F35 As5 F37 177.9 .
F34 As5 F37 89.6 .
F36 As5 F37 90.5 .
F39 As5 F37 88.6 .
F35 As5 F38 90.4 .
F34 As5 F38 88.7 .
F36 As5 F38 178.0 .
F39 As5 F38 88.7 .
F37 As5 F38 87.9 .
F35A As5A F34A 91.5 .
F35A As5A F36A 91.2 .
F34A As5A F36A 90.1 .
F35A As5A F39A 90.2 .
F34A As5A F39A 176.9 .
F36A As5A F39A 92.5 .
F35A As5A F37A 177.9 .
F34A As5A F37A 89.6 .
F36A As5A F37A 90.5 .
F39A As5A F37A 88.6 .
F35A As5A F38A 90.4 .
F34A As5A F38A 88.7 .
F36A As5A F38A 178.0 .
F39A As5A F38A 88.7 .
F37A As5A F38A 87.9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.35(2) .
C1 C2 1.44(2) .
C1 N1 1.421(12) .
C2 C3 1.440(14) .
C2 H2 0.9500 .
C3 C4 1.34(2) .
C3 H3 0.9500 .
C4 C5 1.259(19) .
C4 H4 0.9500 .
C5 C6 1.445(14) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 N1 1.245(10) .
C7 C8 1.461(10) .
C7 H7 0.9500 .
C8 N2 1.362(9) .
C8 C12 1.371(11) .
C9 N2 1.347(8) .
C9 C10 1.388(9) .
C9 H9 0.9500 .
C10 C11 1.365(11) .
C10 C13 1.482(9) .
C11 C12 1.379(11) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C17 1.358(10) .
C13 C14 1.413(9) .
C14 N3 1.328(8) .
C14 H14 0.9500 .
C15 N3 1.363(8) .
C15 C16 1.400(9) .
C15 C18 1.444(9) .
C16 C17 1.381(10) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 N4 1.268(8) .
C18 H18 0.9500 .
C19 C24 1.341(11) .
C19 C20 1.376(11) .
C19 N4 1.455(8) .
C20 C21 1.337(12) .
C20 H20 0.9500 .
C21 C22 1.403(15) .
C21 H21 0.9500 .
C22 C23 1.305(14) .
C22 H22 0.9500 .
C23 C24 1.400(12) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.379(10) .
C25 C30 1.385(10) .
C25 N5 1.451(8) .
C26 C27 1.421(11) .
C26 H26 0.9500 .
C27 C28 1.320(12) .
C27 H27 0.9500 .
C28 C29 1.361(13) .
C28 H28 0.9500 .
C29 C30 1.389(12) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 N5 1.280(9) .
C31 C32 1.423(10) .
C31 H31 0.9500 .
C32 N6 1.374(9) .
C32 C36 1.383(11) .
C33 N6 1.325(8) .
C33 C34 1.359(10) .
C33 H33 0.9500 .
C34 C35 1.385(12) .
C34 C37 1.493(9) .
C35 C36 1.377(11) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C41 1.374(12) .
C37 C38 1.390(11) .
C38 N7 1.335(8) .
C38 H38 0.9500 .
C39 C40 1.351(12) .
C39 N7 1.369(10) .
C39 C42 1.451(10) .
C40 C41 1.418(11) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 N8 1.267(11) .
C42 H42 0.9500 .
C43 C44 1.3900 .
C43 C48 1.3900 .
C43 N8 1.433(7) .
C44 C45 1.3900 .
C44 H44 0.9500 .
C45 C46 1.3900 .
C45 H45 0.9500 .
C46 C47 1.3900 .
C46 H46 0.9500 .
C47 C48 1.3900 .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C54 1.370(11) .
C49 C50 1.393(12) .
C49 N9 1.448(9) .
C50 C51 1.380(14) .
C50 H50 0.9500 .
C51 C52 1.390(16) .
C51 H51 0.9500 .
C52 C53 1.355(16) .
C52 H52 0.9500 .
C53 C54 1.397(12) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 N9 1.268(9) .
C55 C56 1.446(10) .
C55 H55 0.9500 .
C56 N10 1.335(8) .
C56 C60 1.392(10) .
C57 N10 1.343(9) .
C57 C58 1.386(9) .
C57 H57 0.9500 .
