#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/80/1508069.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_1508069
loop_
_publ_author_name
'Zhu, Zhixue'
'Cardin, Christine J.'
'Gan, Yu'
'Colquhoun, Howard M.'
_publ_section_title
;
 Sequence-selective assembly of tweezer molecules on linear templates
 enables frameshift-reading of sequence information.
;
_journal_issue                   8
_journal_name_full               'Nature chemistry'
_journal_page_first              653
_journal_page_last               660
_journal_paper_doi               10.1038/nchem.699
_journal_volume                  2
_journal_year                    2010
_chemical_formula_sum            'C87 H54 F3 Fe N4 O9 S'
_chemical_formula_weight         1444.31
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2009-08-10 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.103(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.9190(19)
_cell_length_b                   25.0844(13)
_cell_length_c                   26.4151(13)
_cell_measurement_temperature    150(2)
_cell_volume                     18864.8(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.825
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S Ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21180
_diffrn_reflns_theta_full        61.64
_diffrn_reflns_theta_max         61.64
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.940
_exptl_absorpt_correction_T_max  .824
_exptl_absorpt_correction_T_min  .605
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             5960
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.340
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         12132
_refine_ls_number_restraints     1055
_refine_ls_restrained_S_all      1.332
_refine_ls_R_factor_all          0.2073
_refine_ls_R_factor_gt           0.1539
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4028
_refine_ls_wR_factor_ref         0.4331
_reflns_number_gt                5996
_reflns_number_total             12832
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            nchem.699-s2.cif
_cod_data_source_block           '[8(2)+1]'
_cod_original_cell_volume        18864.8(18)
_cod_original_sg_symbol_Hall     'C -2yc'
_cod_database_code               1508069
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C006 C 0.3169(3) 0.0575(3) 0.5928(3) 0.0547(18) Uiso 1 1 d U
C012 C 0.3698(4) 0.0506(3) 0.4145(3) 0.078(2) Uani 1 1 d U
C020 C 0.2925(4) 0.0306(3) 0.3715(3) 0.067(2) Uani 1 1 d U
C022 C 0.2208(5) 0.3022(4) 0.4091(5) 0.133(3) Uani 1 1 d U
H022 H 0.1984 0.2929 0.3807 0.159 Uiso 1 1 calc R
