#------------------------------------------------------------------------------
#$Date: 2017-08-05 21:40:16 +0300 (Sat, 05 Aug 2017) $
#$Revision: 199574 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/63/4126308.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_4126308
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         'C252 H168 Fe4 N24, 8(As F6), 4(C2 H3 N)'
_chemical_formula_sum            'C260 H180 As8 F48 Fe4 N28'
_chemical_formula_weight         5431.07
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.8124(4)
_cell_length_b                   24.8124(4)
_cell_length_c                   47.8890(16)
_cell_measurement_reflns_used    10257
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      44.9450
_cell_measurement_theta_min      3.1170
_cell_volume                     29483.1(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0775
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            84145
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        53.151
_diffrn_reflns_theta_max         53.151
_diffrn_reflns_theta_min         3.122
_exptl_absorpt_coefficient_mu    3.237
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.5888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       block
_exptl_crystal_F_000             10944
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.530
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     891
_refine_ls_number_reflns         8515
_refine_ls_number_restraints     1639
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.1212
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+100.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3341
_refine_ls_wR_factor_ref         0.3575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6214
_reflns_number_total             8515
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b05202_si_002.cif
_cod_data_source_block           jnb116_sq
_cod_depositor_comments
'Adding full bibliography for 4126266--4126308.cif.'
_cod_original_cell_volume        29483.1(14)
_cod_database_code               4126308
_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   0.247
_shelx_estimated_absorpt_t_max   0.642
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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 0.16068(5) 0.10168(5) 0.51246(3) 0.0835(5) Uani 1 1 d . . . . .
N1 N 0.1785(3) 0.1002(3) 0.55236(15) 0.0925(19) Uani 1 1 d . U . . .
N2 N 0.1895(3) 0.1754(3) 0.51626(14) 0.0870(18) Uani 1 1 d . U . . .
N3 N 0.3586(3) 0.6121(3) 0.27684(13) 0.0844(17) Uani 1 1 d . U . . .
N4 N 0.3821(3) 0.6625(3) 0.23194(15) 0.0874(17) Uani 1 1 d . U . . .
N5 N 0.1371(3) 0.0261(3) 0.51248(14) 0.0874(18) Uani 1 1 d . U . . .
N6 N 0.2299(3) 0.0671(3) 0.50420(15) 0.0932(19) Uani 1 1 d . U . . .
C1 C 0.1745(4) 0.0585(4) 0.56996(18) 0.101(2) Uani 1 1 d . U . . .
H1 H 0.1619 0.0247 0.5633 0.121 Uiso 1 1 calc R U . . .
C2 C 0.1890(5) 0.0642(5) 0.5984(2) 0.123(3) Uani 1 1 d . U . . .
H2 H 0.1856 0.0343 0.6107 0.148 Uiso 1 1 calc R U . . .
C3 C 0.2079(5) 0.1127(5) 0.6084(2) 0.128(3) Uani 1 1 d . U . . .
H3 H 0.2175 0.1168 0.6275 0.153 Uiso 1 1 calc R U . . .
C4 C 0.2126(5) 0.1551(5) 0.5900(2) 0.120(3) Uani 1 1 d . U . . .
H4 H 0.2260 0.1890 0.5962 0.144 Uiso 1 1 calc R U . . .
C5 C 0.1978(4) 0.1480(4) 0.56254(18) 0.096(2) Uani 1 1 d . U . . .
C6 C 0.2036(4) 0.1888(4) 0.54157(19) 0.100(2) Uani 1 1 d . U . . .
H6 H 0.2170 0.2237 0.5459 0.121 Uiso 1 1 calc R U . . .
C7 C 0.1984(4) 0.2150(4) 0.49473(18) 0.089(2) Uani 1 1 d . U . . .
C8 C 0.2509(4) 0.2266(4) 0.48694(19) 0.101(2) Uani 1 1 d . U . . .
H8 H 0.2805 0.2100 0.4961 0.121 Uiso 1 1 calc R U . . .
C9 C 0.2590(4) 0.2631(4) 0.4654(2) 0.103(3) Uani 1 1 d . U . . .
H9 H 0.2949 0.2710 0.4598 0.124 Uiso 1 1 calc R U . . .
C10 C 0.2176(4) 0.2879(4) 0.45177(19) 0.098(2) Uani 1 1 d . U . . .
C11 C 0.1656(4) 0.2764(4) 0.46020(19) 0.098(2) Uani 1 1 d . U . . .
H11 H 0.1363 0.2936 0.4511 0.118 Uiso 1 1 calc R U . . .
C12 C 0.1553(4) 0.2402(4) 0.48168(18) 0.093(2) Uani 1 1 d . U . . .
H12 H 0.1194 0.2329 0.4874 0.112 Uiso 1 1 calc R U . . .
C13 C 0.2294(4) 0.3265(4) 0.4282(2) 0.104(2) Uani 1 1 d . U . . .