C58 C59 1.409(11) .
C58 C61 1.467(10) .
C59 C60 1.387(10) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 C65 1.379(11) .
C61 C62 1.394(10) .
C62 N11 1.348(9) .
C62 H62 0.9500 .
C63 N11 1.345(10) .
C63 C64 1.380(12) .
C63 C66 1.447(12) .
C64 C65 1.385(12) .
C64 H64 0.9500 .
C65 H65 0.9500 .
C66 N12 1.282(10) .
C66 H66 0.9500 .
C67 C68 1.3900 .
C67 C72 1.3900 .
C67 N12 1.434(8) .
C68 C69 1.3900 .
C68 H68 0.9500 .
C69 C70 1.3900 .
C69 H69 0.9500 .
C70 C71 1.3900 .
C70 H70 0.9500 .
C71 C72 1.3900 .
C71 H71 0.9500 .
C72 H72 0.9500 .
C73 C74 1.3900 .
C73 C78 1.3900 .
C73 N13 1.454(8) .
C74 C75 1.3900 .
C74 H74 0.9500 .
C75 C76 1.3900 .
C75 H75 0.9500 .
C76 C77 1.3900 .
C76 H76 0.9500 .
C77 C78 1.3900 .
C77 H77 0.9500 .
C78 H78 0.9500 .
C79 N13 1.275(10) .
C79 C80 1.452(13) .
C79 H79 0.9500 .
C80 N14 1.380(11) .
C80 C84 1.413(13) .
C81 N14 1.309(10) .
C81 C82 1.412(10) .
C81 H81 0.9500 .
C82 C83 1.378(15) .
C82 C85 1.452(13) .
C83 C84 1.364(16) .
C83 H83 0.9500 .
C84 H84 0.9500 .
C85 C89 1.386(13) .
C85 C86 1.399(11) .
C86 N15 1.343(10) .
C86 H86 0.9500 .
C87 N15 1.374(10) .
C87 C88 1.376(14) .
C87 C90 1.459(13) .
C88 C89 1.397(15) .
C88 H88 0.9500 .
C89 H89 0.9500 .
C90 N16 1.259(10) .
C90 H90 0.9500 .
C91 C92 1.3900 .
C91 C96 1.3900 .
C91 N16 1.462(9) .
C92 C93 1.3900 .
C92 H92 0.9500 .
C93 C94 1.3900 .
C93 H93 0.9500 .
C94 C95 1.3900 .
C94 H94 0.9500 .
C95 C96 1.3900 .
C95 H95 0.9500 .
C96 H96 0.9500 .
C97 C98 1.3900 .
C97 C102 1.3900 .
C97 N17 1.429(8) .
C98 C99 1.3900 .
C98 H98 0.9500 .
C99 C100 1.3900 .
C99 H99 0.9500 .
C100 C101 1.3900 .
C100 H100 0.9500 .
C101 C102 1.3900 .
C101 H101 0.9500 .
C102 H102 0.9500 .
C103 N17 1.241(12) .
C103 C104 1.465(12) .
C103 H103 0.9500 .
C104 N18 1.363(9) .
C104 C108 1.390(14) .
C105 N18 1.319(8) .
C105 C106 1.405(10) .
C105 H105 0.9500 .
C106 C107 1.384(11) .
C106 C109 1.471(11) .
C107 C108 1.402(14) .
C107 H107 0.9500 .
C108 H108 0.9500 .
C109 C113 1.386(10) .
C109 C110 1.390(10) .
C110 N19 1.325(9) .
C110 H110 0.9500 .
C111 N19 1.369(8) .
C111 C112 1.390(11) .
C111 C114 1.451(10) .
C112 C113 1.372(11) .
C112 H112 0.9500 .
C113 H113 0.9500 .
C114 N20 1.273(9) .
C114 H114 0.9500 .
C115 C116 1.3900 .
C115 C120 1.3900 .
C115 N20 1.407(8) .
C116 C117 1.3900 .
C116 H116 0.9500 .
C117 C118 1.3900 .
C117 H117 0.9500 .
C118 C119 1.3900 .
C118 H118 0.9500 .
C119 C120 1.3900 .
C119 H119 0.9500 .
C120 H120 0.9500 .
C121 C122 1.3900 .
C121 C126 1.3900 .
