#------------------------------------------------------------------------------
#$Date: 2017-08-05 21:40:16 +0300 (Sat, 05 Aug 2017) $
#$Revision: 199574 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/62/4126268.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_4126268
loop_
_publ_author_name
'Ronson, Tanya K.'
'Meng, Wenjing'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Design Principles for the Optimization of Guest Binding in
 Aromatic-Paneled Fe(II)4L6 Cages.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9698
_journal_page_last               9707
_journal_paper_doi               10.1021/jacs.7b05202
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety
'C204 H144 Fe4 N24, 3.333(C2 F6 N O4 S2), 4.667(As F6), 10(C6 H6)'
_chemical_formula_sum
'C270.67 H204 As4.67 F48 Fe4 N27.33 O13.33 S6.67'
_chemical_formula_weight         5751.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.2840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   42.0550(17)
_cell_length_b                   16.8720(7)
_cell_length_c                   42.2649(18)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      94.484
_cell_measurement_theta_min      5.652
_cell_volume                     29676(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            48065
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        45.543
_diffrn_reflns_theta_max         45.543
_diffrn_reflns_theta_min         2.113
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.311
_exptl_absorpt_correction_T_max  0.7493
_exptl_absorpt_correction_T_min  0.5126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       block
_exptl_crystal_F_000             11691
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.031
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1706
_refine_ls_number_reflns         12253
_refine_ls_number_restraints     3400
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.1122
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+250.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3109
_refine_ls_wR_factor_ref         0.3370
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8677
_reflns_number_total             12253
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b05202_si_004.cif
_cod_data_source_block           jnb226_sq
_cod_depositor_comments
'Adding full bibliography for 4126266--4126308.cif.'
_cod_database_code               4126268
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.504
_shelx_estimated_absorpt_t_max   0.826
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Fe1 Fe 0.27903(5) -0.07792(13) 0.17393(5) 0.0678(7) Uani 1 1 d . . . . .
Fe2 Fe 0.46153(5) 0.74443(10) 0.46510(4) 0.0477(6) Uani 1 1 d . . . . .
N1 N 0.2792(2) -0.1887(6) 0.1908(2) 0.075(3) Uani 1 1 d D U . . .
N2 N 0.3002(2) -0.0592(6) 0.2178(2) 0.066(3) Uani 1 1 d D U . . .
N3 N 0.4288(2) 0.7283(5) 0.4266(2) 0.053(2) Uani 1 1 d D U . . .
N4 N 0.4502(2) 0.8561(5) 0.4559(2) 0.053(2) Uani 1 1 d D U . . .
C1 C 0.2689(3) -0.2553(8) 0.1747(3) 0.078(4) Uani 1 1 d D U . . .
H1 H 0.2610 -0.2513 0.1525 0.094 Uiso 1 1 calc R U . . .
C2 C 0.2693(3) -0.3279(8) 0.1889(3) 0.085(4) Uani 1 1 d D U . . .
H2 H 0.2621 -0.3735 0.1768 0.102 Uiso 1 1 calc R U . . .
C3 C 0.2805(3) -0.3342(9) 0.2210(3) 0.089(4) Uani 1 1 d D U . . .
H3 H 0.2814 -0.3843 0.2314 0.107 Uiso 1 1 calc R U . . .
C4 C 0.2904(3) -0.2662(8) 0.2381(3) 0.083(4) Uani 1 1 d D U . . .
H4 H 0.2978 -0.2691 0.2604 0.100 Uiso 1 1 calc R U . . .
C5 C 0.2895(3) -0.1957(8) 0.2227(3) 0.077(3) Uani 1 1 d D U . . .
C6 C 0.3009(3) -0.1206(8) 0.2367(3) 0.074(3) Uani 1 1 d D U . . .
H6 H 0.3086 -0.1161 0.2589 0.089 Uiso 1 1 calc R U . . .
C7 C 0.3115(3) 0.0152(7) 0.2325(3) 0.064(3) Uani 1 1 d D U . . .
C8 C 0.3394(3) 0.0480(7) 0.2258(3) 0.070(4) Uani 1 1 d D U . . .
H8 H 0.3507 0.0245 0.2103 0.084 Uiso 1 1 calc R U . . .
C9 C 0.3514(3) 0.1163(7) 0.2420(3) 0.068(4) Uani 1 1 d D U . . .
H9 H 0.3713 0.1373 0.2378 0.082 Uiso 1 1 calc R U . . .
C10 C 0.3351(3) 0.1545(7) 0.2638(3) 0.069(3) Uani 1 1 d D U . . .
C11 C 0.3057(3) 0.1228(9) 0.2685(3) 0.090(4) Uani 1 1 d D U . . .
H11 H 0.2934 0.1488 0.2826 0.107 Uiso 1 1 calc R U . . .
C12 C 0.2940(3) 0.0541(8) 0.2531(3) 0.085(4) Uani 1 1 d D U . . .
H12 H 0.2738 0.0335 0.2567 0.102 Uiso 1 1 calc R U . . .
C13 C 0.3488(3) 0.2274(7) 0.2809(3) 0.066(3) Uani 1 1 d D U . . .
C14 C 0.3443(3) 0.2392(7) 0.3115(3) 0.069(3) Uani 1 1 d D U . . .
H14 H 0.3323 0.2018 0.3217 0.083 Uiso 1 1 calc R U . . .
C15 C 0.3575(3) 0.3082(7) 0.3287(3) 0.062(3) Uani 1 1 d D U . . .
C16 C 0.3524(3) 0.3224(7) 0.3601(3) 0.073(3) Uani 1 1 d D U . . .
H16 H 0.3405 0.2860 0.3708 0.088 Uiso 1 1 calc R U . . .
C17 C 0.3651(3) 0.3903(7) 0.3754(3) 0.071(3) Uani 1 1 d D U . . .
H17 H 0.3614 0.4003 0.3967 0.085 Uiso 1 1 calc R U . . .
C18 C 0.3831(3) 0.4447(7) 0.3604(3) 0.057(3) Uani 1 1 d D U . . .
C19 C 0.3887(3) 0.4310(7) 0.3301(3) 0.060(3) Uani 1 1 d D U . . .
H19 H 0.4010 0.4678 0.3200 0.072 Uiso 1 1 calc R U . . .
C20 C 0.3762(3) 0.3616(7) 0.3132(3) 0.057(3) Uani 1 1 d D U . . .
C21 C 0.3810(3) 0.3489(8) 0.2811(3) 0.071(3) Uani 1 1 d D U . . .
H21 H 0.3933 0.3849 0.2704 0.085 Uiso 1 1 calc R U . . .
C22 C 0.3674(3) 0.2831(7) 0.2660(3) 0.070(3) Uani 1 1 d D U . . .
H22 H 0.3704 0.2739 0.2445 0.084 Uiso 1 1 calc R U . . .
C23 C 0.3953(3) 0.5184(6) 0.3787(3) 0.054(3) Uani 1 1 d D U . . .
C24 C 0.3785(3) 0.5537(7) 0.4004(3) 0.068(3) Uani 1 1 d D U . . .
H24 H 0.3590 0.5303 0.4047 0.082 Uiso 1 1 calc R U . . .
C25 C 0.3893(3) 0.6225(7) 0.4162(3) 0.064(3) Uani 1 1 d D U . . .
H25 H 0.3771 0.6464 0.4309 0.077 Uiso 1 1 calc R U . . .
C26 C 0.4171(3) 0.6556(6) 0.4108(2) 0.048(3) Uani 1 1 d D U . . .
C27 C 0.4362(3) 0.6192(7) 0.3901(3) 0.065(3) Uani 1 1 d D U . . .
H27 H 0.4566 0.6400 0.3874 0.078 Uiso 1 1 calc R U . . .
C28 C 0.4241(3) 0.5522(7) 0.3739(3) 0.062(3) Uani 1 1 d D U . . .
H28 H 0.4360 0.5286 0.3589 0.074 Uiso 1 1 calc R U . . .
C29 C 0.4128(3) 0.7904(6) 0.4174(3) 0.054(3) Uani 1 1 d D U . . .
H29 H 0.3942 0.7888 0.4017 0.065 Uiso 1 1 calc R U . . .
C30 C 0.4251(3) 0.8654(6) 0.4330(3) 0.058(3) Uani 1 1 d D U . . .
C31 C 0.4124(3) 0.9384(7) 0.4236(3) 0.075(4) Uani 1 1 d D U . . .
H31 H 0.3943 0.9428 0.4075 0.090 Uiso 1 1 calc R U . . .
C32 C 0.4270(4) 1.0052(8) 0.4383(3) 0.084(4) Uani 1 1 d D U . . .
H32 H 0.4189 1.0567 0.4327 0.101 Uiso 1 1 calc R U . . .
C33 C 0.4528(3) 0.9955(7) 0.4607(3) 0.072(3) Uani 1 1 d D U . . .
H33 H 0.4635 1.0407 0.4705 0.087 Uiso 1 1 calc R U . . .
C34 C 0.4639(3) 0.9211(6) 0.4695(3) 0.062(3) Uani 1 1 d D U . . .
H34 H 0.4818 0.9159 0.4858 0.074 Uiso 1 1 calc R U . . .
N5 N 0.4255(2) 0.7304(5) 0.49063(19) 0.047(2) Uani 1 1 d D U . . .
N6 N 0.4648(2) 0.6283(5) 0.47287(19) 0.041(2) Uani 1 1 d D U . . .
N7 N 0.7233(2) 0.0356(7) 0.3375(2) 0.069(3) Uani 1 1 d D U . . .
N8 N 0.7614(2) -0.0513(7) 0.3095(2) 0.073(3) Uani 1 1 d D U . . .
C41 C 0.4064(3) 0.7854(7) 0.5014(3) 0.058(3) Uani 1 1 d D U . . .
H41 H 0.4105 0.8395 0.4971 0.070 Uiso 1 1 calc R U . . .
C42 C 0.3820(3) 0.7690(8) 0.5177(3) 0.065(3) Uani 1 1 d D U . . .
H42 H 0.3704 0.8105 0.5260 0.078 Uiso 1 1 calc R U . . .
C43 C 0.3744(3) 0.6916(7) 0.5222(3) 0.065(3) Uani 1 1 d D U . . .
H43 H 0.3564 0.6783 0.5324 0.078 Uiso 1 1 calc R U . . .
C44 C 0.3931(3) 0.6334(7) 0.5118(3) 0.057(3) Uani 1 1 d D U . . .
H44 H 0.3888 0.5791 0.5155 0.069 Uiso 1 1 calc R U . . .
C45 C 0.4179(3) 0.6542(6) 0.4961(3) 0.048(3) Uani 1 1 d D U . . .
C46 C 0.4411(3) 0.5993(7) 0.4856(3) 0.049(3) Uani 1 1 d D U . . .
H46 H 0.4388 0.5437 0.4881 0.059 Uiso 1 1 calc R U . . .
C47 C 0.4872(2) 0.5745(6) 0.4620(2) 0.041(2) Uani 1 1 d D U . . .
C48 C 0.4766(3) 0.5126(6) 0.4417(2) 0.047(3) Uani 1 1 d D U . . .
H48 H 0.4544 0.5015 0.4364 0.056 Uiso 1 1 calc R U . . .
C49 C 0.4993(2) 0.4674(6) 0.4293(3) 0.048(3) Uani 1 1 d D U . . .
H49 H 0.4922 0.4242 0.4157 0.058 Uiso 1 1 calc R U . . .