C024 C 0.2362(3) 0.0440(3) 0.5518(3) 0.063(2) Uani 1 1 d U
C031 C 0.4156(4) 0.3785(3) 0.4332(5) 0.135(4) Uani 1 1 d U
C040 C 0.2472(4) 0.3336(4) 0.6386(4) 0.115(3) Uani 1 1 d U
H040 H 0.2686 0.3399 0.6687 0.138 Uiso 1 1 calc R
C042 C 0.3018(5) 0.3155(4) 0.4445(5) 0.120(3) Uani 1 1 d U
C045 C 0.4351(4) 0.4345(3) 0.4308(4) 0.107(3) Uani 1 1 d U
C049 C 0.1663(4) 0.3202(4) 0.5953(5) 0.122(3) Uani 1 1 d U
H049 H 0.1346 0.3170 0.5970 0.146 Uiso 1 1 calc R
C052 C 0.4813(4) 0.4397(3) 0.4284(4) 0.108(3) Uani 1 1 d U
H052 H 0.4998 0.4097 0.4268 0.130 Uiso 1 1 calc R
C054 C 0.4070(4) 0.4776(4) 0.4341(5) 0.140(4) Uani 1 1 d U
H054 H 0.3764 0.4728 0.4396 0.167 Uiso 1 1 calc R
C055 C 0.1999(5) 0.3278(4) 0.6396(5) 0.117(3) Uani 1 1 d U
H055 H 0.1900 0.3290 0.6712 0.140 Uiso 1 1 calc R
C056 C 0.4249(5) 0.5298(4) 0.4292(5) 0.146(4) Uani 1 1 d U
C062 C 0.2690(5) 0.3061(4) 0.4044(5) 0.124(3) Uani 1 1 d U
H062 H 0.2774 0.3019 0.3723 0.149 Uiso 1 1 calc R
C069 C 0.3542(4) 0.3180(3) 0.4402(5) 0.126(3) Uani 1 1 d U
H06A H 0.3722 0.2985 0.4688 0.152 Uiso 1 1 calc R
H06B H 0.3586 0.3003 0.4088 0.152 Uiso 1 1 calc R
C075 C 0.5016(4) 0.4920(3) 0.4282(4) 0.103(3) Uani 1 1 d U
C080 C 0.4727(4) 0.5359(4) 0.4277(4) 0.116(3) Uani 1 1 d U
H080 H 0.4852 0.5700 0.4263 0.140 Uiso 1 1 calc R
C083 C 0.4006(5) 0.5792(4) 0.4382(7) 0.189(6) Uani 1 1 d U
C093 C 0.2865(8) 0.6130(5) 0.4701(7) 0.199(5) Uani 1 1 d U
C202 C 0.2157(7) 0.5960(10) 0.4097(9) 0.227(9) Uiso 1 1 d U
H202 H 0.1995 0.5924 0.3762 0.273 Uiso 1 1 calc R
C222 C 0.3352(8) 0.6250(7) 0.4700(9) 0.273(7) Uani 1 1 d U
H22A H 0.3488 0.6411 0.5026 0.328 Uiso 1 1 calc R
H22B H 0.3375 0.6504 0.4429 0.328 Uiso 1 1 calc R
C241 C 0.2561(9) 0.6012(5) 0.4162(7) 0.218(5) Uani 1 1 d U
H241 H 0.2712 0.5982 0.3880 0.261 Uiso 1 1 calc R
C599 C 0.4139(6) 0.1290(6) 0.2376(5) 0.136(4) Uani 1 1 d U
C601 C 0.35246(9) 0.04063(8) 0.31706(7) 0.074(2) Uani 1 1 d GU
C602 C 0.34423(10) -0.00405(8) 0.28564(7) 0.092(3) Uani 1 1 d GU
H602 H 0.3285 -0.0333 0.2961 0.110 Uiso 1 1 calc R
C603 C 0.35953(12) -0.00504(9) 0.23862(7) 0.101(3) Uani 1 1 d GU
H603 H 0.3540 -0.0349 0.2176 0.122 Uiso 1 1 calc R
C604 C 0.38306(12) 0.03864(10) 0.22301(8) 0.113(3) Uani 1 1 d GU
H604 H 0.3933 0.0380 0.1916 0.135 Uiso 1 1 calc R
C605 C 0.39129(11) 0.08332(9) 0.25443(8) 0.091(2) Uani 1 1 d GU
C606 C 0.37599(10) 0.08431(8) 0.30145(8) 0.086(2) Uani 1 1 d GU
H606 H 0.3815 0.1142 0.3225 0.104 Uiso 1 1 calc R
C611 C 0.29365(7) 0.03831(6) 0.42769(5) 0.0600(18) Uani 1 1 d RU
C612 C 0.33939(7) 0.04934(6) 0.45159(6) 0.0695(19) Uani 1 1 d RU
C613 C 0.34964(6) 0.05622(6) 0.50459(6) 0.078(2) Uani 1 1 d RU