C14 C 0.2621(4) 0.3682(4) 0.4336(2) 0.102(2) Uani 1 1 d . U . . .
H14 H 0.2758 0.3720 0.4520 0.122 Uiso 1 1 calc R U . . .
C15 C 0.2774(4) 0.4067(4) 0.41352(19) 0.098(2) Uani 1 1 d . U . . .
C16 C 0.2579(4) 0.4002(4) 0.3858(2) 0.105(2) Uani 1 1 d . U . . .
C17 C 0.2233(5) 0.3547(4) 0.3789(2) 0.111(3) Uani 1 1 d . U . . .
C18 C 0.2085(4) 0.3177(4) 0.4007(2) 0.111(3) Uani 1 1 d . U . . .
C19 C 0.1787(5) 0.2719(5) 0.3933(2) 0.129(4) Uani 1 1 d . U . . .
H19 H 0.1716 0.2454 0.4071 0.155 Uiso 1 1 calc R U . . .
C20 C 0.1592(6) 0.2640(5) 0.3668(3) 0.155(5) Uani 1 1 d . U . . .
H20 H 0.1367 0.2340 0.3628 0.186 Uiso 1 1 calc R U . . .
C21 C 0.1730(7) 0.3013(5) 0.3451(3) 0.159(5) Uani 1 1 d . U . . .
H21 H 0.1603 0.2961 0.3266 0.191 Uiso 1 1 calc R U . . .
C22 C 0.2058(6) 0.3461(5) 0.3519(2) 0.138(4) Uani 1 1 d . U . . .
H22 H 0.2159 0.3706 0.3376 0.166 Uiso 1 1 calc R U . . .
C23 C 0.2720(4) 0.4389(4) 0.3651(2) 0.103(2) Uani 1 1 d . U . . .
H23 H 0.2571 0.4358 0.3469 0.124 Uiso 1 1 calc R U . . .
C24 C 0.3068(4) 0.4806(4) 0.37096(19) 0.101(2) Uani 1 1 d . U . . .
C25 C 0.3289(4) 0.4880(4) 0.39892(19) 0.101(2) Uani 1 1 d . U . . .
C26 C 0.3138(4) 0.4513(4) 0.41988(19) 0.104(3) Uani 1 1 d . U . . .
C27 C 0.3351(5) 0.4572(4) 0.4467(2) 0.125(3) Uani 1 1 d . U . . .
H27 H 0.3264 0.4318 0.4609 0.150 Uiso 1 1 calc R U . . .
C28 C 0.3694(6) 0.5007(5) 0.4528(2) 0.143(4) Uani 1 1 d . U . . .
H28 H 0.3829 0.5054 0.4712 0.172 Uiso 1 1 calc R U . . .
C29 C 0.3837(5) 0.5368(5) 0.4319(2) 0.128(3) Uani 1 1 d . U . . .
H29 H 0.4084 0.5651 0.4358 0.153 Uiso 1 1 calc R U . . .
C30 C 0.3622(4) 0.5317(4) 0.4056(2) 0.110(3) Uani 1 1 d . U . . .
H30 H 0.3701 0.5580 0.3917 0.132 Uiso 1 1 calc R U . . .
C31 C 0.3218(4) 0.5176(4) 0.34737(19) 0.098(2) Uani 1 1 d . U . . .
C32 C 0.3745(4) 0.5257(4) 0.3393(2) 0.105(3) Uani 1 1 d . U . . .
H32 H 0.4028 0.5095 0.3497 0.126 Uiso 1 1 calc R U . . .
C33 C 0.3868(4) 0.5574(4) 0.31619(18) 0.096(2) Uani 1 1 d . U . . .
H33 H 0.4233 0.5630 0.3109 0.116 Uiso 1 1 calc R U . . .
C34 C 0.3461(4) 0.5805(3) 0.30103(17) 0.0843(19) Uani 1 1 d . U . . .
C35 C 0.2929(4) 0.5733(4) 0.30863(17) 0.092(2) Uani 1 1 d . U . . .
H35 H 0.2648 0.5900 0.2983 0.111 Uiso 1 1 calc R U . . .
C36 C 0.2809(4) 0.5413(4) 0.33153(18) 0.096(2) Uani 1 1 d . U . . .
H36 H 0.2443 0.5353 0.3365 0.115 Uiso 1 1 calc R U . . .
C37 C 0.3756(4) 0.6611(4) 0.28054(19) 0.092(2) Uani 1 1 d . U . . .
H37 H 0.3778 0.6765 0.2987 0.111 Uiso 1 1 calc R U . . .
C38 C 0.3907(3) 0.6912(4) 0.25618(19) 0.087(2) Uani 1 1 d . U . . .
C39 C 0.4138(4) 0.7411(4) 0.2566(2) 0.097(2) Uani 1 1 d . U . . .