C50 C 0.5317(2) 0.4822(6) 0.4357(3) 0.046(3) Uani 1 1 d D U . . .
C51 C 0.5419(3) 0.5423(6) 0.4576(2) 0.046(3) Uani 1 1 d D U . . .
H51 H 0.5642 0.5520 0.4635 0.055 Uiso 1 1 calc R U . . .
C52 C 0.5201(2) 0.5870(6) 0.4707(3) 0.047(3) Uani 1 1 d D U . . .
H52 H 0.5274 0.6270 0.4859 0.056 Uiso 1 1 calc R U . . .
C53 C 0.5559(3) 0.4369(6) 0.4211(3) 0.049(3) Uani 1 1 d D U . . .
C54 C 0.5528(3) 0.3581(6) 0.4160(3) 0.047(3) Uani 1 1 d D U . . .
H54 H 0.5338 0.3325 0.4203 0.056 Uiso 1 1 calc R U . . .
C55 C 0.5772(3) 0.3116(6) 0.4044(3) 0.049(3) Uani 1 1 d D U . . .
C56 C 0.5760(3) 0.2292(6) 0.4028(3) 0.056(3) Uani 1 1 d D U . . .
H56 H 0.5576 0.2018 0.4078 0.067 Uiso 1 1 calc R U . . .
C57 C 0.6014(3) 0.1872(7) 0.3939(3) 0.056(3) Uani 1 1 d D U . . .
H57 H 0.6007 0.1310 0.3934 0.067 Uiso 1 1 calc R U . . .
C58 C 0.6284(3) 0.2268(7) 0.3855(3) 0.057(3) Uani 1 1 d D U . . .
C59 C 0.6295(3) 0.3061(7) 0.3866(3) 0.063(3) Uani 1 1 d D U . . .
H59 H 0.6473 0.3326 0.3799 0.076 Uiso 1 1 calc R U . . .
C60 C 0.6049(3) 0.3516(6) 0.3975(3) 0.055(3) Uani 1 1 d D U . . .
C61 C 0.6075(3) 0.4349(7) 0.4014(3) 0.070(3) Uani 1 1 d D U . . .
H61 H 0.6257 0.4621 0.3960 0.084 Uiso 1 1 calc R U . . .
C62 C 0.5839(3) 0.4754(7) 0.4128(3) 0.060(3) Uani 1 1 d D U . . .
H62 H 0.5860 0.5311 0.4155 0.071 Uiso 1 1 calc R U . . .
C63 C 0.6546(3) 0.1782(7) 0.3740(3) 0.060(3) Uani 1 1 d D U . . .
C64 C 0.6673(3) 0.1131(7) 0.3908(3) 0.070(4) Uani 1 1 d D U . . .
H64 H 0.6603 0.1003 0.4106 0.084 Uiso 1 1 calc R U . . .
C65 C 0.6900(3) 0.0659(8) 0.3795(3) 0.076(4) Uani 1 1 d D U . . .
H65 H 0.6983 0.0204 0.3911 0.091 Uiso 1 1 calc R U . . .
C66 C 0.7006(3) 0.0855(7) 0.3510(3) 0.066(3) Uani 1 1 d D U . . .
C67 C 0.6885(3) 0.1535(7) 0.3339(3) 0.072(4) Uani 1 1 d D U . . .
H67 H 0.6956 0.1674 0.3143 0.086 Uiso 1 1 calc R U . . .
C68 C 0.6662(3) 0.1988(7) 0.3460(3) 0.063(3) Uani 1 1 d D U . . .
H68 H 0.6584 0.2456 0.3350 0.076 Uiso 1 1 calc R U . . .
C69 C 0.7476(3) 0.0723(9) 0.3311(3) 0.079(4) Uani 1 1 d D U . . .
H69 H 0.7514 0.1266 0.3363 0.095 Uiso 1 1 calc R U . . .
C70 C 0.7703(3) 0.0238(9) 0.3144(3) 0.077(3) Uani 1 1 d D U . . .
C71 C 0.7972(3) 0.0560(9) 0.3046(4) 0.096(4) Uani 1 1 d D U . . .
H71 H 0.8027 0.1101 0.3084 0.115 Uiso 1 1 calc R U . . .
C72 C 0.8159(3) 0.0064(10) 0.2887(4) 0.096(4) Uani 1 1 d D U . . .
H72 H 0.8355 0.0246 0.2826 0.115 Uiso 1 1 calc R U . . .
C73 C 0.8057(3) -0.0685(9) 0.2823(4) 0.090(4) Uani 1 1 d D U . . .
H73 H 0.8170 -0.1012 0.2695 0.108 Uiso 1 1 calc R U . . .
C74 C 0.7792(3) -0.0989(9) 0.2938(3) 0.081(4) Uani 1 1 d D U . . .
H74 H 0.7736 -0.1531 0.2907 0.097 Uiso 1 1 calc R U . . .
N9 N 0.2577(2) -0.1071(6) 0.1310(2) 0.072(3) Uani 1 1 d D U . . .
N10 N 0.3178(2) -0.1060(7) 0.1541(2) 0.069(3) Uani 1 1 d D U . . .
C81 C 0.2264(3) -0.1052(9) 0.1191(3) 0.088(4) Uani 1 1 d D U . . .
H81 H 0.2117 -0.0889 0.1329 0.106 Uiso 1 1 calc R U . . .
C82 C 0.2143(3) -0.1253(10) 0.0883(3) 0.103(5) Uani 1 1 d D U . . .
H82 H 0.1919 -0.1220 0.0811 0.124 Uiso 1 1 calc R U . . .
C83 C 0.2352(3) -0.1506(11) 0.0678(4) 0.117(5) Uani 1 1 d D U . . .
H83 H 0.2273 -0.1662 0.0465 0.140 Uiso 1 1 calc R U . . .
C84 C 0.2681(3) -0.1526(10) 0.0790(3) 0.101(5) Uani 1 1 d D U . . .
H84 H 0.2832 -0.1672 0.0654 0.121 Uiso 1 1 calc R U . . .
C85 C 0.2781(3) -0.1325(9) 0.1109(3) 0.083(4) Uani 1 1 d D U . . .
C86 C 0.3113(3) -0.1299(8) 0.1253(3) 0.075(4) Uani 1 1 d D U . . .
H86 H 0.3279 -0.1455 0.1136 0.090 Uiso 1 1 calc R U . . .
C87 C 0.3509(3) -0.0996(7) 0.1683(3) 0.060(3) Uani 1 1 d D U . . .
C88 C 0.3619(3) -0.1374(8) 0.1964(3) 0.067(3) Uani 1 1 d D U . . .
H88 H 0.3477 -0.1695 0.2065 0.080 Uiso 1 1 calc R U . . .
C89 C 0.3935(3) -0.1285(8) 0.2100(3) 0.070(3) Uani 1 1 d D U . . .
H89 H 0.4011 -0.1555 0.2294 0.084 Uiso 1 1 calc R U . . .
C90 C 0.4146(3) -0.0808(8) 0.1959(3) 0.065(3) Uani 1 1 d D U . . .
C91 C 0.4032(3) -0.0435(8) 0.1678(3) 0.068(3) Uani 1 1 d D U . . .
H91 H 0.4173 -0.0106 0.1580 0.081 Uiso 1 1 calc R U . . .
C92 C 0.3721(3) -0.0518(8) 0.1534(3) 0.066(3) Uani 1 1 d D U . . .
H92 H 0.3648 -0.0260 0.1337 0.079 Uiso 1 1 calc R U . . .
C93 C 0.4556(3) -0.0679(8) 0.2441(3) 0.074(4) Uani 1 1 d D U . . .
H93 H 0.4385 -0.0674 0.2565 0.089 Uiso 1 1 calc R U . . .
C94 C 0.4487(3) -0.0721(8) 0.2113(3) 0.065(3) Uani 1 1 d D U . . .
C95 C 0.4734(3) -0.0668(8) 0.1929(3) 0.069(3) Uani 1 1 d D U . . .
H95 H 0.4686 -0.0658 0.1703 0.082 Uiso 1 1 calc R U . . .
C96 C 0.5054(3) -0.0630(7) 0.2076(3) 0.063(3) Uani 1 1 d D U . . .
H96 H 0.5223 -0.0596 0.1949 0.075 Uiso 1 1 calc R U . . .
C97 C 0.5123(3) -0.0641(8) 0.2404(3) 0.064(3) Uani 1 1 d . U . . .
N11 N 0.4942(2) 0.7685(5) 0.5027(2) 0.049(2) Uani 1 1 d D U . . .
N12 N 0.5003(2) 0.7579(5) 0.4432(2) 0.049(2) Uani 1 1 d D U . . .
C101 C 0.4903(3) 0.7692(7) 0.5336(3) 0.055(3) Uani 1 1 d D U . . .
H101 H 0.4692 0.7625 0.5389 0.066 Uiso 1 1 calc R U . . .
C102 C 0.5153(3) 0.7792(7) 0.5582(3) 0.061(3) Uani 1 1 d D U . . .
H102 H 0.5114 0.7801 0.5798 0.073 Uiso 1 1 calc R U . . .
C103 C 0.5464(3) 0.7878(7) 0.5510(3) 0.062(3) Uani 1 1 d D U . . .
H103 H 0.5641 0.7921 0.5677 0.074 Uiso 1 1 calc R U . . .
C104 C 0.5512(3) 0.7902(7) 0.5191(3) 0.059(3) Uani 1 1 d D U . . .
H104 H 0.5720 0.7988 0.5134 0.071 Uiso 1 1 calc R U . . .
C105 C 0.5247(3) 0.7794(6) 0.4957(3) 0.053(3) Uani 1 1 d D U . . .
C106 C 0.5261(3) 0.7738(7) 0.4619(3) 0.058(3) Uani 1 1 d D U . . .
H106 H 0.5457 0.7818 0.4538 0.069 Uiso 1 1 calc R U . . .
C107 C 0.5030(3) 0.7495(6) 0.4097(2) 0.051(3) Uani 1 1 d D U . . .
C108 C 0.4830(3) 0.7924(7) 0.3872(3) 0.059(3) Uani 1 1 d D U . . .
H108 H 0.4675 0.8276 0.3936 0.070 Uiso 1 1 calc R U . . .
C109 C 0.4857(3) 0.7831(7) 0.3549(3) 0.066(3) Uani 1 1 d D U . . .
H109 H 0.4719 0.8119 0.3392 0.079 Uiso 1 1 calc R U . . .
C110 C 0.5086(3) 0.7322(7) 0.3455(3) 0.068(3) Uani 1 1 d D U . . .
C111 C 0.5282(3) 0.6916(8) 0.3683(3) 0.076(4) Uani 1 1 d D U . . .
H111 H 0.5440 0.6572 0.3619 0.091 Uiso 1 1 calc R U . . .
C112 C 0.5260(3) 0.6986(7) 0.4004(3) 0.066(3) Uani 1 1 d D U . . .
H112 H 0.5399 0.6693 0.4159 0.080 Uiso 1 1 calc R U . . .
C113 C 0.5403(3) 0.7189(8) 0.2998(3) 0.083(4) Uani 1 1 d D U . . .
H113 H 0.5593 0.7168 0.3150 0.100 Uiso 1 1 calc R U . . .
C114 C 0.5104(3) 0.7229(8) 0.3105(3) 0.074(3) Uani 1 1 d D U . . .