C121 N21 1.425(7) .
C122 C123 1.3900 .
C122 H122 0.9500 .
C123 C124 1.3900 .
C123 H123 0.9500 .
C124 C125 1.3900 .
C124 H124 0.9500 .
C125 C126 1.3900 .
C125 H125 0.9500 .
C126 H126 0.9500 .
C127 N21 1.296(11) .
C127 C128 1.459(10) .
C127 H127 0.9500 .
C128 C132 1.359(12) .
C128 N22 1.371(10) .
C129 N22 1.333(9) .
C129 C130 1.395(11) .
C129 H129 0.9500 .
C130 C131 1.345(12) .
C130 C133 1.522(10) .
C131 C132 1.410(12) .
C131 H131 0.9500 .
C132 H132 0.9500 .
C133 C137 1.349(11) .
C133 C134 1.398(10) .
C134 N23 1.346(8) .
C134 H134 0.9500 .
C135 N23 1.342(9) .
C135 C136 1.383(10) .
C135 C138 1.454(10) .
C136 C137 1.358(11) .
C136 H136 0.9500 .
C137 H137 0.9500 .
C138 N24 1.284(9) .
C138 H138 0.9500 .
C139 C144 1.393(11) .
C139 C140 1.394(11) .
C139 N24 1.421(9) .
C140 C141 1.403(11) .
C140 H140 0.9500 .
C141 C142 1.383(13) .
C141 H141 0.9500 .
C142 C143 1.340(13) .
C142 H142 0.9500 .
C143 C144 1.394(11) .
C143 H143 0.9500 .
C144 H144 0.9500 .
N25 C145 1.097(15) .
C145 C146 1.45(2) .
C146 H14A 0.9800 .
C146 H14B 0.9800 .
C146 H14C 0.9800 .
N26 C147 1.123(13) .
C147 C148 1.381(18) .
C148 H14D 0.9800 .
C148 H14E 0.9800 .
C148 H14F 0.9800 .
O1E C2E 1.18(3) .
O1E C4E 1.51(6) .
C1E C4E 1.50(6) .
C1E H1E1 0.9800 .
C1E H1E2 0.9800 .
C1E H1E3 0.9800 .
C2E C3E 1.79(5) .
C2E H2E1 0.9900 .
C2E H2E2 0.9900 .
C3E H3E1 0.9800 .
C3E H3E2 0.9800 .
C3E H3E3 0.9800 .
C4E H4E1 0.9900 .
C4E H4E2 0.9900 .
N1 Fe1 1.980(6) .
N2 Fe1 1.981(6) .
N3 Fe2 1.982(5) .
N4 Fe2 1.969(5) .
N5 Fe1 1.974(6) .
N6 Fe1 1.976(6) .
N7 Fe3 1.978(6) .
N8 Fe3 1.988(6) .
N9 Fe1 1.966(6) .
N10 Fe1 1.979(5) .
N11 Fe4 1.985(6) .
N12 Fe4 1.961(7) .
N13 Fe2 1.980(7) .
N14 Fe2 1.982(6) .
N15 Fe3 1.968(6) .
N16 Fe3 1.967(6) .
N17 Fe2 1.960(6) .
N18 Fe2 1.976(6) .
N19 Fe4 1.978(6) .
N20 Fe4 1.977(6) .
N21 Fe3 1.960(7) .
N22 Fe3 1.978(6) .
N23 Fe4 1.977(6) .
N24 Fe4 1.972(6) .
F1 As1 1.721(6) .
F2 As1 1.667(5) .
F3 As1 1.654(6) .
F4 As1 1.748(7) .
F5 As1 1.628(7) .
F6 As1 1.622(7) .
As2 F8 1.6744 .
As2 F7 1.6943 .
As2 F9 1.6946 .
As2 F12 1.7062 .
As2 F10 1.7073 .
As2 F11 1.7261 .
As2A F8A 1.6745 .
As2A F7A 1.6943 .
As2A F9A 1.6946 .
As2A F12A 1.7062 .
As2A F10A 1.7073 .
As2A F11A 1.7261 .
As7 F15 1.6744 .
As7 F14 1.6943 .
As7 F16 1.6945 .
As7 F13 1.7062 .
As7 F17 1.7073 .
As7 F18 1.7261 .