H39 H 0.4187 0.7595 0.2738 0.117 Uiso 1 1 calc R U . . .
C40 C 0.4299(4) 0.7649(4) 0.2318(2) 0.112(3) Uani 1 1 d . U . . .
H40 H 0.4459 0.7997 0.2315 0.135 Uiso 1 1 calc R U . . .
C41 C 0.4219(4) 0.7365(4) 0.2075(2) 0.116(3) Uani 1 1 d . U . . .
H41 H 0.4324 0.7518 0.1902 0.140 Uiso 1 1 calc R U . . .
C42 C 0.3983(4) 0.6852(4) 0.2080(2) 0.101(2) Uani 1 1 d . U . . .
H42 H 0.3938 0.6661 0.1910 0.121 Uiso 1 1 calc R U . . .
C43 C 0.0863(4) 0.0071(4) 0.51602(18) 0.093(2) Uani 1 1 d . U . . .
H43 H 0.0573 0.0317 0.5183 0.111 Uiso 1 1 calc R U . . .
C44 C 0.0759(4) -0.0481(4) 0.5164(2) 0.110(3) Uani 1 1 d . U . . .
H44 H 0.0401 -0.0604 0.5196 0.132 Uiso 1 1 calc R U . . .
C45 C 0.1160(4) -0.0846(4) 0.5124(3) 0.121(3) Uani 1 1 d . U . . .
H45 H 0.1088 -0.1222 0.5127 0.145 Uiso 1 1 calc R U . . .
C46 C 0.1675(4) -0.0656(4) 0.5079(2) 0.114(3) Uani 1 1 d . U . . .
H46 H 0.1964 -0.0900 0.5047 0.136 Uiso 1 1 calc R U . . .
C47 C 0.1767(4) -0.0099(4) 0.50802(19) 0.094(2) Uani 1 1 d . U . . .
C48 C 0.2294(4) 0.0148(4) 0.5031(2) 0.100(2) Uani 1 1 d . U . . .
H48 H 0.2608 -0.0059 0.4993 0.120 Uiso 1 1 calc R U . . .
C49 C 0.2823(3) 0.0903(3) 0.49949(17) 0.097(2) Uani 1 1 d D U . . .
C50 C 0.3099(3) 0.1134(3) 0.52142(18) 0.110(3) Uani 1 1 d D U . . .
H50 H 0.2962 0.1106 0.5399 0.131 Uiso 1 1 calc R U . . .
C51 C 0.3582(3) 0.1408(3) 0.51647(17) 0.118(3) Uani 1 1 d D U . . .
H51 H 0.3772 0.1566 0.5316 0.142 Uiso 1 1 calc R U . . .
C52 C 0.3789(2) 0.1451(2) 0.48946(17) 0.135(3) Uani 1 1 d D U . . .
C53 C 0.3512(3) 0.1213(3) 0.46795(18) 0.129(3) Uani 1 1 d D U . . .
H53 H 0.3650 0.1235 0.4495 0.154 Uiso 1 1 calc R U . . .
C54 C 0.3031(3) 0.0939(3) 0.47280(18) 0.112(3) Uani 1 1 d D U . . .
H54 H 0.2846 0.0775 0.4577 0.134 Uiso 1 1 calc R U . . .
C55 C 0.4311(3) 0.1751(3) 0.48595(18) 0.139(5) Uani 0.5 1 d D U P A -1
C56 C 0.4785(3) 0.1459(4) 0.49775(18) 0.106(4) Uani 0.5 1 d D U P A -1
C57 C 0.4812(5) 0.0912(5) 0.5065(2) 0.111(4) Uani 0.5 1 d D U P A -1
H57 H 0.4491 0.0704 0.5064 0.133 Uiso 0.5 1 calc R U P A -1
C58 C 0.5286(5) 0.0670(6) 0.5151(3) 0.112(5) Uani 0.5 1 d D U P A -1
H58 H 0.5286 0.0302 0.5205 0.134 Uiso 0.5 1 calc R U P A -1
C59 C 0.5760(5) 0.0965(6) 0.5157(3) 0.114(5) Uani 0.5 1 d D U P A -1
H59 H 0.6088 0.0800 0.5213 0.137 Uiso 0.5 1 calc R U P A -1
C60 C 0.5752(5) 0.1494(6) 0.5081(2) 0.111(5) Uani 0.5 1 d D U P A -1
H60 H 0.6078 0.1694 0.5090 0.133 Uiso 0.5 1 calc R U P A -1
C61 C 0.5278(4) 0.1758(5) 0.4990(2) 0.104(4) Uani 0.5 1 d D U P A -1
C62 C 0.5287(5) 0.2311(5) 0.4895(2) 0.131(6) Uani 0.5 1 d D U P A -1