H613 H 0.3802 0.0636 0.5206 0.094 Uiso 1 1 d R
C614 C 0.31414(6) 0.05208(5) 0.53369(5) 0.0656(19) Uani 1 1 d RU
C615 C 0.26840(6) 0.04106(5) 0.50979(5) 0.0601(18) Uani 1 1 d RU
C616 C 0.25815(6) 0.03417(5) 0.45679(5) 0.0651(19) Uani 1 1 d RU
H616 H 0.2275 0.0268 0.4408 0.078 Uiso 1 1 d R
C621 C 0.25350(7) 0.05595(5) 0.64450(5) 0.069(2) Uani 1 1 d RU
C622 C 0.26858(8) 0.09661(6) 0.67925(5) 0.088(3) Uani 1 1 d RU
H622 H 0.2880 0.1234 0.6706 0.105 Uiso 1 1 d R
C623 C 0.25455(9) 0.09728(6) 0.72696(6) 0.089(3) Uani 1 1 d RU
H623 H 0.2646 0.1245 0.7502 0.107 Uiso 1 1 d R
C624 C 0.22545(10) 0.05730(7) 0.73991(6) 0.105(3) Uani 1 1 d RU
H624 H 0.2161 0.0578 0.7718 0.126 Uiso 1 1 d R
C625 C 0.21038(9) 0.01665(6) 0.70516(6) 0.093(3) Uani 1 1 d RU
C626 C 0.22440(8) 0.01597(5) 0.65746(6) 0.086(3) Uani 1 1 d RU
H626 H 0.2143 -0.0112 0.6342 0.103 Uiso 1 1 d R
C631 C 0.19695(9) -0.07245(6) 0.71601(7) 0.091(3) Uani 1 1 d RU
C632 C 0.16235(10) -0.11080(7) 0.70217(8) 0.099(3) Uani 1 1 d RU
H632 H 0.1309 -0.1009 0.6954 0.119 Uiso 1 1 d R
C633 C 0.17477(10) -0.16399(7) 0.69838(8) 0.107(3) Uani 1 1 d RU
H633 H 0.1516 -0.1896 0.6891 0.128 Uiso 1 1 d R
C634 C 0.22180(11) -0.17884(6) 0.70843(8) 0.103(3) Uani 1 1 d RU
C635 C 0.25640(10) -0.14049(6) 0.72226(7) 0.087(2) Uani 1 1 d RU
H635 H 0.2879 -0.1504 0.7290 0.105 Uiso 1 1 d R
C636 C 0.24398(10) -0.08730(6) 0.72605(6) 0.096(3) Uani 1 1 d RU
H636 H 0.2671 -0.0616 0.7353 0.115 Uiso 1 1 d R
C641 C 0.24438(11) -0.24795(5) 0.63268(8) 0.091(2) Uani 1 1 d RU
C642 C 0.20429(11) -0.26059(5) 0.59745(9) 0.093(2) Uani 1 1 d RU
H642 H 0.1764 -0.2685 0.6089 0.112 Uiso 1 1 d R
C643 C 0.20646(11) -0.26148(5) 0.54524(9) 0.077(2) Uani 1 1 d RU
H643 H 0.1798 -0.2702 0.5215 0.093 Uiso 1 1 d R
C644 C 0.24805(10) -0.24941(5) 0.52815(8) 0.071(2) Uani 1 1 d RU
C645 C 0.28814(10) -0.23679(5) 0.56338(8) 0.093(3) Uani 1 1 d RU
H645 H 0.3160 -0.2287 0.5519 0.112 Uiso 1 1 d R
C646 C 0.28665(10) -0.23622(5) 0.61569(8) 0.105(3) Uani 1 1 d RU
H646 H 0.3135 -0.2279 0.6393 0.126 Uiso 1 1 d R
C701 C 0.26075(17) 0.61033(5) 0.51101(14) 0.193(4) Uani 1 1 d RU
C702 C 0.27930(17) 0.61667(5) 0.56288(14) 0.183(4) Uani 1 1 d RU
H702 H 0.3113 0.6228 0.5732 0.220 Uiso 1 1 d R
C703 C 0.25003(17) 0.61392(5) 0.59930(14) 0.181(5) Uani 1 1 d RU
H703 H 0.2624 0.6182 0.6340 0.218 Uiso 1 1 d R
C704 C 0.20222(17) 0.60484(5) 0.58385(14) 0.177(4) Uani 1 1 d RU
C705 C 0.18368(17) 0.59850(5) 0.53199(14) 0.186(4) Uani 1 1 d RU
C706 C 0.21294(17) 0.60124(5) 0.49557(14) 0.183(4) Uani 1 1 d RU
C707 C 0.19440(16) 0.59491(6) 0.44370(14) 0.206(5) Uani 1 1 d RU