C115 C 0.4830(3) 0.7235(8) 0.2884(3) 0.077(4) Uani 1 1 d D U . . .
H115 H 0.4626 0.7263 0.2956 0.092 Uiso 1 1 calc R U . . .
C116 C 0.4842(3) 0.7202(8) 0.2551(3) 0.072(4) Uani 1 1 d D U . . .
C117 C 0.4573(4) 0.7178(9) 0.2319(3) 0.083(4) Uani 1 1 d . U . . .
H117 H 0.4366 0.7154 0.2384 0.099 Uiso 1 1 calc R U . . .
C121 C 0.4337(4) 0.2897(8) 0.2247(4) 0.178(8) Uani 1 1 d G U . . .
H121 H 0.4291 0.3447 0.2260 0.213 Uiso 1 1 calc R U . . .
C122 C 0.4485(4) 0.2494(10) 0.2515(3) 0.176(8) Uani 1 1 d G U . . .
H122 H 0.4540 0.2768 0.2712 0.211 Uiso 1 1 calc R U . . .
C123 C 0.4552(4) 0.1690(10) 0.2495(3) 0.173(7) Uani 1 1 d G U . . .
H123 H 0.4653 0.1415 0.2679 0.208 Uiso 1 1 calc R U . . .
C124 C 0.4471(5) 0.1290(8) 0.2208(4) 0.207(9) Uani 1 1 d G U . . .
H124 H 0.4517 0.0741 0.2194 0.249 Uiso 1 1 calc R U . . .
C125 C 0.4323(4) 0.1693(10) 0.1939(3) 0.192(8) Uani 1 1 d G U . . .
H125 H 0.4268 0.1420 0.1743 0.230 Uiso 1 1 calc R U . . .
C126 C 0.4256(4) 0.2497(10) 0.1959(3) 0.148(6) Uani 1 1 d G U . . .
H126 H 0.4155 0.2773 0.1775 0.178 Uiso 1 1 calc R U . . .
C127 C 0.4694(3) 0.5061(11) 0.2957(4) 0.173(7) Uani 1 1 d G U . . .
H127 H 0.4518 0.5357 0.2851 0.208 Uiso 1 1 calc R U . . .
C128 C 0.4864(4) 0.5338(9) 0.3242(4) 0.173(7) Uani 1 1 d G U . . .
H128 H 0.4804 0.5824 0.3330 0.208 Uiso 1 1 calc R U . . .
C129 C 0.5121(4) 0.4904(12) 0.3397(3) 0.183(8) Uani 1 1 d G U . . .
H129 H 0.5237 0.5094 0.3592 0.219 Uiso 1 1 calc R U . . .
C130 C 0.5208(4) 0.4193(12) 0.3268(5) 0.199(9) Uani 1 1 d G U . . .
H130 H 0.5384 0.3896 0.3374 0.238 Uiso 1 1 calc R U . . .
C131 C 0.5038(5) 0.3915(10) 0.2983(5) 0.211(9) Uani 1 1 d G U . . .
H131 H 0.5098 0.3429 0.2895 0.253 Uiso 1 1 calc R U . . .
C132 C 0.4781(4) 0.4349(12) 0.2828(3) 0.207(9) Uani 1 1 d G U . . .
H132 H 0.4665 0.4160 0.2633 0.248 Uiso 1 1 calc R U . . .
C133 C 0.3671(5) 1.2922(12) 0.5808(4) 0.193(8) Uani 1 1 d G U . . .
H133 H 0.3725 1.2778 0.5605 0.231 Uiso 1 1 calc R U . . .
C134 C 0.3840(4) 1.2596(10) 0.6084(6) 0.188(8) Uani 1 1 d G U . . .
H134 H 0.4009 1.2229 0.6070 0.225 Uiso 1 1 calc R U . . .
C135 C 0.3763(5) 1.2808(12) 0.6382(4) 0.202(8) Uani 1 1 d G U . . .
H135 H 0.3878 1.2585 0.6571 0.242 Uiso 1 1 calc R U . . .
C136 C 0.3516(6) 1.3345(13) 0.6403(4) 0.223(10) Uani 1 1 d G U . . .
H136 H 0.3463 1.3489 0.6606 0.268 Uiso 1 1 calc R U . . .
C137 C 0.3347(5) 1.3671(12) 0.6126(6) 0.253(11) Uani 1 1 d G U . . .
H137 H 0.3178 1.4038 0.6141 0.303 Uiso 1 1 calc R U . . .
C138 C 0.3425(5) 1.3459(13) 0.5829(4) 0.239(10) Uani 1 1 d G U . . .
H138 H 0.3309 1.3682 0.5640 0.287 Uiso 1 1 calc R U . . .
C139 C 0.4918(3) 0.2346(11) 0.3478(3) 0.159(6) Uani 1 1 d G U . . .
H139 H 0.5115 0.2549 0.3427 0.191 Uiso 1 1 calc R U . . .
C140 C 0.4680(4) 0.2863(7) 0.3548(3) 0.149(6) Uani 1 1 d G U . . .
H140 H 0.4715 0.3419 0.3545 0.179 Uiso 1 1 calc R U . . .
C141 C 0.4391(3) 0.2566(10) 0.3622(3) 0.148(6) Uani 1 1 d G U . . .
H141 H 0.4229 0.2920 0.3669 0.177 Uiso 1 1 calc R U . . .
C142 C 0.4340(3) 0.1753(11) 0.3626(3) 0.165(7) Uani 1 1 d G U . . .
H142 H 0.4143 0.1550 0.3676 0.198 Uiso 1 1 calc R U . . .
C143 C 0.4578(5) 0.1236(7) 0.3556(4) 0.177(7) Uani 1 1 d G U . . .
H143 H 0.4543 0.0680 0.3559 0.212 Uiso 1 1 calc R U . . .
C144 C 0.4867(4) 0.1532(10) 0.3482(3) 0.169(7) Uani 1 1 d G U . . .
H144 H 0.5029 0.1179 0.3435 0.203 Uiso 1 1 calc R U . . .
C145 C 0.1531(3) 0.0048(11) 0.2945(4) 0.078(6) Uani 0.5 1 d G U P . .
H145 H 0.1756 -0.0012 0.2944 0.094 Uiso 0.5 1 calc R U P . .
C146 C 0.1362(4) 0.0631(10) 0.2759(4) 0.075(6) Uani 0.5 1 d G U P . .
H146 H 0.1471 0.0970 0.2631 0.090 Uiso 0.5 1 calc R U P . .
C147 C 0.1034(4) 0.0719(10) 0.2760(4) 0.082(7) Uani 0.5 1 d G U P . .
H147 H 0.0918 0.1118 0.2633 0.098 Uiso 0.5 1 calc R U P . .
C148 C 0.0874(3) 0.0223(11) 0.2948(4) 0.082(7) Uani 0.5 1 d G U P . .
H148 H 0.0650 0.0283 0.2949 0.098 Uiso 0.5 1 calc R U P . .
C149 C 0.1043(4) -0.0360(10) 0.3134(4) 0.087(7) Uani 0.5 1 d G U P . .
H149 H 0.0934 -0.0699 0.3262 0.105 Uiso 0.5 1 calc R U P . .
C150 C 0.1371(4) -0.0448(10) 0.3133(4) 0.080(7) Uani 0.5 1 d G U P . .
H150 H 0.1487 -0.0847 0.3260 0.095 Uiso 0.5 1 calc R U P . .
C151 C 0.2174(7) -0.2605(18) -0.0075(6) 0.154(8) Uani 1 1 d . U . . .
H151 H 0.1950 -0.2691 -0.0132 0.184 Uiso 1 1 calc R U . . .
C152 C 0.2378(7) -0.320(2) 0.0095(7) 0.173(8) Uani 1 1 d . U . . .
H152 H 0.2290 -0.3680 0.0164 0.208 Uiso 1 1 calc R U . . .
C153 C 0.2689(7) -0.3074(18) 0.0149(6) 0.169(8) Uani 1 1 d . U . . .
H153 H 0.2824 -0.3483 0.0247 0.203 Uiso 1 1 calc R U . . .
As1 As 0.12400(4) -0.12586(10) 0.01789(4) 0.0771(6) Uani 1 1 d D . . . .
F1 F 0.1465(3) -0.0668(8) 0.0443(2) 0.172(5) Uani 1 1 d D . . . .
F2 F 0.1011(3) -0.1815(6) -0.0090(2) 0.144(4) Uani 1 1 d D . . . .
F3 F 0.1253(2) -0.0590(5) -0.0123(2) 0.115(3) Uani 1 1 d D . . . .
F4 F 0.1208(3) -0.1916(6) 0.0474(2) 0.141(4) Uani 1 1 d D . . . .
F5 F 0.1585(3) -0.1648(8) 0.0094(3) 0.179(5) Uani 1 1 d D U . . .
F6 F 0.0898(2) -0.0849(7) 0.0262(2) 0.142(4) Uani 1 1 d D . . . .
As2 As 0.24022(6) -0.13515(18) 0.30922(7) 0.1512(11) Uani 1 1 d D . . . .
F7 F 0.2762(5) -0.0982(17) 0.3295(8) 0.213(12) Uiso 0.371(10) 1 d D U P A 1
F8 F 0.2054(5) -0.1827(14) 0.2883(6) 0.167(10) Uiso 0.371(10) 1 d D U P A 1
F9 F 0.2488(7) -0.1135(16) 0.2729(4) 0.163(9) Uiso 0.371(10) 1 d D U P A 1
F10 F 0.2244(6) -0.147(2) 0.3446(5) 0.211(10) Uiso 0.371(10) 1 d D U P A 1
F11 F 0.2574(5) -0.2277(10) 0.3116(6) 0.173(10) Uiso 0.371(10) 1 d D U P A 1
F12 F 0.2188(5) -0.0530(12) 0.3149(7) 0.184(9) Uiso 0.371(10) 1 d D U P A 1
F7' F 0.2819(3) -0.1231(11) 0.3075(4) 0.170(7) Uiso 0.629(10) 1 d D U P A 2
F8' F 0.2000(3) -0.1520(12) 0.3075(5) 0.177(7) Uiso 0.629(10) 1 d D U P A 2
F9' F 0.2314(4) -0.0450(8) 0.2901(4) 0.139(6) Uiso 0.629(10) 1 d D U P A 2
F10' F 0.2487(4) -0.2171(10) 0.3316(4) 0.165(7) Uiso 0.629(10) 1 d D U P A 2
F11' F 0.2388(4) -0.1828(10) 0.2727(3) 0.179(7) Uiso 0.629(10) 1 d D U P A 2
F12' F 0.2450(6) -0.0952(13) 0.3464(4) 0.223(9) Uiso 0.629(10) 1 d D U P A 2
S1 S 0.44437(10) 0.9967(2) 0.55352(9) 0.0822(11) Uani 1 1 d D U . . .
S2 S 0.38301(15) 1.0616(4) 0.55051(13) 0.145(2) Uani 1 1 d D U . . .
N200 N 0.4075(2) 0.9914(7) 0.5580(3) 0.125(4) Uani 1 1 d D U . . .
O1 O 0.4561(3) 1.0548(5) 0.5336(2) 0.100(3) Uani 1 1 d D U . . .
O2 O 0.4530(3) 0.9161(5) 0.5475(3) 0.117(3) Uani 1 1 d D U . . .
O3 O 0.3983(4) 1.1380(7) 0.5460(4) 0.194(5) Uani 1 1 d D U . . .