C63 C 0.4333(6) 0.2236(5) 0.4754(3) 0.147(7) Uani 0.5 1 d D U P A -1
H63 H 0.4023 0.2388 0.4669 0.176 Uiso 0.5 1 calc R U P A -1
C64 C 0.4815(5) 0.2537(5) 0.4766(2) 0.149(7) Uani 0.5 1 d D U P A -1
C65 C 0.4797(4) 0.3066(5) 0.4656(2) 0.168(8) Uani 0.5 1 d D U P A -1
C66 C 0.4349(6) 0.3248(7) 0.4497(3) 0.180(8) Uani 0.5 1 d D U P A -1
H66 H 0.4043 0.3022 0.4476 0.216 Uiso 0.5 1 calc R U P A -1
C67 C 0.4355(7) 0.3746(8) 0.4375(4) 0.188(9) Uani 0.5 1 d D U P A -1
H67 H 0.4054 0.3861 0.4268 0.226 Uiso 0.5 1 calc R U P A -1
C68 C 0.4801(8) 0.4086(7) 0.4405(4) 0.171(8) Uani 0.5 1 d D U P A -1
H68 H 0.4802 0.4430 0.4319 0.205 Uiso 0.5 1 calc R U P A -1
C69 C 0.5230(6) 0.3924(6) 0.4559(3) 0.163(7) Uani 0.5 1 d D U P A -1
H69 H 0.5528 0.4161 0.4579 0.196 Uiso 0.5 1 calc R U P A -1
C70 C 0.5248(4) 0.3411(5) 0.4689(2) 0.160(7) Uani 0.5 1 d D U P A -1
C71 C 0.5704(3) 0.3240(4) 0.4832(2) 0.162(8) Uani 0.5 1 d D U P A -1
C72 C 0.5717(6) 0.2678(5) 0.4925(3) 0.119(6) Uani 0.5 1 d D U P A -1
H72 H 0.6037 0.2552 0.5012 0.143 Uiso 0.5 1 calc R U P A -1
As1 As 0.01916(6) -0.02796(7) 0.42180(3) 0.1098(6) Uani 0.75 1 d . . P B -1
F1 F 0.0173(5) 0.0334(4) 0.4336(3) 0.198(5) Uani 0.75 1 d . U P B -1
F2 F 0.0866(4) -0.0267(6) 0.4187(2) 0.210(6) Uani 0.75 1 d . U P B -1
F3 F 0.0238(3) -0.0499(5) 0.45555(16) 0.151(3) Uani 0.75 1 d . U P B -1
F4 F 0.0210(4) -0.0932(3) 0.40964(17) 0.133(3) Uani 0.75 1 d . U P B -1
F5 F -0.0492(3) -0.0326(4) 0.42445(15) 0.119(2) Uani 0.75 1 d . U P B -1
F6 F 0.0121(4) -0.0060(4) 0.38818(17) 0.145(3) Uani 0.75 1 d . U P B -1
As2 As 0.27051(13) -0.12616(19) 0.44620(8) 0.1638(14) Uani 0.5 1 d . . P C -1
F7 F 0.2073(10) -0.0982(13) 0.4497(4) 0.328(19) Uani 0.5 1 d . U P C -1
F8 F 0.2486(9) -0.1904(10) 0.4326(6) 0.262(11) Uani 0.5 1 d . U P C -1
F9 F 0.2652(6) -0.1065(5) 0.4104(3) 0.146(5) Uani 0.5 1 d . U P C -1
F10 F 0.3357(5) -0.1458(7) 0.4389(3) 0.164(5) Uani 0.5 1 d . U P C -1
F11 F 0.2988(7) -0.0605(8) 0.4519(4) 0.183(6) Uani 0.5 1 d . U P C -1
F12 F 0.2866(7) -0.1230(8) 0.4858(4) 0.201(7) Uani 0.5 1 d . U P C -1
As3 As 0.5000 0.7500 0.33069(6) 0.1161(9) Uani 0.6 2 d DS T P . .
F13 F 0.4351(9) 0.7657(8) 0.3278(4) 0.237(7) Uiso 0.6 1 d . U P D .
F14 F 0.4964(6) 0.7083(6) 0.3033(3) 0.188(5) Uiso 0.6 1 d D U P D 1
F14' F 0.4601(12) 0.6956(11) 0.3329(7) 0.206(12) Uiso 0.3 1 d D U P D 2
F15 F 0.5000 0.7500 0.3606(17) 0.22(3) Uiso 0.2 2 d S . P D .
N1S N 0.0820(10) 0.4047(11) 0.3819(5) 0.179(9) Uiso 0.5 1 d D U P . .
C1S C 0.1056(12) 0.4175(12) 0.4015(6) 0.154(9) Uiso 0.5 1 d D U P . .
C2S C 0.1404(13) 0.4297(14) 0.4247(6) 0.190(12) Uiso 0.5 1 d D U P . .