C708 C 0.14659(16) 0.58582(7) 0.42825(14) 0.229(6) Uani 1 1 d RU
H708 H 0.1342 0.5816 0.3936 0.274 Uiso 1 1 d R
C709 C 0.11733(16) 0.58307(7) 0.46467(14) 0.211(5) Uani 1 1 d RU
H709 H 0.0853 0.5770 0.4543 0.253 Uiso 1 1 d R
C710 C 0.13587(16) 0.58941(7) 0.51654(14) 0.200(5) Uani 1 1 d RU
C711 C 0.26218(10) 0.32961(5) 0.59047(8) 0.108(3) Uani 1 1 d RU
C712 C 0.30922(10) 0.33407(5) 0.58609(8) 0.115(3) Uani 1 1 d RU
H712 H 0.3319 0.3390 0.6153 0.138 Uiso 1 1 d R
C713 C 0.32235(10) 0.33116(5) 0.53800(9) 0.109(3) Uani 1 1 d RU
H713 H 0.3538 0.3341 0.5351 0.131 Uiso 1 1 d R
C714 C 0.28843(10) 0.32379(5) 0.49429(8) 0.095(2) Uani 1 1 d RU
C715 C 0.24138(10) 0.31933(5) 0.49867(8) 0.105(3) Uani 1 1 d RU
C716 C 0.22825(10) 0.32224(5) 0.54676(8) 0.089(2) Uani 1 1 d RU
C717 C 0.18121(10) 0.31779(6) 0.55114(9) 0.097(3) Uani 1 1 d RU
C718 C 0.14729(9) 0.31041(6) 0.50743(9) 0.109(3) Uani 1 1 d RU
H718 H 0.1158 0.3074 0.5104 0.130 Uiso 1 1 d R
C719 C 0.16041(9) 0.30750(6) 0.45934(9) 0.113(3) Uani 1 1 d RU
H719 H 0.1377 0.3026 0.4301 0.135 Uiso 1 1 d R
C720 C 0.20746(9) 0.31196(6) 0.45496(8) 0.100(3) Uani 1 1 d RU
C721 C 0.5515(2) 0.4990(3) 0.4287(4) 0.127(3) Uani 1 1 d GU
C722 C 0.5776(3) 0.5471(2) 0.4375(4) 0.136(3) Uani 1 1 d GU
H722 H 0.5662 0.5797 0.4467 0.164 Uiso 1 1 calc R
C723 C 0.6241(3) 0.5366(3) 0.4297(5) 0.203(4) Uani 1 1 d GU
H723 H 0.6485 0.5612 0.4329 0.244 Uiso 1 1 calc R
C724 C 0.6267(3) 0.4821(4) 0.4161(6) 0.263(5) Uani 1 1 d GU
H724 H 0.6532 0.4647 0.4089 0.315 Uiso 1 1 calc R
C725 C 0.5818(3) 0.4588(3) 0.4155(5) 0.211(4) Uani 1 1 d GU
H725 H 0.5738 0.4235 0.4078 0.254 Uiso 1 1 calc R
C812 C 0.1067(8) 0.5823(7) 0.5541(7) 0.223(6) Uani 1 1 d U
H812 H 0.0750 0.5731 0.5473 0.267 Uiso 1 1 calc R
C821 C 0.5539(7) 0.4918(6) 0.3007(6) 0.322(7) Uani 1 1 d GU
H821 H 0.5454 0.4562 0.2958 0.386 Uiso 1 1 calc R
C822 C 0.5230(5) 0.5349(8) 0.3053(4) 0.274(7) Uani 1 1 d GU
H822 H 0.4907 0.5324 0.3039 0.329 Uiso 1 1 calc R
C823 C 0.5501(8) 0.5824(5) 0.3123(5) 0.305(8) Uani 1 1 d GU
H823 H 0.5386 0.6165 0.3164 0.365 Uiso 1 1 calc R
C824 C 0.5977(7) 0.5687(8) 0.3121(6) 0.342(8) Uani 1 1 d GU
H824 H 0.6229 0.5922 0.3160 0.411 Uiso 1 1 calc R
C825 C 0.6001(6) 0.5127(8) 0.3050(7) 0.367(7) Uani 1 1 d GU
H825 H 0.6271 0.4931 0.3034 0.440 Uiso 1 1 calc R
O1 O 0.2592(2) 0.0237(2) 0.3397(2) 0.0845(17) Uani 1 1 d U
O2 O 0.4100(2) 0.0590(3) 0.41742(19) 0.0921(19) Uani 1 1 d U
O3 O 0.34940(19) 0.0646(2) 0.6235(2) 0.0802(16) Uiso 1 1 d U
O4 O 0.1966(2) 0.0379(2) 0.54198(18) 0.0717(15) Uani 1 1 d U
O5 O 0.1803(2) -0.0217(2) 0.7190(2) 0.106(2) Uani 1 1 d U
O6 O 0.2043(3) -0.2786(3) 0.7062(3) 0.135(2) Uani 1 1 d U