O4 O 0.3589(3) 1.0607(8) 0.5706(3) 0.152(4) Uani 1 1 d D U . . .
C1A C 0.4631(3) 1.0168(8) 0.5942(2) 0.102(3) Uani 1 1 d D U . . .
C2A C 0.3622(4) 1.0418(13) 0.5102(3) 0.190(5) Uani 1 1 d D U . . .
F1A F 0.4537(2) 1.0868(5) 0.6025(2) 0.116(3) Uani 1 1 d D U . . .
F2A F 0.4944(2) 1.0164(6) 0.5952(2) 0.135(3) Uani 1 1 d D U . . .
F3A F 0.4544(2) 0.9622(5) 0.61358(19) 0.107(3) Uani 1 1 d D U . . .
F4A F 0.3828(3) 1.0404(11) 0.4898(3) 0.223(6) Uani 1 1 d D U . . .
F5A F 0.3506(4) 0.9687(11) 0.5134(4) 0.251(6) Uani 1 1 d D U . . .
F6A F 0.3401(4) 1.0931(11) 0.5026(3) 0.231(6) Uani 1 1 d D U . . .
S3 S 0.39901(15) -0.1005(4) 0.33098(15) 0.0961(18) Uani 0.6667 1 d D U P B 1
S4 S 0.3733(3) -0.2302(6) 0.2920(2) 0.102(3) Uani 0.6667 1 d D U P B 1
N201 N 0.4006(4) -0.1626(8) 0.3025(3) 0.089(4) Uani 0.6667 1 d D U P B 1
O5 O 0.4307(3) -0.0748(9) 0.3455(3) 0.099(4) Uani 0.6667 1 d D U P B 1
O6 O 0.3768(3) -0.1226(10) 0.3518(3) 0.107(4) Uani 0.6667 1 d D U P B 1
O7 O 0.3754(5) -0.2538(12) 0.2602(3) 0.111(6) Uani 0.6667 1 d D U P B 1
O8 O 0.3430(3) -0.2063(11) 0.3003(4) 0.108(4) Uani 0.6667 1 d D U P B 1
C3A C 0.3814(4) -0.0118(8) 0.3107(4) 0.111(4) Uani 0.6667 1 d D U P B 1
C4A C 0.3858(5) -0.3149(10) 0.3177(4) 0.118(4) Uani 0.6667 1 d D U P B 1
F1B F 0.3800(4) 0.0457(8) 0.3313(4) 0.132(4) Uani 0.6667 1 d D U P B 1
F2B F 0.3525(3) -0.0269(9) 0.2956(4) 0.139(5) Uani 0.6667 1 d D U P B 1
F3B F 0.3997(4) 0.0135(8) 0.2903(4) 0.131(4) Uani 0.6667 1 d D U P B 1
F4B F 0.4131(5) -0.3395(12) 0.3100(4) 0.141(5) Uani 0.6667 1 d D U P B 1
F5B F 0.3870(4) -0.2905(10) 0.3461(3) 0.139(5) Uani 0.6667 1 d D U P B 1
F6B F 0.3636(4) -0.3673(9) 0.3091(4) 0.142(5) Uani 0.6667 1 d D U P B 1
As3 As 0.3805(2) -0.2414(7) 0.30375(19) 0.138(5) Uani 0.3333 1 d D . P C 2
F13 F 0.4123(4) -0.1908(14) 0.2943(5) 0.106(9) Uiso 0.3333 1 d D U P C 2
F14 F 0.3484(6) -0.2929(17) 0.3110(7) 0.171(12) Uiso 0.3333 1 d D U P C 2
F15 F 0.3593(6) -0.1560(13) 0.3020(7) 0.160(13) Uiso 0.3333 1 d D U P C 2
F16 F 0.3925(6) -0.2266(17) 0.3427(4) 0.144(11) Uiso 0.3333 1 d D U P C 2
F17 F 0.3671(7) -0.257(2) 0.2647(5) 0.147(16) Uiso 0.3333 1 d D U P C 2
F18 F 0.4044(14) -0.322(3) 0.3043(8) 0.21(2) Uiso 0.3333 1 d D U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 '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'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Fe1 N9 174.7(5) . .
N2 Fe1 N7 94.3(4) . 2_655
N9 Fe1 N7 91.0(4) . 2_655
N2 Fe1 N8 85.7(4) . 2_655
N9 Fe1 N8 94.7(4) . 2_655
N7 Fe1 N8 81.5(4) 2_655 2_655
N2 Fe1 N10 98.5(4) . .
N9 Fe1 N10 81.0(4) . .
N7 Fe1 N10 98.2(4) 2_655 .
N8 Fe1 N10 175.7(4) 2_655 .
N2 Fe1 N1 80.6(4) . .
N9 Fe1 N1 94.2(4) . .
N7 Fe1 N1 172.4(4) 2_655 .
N8 Fe1 N1 92.5(4) 2_655 .
N10 Fe1 N1 88.1(4) . .
N4 Fe2 N6 170.1(4) . .
N4 Fe2 N11 94.7(4) . .
N6 Fe2 N11 92.7(3) . .
N4 Fe2 N3 81.4(4) . .
N6 Fe2 N3 91.3(3) . .
N11 Fe2 N3 176.0(4) . .
N4 Fe2 N5 92.3(4) . .
N6 Fe2 N5 80.4(3) . .
N11 Fe2 N5 94.8(4) . .
N3 Fe2 N5 86.5(4) . .
N4 Fe2 N12 89.4(4) . .
N6 Fe2 N12 98.5(3) . .
N11 Fe2 N12 80.2(4) . .
N3 Fe2 N12 98.6(4) . .
N5 Fe2 N12 174.8(4) . .
C1 N1 C5 117.4(11) . .
C1 N1 Fe1 127.8(9) . .
C5 N1 Fe1 114.8(8) . .
C6 N2 C7 116.5(10) . .
C6 N2 Fe1 114.6(8) . .
C7 N2 Fe1 128.4(9) . .
C29 N3 C26 115.2(9) . .
C29 N3 Fe2 114.1(7) . .
C26 N3 Fe2 129.8(7) . .
C34 N4 C30 117.6(10) . .
C34 N4 Fe2 128.9(8) . .
C30 N4 Fe2 113.5(7) . .
N1 C1 C2 122.8(13) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C1 C2 C3 119.1(13) . .
C1 C2 H2 120.5 . .
C3 C2 H2 120.5 . .
C2 C3 C4 118.9(13) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C5 C4 C3 119.5(13) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C4 C5 N1 122.3(12) . .
C4 C5 C6 126.0(12) . .
N1 C5 C6 111.5(11) . .
N2 C6 C5 117.9(11) . .
N2 C6 H6 121.1 . .
C5 C6 H6 121.1 . .
C8 C7 C12 119.3(10) . .
C8 C7 N2 119.9(10) . .
C12 C7 N2 120.8(9) . .
C7 C8 C9 119.5(11) . .
C7 C8 H8 120.2 . .
C9 C8 H8 120.2 . .
C10 C9 C8 122.2(10) . .
C10 C9 H9 118.9 . .
C8 C9 H9 118.9 . .
C9 C10 C11 116.9(10) . .
C9 C10 C13 120.8(10) . .
C11 C10 C13 122.4(10) . .
C12 C11 C10 121.3(11) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C7 C12 C11 120.5(11) . .
C7 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C14 C13 C22 119.3(11) . .
C14 C13 C10 119.1(11) . .
C22 C13 C10 121.6(10) . .
C13 C14 C15 120.4(11) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C16 C15 C20 120.1(10) . .
C16 C15 C14 121.3(11) . .
C20 C15 C14 118.7(10) . .
C17 C16 C15 119.1(11) . .
C17 C16 H16 120.5 . .
C15 C16 H16 120.5 . .
C16 C17 C18 121.9(11) . .
C16 C17 H17 119.0 . .
C18 C17 H17 119.0 . .
C19 C18 C17 119.6(10) . .
C19 C18 C23 122.2(10) . .
C17 C18 C23 118.2(10) . .
C18 C19 C20 120.8(11) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
C15 C20 C21 120.8(10) . .
C15 C20 C19 118.5(10) . .
C21 C20 C19 120.6(11) . .
C22 C21 C20 117.4(11) . .
C22 C21 H21 121.3 . .
C20 C21 H21 121.3 . .
C21 C22 C13 123.4(11) . .
C21 C22 H22 118.3 . .
C13 C22 H22 118.3 . .
C24 C23 C28 117.8(10) . .
C24 C23 C18 122.1(10) . .
C28 C23 C18 120.2(9) . .
C23 C24 C25 121.6(11) . .
C23 C24 H24 119.2 . .
C25 C24 H24 119.2 . .
C26 C25 C24 119.9(10) . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C25 C26 C27 120.7(10) . .
C25 C26 N3 121.3(9) . .
C27 C26 N3 118.0(10) . .
C28 C27 C26 117.8(10) . .
C28 C27 H27 121.1 . .
C26 C27 H27 121.1 . .
C27 C28 C23 122.1(10) . .
C27 C28 H28 118.9 . .
C23 C28 H28 118.9 . .
N3 C29 C30 115.3(10) . .
N3 C29 H29 122.3 . .
C30 C29 H29 122.3 . .
N4 C30 C31 123.2(11) . .
N4 C30 C29 114.3(10) . .
C31 C30 C29 122.4(11) . .
C30 C31 C32 118.0(12) . .
C30 C31 H31 121.0 . .
C32 C31 H31 121.0 . .
C33 C32 C31 118.5(12) . .
C33 C32 H32 120.8 . .
C31 C32 H32 120.8 . .
C32 C33 C34 120.7(12) . .
C32 C33 H33 119.6 . .
C34 C33 H33 119.6 . .
N4 C34 C33 121.9(12) . .
N4 C34 H34 119.0 . .
C33 C34 H34 119.0 . .
C41 N5 C45 115.5(9) . .
C41 N5 Fe2 129.5(8) . .
C45 N5 Fe2 114.9(7) . .
C46 N6 C47 118.4(9) . .
C46 N6 Fe2 113.8(7) . .
C47 N6 Fe2 127.2(7) . .
C69 N7 C66 113.6(11) . .
C69 N7 Fe1 115.9(9) . 2_655
C66 N7 Fe1 130.4(8) . 2_655
C70 N8 C74 119.1(11) . .
C70 N8 Fe1 113.4(8) . 2_655
C74 N8 Fe1 127.6(10) . 2_655
C42 C41 N5 124.5(11) . .
C42 C41 H41 117.7 . .
N5 C41 H41 117.7 . .
C41 C42 C43 118.6(11) . .
C41 C42 H42 120.7 . .
C43 C42 H42 120.7 . .
C42 C43 C44 119.0(12) . .
C42 C43 H43 120.5 . .
C44 C43 H43 120.5 . .
C45 C44 C43 119.1(11) . .
C45 C44 H44 120.4 . .
C43 C44 H44 120.4 . .
N5 C45 C44 123.0(10) . .
N5 C45 C46 111.6(9) . .
C44 C45 C46 125.2(10) . .
N6 C46 C45 118.3(10) . .
N6 C46 H46 120.9 . .
C45 C46 H46 120.9 . .
C48 C47 C52 119.7(9) . .
C48 C47 N6 120.6(9) . .
C52 C47 N6 119.6(9) . .
C47 C48 C49 118.3(10) . .