H2S1 H 0.1582 0.3967 0.4311 0.285 Uiso 0.5 1 calc R U P . .
H2S2 H 0.1190 0.4450 0.4400 0.285 Uiso 0.5 1 calc R U P . .
H2S3 H 0.1678 0.4559 0.4189 0.285 Uiso 0.5 1 calc R U P . .
N2S N 0.096(2) -0.2568(16) 0.4162(11) 0.143(16) Uiso 0.2 1 d D U P E 1
C3S C 0.111(2) -0.2245(17) 0.4001(11) 0.127(15) Uiso 0.2 1 d D U P E 1
N2A N 0.1108(11) -0.2328(11) 0.4347(5) 0.110(8) Uiso 0.3 1 d D U P E 2
C3A C 0.1213(14) -0.2085(13) 0.4149(6) 0.103(9) Uiso 0.3 1 d D U P E 2
C4S C 0.1389(12) -0.1748(11) 0.3917(6) 0.167(10) Uiso 0.5 1 d D U P . .
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'
F F 0.0727 0.0534 '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'
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
N6 Fe1 N1 89.5(3) . .
N6 Fe1 N5 81.0(3) . .
N1 Fe1 N5 92.8(3) . .
N6 Fe1 N2 96.2(3) . .
N1 Fe1 N2 81.2(3) . .
N5 Fe1 N2 173.4(3) . .
N6 Fe1 N3 95.5(3) . 16_656
N1 Fe1 N3 174.6(3) . 16_656
N5 Fe1 N3 89.9(3) . 16_656
N2 Fe1 N3 96.3(3) . 16_656
N6 Fe1 N4 174.4(3) . 16_656
N1 Fe1 N4 94.7(3) . 16_656
N5 Fe1 N4 95.2(3) . 16_656
N2 Fe1 N4 88.1(3) . 16_656
N3 Fe1 N4 80.4(3) 16_656 16_656
C1 N1 C5 118.1(8) . .
C1 N1 Fe1 127.7(6) . .
C5 N1 Fe1 114.2(6) . .
C6 N2 C7 116.8(7) . .
C6 N2 Fe1 114.8(6) . .
C7 N2 Fe1 128.4(5) . .
C37 N3 C34 118.2(7) . .
C37 N3 Fe1 115.2(6) . 11_666
C34 N3 Fe1 126.6(6) . 11_666
C42 N4 C38 117.2(8) . .
C42 N4 Fe1 127.9(7) . 11_666
C38 N4 Fe1 114.7(6) . 11_666
C47 N5 C43 117.8(8) . .
C47 N5 Fe1 114.6(6) . .
C43 N5 Fe1 127.6(7) . .
C48 N6 C49 113.7(7) . .
C48 N6 Fe1 116.0(6) . .
C49 N6 Fe1 130.3(6) . .
N1 C1 C2 120.6(9) . .
N1 C1 H1 119.7 . .
C2 C1 H1 119.7 . .
C3 C2 C1 120.5(10) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C4 C3 C2 118.4(10) . .
C4 C3 H3 120.8 . .
C2 C3 H3 120.8 . .
C3 C4 C5 119.2(10) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
N1 C5 C4 123.1(9) . .
N1 C5 C6 113.5(8) . .
C4 C5 C6 123.4(9) . .
N2 C6 C5 116.3(8) . .
N2 C6 H6 121.8 . .
C5 C6 H6 121.8 . .
C8 C7 C12 120.6(9) . .
C8 C7 N2 118.6(8) . .
C12 C7 N2 120.8(8) . .
C7 C8 C9 118.2(10) . .
C7 C8 H8 120.9 . .
C9 C8 H8 120.9 . .
C10 C9 C8 122.8(9) . .
C10 C9 H9 118.6 . .
C8 C9 H9 118.6 . .
C9 C10 C11 118.1(9) . .
C9 C10 C13 120.0(9) . .
C11 C10 C13 122.0(9) . .
C10 C11 C12 121.4(9) . .
C10 C11 H11 119.3 . .
C12 C11 H11 119.3 . .
C7 C12 C11 119.0(9) . .
C7 C12 H12 120.5 . .
C11 C12 H12 120.5 . .
C14 C13 C18 120.8(9) . .
C14 C13 C10 117.7(9) . .
C18 C13 C10 121.4(9) . .
C13 C14 C15 123.9(9) . .
C13 C14 H14 118.0 . .
C15 C14 H14 118.0 . .
C14 C15 C16 117.9(9) . .
C14 C15 C26 122.7(9) . .
C16 C15 C26 119.4(8) . .
C15 C16 C23 119.4(9) . .
C15 C16 C17 119.9(9) . .
C23 C16 C17 120.7(9) . .
C22 C17 C18 119.9(10) . .
C22 C17 C16 121.2(9) . .
C18 C17 C16 118.9(9) . .