O7 O 0.2870(4) -0.2496(3) 0.7282(3) 0.142(3) Uani 1 1 d U
O11 O 0.4405(3) 0.3403(2) 0.4248(4) 0.188(4) Uani 1 1 d U
N3 N 0.3726(3) 0.3717(2) 0.4402(3) 0.106(3) Uani 1 1 d U
H3 H 0.3553 0.3986 0.4448 0.127 Uiso 1 1 calc R
N4 N 0.3621(6) 0.5759(4) 0.4619(7) 0.260(7) Uani 1 1 d U
H4 H 0.3535 0.5455 0.4720 0.312 Uiso 1 1 calc R
O14 O 0.4101(3) 0.6225(3) 0.4188(4) 0.173(4) Uani 1 1 d U
N1 N 0.2671(2) 0.0523(2) 0.5934(2) 0.0630(15) Uani 1 1 d U
N2 N 0.3382(3) 0.0404(2) 0.3661(2) 0.0769(17) Uani 1 1 d U
S1 S 0.24147(15) -0.24336(10) 0.69784(11) 0.1185(11) Uani 1 1 d U
Fe1 Fe 0.57873(9) 0.51873(9) 0.36528(12) 0.1878(13) Uani 1 1 d U
C899 C 0.1801(8) 0.6029(6) 0.6166(7) 0.197(6) Uani 1 1 d U
H899 H 0.1938 0.6089 0.6506 0.236 Uiso 1 1 calc R
C898 C 0.1333(8) 0.5914(6) 0.6032(8) 0.205(6) Uani 1 1 d U
H898 H 0.1168 0.5894 0.6304 0.246 Uiso 1 1 calc R
F1 F 0.4426(4) 0.1207(4) 0.2072(4) 0.257(5) Uani 1 1 d U
F2 F 0.3851(3) 0.1628(4) 0.2094(5) 0.253(5) Uani 1 1 d U
F3 F 0.4372(4) 0.1570(4) 0.2709(3) 0.237(5) Uani 1 1 d U
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'
O O 0.0492 0.0322 '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'
S S 0.3331 0.5567 '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'
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_3
O3 C006 N1 134.6(7) .
O3 C006 C614 128.1(6) .
N1 C006 C614 97.2(5) .
O2 C012 C612 133.0(8) .
O2 C012 N2 123.6(7) .
C612 C012 N2 103.4(7) .
O1 C020 N2 129.3(7) .
O1 C020 C611 127.2(8) .
N2 C020 C611 103.0(7) .
C720 C022 C062 120.1(12) .
O4 C024 N1 136.5(8) .
O4 C024 C615 122.1(7) .
N1 C024 C615 101.4(6) .
O11 C031 N3 121.7(8) .
O11 C031 C045 118.2(8) .
N3 C031 C045 119.9(8) .
C055 C040 C711 117.9(10) .
C062 C042 C714 119.1(12) .
C062 C042 C069 122.0(12) .
C714 C042 C069 118.9(11) .
C052 C045 C054 121.9(9) .
C052 C045 C031 117.9(8) .
C054 C045 C031 120.1(9) .
C717 C049 C055 117.5(11) .
C045 C052 C075 119.6(9) .
C045 C054 C056 119.7(10) .
C040 C055 C049 123.1(12) .
C080 C056 C054 118.7(10) .
C080 C056 C083 114.6(10) .
C054 C056 C083 125.0(10) .
C042 C062 C022 121.5(13) .
N3 C069 C042 113.7(8) .
C080 C075 C052 118.9(10) .
C080 C075 C721 120.1(8) .
C052 C075 C721 121.0(9) .
C075 C080 C056 120.7(9) .
O14 C083 N4 119.3(11) .
O14 C083 C056 121.7(12) .
N4 C083 C056 118.3(10) .
C701 C093 C222 130.9(19) .
C701 C093 C241 113.5(18) .
C222 C093 C241 116(2) .
C241 C202 C707 123(2) .
C093 C222 N4 111.4(16) .
C202 C241 C093 123(2) .
F3 C599 F1 102.1(14) .
F3 C599 F2 104.3(14) .
F1 C599 F2 99.6(11) .
F3 C599 C605 117.4(11) .
F1 C599 C605 116.8(12) .
F2 C599 C605 114.3(12) .
C602 C601 C606 120.0 .