C47 C48 H48 120.9 . .
C49 C48 H48 120.9 . .
C50 C49 C48 123.0(10) . .
C50 C49 H49 118.5 . .
C48 C49 H49 118.5 . .
C49 C50 C51 117.6(9) . .
C49 C50 C53 123.2(9) . .
C51 C50 C53 119.2(9) . .
C52 C51 C50 120.7(10) . .
C52 C51 H51 119.7 . .
C50 C51 H51 119.7 . .
C51 C52 C47 120.5(10) . .
C51 C52 H52 119.8 . .
C47 C52 H52 119.8 . .
C54 C53 C62 118.1(9) . .
C54 C53 C50 121.3(9) . .
C62 C53 C50 120.5(9) . .
C53 C54 C55 122.6(10) . .
C53 C54 H54 118.7 . .
C55 C54 H54 118.7 . .
C56 C55 C60 119.4(9) . .
C56 C55 C54 122.8(10) . .
C60 C55 C54 117.4(9) . .
C57 C56 C55 120.1(10) . .
C57 C56 H56 120.0 . .
C55 C56 H56 120.0 . .
C56 C57 C58 120.7(10) . .
C56 C57 H57 119.6 . .
C58 C57 H57 119.6 . .
C59 C58 C57 119.5(10) . .
C59 C58 C63 122.0(10) . .
C57 C58 C63 118.4(10) . .
C58 C59 C60 121.8(11) . .
C58 C59 H59 119.1 . .
C60 C59 H59 119.1 . .
C55 C60 C59 118.1(10) . .
C55 C60 C61 120.1(10) . .
C59 C60 C61 121.8(10) . .
C62 C61 C60 119.7(11) . .
C62 C61 H61 120.1 . .
C60 C61 H61 120.1 . .
C61 C62 C53 122.0(11) . .
C61 C62 H62 119.0 . .
C53 C62 H62 119.0 . .
C64 C63 C68 119.0(10) . .
C64 C63 C58 121.0(10) . .
C68 C63 C58 120.0(10) . .
C63 C64 C65 121.2(11) . .
C63 C64 H64 119.4 . .
C65 C64 H64 119.4 . .
C66 C65 C64 119.3(11) . .
C66 C65 H65 120.3 . .
C64 C65 H65 120.3 . .
C65 C66 C67 120.2(10) . .
C65 C66 N7 121.1(10) . .
C67 C66 N7 118.7(10) . .
C68 C67 C66 118.6(11) . .
C68 C67 H67 120.7 . .
C66 C67 H67 120.7 . .
C67 C68 C63 121.6(11) . .
C67 C68 H68 119.2 . .
C63 C68 H68 119.2 . .
N7 C69 C70 115.0(12) . .
N7 C69 H69 122.5 . .
C70 C69 H69 122.5 . .
N8 C70 C71 123.7(12) . .
N8 C70 C69 114.2(11) . .
C71 C70 C69 122.1(13) . .
C70 C71 C72 117.3(14) . .
C70 C71 H71 121.3 . .
C72 C71 H71 121.3 . .
C73 C72 C71 118.3(14) . .
C73 C72 H72 120.9 . .
C71 C72 H72 120.9 . .
C72 C73 C74 122.0(14) . .
C72 C73 H73 119.0 . .
C74 C73 H73 119.0 . .
N8 C74 C73 119.4(13) . .
N8 C74 H74 120.3 . .
C73 C74 H74 120.3 . .
C81 N9 C85 116.4(10) . .
C81 N9 Fe1 129.4(9) . .
C85 N9 Fe1 114.2(8) . .
C86 N10 C87 119.1(10) . .
C86 N10 Fe1 113.6(8) . .
C87 N10 Fe1 127.3(7) . .
N9 C81 C82 124.2(13) . .
N9 C81 H81 117.9 . .
C82 C81 H81 117.9 . .
C81 C82 C83 119.2(13) . .
C81 C82 H82 120.4 . .
C83 C82 H82 120.4 . .
C82 C83 C84 118.7(13) . .
C82 C83 H83 120.6 . .
C84 C83 H83 120.6 . .
C85 C84 C83 118.0(13) . .
C85 C84 H84 121.0 . .
C83 C84 H84 121.0 . .
N9 C85 C84 123.4(11) . .
N9 C85 C86 112.7(10) . .
C84 C85 C86 123.7(12) . .
N10 C86 C85 118.4(11) . .
N10 C86 H86 120.8 . .
C85 C86 H86 120.8 . .
C88 C87 C92 119.8(10) . .
C88 C87 N10 120.8(10) . .
C92 C87 N10 119.4(10) . .
C87 C88 C89 119.7(11) . .
C87 C88 H88 120.2 . .
C89 C88 H88 120.2 . .
C88 C89 C90 121.2(12) . .
C88 C89 H89 119.4 . .
C90 C89 H89 119.4 . .
C91 C90 C89 118.2(10) . .
C91 C90 C94 122.0(10) . .
C89 C90 C94 119.9(11) . .
C90 C91 C92 122.3(11) . .
C90 C91 H91 118.9 . .
C92 C91 H91 118.9 . .
C91 C92 C87 118.8(11) . .
C91 C92 H92 120.6 . .
C87 C92 H92 120.6 . .
C94 C93 C97 121.4(12) . 2_655
C94 C93 H93 119.3 . .
C97 C93 H93 119.3 2_655 .
C93 C94 C95 119.4(11) . .
C93 C94 C90 119.8(10) . .
C95 C94 C90 120.8(10) . .
C94 C95 C96 120.5(11) . .
C94 C95 H95 119.7 . .
C96 C95 H95 119.7 . .
C97 C96 C95 119.6(11) . .
C97 C96 H96 120.2 . .
C95 C96 H96 120.2 . .
C96 C97 C97 121.2(15) . 2_655
C96 C97 C93 121.1(11) . 2_655
C97 C97 C93 117.7(15) 2_655 2_655
C101 N11 C105 117.4(10) . .
C101 N11 Fe2 127.7(8) . .
C105 N11 Fe2 114.6(7) . .
C106 N12 C107 116.7(9) . .
C106 N12 Fe2 114.5(7) . .
C107 N12 Fe2 128.8(8) . .
N11 C101 C102 123.1(11) . .
N11 C101 H101 118.4 . .
C102 C101 H101 118.4 . .
C101 C102 C103 119.3(11) . .
C101 C102 H102 120.4 . .
C103 C102 H102 120.4 . .
C102 C103 C104 119.0(11) . .
C102 C103 H103 120.5 . .
C104 C103 H103 120.5 . .
C105 C104 C103 118.1(11) . .
C105 C104 H104 121.0 . .
C103 C104 H104 121.0 . .
N11 C105 C104 123.0(10) . .
N11 C105 C106 112.2(10) . .
C104 C105 C106 124.7(11) . .
N12 C106 C105 118.4(11) . .
N12 C106 H106 120.8 . .
C105 C106 H106 120.8 . .
C108 C107 C112 120.8(10) . .
C108 C107 N12 119.7(9) . .
C112 C107 N12 119.5(10) . .
C107 C108 C109 119.0(11) . .
C107 C108 H108 120.5 . .
C109 C108 H108 120.5 . .
C110 C109 C108 120.4(11) . .
C110 C109 H109 119.8 . .
C108 C109 H109 119.8 . .
C111 C110 C109 119.0(10) . .
C111 C110 C114 122.2(11) . .
C109 C110 C114 118.8(11) . .
C110 C111 C112 122.3(11) . .
C110 C111 H111 118.8 . .
C112 C111 H111 118.8 . .
C111 C112 C107 118.4(11) . .
C111 C112 H112 120.8 . .
C107 C112 H112 120.8 . .
C117 C113 C114 121.2(14) 2_655 .
C117 C113 H113 119.4 2_655 .
C114 C113 H113 119.4 . .
C115 C114 C113 119.1(11) . .
C115 C114 C110 120.8(11) . .
C113 C114 C110 120.0(12) . .
C114 C115 C116 121.8(12) . .
C114 C115 H115 119.1 . .
C116 C115 H115 119.1 . .
C117 C116 C115 124.1(12) . .
C117 C116 C116 118.4(13) . 2_655
C115 C116 C116 117.5(16) . 2_655
C113 C117 C116 121.8(14) 2_655 .
C113 C117 H117 119.1 2_655 .
C116 C117 H117 119.1 . .
C122 C121 C126 120.0 . .
C122 C121 H121 120.0 . .
C126 C121 H121 120.0 . .
C121 C122 C123 120.0 . .
C121 C122 H122 120.0 . .
C123 C122 H122 120.0 . .
C124 C123 C122 120.0 . .
C124 C123 H123 120.0 . .
C122 C123 H123 120.0 . .
C123 C124 C125 120.0 . .
C123 C124 H124 120.0 . .
C125 C124 H124 120.0 . .
C126 C125 C124 120.0 . .
C126 C125 H125 120.0 . .
C124 C125 H125 120.0 . .
C125 C126 C121 120.0 . .
C125 C126 H126 120.0 . .
C121 C126 H126 120.0 . .
C128 C127 C132 120.0 . .
C128 C127 H127 120.0 . .
C132 C127 H127 120.0 . .
C129 C128 C127 120.0 . .
C129 C128 H128 120.0 . .
C127 C128 H128 120.0 . .
C130 C129 C128 120.0 . .
C130 C129 H129 120.0 . .
C128 C129 H129 120.0 . .
C131 C130 C129 120.0 . .
C131 C130 H130 120.0 . .
C129 C130 H130 120.0 . .
C130 C131 C132 120.0 . .
C130 C131 H131 120.0 . .
C132 C131 H131 120.0 . .
C131 C132 C127 120.0 . .
C131 C132 H132 120.0 . .
C127 C132 H132 120.0 . .
C134 C133 C138 120.0 . .
C134 C133 H133 120.0 . .
C138 C133 H133 120.0 . .
C135 C134 C133 120.0 . .
C135 C134 H134 120.0 . .
C133 C134 H134 120.0 . .
C134 C135 C136 120.0 . .
C134 C135 H135 120.0 . .
C136 C135 H135 120.0 . .
C135 C136 C137 120.0 . .
C135 C136 H136 120.0 . .
C137 C136 H136 120.0 . .
C138 C137 C136 120.0 . .
C138 C137 H137 120.0 . .
C136 C137 H137 120.0 . .
C137 C138 C133 120.0 . .
C137 C138 H138 120.0 . .
C133 C138 H138 120.0 . .
C140 C139 C144 120.0 . .
C140 C139 H139 120.0 . .
C144 C139 H139 120.0 . .
C139 C140 C141 120.0 . .
C139 C140 H140 120.0 . .
C141 C140 H140 120.0 . .
C142 C141 C140 120.0 . .
C142 C141 H141 120.0 . .
C140 C141 H141 120.0 . .
C141 C142 C143 120.0 . .
C141 C142 H142 120.0 . .
C143 C142 H142 120.0 . .
C144 C143 C142 120.0 . .
C144 C143 H143 120.0 . .
C142 C143 H143 120.0 . .
C143 C144 C139 120.0 . .
C143 C144 H144 120.0 . .
C139 C144 H144 120.0 . .
C146 C145 C150 120.0 . .
C146 C145 H145 120.0 . .
C150 C145 H145 120.0 . .
C145 C146 C147 120.0 . .
C145 C146 H146 120.0 . .
C147 C146 H146 120.0 . .
C146 C147 C148 120.0 . .