F15 F15 1.319(15) 2_665
As6 F41 1.6744 .
As6 F40 1.6943 .
As6 F42 1.6947 .
As6 F45 1.7062 .
As6 F43 1.7073 .
As6 F44 1.7261 .
As8 F47 1.6744 .
As8 F46 1.6942 .
As8 F48 1.6946 .
As8 F51 1.7062 .
As8 F49 1.7073 .
As8 F50 1.7261 .
As8A F47A 1.6744 .
As8A F46A 1.6943 .
As8A F48A 1.6946 .
As8A F51A 1.7062 .
As8A F49A 1.7073 .
As8A F50A 1.7261 .
As3 F29 1.6743 .
As3 F28 1.6942 .
As3 F30 1.6946 .
As3 F33 1.7062 .
As3 F31 1.7073 .
As3 F32 1.7261 .
As4 F21 1.6744 .
As4 F19 1.6943 .
As4 F22 1.6946 .
As4 F25 1.7061 .
As4 F23 1.7073 .
As4 F24 1.7261 .
As4A F20A 1.6743 .
As4A F19A 1.6943 .
As4A F22A 1.6946 .
As4A F25A 1.7062 .
As4A F23A 1.7073 .
As4A F24A 1.7261 .
As5 F35 1.6744 .
As5 F34 1.6942 .
As5 F36 1.6946 .
As5 F39 1.7062 .
As5 F37 1.7072 .
As5 F38 1.7261 .
As5A F35A 1.6744 .
As5A F34A 1.6943 .
As5A F36A 1.6946 .
As5A F39A 1.7062 .
As5A F37A 1.7072 .
As5A F38A 1.7261 .
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_4
C6 C1 C2 C3 5.1(18) .
N1 C1 C2 C3 -178.4(9) .
C1 C2 C3 C4 -1.0(18) .
C2 C3 C4 C5 -3(2) .
C3 C4 C5 C6 4(2) .
C2 C1 C6 C5 -4.8(19) .
N1 C1 C6 C5 178.7(10) .
C4 C5 C6 C1 0.3(19) .
N1 C7 C8 N2 0.5(13) .
N1 C7 C8 C12 179.4(10) .
N2 C9 C10 C11 -1.4(12) .
N2 C9 C10 C13 174.7(6) .
C9 C10 C11 C12 0.0(15) .
C13 C10 C11 C12 -175.9(9) .
N2 C8 C12 C11 -6.8(16) .
C7 C8 C12 C11 174.4(10) .
C10 C11 C12 C8 3.9(17) .
C11 C10 C13 C17 129.1(9) .
C9 C10 C13 C17 -46.7(10) .
C11 C10 C13 C14 -47.6(11) .
C9 C10 C13 C14 136.6(7) .
C17 C13 C14 N3 -1.2(10) .
C10 C13 C14 N3 175.7(6) .
N3 C15 C16 C17 -1.6(10) .
C18 C15 C16 C17 175.1(7) .
C14 C13 C17 C16 3.0(10) .
C10 C13 C17 C16 -173.7(7) .
C15 C16 C17 C13 -1.7(11) .
N3 C15 C18 N4 0.8(9) .
C16 C15 C18 N4 -176.1(7) .
C24 C19 C20 C21 0.7(16) .
N4 C19 C20 C21 178.2(10) .
C19 C20 C21 C22 1.4(18) .
C20 C21 C22 C23 -2.6(16) .
C21 C22 C23 C24 1.7(15) .
C20 C19 C24 C23 -1.7(13) .
N4 C19 C24 C23 -179.1(8) .
C22 C23 C24 C19 0.5(15) .
C30 C25 C26 C27 -4.4(12) .
N5 C25 C26 C27 176.6(7) .
C25 C26 C27 C28 1.8(13) .
C26 C27 C28 C29 0.6(15) .
C27 C28 C29 C30 -0.5(17) .
C26 C25 C30 C29 4.7(14) .
N5 C25 C30 C29 -176.3(9) .
C28 C29 C30 C25 -2.2(16) .
N5 C31 C32 N6 -0.3(10) .
N5 C31 C32 C36 179.4(8) .
N6 C33 C34 C35 -2.3(11) .
N6 C33 C34 C37 175.0(6) .
C33 C34 C35 C36 3.7(13) .