C602 C601 N2 119.5(3) .
C606 C601 N2 120.5(3) .
C603 C602 C601 120.0 .
C602 C603 C604 120.0 .
C605 C604 C603 120.0 .
C606 C605 C604 120.0 .
C606 C605 C599 119.9(6) .
C604 C605 C599 120.0(6) .
C605 C606 C601 120.0 .
C616 C611 C612 120.0 .
C616 C611 C020 130.6(4) .
C612 C611 C020 109.4(4) .
C613 C612 C611 120.0 .
C613 C612 C012 129.9(4) .
C611 C612 C012 110.1(4) .
C614 C613 C612 120.0 .
C613 C614 C615 120.0 .
C613 C614 C006 129.5(3) .
C615 C614 C006 110.5(3) .
C616 C615 C614 120.0 .
C616 C615 C024 132.0(3) .
C614 C615 C024 107.8(3) .
C611 C616 C615 120.0 .
C622 C621 C626 120.0 .
C622 C621 N1 123.2(2) .
C626 C621 N1 116.8(2) .
C621 C622 C623 120.0 .
C624 C623 C622 120.0 .
C625 C624 C623 120.0 .
O5 C625 C624 118.2(2) .
O5 C625 C626 121.8(2) .
C624 C625 C626 120.0 .
C625 C626 C621 120.0 .
O5 C631 C632 114.5(3) .
O5 C631 C636 125.5(3) .
C632 C631 C636 120.0 .
C631 C632 C633 120.0 .
C632 C633 C634 120.0 .
C635 C634 C633 120.0 .
C635 C634 S1 116.22(17) .
C633 C634 S1 123.40(17) .
C636 C635 C634 120.0 .
C635 C636 C631 120.0 .
C642 C641 C646 120.3 .
C642 C641 S1 119.84(18) .
C646 C641 S1 119.82(17) .
C641 C642 C643 119.3 .
C644 C643 C642 120.7 .
C643 C644 C645 120.0 .
C643 C644 C644 122.2(2) 7_546
C645 C644 C644 117.7(2) 7_546
C644 C645 C646 120.0 .
C645 C646 C641 119.7 .
C702 C701 C706 120.0 .
C702 C701 C093 125.7(9) .
C706 C701 C093 114.3(9) .
C703 C702 C701 120.0 .
C704 C703 C702 120.0 .
C899 C704 C703 115.9(11) .
C899 C704 C705 124.1(11) .
C703 C704 C705 120.0 .
C706 C705 C704 120.0 .
C706 C705 C710 120.0 .
C704 C705 C710 120.0 .
C705 C706 C707 120.0 .
C705 C706 C701 120.0 .
C707 C706 C701 120.0 .
C202 C707 C706 126.0(11) .
C202 C707 C708 114.0(11) .
C706 C707 C708 120.0 .
C709 C708 C707 120.0 .
C708 C709 C710 120.0 .
C709 C710 C705 120.0 .
C709 C710 C812 120.0(9) .
C705 C710 C812 119.8(9) .
C712 C711 C716 120.0 .
C712 C711 C040 121.8(5) .
C716 C711 C040 118.2(5) .
C713 C712 C711 120.0 .
C712 C713 C714 120.0 .
C715 C714 C713 120.0 .
C715 C714 C042 119.0(6) .
C713 C714 C042 120.7(6) .
C716 C715 C720 120.0 .
C716 C715 C714 120.0 .
C720 C715 C714 120.0 .
C717 C716 C715 120.0 .
C717 C716 C711 120.0 .
C715 C716 C711 120.0 .
C049 C717 C716 123.3(6) .
C049 C717 C718 116.7(6) .
C716 C717 C718 120.0 .
C717 C718 C719 120.0 .
C720 C719 C718 120.0 .
C022 C720 C719 119.7(6) .
C022 C720 C715 119.7(6) .
C719 C720 C715 120.0 .
C725 C721 C722 108.0 .
C725 C721 C075 124.6(7) .
C722 C721 C075 127.1(7) .
C725 C721 Fe1 67.9(4) .
C722 C721 Fe1 69.9(4) .
C075 C721 Fe1 123.4(7) .
C723 C722 C721 108.0 .
C723 C722 Fe1 68.2(4) .
C721 C722 Fe1 69.3(4) .
C724 C723 C722 108.0 .