C19 C18 C13 123.2(9) . .
C19 C18 C17 118.0(10) . .
C13 C18 C17 118.4(9) . .
C20 C19 C18 122.4(11) . .
C20 C19 H19 118.8 . .
C18 C19 H19 118.8 . .
C19 C20 C21 119.6(11) . .
C19 C20 H20 120.2 . .
C21 C20 H20 120.2 . .
C22 C21 C20 118.5(11) . .
C22 C21 H21 120.7 . .
C20 C21 H21 120.7 . .
C17 C22 C21 121.2(11) . .
C17 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C24 C23 C16 121.3(9) . .
C24 C23 H23 119.4 . .
C16 C23 H23 119.4 . .
C23 C24 C25 121.2(8) . .
C23 C24 C31 117.5(9) . .
C25 C24 C31 121.4(9) . .
C30 C25 C26 119.7(9) . .
C30 C25 C24 121.9(9) . .
C26 C25 C24 118.3(9) . .
C27 C26 C25 119.3(9) . .
C27 C26 C15 120.3(9) . .
C25 C26 C15 120.4(9) . .
C26 C27 C28 120.0(10) . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C29 C28 C27 119.9(11) . .
C29 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
C30 C29 C28 120.2(11) . .
C30 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
C29 C30 C25 120.6(9) . .
C29 C30 H30 119.7 . .
C25 C30 H30 119.7 . .
C32 C31 C36 118.5(9) . .
C32 C31 C24 122.3(9) . .
C36 C31 C24 119.1(9) . .
C31 C32 C33 120.8(9) . .
C31 C32 H32 119.6 . .
C33 C32 H32 119.6 . .
C34 C33 C32 119.7(9) . .
C34 C33 H33 120.1 . .
C32 C33 H33 120.1 . .
C33 C34 C35 120.7(8) . .
C33 C34 N3 119.7(8) . .
C35 C34 N3 119.5(8) . .
C34 C35 C36 119.2(9) . .
C34 C35 H35 120.4 . .
C36 C35 H35 120.4 . .
C35 C36 C31 120.9(9) . .
C35 C36 H36 119.5 . .
C31 C36 H36 119.5 . .
N3 C37 C38 117.4(8) . .
N3 C37 H37 121.3 . .
C38 C37 H37 121.3 . .
C39 C38 N4 123.1(8) . .
C39 C38 C37 124.8(9) . .
N4 C38 C37 112.1(8) . .
C38 C39 C40 119.7(10) . .
C38 C39 H39 120.2 . .
C40 C39 H39 120.2 . .
C41 C40 C39 117.7(10) . .
C41 C40 H40 121.1 . .
C39 C40 H40 121.1 . .
C40 C41 C42 120.8(10) . .
C40 C41 H41 119.6 . .
C42 C41 H41 119.6 . .
N4 C42 C41 121.5(10) . .
N4 C42 H42 119.3 . .
C41 C42 H42 119.3 . .
N5 C43 C44 121.1(9) . .
N5 C43 H43 119.4 . .
C44 C43 H43 119.4 . .
C45 C44 C43 121.1(9) . .
C45 C44 H44 119.4 . .
C43 C44 H44 119.4 . .
C44 C45 C46 118.2(10) . .
C44 C45 H45 120.9 . .
C46 C45 H45 120.9 . .
C45 C46 C47 119.2(10) . .
C45 C46 H46 120.4 . .
C47 C46 H46 120.4 . .
N5 C47 C46 122.5(8) . .
N5 C47 C48 113.7(8) . .
C46 C47 C48 123.8(9) . .
N6 C48 C47 114.7(9) . .
N6 C48 H48 122.6 . .
C47 C48 H48 122.6 . .
C50 C49 C54 119.4(7) . .
C50 C49 N6 119.8(7) . .
C54 C49 N6 120.6(7) . .
C49 C50 C51 120.0(7) . .
C49 C50 H50 120.0 . .
C51 C50 H50 120.0 . .
C52 C51 C50 120.7(7) . .
C52 C51 H51 119.7 . .
C50 C51 H51 119.7 . .
C53 C52 C51 118.6(6) . .
C53 C52 C55 124.1(6) . .
C51 C52 C55 117.3(5) . .
C52 C53 C54 121.0(7) . .
C52 C53 H53 119.5 . .
C54 C53 H53 119.5 . .
C49 C54 C53 120.5(7) . .
C49 C54 H54 119.8 . .
C53 C54 H54 119.8 . .
C63 C55 C56 124.0(9) . .
C63 C55 C52 122.5(8) . .
C56 C55 C52 113.3(6) . .
C57 C56 C61 116.2(8) . .
C57 C56 C55 127.7(8) . .
C61 C56 C55 116.0(8) . .
C58 C57 C56 122.8(10) . .
C58 C57 H57 118.6 . .
C56 C57 H57 118.6 . .