C37 C34 C35 C36 -173.4(8) .
C34 C35 C36 C32 -1.4(14) .
N6 C32 C36 C35 -2.5(13) .
C31 C32 C36 C35 177.8(9) .
C33 C34 C37 C41 -47.4(10) .
C35 C34 C37 C41 129.6(10) .
C33 C34 C37 C38 136.2(8) .
C35 C34 C37 C38 -46.8(11) .
C41 C37 C38 N7 -2.9(12) .
C34 C37 C38 N7 173.5(7) .
N7 C39 C40 C41 -3.1(14) .
C42 C39 C40 C41 176.4(9) .
C38 C37 C41 C40 6.6(13) .
C34 C37 C41 C40 -169.9(8) .
C39 C40 C41 C37 -3.7(14) .
C40 C39 C42 N8 -178.3(9) .
N7 C39 C42 N8 1.2(11) .
C48 C43 C44 C45 0.0 .
N8 C43 C44 C45 178.0(8) .
C43 C44 C45 C46 0.0 .
C44 C45 C46 C47 0.0 .
C45 C46 C47 C48 0.0 .
C46 C47 C48 C43 0.0 .
C44 C43 C48 C47 0.0 .
N8 C43 C48 C47 -178.1(7) .
C54 C49 C50 C51 1.2(17) .
N9 C49 C50 C51 178.3(11) .
C49 C50 C51 C52 1(2) .
C50 C51 C52 C53 -3(2) .
C51 C52 C53 C54 2(2) .
C50 C49 C54 C53 -1.4(15) .
N9 C49 C54 C53 -178.4(8) .
C52 C53 C54 C49 -0.4(16) .
N9 C55 C56 N10 0.0(9) .
N9 C55 C56 C60 179.0(7) .
N10 C57 C58 C59 -5.1(10) .
N10 C57 C58 C61 176.2(6) .
C57 C58 C59 C60 8.2(11) .
C61 C58 C59 C60 -173.2(7) .
C58 C59 C60 C56 -3.9(11) .
N10 C56 C60 C59 -4.0(11) .
C55 C56 C60 C59 177.0(7) .
C57 C58 C61 C65 -56.6(10) .
C59 C58 C61 C65 124.8(8) .
C57 C58 C61 C62 127.5(7) .
C59 C58 C61 C62 -51.1(10) .
C65 C61 C62 N11 -3.4(10) .
C58 C61 C62 N11 172.6(6) .
N11 C63 C64 C65 -4.2(15) .
C66 C63 C64 C65 175.0(9) .
C62 C61 C65 C64 3.7(13) .
C58 C61 C65 C64 -172.3(8) .
C63 C64 C65 C61 -0.1(15) .
N11 C63 C66 N12 3.2(11) .
C64 C63 C66 N12 -176.1(9) .
C72 C67 C68 C69 0.0 .
N12 C67 C68 C69 -178.4(6) .
C67 C68 C69 C70 0.0 .
C68 C69 C70 C71 0.0 .
C69 C70 C71 C72 0.0 .
C70 C71 C72 C67 0.0 .
C68 C67 C72 C71 0.0 .
N12 C67 C72 C71 178.4(6) .
C78 C73 C74 C75 0.0 .
N13 C73 C74 C75 179.2(8) .
C73 C74 C75 C76 0.0 .
C74 C75 C76 C77 0.0 .
C75 C76 C77 C78 0.0 .
C76 C77 C78 C73 0.0 .
C74 C73 C78 C77 0.0 .
N13 C73 C78 C77 -179.2(8) .
N13 C79 C80 N14 -1.9(12) .
N13 C79 C80 C84 177.8(10) .
N14 C81 C82 C83 -3.3(11) .
N14 C81 C82 C85 175.2(7) .
C81 C82 C83 C84 3.4(15) .
C85 C82 C83 C84 -175.1(10) .
C82 C83 C84 C80 1.0(18) .
N14 C80 C84 C83 -5.8(16) .
C79 C80 C84 C83 174.5(11) .
C83 C82 C85 C89 122.2(11) .
C81 C82 C85 C89 -56.3(11) .
C83 C82 C85 C86 -57.8(12) .
C81 C82 C85 C86 123.8(8) .
C89 C85 C86 N15 -6.7(12) .
C82 C85 C86 N15 173.2(7) .