C724 C723 Fe1 68.1(4) .
C722 C723 Fe1 70.8(4) .
C723 C724 C725 108.0 .
C723 C724 Fe1 70.2(4) .
C725 C724 Fe1 69.7(4) .
C724 C725 C721 108.0 .
C724 C725 Fe1 68.4(4) .
C721 C725 Fe1 70.8(4) .
C898 C812 C710 109.1(19) .
C822 C821 C825 108.0 .
C822 C821 Fe1 78.1(5) .
C825 C821 Fe1 65.6(5) .
C821 C822 C823 108.0 .
C821 C822 Fe1 60.3(5) .
C823 C822 Fe1 74.3(5) .
C822 C823 C824 108.0 .
C822 C823 Fe1 67.0(5) .
C824 C823 Fe1 64.3(4) .
C825 C824 C823 108.0 .
C825 C824 Fe1 60.4(5) .
C823 C824 Fe1 76.5(5) .
C824 C825 C821 108.0 .
C824 C825 Fe1 76.6(6) .
C821 C825 Fe1 68.9(6) .
C631 O5 C625 112.7(5) .
C031 N3 C069 118.8(7) .
C083 N4 C222 120.2(13) .
C024 N1 C006 122.8(7) .
C024 N1 C621 121.8(6) .
C006 N1 C621 115.4(5) .
C020 N2 C601 122.0(6) .
C020 N2 C012 114.0(7) .
C601 N2 C012 124.0(6) .
O7 S1 O6 119.2(5) .
O7 S1 C641 110.4(4) .
O6 S1 C641 106.2(3) .
O7 S1 C634 107.8(3) .
O6 S1 C634 105.7(4) .
C641 S1 C634 106.97(17) .
C825 Fe1 C821 45.5(3) .
C825 Fe1 C724 104.6(7) .
C821 Fe1 C724 124.5(7) .
C825 Fe1 C725 122.6(7) .
C821 Fe1 C725 107.6(6) .
C724 Fe1 C725 41.9(3) .
C825 Fe1 C723 119.4(7) .
C821 Fe1 C723 161.6(7) .
C724 Fe1 C723 41.7(3) .
C725 Fe1 C723 70.0(3) .
C825 Fe1 C721 160.8(7) .
C821 Fe1 C721 121.6(5) .
C724 Fe1 C721 69.8(3) .
C725 Fe1 C721 41.2(2) .
C723 Fe1 C721 69.3(3) .
C825 Fe1 C824 43.0(3) .
C821 Fe1 C824 72.4(4) .
C724 Fe1 C824 120.9(7) .
C725 Fe1 C824 159.9(7) .
C723 Fe1 C824 103.5(5) .
C721 Fe1 C824 155.7(7) .
C825 Fe1 C722 156.1(7) .
C821 Fe1 C722 156.5(6) .
C724 Fe1 C722 69.7(3) .
C725 Fe1 C722 69.4(3) .
C723 Fe1 C722 41.0(2) .
C721 Fe1 C722 40.77(17) .
C824 Fe1 C722 118.8(5) .
C825 Fe1 C822 71.7(4) .
C821 Fe1 C822 41.6(3) .
C724 Fe1 C822 163.5(6) .
C725 Fe1 C822 126.0(6) .
C723 Fe1 C822 154.2(6) .
C721 Fe1 C822 108.2(4) .
C824 Fe1 C822 67.8(4) .
C722 Fe1 C822 120.2(5) .
C825 Fe1 C823 69.4(4) .
C821 Fe1 C823 68.7(4) .
C724 Fe1 C823 156.1(7) .
C725 Fe1 C823 160.4(6) .
C723 Fe1 C823 119.8(6) .
C721 Fe1 C823 123.1(5) .
C824 Fe1 C823 39.1(2) .
C722 Fe1 C823 106.1(4) .
C822 Fe1 C823 38.7(2) .
C704 C899 C898 118(2) .
C899 C898 C812 129(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C006 O3 1.142(7) .
C006 N1 1.448(9) .
C006 C614 1.556(7) .
C012 O2 1.172(9) .
C012 C612 1.428(8) .
C012 N2 1.456(11) .
C020 O1 1.175(9) .
C020 N2 1.378(10) .
C020 C611 1.491(7) .