C146 C147 H147 120.0 . .
C148 C147 H147 120.0 . .
C149 C148 C147 120.0 . .
C149 C148 H148 120.0 . .
C147 C148 H148 120.0 . .
C148 C149 C150 120.0 . .
C148 C149 H149 120.0 . .
C150 C149 H149 120.0 . .
C149 C150 C145 120.0 . .
C149 C150 H150 120.0 . .
C145 C150 H150 120.0 . .
C153 C151 C152 118(3) 7_545 .
C153 C151 H151 121.0 7_545 .
C152 C151 H151 121.0 . .
C153 C152 C151 118(3) . .
C153 C152 H152 120.9 . .
C151 C152 H152 120.9 . .
C152 C153 C151 124(3) . 7_545
C152 C153 H153 118.2 . .
C151 C153 H153 118.2 7_545 .
F2 As1 F6 86.9(6) . .
F2 As1 F5 93.8(7) . .
F6 As1 F5 178.7(6) . .
F2 As1 F1 177.9(6) . .
F6 As1 F1 92.0(6) . .
F5 As1 F1 87.3(7) . .
F2 As1 F4 91.9(5) . .
F6 As1 F4 87.3(5) . .
F5 As1 F4 93.8(5) . .
F1 As1 F4 89.8(6) . .
F2 As1 F3 86.6(5) . .
F6 As1 F3 90.2(5) . .
F5 As1 F3 88.7(5) . .
F1 As1 F3 91.7(6) . .
F4 As1 F3 177.2(5) . .
F9 As2 F12 98.1(9) . .
F10' As2 F12' 79.5(11) . .
F10' As2 F8' 91.0(6) . .
F12' As2 F8' 95.2(8) . .
F9 As2 F11 96.2(8) . .
F12 As2 F11 165.2(12) . .
F9 As2 F10 168.4(12) . .
F12 As2 F10 72.0(14) . .
F11 As2 F10 93.4(8) . .
F10' As2 F11' 95.5(7) . .
F12' As2 F11' 173.7(10) . .
F8' As2 F11' 88.7(6) . .
F10' As2 F9' 173.7(8) . .
F12' As2 F9' 94.2(7) . .
F8' As2 F9' 89.0(8) . .
F11' As2 F9' 90.8(6) . .
F9 As2 F7 95.0(13) . .
F12 As2 F7 94.6(9) . .
F11 As2 F7 88.2(8) . .
F10 As2 F7 91.7(9) . .
F10' As2 F7' 89.1(6) . .
F12' As2 F7' 90.3(9) . .
F8' As2 F7' 174.4(9) . .
F11' As2 F7' 85.7(6) . .
F9' As2 F7' 91.5(8) . .
F9 As2 F8 84.9(12) . .
F12 As2 F8 91.3(8) . .
F11 As2 F8 85.9(8) . .
F10 As2 F8 89.4(8) . .
F7 As2 F8 174.1(13) . .
O1 S1 O2 115.3(6) . .
O1 S1 N200 122.4(7) . .
O2 S1 N200 104.1(7) . .
O1 S1 C1A 106.9(6) . .
O2 S1 C1A 104.9(7) . .
N200 S1 C1A 101.1(7) . .
O4 S2 O3 117.0(9) . .
O4 S2 N200 112.2(8) . .
O3 S2 N200 113.7(8) . .
O4 S2 C2A 105.6(9) . .
O3 S2 C2A 101.5(10) . .
N200 S2 C2A 105.2(9) . .
S2 N200 S1 123.7(8) . .
F1A C1A F2A 109.6(11) . .
F1A C1A F3A 110.1(11) . .
F2A C1A F3A 110.1(11) . .
F1A C1A S1 108.5(9) . .
F2A C1A S1 109.0(9) . .
F3A C1A S1 109.7(8) . .
F6A C2A F4A 112.0(16) . .
F6A C2A F5A 112.5(18) . .
F4A C2A F5A 109.7(17) . .
F6A C2A S2 110.1(13) . .
F4A C2A S2 110.2(12) . .
F5A C2A S2 101.9(12) . .
O6 S3 O5 117.6(9) . .
O6 S3 N201 113.3(9) . .
O5 S3 N201 112.1(9) . .
O6 S3 C3A 104.3(9) . .
O5 S3 C3A 103.7(9) . .
N201 S3 C3A 104.0(9) . .
O7 S4 O8 119.4(13) . .
O7 S4 N201 108.5(11) . .
O8 S4 N201 110.8(10) . .
O7 S4 C4A 107.0(11) . .
O8 S4 C4A 105.3(11) . .
N201 S4 C4A 104.7(10) . .
S3 N201 S4 123.8(10) . .
F1B C3A F3B 106.5(15) . .
F1B C3A F2B 109.7(16) . .
F3B C3A F2B 109.4(16) . .
F1B C3A S3 110.6(12) . .
F3B C3A S3 109.9(12) . .
F2B C3A S3 110.6(12) . .
F5B C4A F6B 114.7(18) . .
F5B C4A F4B 115.0(18) . .
F6B C4A F4B 109.6(18) . .
F5B C4A S4 106.3(13) . .
F6B C4A S4 103.5(12) . .
F4B C4A S4 106.7(14) . .
F16 As3 F14 91.9(9) . .
F16 As3 F13 91.3(8) . .
F14 As3 F13 176.7(13) . .
F16 As3 F17 177.9(13) . .
F14 As3 F17 86.1(16) . .
F13 As3 F17 90.7(9) . .
F16 As3 F18 90.7(8) . .
F14 As3 F18 94(3) . .
F13 As3 F18 86(3) . .
F17 As3 F18 90.1(8) . .
F16 As3 F15 89.9(7) . .
F14 As3 F15 90.8(9) . .
F13 As3 F15 89.4(9) . .
F17 As3 F15 89.5(8) . .
F18 As3 F15 175(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 1.962(10) .
Fe1 N9 1.966(10) .
Fe1 N7 1.975(11) 2_655
Fe1 N8 1.981(10) 2_655
Fe1 N10 1.997(10) .
Fe1 N1 2.000(11) .
Fe2 N4 1.967(9) .
Fe2 N6 1.988(8) .
Fe2 N11 1.987(9) .
Fe2 N3 1.993(9) .
Fe2 N5 1.996(9) .
Fe2 N12 2.000(9) .
N1 C1 1.353(13) .
N1 C5 1.361(14) .
N2 C6 1.305(13) .
N2 C7 1.451(13) .
N3 C29 1.276(12) .
N3 C26 1.448(12) .
N4 C34 1.330(12) .
N4 C30 1.334(13) .
C1 C2 1.364(15) .
C1 H1 0.9500 .
C2 C3 1.375(16) .
C2 H2 0.9500 .
C3 C4 1.387(15) .
C3 H3 0.9500 .
C4 C5 1.354(15) .
C4 H4 0.9500 .
C5 C6 1.450(14) .
C6 H6 0.9500 .
C7 C8 1.366(13) .
C7 C12 1.381(14) .
C8 C9 1.395(13) .
C8 H8 0.9500 .
C9 C10 1.383(13) .
C9 H9 0.9500 .
C10 C11 1.387(14) .
C10 C13 1.500(14) .
C11 C12 1.385(14) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.347(14) .
C13 C22 1.426(14) .
C14 C15 1.441(14) .
C14 H14 0.9500 .
C15 C16 1.396(14) .
C15 C20 1.417(14) .
C16 C17 1.383(14) .
C16 H16 0.9500 .
C17 C18 1.400(14) .
C17 H17 0.9500 .
C18 C19 1.353(13) .
C18 C23 1.513(14) .
C19 C20 1.432(13) .
C19 H19 0.9500 .
C20 C21 1.418(14) .
C21 C22 1.365(14) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.372(13) .
C23 C28 1.382(13) .
C24 C25 1.384(14) .
C24 H24 0.9500 .
C25 C26 1.345(13) .
C25 H25 0.9500 .
C26 C27 1.409(13) .
C27 C28 1.380(13) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.486(14) .
C29 H29 0.9500 .
C30 C31 1.379(14) .
C31 C32 1.386(15) .
C31 H31 0.9500 .
C32 C33 1.345(16) .
C32 H32 0.9500 .
C33 C34 1.372(14) .
C33 H33 0.9500 .
C34 H34 0.9500 .
N5 C41 1.348(12) .
N5 C45 1.353(12) .
N6 C46 1.295(11) .
N6 C47 1.432(11) .
N7 C69 1.259(13) .
N7 C66 1.449(13) .
N7 Fe1 1.975(11) 2_655
N8 C70 1.328(14) .
N8 C74 1.336(13) .
N8 Fe1 1.981(10) 2_655
C41 C42 1.345(14) .
C41 H41 0.9500 .
C42 C43 1.364(15) .
C42 H42 0.9500 .
C43 C44 1.370(14) .
C43 H43 0.9500 .
C44 C45 1.360(13) .
C44 H44 0.9500 .
C45 C46 1.458(13) .
C46 H46 0.9500 .
C47 C48 1.384(12) .
C47 C52 1.395(13) .
C48 C49 1.382(13) .
C48 H48 0.9500 .
C49 C50 1.371(13) .
C49 H49 0.9500 .
C50 C51 1.400(13) .
C50 C53 1.478(13) .
C51 C52 1.365(13) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 C54 1.351(13) .
C53 C62 1.432(13) .
C54 C55 1.429(13) .
C54 H54 0.9500 .
C55 C56 1.393(13) .
C55 C60 1.413(13) .
C56 C57 1.381(13) .
C56 H56 0.9500 .
C57 C58 1.403(13) .
C57 H57 0.9500 .
C58 C59 1.339(13) .
C58 C63 1.511(14) .
C59 C60 1.419(13) .
C59 H59 0.9500 .
C60 C61 1.419(14) .
C61 C62 1.348(13) .
C61 H61 0.9500 .
C62 H62 0.9500 .
C63 C64 1.371(14) .
C63 C68 1.389(14) .
C64 C65 1.384(14) .
C64 H64 0.9500 .
C65 C66 1.381(14) .
C65 H65 0.9500 .
C66 C67 1.414(14) .
C67 C68 1.364(13) .
C67 H67 0.9500 .
C68 H68 0.9500 .
C69 C70 1.505(15) .
C69 H69 0.9500 .
C70 C71 1.374(15) .
C71 C72 1.387(16) .
C71 H71 0.9500 .
C72 C73 1.350(17) .
C72 H72 0.9500 .
C73 C74 1.376(15) .
C73 H73 0.9500 .
C74 H74 0.9500 .
N9 C81 1.341(13) .
N9 C85 1.361(14) .
N10 C86 1.272(12) .
N10 C87 1.438(13) .
C81 C82 1.370(15) .
C81 H81 0.9500 .
C82 C83 1.389(16) .
C82 H82 0.9500 .
C83 C84 1.396(16) .
C83 H83 0.9500 .
C84 C85 1.395(15) .
C84 H84 0.9500 .
C85 C86 1.440(15) .
C86 H86 0.9500 .
C87 C88 1.369(14) .
C87 C92 1.415(14) .
C88 C89 1.381(14) .
C88 H88 0.9500 .
C89 C90 1.395(14) .
C89 H89 0.9500 .
C90 C91 1.367(14) .
C90 C94 1.493(14) .
C91 C92 1.367(14) .
C91 H91 0.9500 .
C92 H92 0.9500 .
C93 C94 1.376(14) .