N15 C87 C88 C89 -1.1(19) .
C90 C87 C88 C89 173.8(12) .
C86 C85 C89 C88 7.2(16) .
C82 C85 C89 C88 -172.7(11) .
C87 C88 C89 C85 -4(2) .
N15 C87 C90 N16 0.9(13) .
C88 C87 C90 N16 -174.5(12) .
C96 C91 C92 C93 0.0 .
N16 C91 C92 C93 179.1(7) .
C91 C92 C93 C94 0.0 .
C92 C93 C94 C95 0.0 .
C93 C94 C95 C96 0.0 .
C94 C95 C96 C91 0.0 .
C92 C91 C96 C95 0.0 .
N16 C91 C96 C95 -179.1(7) .
C102 C97 C98 C99 0.0 .
N17 C97 C98 C99 -174.2(11) .
C97 C98 C99 C100 0.0 .
C98 C99 C100 C101 0.0 .
C99 C100 C101 C102 0.0 .
C100 C101 C102 C97 0.0 .
C98 C97 C102 C101 0.0 .
N17 C97 C102 C101 174.2(11) .
N17 C103 C104 N18 0.3(11) .
N17 C103 C104 C108 179.7(9) .
N18 C105 C106 C107 -3.7(11) .
N18 C105 C106 C109 174.1(6) .
C105 C106 C107 C108 4.3(13) .
C109 C106 C107 C108 -173.4(8) .
N18 C104 C108 C107 -5.0(15) .
C103 C104 C108 C107 175.6(9) .
C106 C107 C108 C104 -0.3(15) .
C107 C106 C109 C113 129.3(8) .
C105 C106 C109 C113 -48.4(10) .
C107 C106 C109 C110 -49.2(10) .
C105 C106 C109 C110 133.1(7) .
C113 C109 C110 N19 -4.2(10) .
C106 C109 C110 N19 174.3(6) .
N19 C111 C112 C113 -3.0(12) .
C114 C111 C112 C113 176.1(8) .
C111 C112 C113 C109 -3.3(12) .
C110 C109 C113 C112 6.8(11) .
C106 C109 C113 C112 -171.7(7) .
N19 C111 C114 N20 0.8(10) .
C112 C111 C114 N20 -178.4(8) .
C120 C115 C116 C117 0.0 .
N20 C115 C116 C117 -177.5(6) .
C115 C116 C117 C118 0.0 .
C116 C117 C118 C119 0.0 .
C117 C118 C119 C120 0.0 .
C118 C119 C120 C115 0.0 .
C116 C115 C120 C119 0.0 .
N20 C115 C120 C119 177.5(6) .
C126 C121 C122 C123 0.0 .
N21 C121 C122 C123 176.7(6) .
C121 C122 C123 C124 0.0 .
C122 C123 C124 C125 0.0 .
C123 C124 C125 C126 0.0 .
C124 C125 C126 C121 0.0 .
C122 C121 C126 C125 0.0 .
N21 C121 C126 C125 -176.6(7) .
N21 C127 C128 C132 -176.3(9) .
N21 C127 C128 N22 2.0(11) .
N22 C129 C130 C131 -2.5(12) .
N22 C129 C130 C133 175.4(6) .
C129 C130 C131 C132 5.2(14) .
C133 C130 C131 C132 -172.6(9) .
N22 C128 C132 C131 1.0(15) .
C127 C128 C132 C131 179.1(9) .
C130 C131 C132 C128 -4.5(15) .
C131 C130 C133 C137 120.1(10) .
C129 C130 C133 C137 -57.7(11) .
C131 C130 C133 C134 -60.7(11) .
C129 C130 C133 C134 121.4(8) .
C137 C133 C134 N23 -7.1(13) .
C130 C133 C134 N23 173.7(7) .
N23 C135 C136 C137 -1.5(12) .
C138 C135 C136 C137 176.1(8) .
C134 C133 C137 C136 6.5(13) .
C130 C133 C137 C136 -174.3(8) .
C135 C136 C137 C133 -2.4(13) .
N23 C135 C138 N24 -0.8(10) .
C136 C135 C138 N24 -178.7(7) .
C144 C139 C140 C141 1.3(13) .
N24 C139 C140 C141 -179.7(7) .
C139 C140 C141 C142 -0.4(14) .