C57 C58 C59 119.9(11) . .
C57 C58 H58 120.0 . .
C59 C58 H58 120.0 . .
C60 C59 C58 119.3(11) . .
C60 C59 H59 120.3 . .
C58 C59 H59 120.3 . .
C59 C60 C61 122.8(10) . .
C59 C60 H60 118.6 . .
C61 C60 H60 118.6 . .
C60 C61 C56 118.9(9) . .
C60 C61 C62 121.6(9) . .
C56 C61 C62 119.5(9) . .
C72 C62 C64 114.1(11) . .
C72 C62 C61 126.4(11) . .
C64 C62 C61 119.5(9) . .
C55 C63 C64 120.6(14) . .
C55 C63 H63 119.7 . .
C64 C63 H63 119.7 . .
C63 C64 C65 116.7(11) . .
C63 C64 C62 120.1(11) . .
C65 C64 C62 123.2(9) . .
C70 C65 C64 119.4(10) . .
C70 C65 C66 119.2(10) . .
C64 C65 C66 121.3(10) . .
C67 C66 C65 120.5(12) . .
C67 C66 H66 119.8 . .
C65 C66 H66 119.8 . .
C66 C67 C68 120.6(12) . .
C66 C67 H67 119.7 . .
C68 C67 H67 119.7 . .
C69 C68 C67 119.9(12) . .
C69 C68 H68 120.0 . .
C67 C68 H68 120.0 . .
C68 C69 C70 122.0(11) . .
C68 C69 H69 119.0 . .
C70 C69 H69 119.0 . .
C71 C70 C65 121.1(9) . .
C71 C70 C69 121.1(10) . .
C65 C70 C69 117.8(9) . .
C70 C71 C72 117.2(8) . .
C62 C72 C71 124.6(11) . .
C62 C72 H72 117.7 . .
C71 C72 H72 117.7 . .
F1 As1 F2 92.3(6) . .
F1 As1 F5 90.6(5) . .
F2 As1 F5 177.1(6) . .
F1 As1 F6 91.4(6) . .
F2 As1 F6 90.8(6) . .
F5 As1 F6 89.4(4) . .
F1 As1 F3 88.5(6) . .
F2 As1 F3 91.2(5) . .
F5 As1 F3 88.6(4) . .
F6 As1 F3 178.0(4) . .
F1 As1 F4 179.5(5) . .
F2 As1 F4 87.8(6) . .
F5 As1 F4 89.3(4) . .
F6 As1 F4 89.1(4) . .
F3 As1 F4 91.0(5) . .
F7 As2 F10 170.6(10) . .
F7 As2 F9 85.1(8) . .
F10 As2 F9 87.2(7) . .
F7 As2 F11 88.6(14) . .
F10 As2 F11 85.4(8) . .
F9 As2 F11 85.8(7) . .
F7 As2 F8 96.7(15) . .
F10 As2 F8 87.8(10) . .
F9 As2 F8 82.7(9) . .
F11 As2 F8 166.9(10) . .
F7 As2 F12 94.5(9) . .
F10 As2 F12 90.9(7) . .
F9 As2 F12 160.4(8) . .
F11 As2 F12 74.7(8) . .
F8 As2 F12 116.7(10) . .
F15 As3 F13 94.7(7) . 6_564
F15 As3 F13 94.7(7) . .
F13 As3 F13 170.6(14) 6_564 .
F15 As3 F14 141.6(5) . 6_564
F13 As3 F14 91.6(9) 6_564 6_564
F13 As3 F14 81.0(9) . 6_564
F15 As3 F14 141.6(5) . .
F13 As3 F14 81.0(9) 6_564 .
F13 As3 F14 91.6(9) . .
F14 As3 F14 76.8(11) 6_564 .
F15 As3 F14' 86.5(12) . .
F13 As3 F14' 112.9(13) 6_564 .
F13 As3 F14' 67.7(13) . .
F15 As3 F14' 86.4(12) . 6_564
F13 As3 F14' 67.7(13) 6_564 6_564
F13 As3 F14' 112.9(13) . 6_564
F14' As3 F14' 173(2) . 6_564
N1S C1S C2S 173(4) . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
N2S C3S C4S 155(5) . .
N2A C3A C4S 174(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N6 1.960(7) .
Fe1 N1 1.961(7) .
Fe1 N5 1.964(7) .
Fe1 N2 1.973(7) .
Fe1 N3 1.973(7) 16_656
Fe1 N4 1.985(7) 16_656
N1 C1 1.339(11) .
N1 C5 1.368(11) .
N2 C6 1.305(11) .
N2 C7 1.440(11) .
N3 C37 1.300(11) .
N3 C34 1.433(10) .
N3 Fe1 1.973(7) 11_666
N4 C42 1.340(11) .
N4 C38 1.378(11) .
N4 Fe1 1.984(7) 11_666
N5 C47 1.345(11) .