C93 C97 1.413(17) 2_655
C93 H93 0.9500 .
C94 C95 1.389(14) .
C95 C96 1.399(14) .
C95 H95 0.9500 .
C96 C97 1.376(16) .
C96 H96 0.9500 .
C97 C97 1.41(2) 2_655
C97 C93 1.413(17) 2_655
N11 C101 1.342(12) .
N11 C105 1.367(13) .
N12 C106 1.274(12) .
N12 C107 1.447(12) .
C101 C102 1.378(14) .
C101 H101 0.9500 .
C102 C103 1.392(14) .
C102 H102 0.9500 .
C103 C104 1.395(14) .
C103 H103 0.9500 .
C104 C105 1.392(14) .
C104 H104 0.9500 .
C105 C106 1.439(14) .
C106 H106 0.9500 .
C107 C108 1.381(14) .
C107 C112 1.390(14) .
C108 C109 1.395(13) .
C108 H108 0.9500 .
C109 C110 1.388(14) .
C109 H109 0.9500 .
C110 C111 1.359(15) .
C110 C114 1.502(14) .
C111 C112 1.379(14) .
C111 H111 0.9500 .
C112 H112 0.9500 .
C113 C117 1.360(17) 2_655
C113 C114 1.397(15) .
C113 H113 0.9500 .
C114 C115 1.377(15) .
C115 C116 1.415(14) .
C115 H115 0.9500 .
C116 C117 1.389(18) .
C116 C116 1.46(3) 2_655
C117 C113 1.360(17) 2_655
C117 H117 0.9500 .
C121 C122 1.3900 .
C121 C126 1.3900 .
C121 H121 0.9500 .
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 C128 1.3900 .
C127 C132 1.3900 .
C127 H127 0.9500 .
C128 C129 1.3900 .
C128 H128 0.9500 .
C129 C130 1.3900 .
C129 H129 0.9500 .
C130 C131 1.3900 .
C130 H130 0.9500 .
C131 C132 1.3900 .
C131 H131 0.9500 .
C132 H132 0.9500 .
C133 C134 1.3900 .
C133 C138 1.3900 .
C133 H133 0.9500 .
C134 C135 1.3900 .
C134 H134 0.9500 .
C135 C136 1.3900 .
C135 H135 0.9500 .
C136 C137 1.3900 .
C136 H136 0.9500 .
C137 C138 1.3900 .
C137 H137 0.9500 .
C138 H138 0.9500 .
C139 C140 1.3900 .
C139 C144 1.3900 .
C139 H139 0.9500 .
C140 C141 1.3900 .
C140 H140 0.9500 .
C141 C142 1.3900 .
C141 H141 0.9500 .
C142 C143 1.3900 .
C142 H142 0.9500 .
C143 C144 1.3900 .
C143 H143 0.9500 .
C144 H144 0.9500 .
C145 C146 1.3900 .
C145 C150 1.3900 .
C145 H145 0.9500 .
C146 C147 1.3900 .
C146 H146 0.9500 .
C147 C148 1.3900 .
C147 H147 0.9500 .
C148 C149 1.3900 .
C148 H148 0.9500 .
C149 C150 1.3900 .
C149 H149 0.9500 .
C150 H150 0.9500 .
C151 C153 1.34(3) 7_545
C151 C152 1.45(3) .
C151 H151 0.9500 .
C152 C153 1.31(3) .
C152 H152 0.9500 .
C153 C151 1.34(3) 7_545
C153 H153 0.9500 .
As1 F2 1.668(9) .
As1 F6 1.677(8) .
As1 F5 1.680(8) .
As1 F1 1.683(9) .
As1 F4 1.691(8) .
As1 F3 1.709(8) .
As2 F9 1.668(14) .
As2 F10' 1.684(12) .
As2 F12 1.688(15) .
As2 F12' 1.696(14) .
As2 F8' 1.708(14) .
As2 F11 1.718(14) .
As2 F10 1.734(15) .
As2 F11' 1.735(13) .
As2 F9' 1.737(12) .
As2 F7 1.743(16) .
As2 F7' 1.776(14) .
As2 F8 1.788(15) .
S1 O1 1.425(8) .
S1 O2 1.440(8) .
S1 N200 1.592(9) .
S1 C1A 1.817(9) .
S2 O4 1.413(9) .
S2 O3 1.465(10) .
S2 N200 1.571(10) .
S2 C2A 1.831(10) .
C1A F1A 1.309(13) .
C1A F2A 1.311(13) .
C1A F3A 1.319(13) .
C2A F6A 1.279(16) .
C2A F4A 1.304(16) .
C2A F5A 1.341(17) .
S3 O6 1.422(10) .
S3 O5 1.450(10) .
S3 N201 1.604(11) .
S3 C3A 1.827(10) .
S4 O7 1.419(11) .
S4 O8 1.428(11) .
S4 N201 1.634(11) .
S4 C4A 1.826(10) .
C3A F1B 1.308(16) .
C3A F3B 1.308(16) .
C3A F2B 1.317(16) .
C4A F5B 1.263(16) .
C4A F6B 1.299(17) .
C4A F4B 1.307(17) .
As3 F16 1.669(15) .
As3 F14 1.672(15) .
As3 F13 1.681(14) .
As3 F17 1.688(15) .
As3 F18 1.691(15) .
As3 F15 1.693(15) .
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_4
C5 N1 C1 C2 -1.7(19) . .
Fe1 N1 C1 C2 -178.2(10) . .
N1 C1 C2 C3 0(2) . .
C1 C2 C3 C4 1(2) . .
C2 C3 C4 C5 -1(2) . .
C3 C4 C5 N1 0(2) . .
C3 C4 C5 C6 -176.0(13) . .
C1 N1 C5 C4 1.6(19) . .
Fe1 N1 C5 C4 178.5(11) . .
C1 N1 C5 C6 178.0(11) . .
Fe1 N1 C5 C6 -5.1(13) . .
C7 N2 C6 C5 179.5(10) . .
Fe1 N2 C6 C5 6.6(15) . .
C4 C5 C6 N2 175.3(13) . .
N1 C5 C6 N2 -0.9(17) . .
C6 N2 C7 C8 111.3(14) . .
Fe1 N2 C7 C8 -77.0(14) . .
C6 N2 C7 C12 -69.5(17) . .
Fe1 N2 C7 C12 102.2(13) . .
C12 C7 C8 C9 6(2) . .
N2 C7 C8 C9 -175.2(12) . .
C7 C8 C9 C10 -3(2) . .
C8 C9 C10 C11 -2(2) . .
C8 C9 C10 C13 179.4(13) . .
C9 C10 C11 C12 3(2) . .
C13 C10 C11 C12 -178.1(14) . .
C8 C7 C12 C11 -4(2) . .
N2 C7 C12 C11 176.5(13) . .
C10 C11 C12 C7 0(2) . .
C9 C10 C13 C14 -144.4(14) . .
C11 C10 C13 C14 37(2) . .
C9 C10 C13 C22 33.4(19) . .
C11 C10 C13 C22 -145.6(14) . .
C22 C13 C14 C15 1.4(19) . .
C10 C13 C14 C15 179.2(11) . .
C13 C14 C15 C16 178.5(12) . .
C13 C14 C15 C20 -2.2(18) . .
C20 C15 C16 C17 2.0(19) . .
C14 C15 C16 C17 -178.7(12) . .
C15 C16 C17 C18 -1(2) . .
C16 C17 C18 C19 -0.4(19) . .
C16 C17 C18 C23 178.4(11) . .
C17 C18 C19 C20 0.3(18) . .
C23 C18 C19 C20 -178.5(10) . .
C16 C15 C20 C21 -178.7(12) . .
C14 C15 C20 C21 2.0(18) . .
C16 C15 C20 C19 -2.1(17) . .
C14 C15 C20 C19 178.6(10) . .
C18 C19 C20 C15 1.0(17) . .
C18 C19 C20 C21 177.6(11) . .
C15 C20 C21 C22 -0.9(18) . .
C19 C20 C21 C22 -177.4(11) . .
C20 C21 C22 C13 0(2) . .
C14 C13 C22 C21 0(2) . .
C10 C13 C22 C21 -178.0(12) . .
C19 C18 C23 C24 146.7(13) . .
C17 C18 C23 C24 -32.1(17) . .
C19 C18 C23 C28 -33.3(17) . .
C17 C18 C23 C28 147.8(12) . .
C28 C23 C24 C25 2.3(19) . .
C18 C23 C24 C25 -177.8(12) . .
C23 C24 C25 C26 -1(2) . .
C24 C25 C26 C27 -2.6(19) . .
C24 C25 C26 N3 179.0(11) . .
C29 N3 C26 C25 -70.0(14) . .
Fe2 N3 C26 C25 98.7(12) . .
C29 N3 C26 C27 111.6(12) . .
Fe2 N3 C26 C27 -79.8(12) . .
C25 C26 C27 C28 4.8(18) . .
N3 C26 C27 C28 -176.7(11) . .
C26 C27 C28 C23 -3.6(19) . .
C24 C23 C28 C27 0.1(19) . .
C18 C23 C28 C27 -179.8(12) . .
C26 N3 C29 C30 -178.7(9) . .
Fe2 N3 C29 C30 10.8(12) . .
C34 N4 C30 C31 -1.6(17) . .
Fe2 N4 C30 C31 177.6(10) . .
C34 N4 C30 C29 175.8(9) . .
Fe2 N4 C30 C29 -5.0(12) . .
N3 C29 C30 N4 -4.0(15) . .
N3 C29 C30 C31 173.4(11) . .
N4 C30 C31 C32 1.3(19) . .
C29 C30 C31 C32 -175.9(12) . .
C30 C31 C32 C33 1(2) . .
C31 C32 C33 C34 -2(2) . .
C30 N4 C34 C33 0.2(16) . .
Fe2 N4 C34 C33 -179.0(9) . .
C32 C33 C34 N4 1.7(19) . .
C45 N5 C41 C42 2.7(16) . .
Fe2 N5 C41 C42 177.9(9) . .
N5 C41 C42 C43 -4.5(19) . .
C41 C42 C43 C44 4.3(18) . .
C42 C43 C44 C45 -2.8(18) . .
C41 N5 C45 C44 -0.9(16) . .
Fe2 N5 C45 C44 -176.9(9) . .
C41 N5 C45 C46 -176.2(9) . .
Fe2 N5 C45 C46 7.8(11) . .
C43 C44 C45 N5 1.1(17) . .
C43 C44 C45 C46 175.7(11) . .
C47 N6 C46 C45 -179.0(9) . .
Fe2 N6 C46 C45 -7.5(12) . .
N5 C45 C46 N6 -0.2(14) . .
C44 C45 C46 N6 -175.4(10) . .
C46 N6 C47 C48 51.9(13) . .
Fe2 N6 C47 C48 -118.3(10) . .
C46 N6 C47 C52 -131.4(11) . .
Fe2 N6 C47 C52 58.4(12) . .
C52 C47 C48 C49 -3.3(15) . .
N6 C47 C48 C49 173.3(9) . .
C47 C48 C49 C50 -1.4(16) . .
C48 C49 C50 C51 4.9(16) . .
C48 C49 C50 C53 -176.5(10) . .
C49 C50 C51 C52 -3.6(16) . .
C53 C50 C51 C52 177.7(10) . .
C50 C51 C52 C47 -1.0(16) . .
C48 C47 C52 C51 4.6(16) . .