C140 C141 C142 C143 -1.4(16) .
C141 C142 C143 C144 2.2(17) .
C140 C139 C144 C143 -0.5(15) .
N24 C139 C144 C143 -179.5(9) .
C142 C143 C144 C139 -1.3(17) .
C4E O1E C2E C3E -171(2) .
C2E O1E C4E C1E -174(3) .
C8 C7 N1 C1 178.3(10) .
C8 C7 N1 Fe1 -4.6(12) .
C6 C1 N1 C7 95.5(14) .
C2 C1 N1 C7 -81.0(13) .
C6 C1 N1 Fe1 -81.2(13) .
C2 C1 N1 Fe1 102.2(12) .
C10 C9 N2 C8 -1.3(10) .
C10 C9 N2 Fe1 179.4(5) .
C12 C8 N2 C9 5.5(12) .
C7 C8 N2 C9 -175.6(7) .
C12 C8 N2 Fe1 -175.2(8) .
C7 C8 N2 Fe1 3.8(9) .
C13 C14 N3 C15 -2.0(10) .
C13 C14 N3 Fe2 176.5(5) .
C16 C15 N3 C14 3.4(10) .
C18 C15 N3 C14 -173.7(6) .
C16 C15 N3 Fe2 -175.3(5) .
C18 C15 N3 Fe2 7.6(7) .
C15 C18 N4 C19 179.3(6) .
C15 C18 N4 Fe2 -9.0(8) .
C24 C19 N4 C18 -98.8(9) .
C20 C19 N4 C18 83.8(9) .
C24 C19 N4 Fe2 90.8(8) .
C20 C19 N4 Fe2 -86.6(9) .
C32 C31 N5 C25 179.1(6) .
C32 C31 N5 Fe1 -2.4(9) .
C26 C25 N5 C31 107.4(9) .
C30 C25 N5 C31 -71.6(10) .
C26 C25 N5 Fe1 -71.0(9) .
C30 C25 N5 Fe1 110.0(8) .
C34 C33 N6 C32 -1.5(10) .
C34 C33 N6 Fe1 179.5(5) .
C36 C32 N6 C33 3.9(11) .
C31 C32 N6 C33 -176.4(6) .
C36 C32 N6 Fe1 -176.9(7) .
C31 C32 N6 Fe1 2.8(8) .
C37 C38 N7 C39 -3.9(10) .
C37 C38 N7 Fe3 176.3(5) .
C40 C39 N7 C38 6.9(12) .
C42 C39 N7 C38 -172.7(7) .
C40 C39 N7 Fe3 -173.2(7) .
C42 C39 N7 Fe3 7.2(9) .
C39 C42 N8 C43 179.7(7) .
C39 C42 N8 Fe3 -9.0(10) .
C44 C43 N8 C42 87.3(8) .
C48 C43 N8 C42 -94.7(8) .
C44 C43 N8 Fe3 -82.6(7) .
C48 C43 N8 Fe3 95.4(6) .
C56 C55 N9 C49 179.4(6) .
C56 C55 N9 Fe1 -5.7(8) .
C54 C49 N9 C55 -85.6(10) .
C50 C49 N9 C55 97.4(10) .
C54 C49 N9 Fe1 100.2(8) .
C50 C49 N9 Fe1 -76.9(10) .
C60 C56 N10 C57 7.3(9) .
C55 C56 N10 C57 -173.6(6) .
C60 C56 N10 Fe1 -173.3(5) .
C55 C56 N10 Fe1 5.7(7) .
C58 C57 N10 C56 -2.6(9) .
C58 C57 N10 Fe1 178.1(5) .
C64 C63 N11 C62 4.6(11) .
C66 C63 N11 C62 -174.8(6) .
C64 C63 N11 Fe4 178.8(7) .
C66 C63 N11 Fe4 -0.6(8) .
C61 C62 N11 C63 -0.7(9) .
C61 C62 N11 Fe4 -174.1(5) .
C63 C66 N12 C67 177.3(7) .
C63 C66 N12 Fe4 -4.2(10) .
C68 C67 N12 C66 -76.2(7) .
C72 C67 N12 C66 105.4(7) .
C68 C67 N12 Fe4 105.6(6) .
C72 C67 N12 Fe4 -72.8(6) .