N5 C43 1.357(10) .
N6 C48 1.299(11) .
N6 C49 1.440(10) .
C1 C2 1.415(13) .
C1 H1 0.9500 .
C2 C3 1.379(15) .
C2 H2 0.9500 .
C3 C4 1.375(14) .
C3 H3 0.9500 .
C4 C5 1.379(13) .
C4 H4 0.9500 .
C5 C6 1.434(13) .
C6 H6 0.9500 .
C7 C8 1.385(12) .
C7 C12 1.388(13) .
C8 C9 1.389(13) .
C8 H8 0.9500 .
C9 C10 1.362(13) .
C9 H9 0.9500 .
C10 C11 1.382(13) .
C10 C13 1.508(13) .
C11 C12 1.389(12) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.339(13) .
C13 C18 1.434(13) .
C14 C15 1.405(12) .
C14 H14 0.9500 .
C15 C16 1.422(13) .
C15 C26 1.463(13) .
C16 C23 1.424(13) .
C16 C17 1.455(14) .
C17 C22 1.382(14) .
C17 C18 1.436(13) .
C18 C19 1.401(14) .
C19 C20 1.371(15) .
C19 H19 0.9500 .
C20 C21 1.430(16) .
C20 H20 0.9500 .
C21 C22 1.415(16) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.376(13) .
C23 H23 0.9500 .
C24 C25 1.458(13) .
C24 C31 1.503(13) .
C25 C30 1.401(13) .
C25 C26 1.405(13) .
C26 C27 1.398(13) .
C27 C28 1.404(15) .
C27 H27 0.9500 .
C28 C29 1.392(14) .
C28 H28 0.9500 .
C29 C30 1.373(14) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.378(13) .
C31 C36 1.396(13) .
C32 C33 1.393(13) .
C32 H32 0.9500 .
C33 C34 1.370(12) .
C33 H33 0.9500 .
C34 C35 1.380(12) .
C35 C36 1.386(12) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.434(12) .
C37 H37 0.9500 .
C38 C39 1.366(12) .
C39 C40 1.386(13) .
C39 H39 0.9500 .
C40 C41 1.373(14) .
C40 H40 0.9500 .
C41 C42 1.400(14) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C44 1.392(13) .
C43 H43 0.9500 .
C44 C45 1.361(15) .
C44 H44 0.9500 .
C45 C46 1.380(14) .
C45 H45 0.9500 .
C46 C47 1.401(13) .
C46 H46 0.9500 .
C47 C48 1.463(13) .
C48 H48 0.9500 .
C49 C50 1.379(9) .
C49 C54 1.382(9) .
C50 C51 1.398(7) .
C50 H50 0.9500 .
C51 C52 1.395(7) .
C51 H51 0.9500 .
C52 C53 1.373(7) .
C52 C55 1.502(6) .
C53 C54 1.392(7) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 C63 1.305(14) .
C55 C56 1.493(9) .
C56 C57 1.422(10) .
C56 C61 1.432(7) .
C57 C58 1.383(12) .
C57 H57 0.9500 .
C58 C59 1.387(12) .
C58 H58 0.9500 .
C59 C60 1.361(12) .
C59 H59 0.9500 .
C60 C61 1.416(11) .
C60 H60 0.9500 .
C61 C62 1.446(13) .
C62 C72 1.409(12) .
C62 C64 1.437(14) .
C63 C64 1.411(10) .
C63 H63 0.9500 .
C64 C65 1.417(14) .
C65 C70 1.417(7) .
C65 C66 1.419(12) .
C66 C67 1.366(12) .
C66 H66 0.9500 .
C67 C68 1.398(13) .
C67 H67 0.9500 .
C68 C69 1.355(12) .
C68 H68 0.9500 .
C69 C70 1.418(10) .
C69 H69 0.9500 .
C70 C71 1.389(9) .
C71 C72 1.464(13) .
C72 H72 0.9500 .
As1 F1 1.624(10) .
As1 F2 1.681(9) .
As1 F5 1.705(7) .
As1 F6 1.709(8) .
As1 F3 1.709(8) .
As1 F4 1.722(8) .
As2 F7 1.722(18) .
As2 F10 1.724(14) .
As2 F9 1.788(14) .
As2 F11 1.80(2) .
As2 F8 1.80(3) .
As2 F12 1.94(2) .
As3 F15 1.43(8) .
As3 F13 1.66(2) 6_564
As3 F13 1.66(2) .
As3 F14 1.673(14) 6_564
As3 F14 1.673(14) .
As3 F14' 1.68(2) .
As3 F14' 1.68(2) 6_564
N1S C1S 1.152(16) .
C1S C2S 1.441(16) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
N2S C3S 1.176(19) .
C3S C4S 1.468(19) .
N2A C3A 1.154(16) .
C3A C4S 1.459(16) .