N6 C47 C52 C51 -172.1(9) . .
C49 C50 C53 C54 -37.8(16) . .
C51 C50 C53 C54 140.8(11) . .
C49 C50 C53 C62 144.2(11) . .
C51 C50 C53 C62 -37.1(15) . .
C62 C53 C54 C55 3.4(17) . .
C50 C53 C54 C55 -174.6(10) . .
C53 C54 C55 C56 172.0(11) . .
C53 C54 C55 C60 -1.5(16) . .
C60 C55 C56 C57 -1.3(17) . .
C54 C55 C56 C57 -174.6(11) . .
C55 C56 C57 C58 -1.8(18) . .
C56 C57 C58 C59 0.9(18) . .
C56 C57 C58 C63 -176.3(11) . .
C57 C58 C59 C60 3.0(19) . .
C63 C58 C59 C60 -179.8(11) . .
C56 C55 C60 C59 5.0(17) . .
C54 C55 C60 C59 178.7(10) . .
C56 C55 C60 C61 -175.2(12) . .
C54 C55 C60 C61 -1.5(17) . .
C58 C59 C60 C55 -5.9(18) . .
C58 C59 C60 C61 174.2(13) . .
C55 C60 C61 C62 2.4(19) . .
C59 C60 C61 C62 -177.8(12) . .
C60 C61 C62 C53 0(2) . .
C54 C53 C62 C61 -2.4(18) . .
C50 C53 C62 C61 175.6(11) . .
C59 C58 C63 C64 133.3(14) . .
C57 C58 C63 C64 -49.5(17) . .
C59 C58 C63 C68 -47.1(18) . .
C57 C58 C63 C68 130.1(13) . .
C68 C63 C64 C65 -3(2) . .
C58 C63 C64 C65 176.3(12) . .
C63 C64 C65 C66 1(2) . .
C64 C65 C66 C67 0(2) . .
C64 C65 C66 N7 -177.1(12) . .
C69 N7 C66 C65 -127.1(14) . .
Fe1 N7 C66 C65 56.0(16) 2_655 .
C69 N7 C66 C67 55.3(16) . .
Fe1 N7 C66 C67 -121.6(12) 2_655 .
C65 C66 C67 C68 0(2) . .
N7 C66 C67 C68 177.5(12) . .
C66 C67 C68 C63 -2(2) . .
C64 C63 C68 C67 4(2) . .
C58 C63 C68 C67 -175.9(12) . .
C66 N7 C69 C70 -175.0(10) . .
Fe1 N7 C69 C70 2.4(15) 2_655 .
C74 N8 C70 C71 -1(2) . .
Fe1 N8 C70 C71 -179.0(11) 2_655 .
C74 N8 C70 C69 177.6(11) . .
Fe1 N8 C70 C69 -0.6(15) 2_655 .
N7 C69 C70 N8 -1.1(17) . .
N7 C69 C70 C71 177.2(13) . .
N8 C70 C71 C72 0(2) . .
C69 C70 C71 C72 -178.4(13) . .
C70 C71 C72 C73 4(2) . .
C71 C72 C73 C74 -7(2) . .
C70 N8 C74 C73 -2.0(19) . .
Fe1 N8 C74 C73 175.9(10) 2_655 .
C72 C73 C74 N8 6(2) . .
C85 N9 C81 C82 -2(2) . .
Fe1 N9 C81 C82 178.3(12) . .
N9 C81 C82 C83 1(3) . .
C81 C82 C83 C84 -2(3) . .
C82 C83 C84 C85 3(3) . .
C81 N9 C85 C84 3(2) . .
Fe1 N9 C85 C84 -177.0(12) . .
C81 N9 C85 C86 177.8(12) . .
Fe1 N9 C85 C86 -2.1(16) . .
C83 C84 C85 N9 -4(2) . .
C83 C84 C85 C86 -178.0(15) . .
C87 N10 C86 C85 -177.2(12) . .
Fe1 N10 C86 C85 0.8(17) . .
N9 C85 C86 N10 1(2) . .
C84 C85 C86 N10 175.7(15) . .
C86 N10 C87 C88 -125.2(14) . .
Fe1 N10 C87 C88 57.0(16) . .
C86 N10 C87 C92 56.5(17) . .
Fe1 N10 C87 C92 -121.3(11) . .
C92 C87 C88 C89 0.0(19) . .
N10 C87 C88 C89 -178.3(11) . .
C87 C88 C89 C90 0.9(19) . .
C88 C89 C90 C91 -0.7(19) . .
C88 C89 C90 C94 179.6(12) . .
C89 C90 C91 C92 0(2) . .
C94 C90 C91 C92 179.3(12) . .
C90 C91 C92 C87 1(2) . .
C88 C87 C92 C91 -1.0(19) . .
N10 C87 C92 C91 177.3(11) . .
C97 C93 C94 C95 -5(2) 2_655 .
C97 C93 C94 C90 176.3(12) 2_655 .
C91 C90 C94 C93 142.4(14) . .
C89 C90 C94 C93 -37.9(18) . .
C91 C90 C94 C95 -36.5(19) . .
C89 C90 C94 C95 143.1(13) . .
C93 C94 C95 C96 5(2) . .
C90 C94 C95 C96 -176.5(12) . .
C94 C95 C96 C97 0(2) . .
C95 C96 C97 C97 -4.0(15) . 2_655
C95 C96 C97 C93 174.0(12) . 2_655
C105 N11 C101 C102 -1.0(16) . .
Fe2 N11 C101 C102 173.5(8) . .
N11 C101 C102 C103 -1.0(18) . .
C101 C102 C103 C104 3.1(17) . .
C102 C103 C104 C105 -3.3(17) . .
C101 N11 C105 C104 0.7(16) . .
Fe2 N11 C105 C104 -174.4(9) . .
C101 N11 C105 C106 177.3(9) . .
Fe2 N11 C105 C106 2.1(12) . .
C103 C104 C105 N11 1.4(17) . .
C103 C104 C105 C106 -174.7(11) . .
C107 N12 C106 C105 -177.5(9) . .
Fe2 N12 C106 C105 0.6(14) . .
N11 C105 C106 N12 -1.8(15) . .
C104 C105 C106 N12 174.6(11) . .
C106 N12 C107 C108 -127.7(12) . .
Fe2 N12 C107 C108 54.5(13) . .
C106 N12 C107 C112 51.9(14) . .
Fe2 N12 C107 C112 -125.9(10) . .
C112 C107 C108 C109 0.9(18) . .
N12 C107 C108 C109 -179.5(10) . .
C107 C108 C109 C110 -0.7(18) . .
C108 C109 C110 C111 0(2) . .
C108 C109 C110 C114 179.0(12) . .
C109 C110 C111 C112 1(2) . .
C114 C110 C111 C112 -178.4(13) . .
C110 C111 C112 C107 0(2) . .
C108 C107 C112 C111 -0.3(18) . .
N12 C107 C112 C111 -179.9(11) . .
C117 C113 C114 C115 2(2) 2_655 .
C117 C113 C114 C110 -173.9(13) 2_655 .
C111 C110 C114 C115 142.4(15) . .
C109 C110 C114 C115 -36.6(19) . .
C111 C110 C114 C113 -42(2) . .
C109 C110 C114 C113 139.1(13) . .
C113 C114 C115 C116 0(2) . .
C110 C114 C115 C116 175.7(12) . .
C114 C115 C116 C117 177.7(14) . .
C114 C115 C116 C116 -3.1(16) . 2_655
C115 C116 C117 C113 176.4(13) . 2_655
C116 C116 C117 C113 -2.8(18) 2_655 2_655
C126 C121 C122 C123 0.0 . .
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 . .
C132 C127 C128 C129 0.0 . .
C127 C128 C129 C130 0.0 . .
C128 C129 C130 C131 0.0 . .
C129 C130 C131 C132 0.0 . .
C130 C131 C132 C127 0.0 . .
C128 C127 C132 C131 0.0 . .
C138 C133 C134 C135 0.0 . .
C133 C134 C135 C136 0.0 . .
C134 C135 C136 C137 0.0 . .
C135 C136 C137 C138 0.0 . .
C136 C137 C138 C133 0.0 . .
C134 C133 C138 C137 0.0 . .
C144 C139 C140 C141 0.0 . .
C139 C140 C141 C142 0.0 . .
C140 C141 C142 C143 0.0 . .
C141 C142 C143 C144 0.0 . .
C142 C143 C144 C139 0.0 . .
C140 C139 C144 C143 0.0 . .
C150 C145 C146 C147 0.0 . .
C145 C146 C147 C148 0.0 . .
C146 C147 C148 C149 0.0 . .
C147 C148 C149 C150 0.0 . .
C148 C149 C150 C145 0.0 . .
C146 C145 C150 C149 0.0 . .
C153 C151 C152 C153 -4(4) 7_545 .
C151 C152 C153 C151 4(4) . 7_545
O4 S2 N200 S1 -148.9(11) . .
O3 S2 N200 S1 -13.3(15) . .
C2A S2 N200 S1 96.9(12) . .
O1 S1 N200 S2 -19.6(14) . .
O2 S1 N200 S2 -152.5(10) . .
C1A S1 N200 S2 98.8(11) . .
O1 S1 C1A F1A 63.1(11) . .
O2 S1 C1A F1A -174.0(10) . .
N200 S1 C1A F1A -66.1(11) . .
O1 S1 C1A F2A -56.1(12) . .
O2 S1 C1A F2A 66.8(11) . .
N200 S1 C1A F2A 174.7(10) . .
O1 S1 C1A F3A -176.7(10) . .
O2 S1 C1A F3A -53.8(12) . .
N200 S1 C1A F3A 54.2(11) . .
O4 S2 C2A F6A 56.8(17) . .
O3 S2 C2A F6A -65.8(17) . .
N200 S2 C2A F6A 175.6(15) . .
O4 S2 C2A F4A -179.2(15) . .
O3 S2 C2A F4A 58.2(17) . .
N200 S2 C2A F4A -60.4(17) . .
O4 S2 C2A F5A -62.8(15) . .
O3 S2 C2A F5A 174.7(14) . .
N200 S2 C2A F5A 56.0(14) . .
O6 S3 N201 S4 16.3(17) . .
O5 S3 N201 S4 152.2(12) . .
C3A S3 N201 S4 -96.3(14) . .
O7 S4 N201 S3 158.6(14) . .
O8 S4 N201 S3 25.7(17) . .
C4A S4 N201 S3 -87.4(14) . .
O6 S3 C3A F1B 63.8(16) . .
O5 S3 C3A F1B -59.9(16) . .
N201 S3 C3A F1B -177.3(14) . .
O6 S3 C3A F3B -178.9(14) . .
O5 S3 C3A F3B 57.4(16) . .
N201 S3 C3A F3B -59.9(15) . .
O6 S3 C3A F2B -58.0(16) . .
O5 S3 C3A F2B 178.3(14) . .
N201 S3 C3A F2B 61.0(16) . .
O7 S4 C4A F5B 173.3(16) . .
O8 S4 C4A F5B -58.6(17) . .
N201 S4 C4A F5B 58.3(17) . .
O7 S4 C4A F6B -65.6(17) . .
O8 S4 C4A F6B 62.5(16) . .
N201 S4 C4A F6B 179.4(13) . .
O7 S4 C4A F4B 50.1(18) . .
O8 S4 C4A F4B 178.2(15) . .
N201 S4 C4A F4B -64.9(16) . .