C80 C79 N13 C73 178.7(7) .
C80 C79 N13 Fe2 -4.0(11) .
C74 C73 N13 C79 -61.1(9) .
C78 C73 N13 C79 118.1(8) .
C74 C73 N13 Fe2 122.0(6) .
C78 C73 N13 Fe2 -58.8(8) .
C82 C81 N14 C80 -1.4(10) .
C82 C81 N14 Fe2 177.3(5) .
C84 C80 N14 C81 6.0(12) .
C79 C80 N14 C81 -174.3(7) .
C84 C80 N14 Fe2 -173.0(8) .
C79 C80 N14 Fe2 6.7(9) .
C85 C86 N15 C87 2.1(11) .
C85 C86 N15 Fe3 -172.5(6) .
C88 C87 N15 C86 1.9(14) .
C90 C87 N15 C86 -173.6(8) .
C88 C87 N15 Fe3 177.4(10) .
C90 C87 N15 Fe3 1.8(10) .
C87 C90 N16 C91 178.2(8) .
C87 C90 N16 Fe3 -3.2(12) .
C92 C91 N16 C90 110.0(9) .
C96 C91 N16 C90 -70.8(9) .
C92 C91 N16 Fe3 -68.4(8) .
C96 C91 N16 Fe3 110.8(6) .
C104 C103 N17 C97 179.8(7) .
C104 C103 N17 Fe2 -1.7(10) .
C98 C97 N17 C103 -74.6(10) .
C102 C97 N17 C103 111.3(9) .
C98 C97 N17 Fe2 107.1(8) .
C102 C97 N17 Fe2 -67.0(10) .
C106 C105 N18 C104 -1.4(10) .
C106 C105 N18 Fe2 -176.7(5) .
C108 C104 N18 C105 5.8(11) .
C103 C104 N18 C105 -174.7(6) .
C108 C104 N18 Fe2 -178.2(7) .
C103 C104 N18 Fe2 1.2(8) .
C109 C110 N19 C111 -1.9(10) .
C109 C110 N19 Fe4 175.9(5) .
C112 C111 N19 C110 5.6(10) .
C114 C111 N19 C110 -173.6(6) .
C112 C111 N19 Fe4 -172.5(6) .
C114 C111 N19 Fe4 8.3(7) .
C111 C114 N20 C115 178.6(6) .
C111 C114 N20 Fe4 -9.6(9) .
C116 C115 N20 C114 -93.6(7) .
C120 C115 N20 C114 88.9(7) .
C116 C115 N20 Fe4 96.0(6) .
C120 C115 N20 Fe4 -81.5(6) .
C128 C127 N21 C121 178.2(7) .
C128 C127 N21 Fe3 -4.6(10) .
C122 C121 N21 C127 107.9(7) .
C126 C121 N21 C127 -75.4(8) .
C122 C121 N21 Fe3 -68.8(7) .
C126 C121 N21 Fe3 107.9(6) .
C130 C129 N22 C128 -0.9(10) .
C130 C129 N22 Fe3 -178.7(5) .
C132 C128 N22 C129 1.6(12) .
C127 C128 N22 C129 -176.7(7) .
C132 C128 N22 Fe3 179.7(8) .
C127 C128 N22 Fe3 1.4(8) .
C136 C135 N23 C134 0.9(11) .
C138 C135 N23 C134 -177.0(7) .
C136 C135 N23 Fe4 -177.0(6) .
C138 C135 N23 Fe4 5.1(8) .
C133 C134 N23 C135 3.4(11) .
C133 C134 N23 Fe4 -179.0(6) .
C135 C138 N24 C139 179.9(6) .
C135 C138 N24 Fe4 -3.9(9) .
C144 C139 N24 C138 -79.2(10) .
C140 C139 N24 C138 101.8(9) .
C144 C139 N24 Fe4 105.2(8) .
C140 C139 N24 Fe4 -73.8(9) .
F14 As7 F15 F15 -137(3) 2_665
F16 As7 F15 F15 133(3) 2_665
F13 As7 F15 F15 41(3) 2_665
F18 As7 F15 F15 -48(3) 2_665
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.140 1.000 0.236 2707 685 ' '
2 0.019 0.061 0.183 71 34 ' '
3 -0.019 0.939 0.816 71 32 ' '