C022 C720 1.355(12) .
C022 C062 1.426(15) .
C024 O4 1.139(8) .
C024 N1 1.307(9) .
C024 C615 1.571(9) .
C031 O11 1.242(10) .
C031 N3 1.300(10) .
C031 C045 1.520(12) .
C040 C055 1.380(14) .
C040 C711 1.417(11) .
C042 C062 1.313(14) .
C042 C714 1.450(12) .
C042 C069 1.540(14) .
C045 C052 1.357(12) .
C045 C054 1.363(12) .
C049 C717 1.313(11) .
C049 C055 1.397(13) .
C052 C075 1.436(11) .
C054 C056 1.422(13) .
C056 C080 1.401(14) .
C056 C083 1.462(14) .
C069 N3 1.448(10) .
C075 C080 1.380(12) .
C075 C721 1.452(11) .
C083 O14 1.253(12) .
C083 N4 1.372(14) .
C093 C701 1.42(2) .
C093 C222 1.44(2) .
C093 C241 1.56(2) .
C202 C241 1.16(3) .
C202 C707 1.18(2) .
C222 N4 1.492(16) .
C599 F3 1.230(14) .
C599 F1 1.269(13) .
C599 F2 1.322(15) .
C599 C605 1.429(13) .
C601 C602 1.3900 .
C601 C606 1.3900 .
C601 N2 1.426(6) .
C602 C603 1.3900 .
C603 C604 1.3900 .
C604 C605 1.3900 .
C605 C606 1.3900 .
C611 C616 1.3900 .
C611 C612 1.3900 .
C612 C613 1.3900 .
C613 C614 1.3899 .
C614 C615 1.3900 .
C615 C616 1.3900 .
C621 C622 1.3900 .
C621 C626 1.3901 .
C621 N1 1.474(6) .
C622 C623 1.3900 .
C623 C624 1.3900 .
C624 C625 1.3899 .
C625 O5 1.388(6) .
C625 C626 1.3900 .
C631 O5 1.369(5) .
C631 C632 1.3900 .
C631 C636 1.3900 .
C632 C633 1.3900 .
C633 C634 1.3900 .
C634 C635 1.3900 .
C634 S1 1.754(3) .
C635 C636 1.3899 .
C641 C642 1.3899 .
C641 C646 1.4054 .
C641 S1 1.742(3) .
C642 C643 1.3917 .
C643 C644 1.3900 .
C644 C645 1.3900 .
C644 C644 1.512(4) 7_546
C645 C646 1.3900 .
C701 C702 1.3900 .
C701 C706 1.3901 .
C702 C703 1.3900 .
C703 C704 1.3899 .
C704 C899 1.162(18) .
C704 C705 1.3900 .
C705 C706 1.3900 .
C705 C710 1.3900 .
C706 C707 1.3900 .
C707 C708 1.3900 .
C708 C709 1.3900 .
C709 C710 1.3900 .
C710 C812 1.42(2) .
C711 C712 1.3900 .
C711 C716 1.3900 .
C712 C713 1.3900 .
C713 C714 1.3900 .
C714 C715 1.3900 .
C715 C716 1.3900 .
C715 C720 1.3900 .
C716 C717 1.3900 .
C717 C718 1.3900 .
C718 C719 1.3900 .
C719 C720 1.3900 .
C721 C725 1.4200 .
C721 C722 1.4200 .
C721 Fe1 2.035(9) .
C722 C723 1.4200 .
C722 Fe1 2.042(9) .
C723 C724 1.4200 .
C723 Fe1 2.008(12) .
C724 C725 1.4200 .
C724 Fe1 1.979(13) .
C725 Fe1 1.996(12) .
C812 C898 1.41(2) .
C821 C822 1.4200 .
C821 C825 1.4200 .
C821 Fe1 1.857(15) .
C822 C823 1.4200 .
C822 Fe1 2.092(14) .
C823 C824 1.4200 .
C823 Fe1 2.187(14) .
C824 C825 1.4200 .
C824 Fe1 2.027(13) .
C825 Fe1 1.813(13) .
O6 S1 1.437(8) .
O7 S1 1.425(8) .
C899 C898 1.37(2) .
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 0.000 0.500 -0.004 3501 1553 ' '
2 0.500 0.000 0.003 3501 1553 ' '
